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 2apg_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKPIKNIVIV GGGTAGWMAA SYLVRALQQQ ANITLIESAA IPRIGVGEAT DATA SEQUENCE IPSLQKVFFD FLGIPEREWM PQVNGAFKAA IKFVNWRKSP DPSRDDHFYH DATA SEQUENCE LFGNVPNCDG VPLTHYWLRK REQGFQQPME YACYPQPGAL DGKLAPCLSD DATA SEQUENCE GTRQMSHAWH FDAHLVADFL KRWAVERGVN RVVDEVVDVR LNNRGYISNL DATA SEQUENCE LTKEGRTLEA DLFIDCSGMR GLLINQALKE PFIDMSDYLL CDSAVASAVP DATA SEQUENCE NDDARDGVEP YTSSIAMNSG WTWKIPMLGR FGSGYVFSSH FTSRDQATAD DATA SEQUENCE FLKLWGLSDN QPLNQIKFRV GRNKRAWVNN CVSIGLSSCF LEPLESTGIY DATA SEQUENCE FIYAALYQLV KHFPDTSFDP RLSDAFNAEI VHMFDDCRDF VQAHYFTTSR DATA SEQUENCE DDTPFWLANR HDLRLSDAIK EKVQRYKAGL PLTTTSFDDS TYYETFDYEF DATA SEQUENCE KNFWLNGNYY CIFAGLGMLP DRSLPLLQHR PESIEKAEAM FASIRREAER DATA SEQUENCE LRTSLPTNYD YLRSLRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.502 175.510 -0.014 0.000 1.280 2 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 3 K N 1.193 121.584 120.400 -0.015 0.000 2.270 3 K HA 0.417 3.850 4.320 -1.480 0.000 0.276 3 K C -2.463 174.126 176.600 -0.018 0.000 1.023 3 K CA -0.894 55.386 56.287 -0.011 0.000 0.955 3 K CB 0.367 32.864 32.500 -0.004 0.000 0.975 3 K HN 0.136 nan 8.250 nan 0.000 0.471 4 P HA 0.007 nan 4.420 nan 0.000 0.271 4 P C -0.310 176.994 177.300 0.006 0.000 1.218 4 P CA -0.377 62.729 63.100 0.011 0.000 0.780 4 P CB 0.306 32.021 31.700 0.025 0.000 0.901 5 I N 3.207 123.785 120.570 0.014 0.000 2.662 5 I HA -0.066 3.216 4.170 -1.480 0.000 0.285 5 I C 1.417 177.577 176.117 0.072 0.000 1.161 5 I CA 0.986 62.302 61.300 0.026 0.000 1.415 5 I CB -0.368 37.654 38.000 0.036 0.000 1.385 5 I HN 0.517 nan 8.210 nan 0.000 0.552 6 K N 4.028 124.448 120.400 0.033 0.000 2.362 6 K HA 0.166 3.598 4.320 -1.480 0.000 0.203 6 K C 0.170 176.773 176.600 0.005 0.000 1.198 6 K CA -0.010 56.289 56.287 0.021 0.000 0.908 6 K CB 0.374 32.877 32.500 0.006 0.000 1.236 6 K HN 0.493 nan 8.250 nan 0.000 0.487 7 N N 1.761 120.449 118.700 -0.019 0.000 2.422 7 N HA 0.302 4.154 4.740 -1.480 0.000 0.266 7 N C -0.896 174.550 175.510 -0.108 0.000 1.007 7 N CA 0.086 53.102 53.050 -0.056 0.000 0.941 7 N CB 1.433 39.881 38.487 -0.066 0.000 1.115 7 N HN 0.080 nan 8.380 nan 0.000 0.492 8 I N 1.552 122.061 120.570 -0.102 0.000 2.498 8 I HA 0.337 3.620 4.170 -1.480 0.000 0.290 8 I C -0.479 175.541 176.117 -0.162 0.000 1.032 8 I CA -0.969 60.249 61.300 -0.137 0.000 1.073 8 I CB 2.205 40.187 38.000 -0.031 0.000 1.251 8 I HN -0.033 nan 8.210 nan 0.000 0.426 9 V N 7.118 126.880 119.914 -0.253 0.000 2.495 9 V HA 0.488 3.720 4.120 -1.480 0.000 0.298 9 V C -0.163 175.898 176.094 -0.054 0.000 1.031 9 V CA -0.470 61.749 62.300 -0.136 0.000 0.871 9 V CB 2.086 33.851 31.823 -0.097 0.000 0.988 9 V HN 0.460 nan 8.190 nan 0.000 0.432 10 I N 4.871 125.405 120.570 -0.059 0.000 2.378 10 I HA 0.421 3.703 4.170 -1.480 0.000 0.291 10 I C -0.424 175.650 176.117 -0.073 0.000 0.992 10 I CA -0.741 60.515 61.300 -0.074 0.000 1.154 10 I CB 1.990 39.901 38.000 -0.149 0.000 1.315 10 I HN 0.252 nan 8.210 nan 0.000 0.448 11 V N 5.776 125.669 119.914 -0.035 0.000 2.364 11 V HA 0.820 4.052 4.120 -1.480 0.000 0.272 11 V C 0.424 176.473 176.094 -0.075 0.000 1.036 11 V CA -0.210 62.067 62.300 -0.038 0.000 0.880 11 V CB 0.625 32.447 31.823 -0.001 0.000 0.991 11 V HN 1.046 nan 8.190 nan 0.000 0.460 12 G N 3.571 112.305 108.800 -0.108 0.000 2.764 12 G HA2 0.321 3.393 3.960 -1.480 0.000 0.678 12 G HA3 0.321 3.393 3.960 -1.480 0.000 0.678 12 G C -0.015 174.756 174.900 -0.215 0.000 1.341 12 G CA -0.394 44.642 45.100 -0.106 0.000 0.836 12 G HN 1.111 nan 8.290 nan 0.000 0.632 13 G N 0.164 108.887 108.800 -0.129 0.000 3.993 13 G HA2 0.678 3.750 3.960 -1.480 0.000 0.294 13 G HA3 0.678 3.750 3.960 -1.480 0.000 0.294 13 G C 0.811 175.804 174.900 0.156 0.000 1.043 13 G CA 1.026 46.047 45.100 -0.131 0.000 0.839 13 G HN 1.299 nan 8.290 nan 0.000 0.516 14 G N -0.180 108.669 108.800 0.081 0.000 2.508 14 G HA2 0.351 3.423 3.960 -1.480 0.000 0.278 14 G HA3 0.351 3.423 3.960 -1.480 0.000 0.278 14 G C 1.177 176.199 174.900 0.203 0.000 1.389 14 G CA 0.526 45.716 45.100 0.150 0.000 1.050 14 G HN 0.043 nan 8.290 nan 0.000 0.522 15 T N 0.766 115.434 114.554 0.190 0.000 2.720 15 T HA -0.144 3.318 4.350 -1.480 0.000 0.268 15 T C 2.729 177.487 174.700 0.097 0.000 1.037 15 T CA 1.993 64.195 62.100 0.171 0.000 1.144 15 T CB -0.443 68.522 68.868 0.162 0.000 0.864 15 T HN 0.595 nan 8.240 nan 0.000 0.444 16 A N 1.518 124.376 122.820 0.062 0.000 1.877 16 A HA 0.126 3.558 4.320 -1.480 0.000 0.216 16 A C 2.681 180.259 177.584 -0.010 0.000 1.186 16 A CA 1.868 53.914 52.037 0.015 0.000 0.620 16 A CB -1.449 17.565 19.000 0.022 0.000 0.822 16 A HN 0.510 nan 8.150 nan 0.000 0.443 17 G N -1.677 107.087 108.800 -0.061 0.000 2.421 17 G HA2 -0.256 2.817 3.960 -1.480 0.000 0.216 17 G HA3 -0.256 2.817 3.960 -1.480 0.000 0.216 17 G C 1.447 176.190 174.900 -0.262 0.000 1.171 17 G CA 0.950 45.917 45.100 -0.223 0.000 0.775 17 G HN 0.670 nan 8.290 nan 0.000 0.543 18 W N 0.237 121.579 121.300 0.069 0.000 2.476 18 W HA 0.216 3.987 4.660 -1.481 0.000 0.281 18 W C 2.920 179.520 176.519 0.136 0.000 1.230 18 W CA 0.108 57.513 57.345 0.101 0.000 1.287 18 W CB -0.067 29.453 29.460 0.100 0.000 1.108 18 W HN 0.084 nan 8.180 nan 0.000 0.567 19 M N -0.099 119.655 119.600 0.256 0.000 2.117 19 M HA -0.198 3.394 4.480 -1.480 0.000 0.262 19 M C 2.403 178.879 176.300 0.293 0.000 1.065 19 M CA 1.935 57.343 55.300 0.180 0.000 1.114 19 M CB -0.832 31.619 32.600 -0.248 0.000 1.361 19 M HN 0.076 nan 8.290 nan 0.000 0.408 20 A N 0.375 123.286 122.820 0.153 0.000 1.877 20 A HA -0.067 3.365 4.320 -1.480 0.000 0.216 20 A C 2.362 180.062 177.584 0.193 0.000 1.186 20 A CA 1.961 54.082 52.037 0.140 0.000 0.620 20 A CB -0.946 18.072 19.000 0.029 0.000 0.822 20 A HN 0.500 nan 8.150 nan 0.000 0.443 21 A N 0.302 123.218 122.820 0.160 0.000 1.877 21 A HA -0.115 3.317 4.320 -1.480 0.000 0.216 21 A C 2.555 180.341 177.584 0.335 0.000 1.186 21 A CA 2.580 54.733 52.037 0.195 0.000 0.620 21 A CB -1.004 18.093 19.000 0.162 0.000 0.822 21 A HN 0.981 nan 8.150 nan 0.000 0.443 22 S N -2.043 113.925 115.700 0.446 0.000 2.371 22 S HA -0.167 3.415 4.470 -1.480 0.000 0.224 22 S C 1.969 176.790 174.600 0.368 0.000 1.029 22 S CA 1.283 59.776 58.200 0.489 0.000 0.978 22 S CB -0.831 62.611 63.200 0.403 0.000 0.833 22 S HN 0.542 nan 8.310 nan 0.000 0.466 23 Y N 2.285 122.735 120.300 0.251 0.000 2.181 23 Y HA 0.027 3.687 4.550 -1.483 0.000 0.288 23 Y C 2.107 178.148 175.900 0.234 0.000 1.146 23 Y CA 1.508 59.747 58.100 0.232 0.000 1.164 23 Y CB -0.328 38.267 38.460 0.225 0.000 0.982 23 Y HN 0.205 nan 8.280 nan 0.000 0.515 24 L N -1.741 119.664 121.223 0.303 0.000 2.072 24 L HA -0.169 3.284 4.340 -1.480 0.000 0.205 24 L C 2.433 179.351 176.870 0.080 0.000 1.079 24 L CA 0.875 55.806 54.840 0.151 0.000 0.752 24 L CB -0.736 41.405 42.059 0.136 0.000 0.906 24 L HN 0.079 nan 8.230 nan 0.000 0.436 25 V N 0.102 120.099 119.914 0.137 0.000 2.626 25 V HA -0.263 2.969 4.120 -1.480 0.000 0.252 25 V C 2.768 178.892 176.094 0.052 0.000 1.067 25 V CA 1.685 64.036 62.300 0.086 0.000 1.081 25 V CB -0.206 31.682 31.823 0.107 0.000 0.686 25 V HN 0.407 nan 8.190 nan 0.000 0.468 26 R N 0.499 121.062 120.500 0.105 0.000 2.062 26 R HA 0.090 3.542 4.340 -1.480 0.000 0.226 26 R C 2.164 178.390 176.300 -0.123 0.000 1.125 26 R CA 1.905 57.997 56.100 -0.013 0.000 0.966 26 R CB -0.895 29.352 30.300 -0.088 0.000 0.861 26 R HN 0.448 nan 8.270 nan 0.000 0.433 27 A N 0.575 123.387 122.820 -0.014 0.000 1.898 27 A HA 0.055 3.487 4.320 -1.480 0.000 0.216 27 A C 1.032 178.548 177.584 -0.114 0.000 1.181 27 A CA 0.915 52.959 52.037 0.012 0.000 0.620 27 A CB -0.412 18.597 19.000 0.014 0.000 0.819 27 A HN 0.278 nan 8.150 nan 0.000 0.442 28 L N 1.019 122.153 121.223 -0.149 0.000 2.466 28 L HA 0.101 3.553 4.340 -1.480 0.000 0.248 28 L C 1.087 177.886 176.870 -0.118 0.000 1.240 28 L CA -0.582 54.146 54.840 -0.186 0.000 1.180 28 L CB 0.220 42.141 42.059 -0.231 0.000 1.413 28 L HN 0.337 nan 8.230 nan 0.000 0.406 29 Q N 0.431 120.165 119.800 -0.110 0.000 2.152 29 Q HA -0.110 3.342 4.340 -1.480 0.000 0.206 29 Q C 0.464 176.417 176.000 -0.079 0.000 0.985 29 Q CA 1.375 57.122 55.803 -0.094 0.000 0.863 29 Q CB 0.170 28.852 28.738 -0.093 0.000 0.904 29 Q HN 0.607 nan 8.270 nan 0.000 0.422 30 Q N -0.630 119.126 119.800 -0.074 0.000 2.484 30 Q HA 0.261 3.713 4.340 -1.480 0.000 0.285 30 Q C -0.626 175.344 176.000 -0.051 0.000 1.097 30 Q CA -0.467 55.302 55.803 -0.057 0.000 0.802 30 Q CB 1.672 30.381 28.738 -0.048 0.000 1.444 30 Q HN 0.137 nan 8.270 nan 0.000 0.429 31 Q N -0.713 119.065 119.800 -0.036 0.000 2.459 31 Q HA -0.157 3.295 4.340 -1.480 0.000 0.322 31 Q C -1.073 174.916 176.000 -0.019 0.000 1.427 31 Q CA 0.809 56.599 55.803 -0.023 0.000 0.861 31 Q CB -1.670 27.059 28.738 -0.015 0.000 1.137 31 Q HN 0.581 nan 8.270 nan 0.000 0.394 32 A N 1.638 124.443 122.820 -0.025 0.000 2.442 32 A HA 0.607 4.039 4.320 -1.480 0.000 0.284 32 A C -1.038 176.536 177.584 -0.016 0.000 1.058 32 A CA -0.604 51.423 52.037 -0.018 0.000 0.738 32 A CB 1.382 20.360 19.000 -0.037 0.000 1.242 32 A HN 0.240 nan 8.150 nan 0.000 0.421 33 N N 2.350 121.043 118.700 -0.011 0.000 2.518 33 N HA 0.602 4.455 4.740 -1.480 0.000 0.254 33 N C -1.237 174.264 175.510 -0.015 0.000 0.979 33 N CA -0.216 52.826 53.050 -0.014 0.000 0.930 33 N CB 0.429 38.906 38.487 -0.017 0.000 1.152 33 N HN 0.543 nan 8.380 nan 0.000 0.505 34 I N 2.041 122.608 120.570 -0.006 0.000 2.378 34 I HA 0.349 3.631 4.170 -1.480 0.000 0.291 34 I C -0.166 175.949 176.117 -0.004 0.000 0.992 34 I CA -0.560 60.737 61.300 -0.005 0.000 1.154 34 I CB 1.963 39.974 38.000 0.019 0.000 1.315 34 I HN 0.299 nan 8.210 nan 0.000 0.448 35 T N 7.120 121.658 114.554 -0.027 0.000 2.812 35 T HA 0.510 3.972 4.350 -1.480 0.000 0.282 35 T C -0.681 173.982 174.700 -0.062 0.000 0.990 35 T CA -0.430 61.656 62.100 -0.023 0.000 0.960 35 T CB 1.625 70.482 68.868 -0.018 0.000 0.948 35 T HN 0.358 nan 8.240 nan 0.000 0.438 36 L N 4.707 125.877 121.223 -0.088 0.000 2.313 36 L HA 0.721 4.173 4.340 -1.480 0.000 0.283 36 L C -0.953 175.851 176.870 -0.110 0.000 1.013 36 L CA -0.948 53.772 54.840 -0.199 0.000 0.816 36 L CB 0.970 42.707 42.059 -0.537 0.000 1.236 36 L HN 0.682 nan 8.230 nan 0.000 0.419 37 I N 5.070 125.588 120.570 -0.086 0.000 2.377 37 I HA 0.412 3.695 4.170 -1.480 0.000 0.293 37 I C -0.967 175.124 176.117 -0.044 0.000 0.987 37 I CA -0.052 61.230 61.300 -0.031 0.000 1.185 37 I CB 1.178 39.179 38.000 0.001 0.000 1.341 37 I HN 0.777 nan 8.210 nan 0.000 0.455 38 E N 4.648 124.848 120.200 -0.001 0.000 2.308 38 E HA 0.343 3.805 4.350 -1.480 0.000 0.275 38 E C -1.400 175.221 176.600 0.036 0.000 0.890 38 E CA -0.898 55.509 56.400 0.011 0.000 0.754 38 E CB 1.708 31.433 29.700 0.041 0.000 1.207 38 E HN 0.412 nan 8.360 nan 0.000 0.426 39 S N 1.409 117.125 115.700 0.027 0.000 2.565 39 S HA 0.411 3.993 4.470 -1.480 0.000 0.274 39 S C 0.823 175.445 174.600 0.038 0.000 1.309 39 S CA 0.165 58.383 58.200 0.029 0.000 1.043 39 S CB 1.024 64.236 63.200 0.020 0.000 0.939 39 S HN 0.681 nan 8.310 nan 0.000 0.504 40 A N 4.088 126.931 122.820 0.037 0.000 2.067 40 A HA 0.336 3.768 4.320 -1.480 0.000 0.217 40 A C 1.977 179.581 177.584 0.034 0.000 1.156 40 A CA 1.079 53.140 52.037 0.039 0.000 0.683 40 A CB -0.701 18.322 19.000 0.038 0.000 0.808 40 A HN 1.125 nan 8.150 nan 0.000 0.455 41 A N -0.831 122.006 122.820 0.029 0.000 2.238 41 A HA 0.473 3.905 4.320 -1.480 0.000 0.210 41 A C 0.569 178.170 177.584 0.027 0.000 1.179 41 A CA 0.086 52.139 52.037 0.027 0.000 0.827 41 A CB -0.179 18.833 19.000 0.021 0.000 0.856 41 A HN 0.377 nan 8.150 nan 0.000 0.488 42 I N 1.502 122.089 120.570 0.029 0.000 2.382 42 I HA 0.296 3.578 4.170 -1.480 0.000 0.286 42 I C -2.438 173.703 176.117 0.039 0.000 1.002 42 I CA -2.161 59.156 61.300 0.029 0.000 1.135 42 I CB 1.771 39.783 38.000 0.020 0.000 1.288 42 I HN 0.002 nan 8.210 nan 0.000 0.448 43 P HA 0.243 nan 4.420 nan 0.000 0.271 43 P C -0.758 176.590 177.300 0.081 0.000 1.233 43 P CA -0.353 62.792 63.100 0.076 0.000 0.789 43 P CB 0.527 32.288 31.700 0.100 0.000 0.951 44 R N 1.022 121.579 120.500 0.095 0.000 2.540 44 R HA 0.466 3.918 4.340 -1.480 0.000 0.287 44 R C -0.265 176.211 176.300 0.294 0.000 0.980 44 R CA -0.991 55.183 56.100 0.123 0.000 0.966 44 R CB 0.801 31.095 30.300 -0.010 0.000 1.106 44 R HN 0.351 nan 8.270 nan 0.000 0.480 45 I N 1.907 122.624 120.570 0.244 0.000 2.379 45 I HA 0.220 3.502 4.170 -1.480 0.000 0.290 45 I C 0.673 176.972 176.117 0.303 0.000 1.063 45 I CA 0.069 61.514 61.300 0.242 0.000 1.351 45 I CB 0.623 38.722 38.000 0.165 0.000 1.410 45 I HN 0.784 nan 8.210 nan 0.000 0.505 46 G N 5.317 114.239 108.800 0.202 0.000 2.824 46 G HA2 0.451 3.523 3.960 -1.480 0.000 0.288 46 G HA3 0.451 3.523 3.960 -1.480 0.000 0.288 46 G C 0.314 175.195 174.900 -0.033 0.000 1.554 46 G CA -0.355 44.791 45.100 0.076 0.000 1.107 46 G HN 0.468 nan 8.290 nan 0.000 0.566 47 V N 0.106 120.058 119.914 0.064 0.000 3.590 47 V HA 0.635 3.867 4.120 -1.480 0.000 0.265 47 V C 1.093 177.280 176.094 0.155 0.000 1.239 47 V CA 0.219 62.599 62.300 0.135 0.000 1.117 47 V CB -0.324 31.644 31.823 0.242 0.000 0.818 47 V HN 2.029 nan 8.190 nan 0.000 0.451 48 G N 0.351 109.206 108.800 0.091 0.000 3.383 48 G HA2 -0.022 3.050 3.960 -1.480 0.000 0.685 48 G HA3 -0.022 3.050 3.960 -1.480 0.000 0.685 48 G C -0.877 174.010 174.900 -0.022 0.000 1.104 48 G CA -0.338 44.818 45.100 0.094 0.000 0.957 48 G HN 0.559 nan 8.290 nan 0.000 0.461 49 E N 0.054 120.190 120.200 -0.106 0.000 2.238 49 E HA 0.817 4.279 4.350 -1.480 0.000 0.267 49 E C 0.428 176.870 176.600 -0.264 0.000 0.887 49 E CA 0.187 56.453 56.400 -0.224 0.000 0.769 49 E CB 1.975 31.560 29.700 -0.191 0.000 1.187 49 E HN 1.275 nan 8.360 nan 0.000 0.416 50 A N 1.676 124.418 122.820 -0.130 0.000 2.325 50 A HA 0.790 4.222 4.320 -1.480 0.000 0.333 50 A C -0.151 177.480 177.584 0.078 0.000 1.155 50 A CA -0.353 51.732 52.037 0.080 0.000 0.814 50 A CB 0.788 19.884 19.000 0.159 0.000 1.206 50 A HN 0.648 nan 8.150 nan 0.000 0.482 51 T N -1.156 113.520 114.554 0.203 0.000 2.742 51 T HA 0.787 4.249 4.350 -1.480 0.000 0.282 51 T C -0.141 174.753 174.700 0.325 0.000 1.025 51 T CA -0.268 62.005 62.100 0.288 0.000 1.020 51 T CB 0.821 69.950 68.868 0.434 0.000 1.317 51 T HN 1.266 nan 8.240 nan 0.000 0.538 52 I N -2.869 117.876 120.570 0.292 0.000 2.892 52 I HA 0.592 3.875 4.170 -1.480 0.000 0.306 52 I C -2.587 173.491 176.117 -0.065 0.000 1.078 52 I CA -3.380 57.931 61.300 0.018 0.000 1.032 52 I CB 2.259 40.335 38.000 0.126 0.000 1.229 52 I HN 0.278 nan 8.210 nan 0.000 0.435 53 P HA -0.134 nan 4.420 nan 0.000 0.220 53 P C 1.553 178.807 177.300 -0.077 0.000 1.148 53 P CA 1.644 64.453 63.100 -0.485 0.000 0.803 53 P CB 0.040 30.998 31.700 -1.236 0.000 0.782 54 S N -0.749 114.966 115.700 0.024 0.000 2.465 54 S HA -0.161 3.422 4.470 -1.480 0.000 0.241 54 S C 1.796 176.316 174.600 -0.133 0.000 1.000 54 S CA 0.745 59.014 58.200 0.114 0.000 0.964 54 S CB -1.519 61.908 63.200 0.378 0.000 0.763 54 S HN 0.026 nan 8.310 nan 0.000 0.512 55 L N 1.502 122.689 121.223 -0.060 0.000 2.042 55 L HA -0.107 3.345 4.340 -1.480 0.000 0.210 55 L C 2.650 179.356 176.870 -0.273 0.000 1.076 55 L CA 2.227 56.793 54.840 -0.457 0.000 0.749 55 L CB -1.087 40.996 42.059 0.041 0.000 0.893 55 L HN 0.362 nan 8.230 nan 0.000 0.432 56 Q N -0.594 119.220 119.800 0.022 0.000 2.049 56 Q HA -0.155 3.297 4.340 -1.480 0.000 0.198 56 Q C 2.082 178.107 176.000 0.041 0.000 0.971 56 Q CA 1.689 57.553 55.803 0.103 0.000 0.833 56 Q CB -0.094 28.801 28.738 0.262 0.000 0.896 56 Q HN 0.327 nan 8.270 nan 0.000 0.434 57 K N -0.643 119.771 120.400 0.023 0.000 2.103 57 K HA 0.010 3.442 4.320 -1.480 0.000 0.204 57 K C 2.029 178.607 176.600 -0.038 0.000 1.052 57 K CA 1.111 57.417 56.287 0.031 0.000 0.945 57 K CB -0.337 32.212 32.500 0.081 0.000 0.722 57 K HN 0.167 nan 8.250 nan 0.000 0.443 58 V N -0.138 119.658 119.914 -0.195 0.000 2.672 58 V HA -0.037 3.196 4.120 -1.480 0.000 0.242 58 V C 1.875 177.896 176.094 -0.121 0.000 1.059 58 V CA 0.838 62.976 62.300 -0.270 0.000 1.081 58 V CB -0.307 31.120 31.823 -0.660 0.000 0.752 58 V HN 0.052 nan 8.190 nan 0.000 0.472 59 F N -0.009 119.651 119.950 -0.483 0.000 2.202 59 F HA 0.136 3.773 4.527 -1.482 0.000 0.279 59 F C 2.023 177.616 175.800 -0.345 0.000 1.077 59 F CA 1.236 58.960 58.000 -0.460 0.000 1.193 59 F CB -0.351 38.105 39.000 -0.906 0.000 1.090 59 F HN 0.066 nan 8.300 nan 0.000 0.516 60 F N 1.280 120.994 119.950 -0.393 0.000 2.186 60 F HA -0.124 3.514 4.527 -1.482 0.000 0.299 60 F C 2.260 177.884 175.800 -0.294 0.000 1.090 60 F CA 1.429 59.132 58.000 -0.496 0.000 1.307 60 F CB -0.945 37.749 39.000 -0.511 0.000 1.019 60 F HN 0.018 nan 8.300 nan 0.000 0.489 61 D N -0.452 119.963 120.400 0.026 0.000 2.149 61 D HA -0.228 3.524 4.640 -1.480 0.000 0.198 61 D C 2.096 178.394 176.300 -0.003 0.000 0.990 61 D CA 1.090 55.110 54.000 0.034 0.000 0.839 61 D CB -0.630 40.211 40.800 0.068 0.000 0.948 61 D HN 0.227 nan 8.370 nan 0.000 0.460 62 F N 1.053 120.897 119.950 -0.177 0.000 2.134 62 F HA -0.065 3.572 4.527 -1.483 0.000 0.299 62 F C 1.990 177.622 175.800 -0.280 0.000 1.097 62 F CA 1.020 58.894 58.000 -0.209 0.000 1.264 62 F CB -0.159 38.708 39.000 -0.221 0.000 1.001 62 F HN -0.098 nan 8.300 nan 0.000 0.479 63 L N -0.121 120.883 121.223 -0.365 0.000 2.465 63 L HA 0.081 3.534 4.340 -1.480 0.000 0.224 63 L C 1.753 178.509 176.870 -0.191 0.000 1.145 63 L CA 0.797 55.358 54.840 -0.466 0.000 0.834 63 L CB -1.350 40.160 42.059 -0.914 0.000 0.944 63 L HN 0.444 nan 8.230 nan 0.000 0.451 64 G N 1.234 109.954 108.800 -0.135 0.000 2.160 64 G HA2 -0.283 2.789 3.960 -1.480 0.000 0.244 64 G HA3 -0.283 2.789 3.960 -1.480 0.000 0.244 64 G C 0.048 174.974 174.900 0.042 0.000 1.022 64 G CA -0.109 44.976 45.100 -0.025 0.000 0.741 64 G HN 0.349 nan 8.290 nan 0.000 0.508 65 I N 2.194 122.782 120.570 0.031 0.000 2.328 65 I HA 0.315 3.597 4.170 -1.480 0.000 0.287 65 I C -1.758 174.435 176.117 0.126 0.000 1.012 65 I CA -2.501 58.861 61.300 0.103 0.000 1.195 65 I CB 1.698 39.775 38.000 0.127 0.000 1.350 65 I HN -0.094 nan 8.210 nan 0.000 0.464 66 P HA 0.049 nan 4.420 nan 0.000 0.274 66 P C 0.538 177.843 177.300 0.009 0.000 1.237 66 P CA -0.183 62.961 63.100 0.072 0.000 0.793 66 P CB 1.176 32.897 31.700 0.036 0.000 0.977 67 E N 2.267 122.447 120.200 -0.034 0.000 2.097 67 E HA -0.264 3.198 4.350 -1.480 0.000 0.196 67 E C 1.900 178.124 176.600 -0.628 0.000 1.000 67 E CA 1.455 57.605 56.400 -0.417 0.000 0.804 67 E CB -0.074 29.593 29.700 -0.055 0.000 0.740 67 E HN 0.410 nan 8.360 nan 0.000 0.454 68 R N 0.311 120.647 120.500 -0.274 0.000 2.241 68 R HA -0.133 3.319 4.340 -1.480 0.000 0.224 68 R C 2.053 178.192 176.300 -0.268 0.000 1.101 68 R CA 1.662 57.618 56.100 -0.240 0.000 0.995 68 R CB -0.238 30.001 30.300 -0.101 0.000 0.870 68 R HN 0.247 nan 8.270 nan 0.000 0.463 69 E N 1.012 121.064 120.200 -0.247 0.000 2.075 69 E HA -0.093 3.369 4.350 -1.480 0.000 0.190 69 E C 1.746 178.159 176.600 -0.312 0.000 0.969 69 E CA 0.953 57.263 56.400 -0.150 0.000 0.815 69 E CB -0.176 29.540 29.700 0.027 0.000 0.776 69 E HN 0.639 nan 8.360 nan 0.000 0.457 70 W N 0.213 121.119 121.300 -0.656 0.000 2.576 70 W HA 0.073 3.843 4.660 -1.483 0.000 0.275 70 W C 1.767 177.733 176.519 -0.922 0.000 1.241 70 W CA -0.047 56.572 57.345 -1.209 0.000 1.328 70 W CB -0.689 27.721 29.460 -1.750 0.000 1.092 70 W HN 0.029 nan 8.180 nan 0.000 0.586 71 M N 2.232 120.893 119.600 -1.565 0.000 2.080 71 M HA -0.111 3.481 4.480 -1.480 0.000 0.260 71 M C -0.767 175.151 176.300 -0.636 0.000 1.068 71 M CA 2.337 56.834 55.300 -1.339 0.000 1.109 71 M CB -1.531 30.283 32.600 -1.310 0.000 1.342 71 M HN -0.274 nan 8.290 nan 0.000 0.405 72 P HA -0.159 nan 4.420 nan 0.000 0.218 72 P C 0.848 178.019 177.300 -0.215 0.000 1.148 72 P CA 1.288 64.214 63.100 -0.290 0.000 0.822 72 P CB -0.229 31.332 31.700 -0.231 0.000 0.784 73 Q N -0.769 118.880 119.800 -0.252 0.000 2.435 73 Q HA 0.002 3.454 4.340 -1.480 0.000 0.207 73 Q C 1.281 177.221 176.000 -0.100 0.000 0.956 73 Q CA 1.020 56.743 55.803 -0.134 0.000 0.917 73 Q CB -0.001 28.683 28.738 -0.090 0.000 0.997 73 Q HN 0.273 nan 8.270 nan 0.000 0.497 74 V N -3.120 116.699 119.914 -0.158 0.000 3.176 74 V HA 0.216 3.449 4.120 -1.480 0.000 0.332 74 V C -0.217 175.887 176.094 0.018 0.000 1.414 74 V CA -0.589 61.677 62.300 -0.057 0.000 1.133 74 V CB -0.182 31.557 31.823 -0.140 0.000 1.088 74 V HN 0.181 nan 8.190 nan 0.000 0.473 75 N N 1.726 120.404 118.700 -0.038 0.000 2.707 75 N HA -0.155 3.697 4.740 -1.480 0.000 0.253 75 N C 0.717 176.237 175.510 0.015 0.000 0.998 75 N CA 1.354 54.392 53.050 -0.020 0.000 0.751 75 N CB -1.140 37.363 38.487 0.026 0.000 0.920 75 N HN 0.958 nan 8.380 nan 0.000 0.539 76 G N -1.061 107.709 108.800 -0.051 0.000 2.569 76 G HA2 0.604 3.676 3.960 -1.480 0.000 0.249 76 G HA3 0.604 3.676 3.960 -1.480 0.000 0.249 76 G C 0.050 174.895 174.900 -0.092 0.000 1.216 76 G CA 0.305 45.428 45.100 0.038 0.000 0.845 76 G HN 0.513 nan 8.290 nan 0.000 0.568 77 A N 0.101 122.910 122.820 -0.019 0.000 2.479 77 A HA 0.801 4.233 4.320 -1.480 0.000 0.296 77 A C -1.178 176.245 177.584 -0.269 0.000 1.121 77 A CA -0.748 51.196 52.037 -0.155 0.000 0.743 77 A CB 1.159 20.210 19.000 0.084 0.000 1.323 77 A HN 0.497 nan 8.150 nan 0.000 0.415 78 F N 0.912 120.817 119.950 -0.074 0.000 2.384 78 F HA 0.530 4.169 4.527 -1.481 0.000 0.338 78 F C 0.752 176.328 175.800 -0.373 0.000 1.103 78 F CA 0.178 58.035 58.000 -0.239 0.000 1.157 78 F CB 1.389 40.255 39.000 -0.223 0.000 1.167 78 F HN 0.517 nan 8.300 nan 0.000 0.529 79 K N 1.775 122.060 120.400 -0.190 0.000 2.426 79 K HA 0.720 4.152 4.320 -1.480 0.000 0.254 79 K C -0.486 176.197 176.600 0.139 0.000 0.936 79 K CA -0.460 55.730 56.287 -0.160 0.000 0.801 79 K CB 1.627 33.967 32.500 -0.267 0.000 1.139 79 K HN 0.704 nan 8.250 nan 0.000 0.424 80 A N 2.867 125.762 122.820 0.126 0.000 2.382 80 A HA 0.577 4.010 4.320 -1.480 0.000 0.228 80 A C 0.041 177.492 177.584 -0.223 0.000 1.217 80 A CA 0.572 52.675 52.037 0.111 0.000 0.923 80 A CB 0.376 19.390 19.000 0.023 0.000 0.979 80 A HN 0.785 nan 8.150 nan 0.000 0.515 81 A N -0.994 121.629 122.820 -0.328 0.000 2.515 81 A HA 0.627 4.059 4.320 -1.480 0.000 0.292 81 A C -1.640 175.796 177.584 -0.245 0.000 1.065 81 A CA -0.500 51.245 52.037 -0.486 0.000 0.641 81 A CB 0.110 18.959 19.000 -0.252 0.000 1.306 81 A HN 0.230 nan 8.150 nan 0.000 0.441 82 I N 0.778 121.199 120.570 -0.247 0.000 2.441 82 I HA 0.436 3.719 4.170 -1.480 0.000 0.295 82 I C 0.042 175.968 176.117 -0.319 0.000 0.994 82 I CA -0.515 60.641 61.300 -0.240 0.000 1.144 82 I CB 1.951 39.728 38.000 -0.372 0.000 1.314 82 I HN 0.637 nan 8.210 nan 0.000 0.445 83 K N 6.254 126.385 120.400 -0.448 0.000 2.265 83 K HA 0.471 3.903 4.320 -1.480 0.000 0.267 83 K C -1.470 174.670 176.600 -0.767 0.000 0.994 83 K CA -0.464 55.399 56.287 -0.706 0.000 0.860 83 K CB 0.832 32.806 32.500 -0.877 0.000 1.099 83 K HN 0.305 nan 8.250 nan 0.000 0.448 84 F N 3.660 123.109 119.950 -0.835 0.000 2.405 84 F HA 0.274 3.912 4.527 -1.481 0.000 0.355 84 F C -0.055 175.469 175.800 -0.460 0.000 1.121 84 F CA -0.645 56.855 58.000 -0.832 0.000 1.112 84 F CB 1.485 39.458 39.000 -1.711 0.000 1.126 84 F HN 0.063 nan 8.300 nan 0.000 0.481 85 V N 4.222 124.207 119.914 0.118 0.000 2.448 85 V HA 0.294 3.526 4.120 -1.480 0.000 0.295 85 V C -0.144 176.075 176.094 0.208 0.000 1.025 85 V CA -1.102 61.276 62.300 0.130 0.000 0.859 85 V CB 1.428 33.294 31.823 0.072 0.000 0.988 85 V HN 0.865 nan 8.190 nan 0.000 0.431 86 N N 2.512 121.284 118.700 0.119 0.000 2.741 86 N HA -0.224 3.628 4.740 -1.480 0.000 0.251 86 N C 0.271 175.733 175.510 -0.080 0.000 1.112 86 N CA 1.316 54.370 53.050 0.007 0.000 0.750 86 N CB -1.188 37.263 38.487 -0.060 0.000 1.119 86 N HN 0.876 nan 8.380 nan 0.000 0.561 87 W N 0.486 121.742 121.300 -0.074 0.000 2.737 87 W HA 0.234 4.008 4.660 -1.477 0.000 0.262 87 W C 2.375 178.787 176.519 -0.179 0.000 1.282 87 W CA 0.648 57.906 57.345 -0.146 0.000 1.386 87 W CB -0.015 29.451 29.460 0.009 0.000 1.099 87 W HN 0.167 nan 8.180 nan 0.000 0.621 88 R N 0.531 121.115 120.500 0.142 0.000 2.080 88 R HA 0.034 3.486 4.340 -1.480 0.000 0.222 88 R C 0.197 176.455 176.300 -0.069 0.000 1.107 88 R CA 1.128 57.254 56.100 0.043 0.000 0.980 88 R CB 0.049 30.389 30.300 0.066 0.000 0.879 88 R HN -0.086 nan 8.270 nan 0.000 0.439 89 K N -0.067 120.279 120.400 -0.090 0.000 2.482 89 K HA 0.284 3.716 4.320 -1.480 0.000 0.257 89 K C -0.887 175.621 176.600 -0.153 0.000 0.969 89 K CA -0.806 55.416 56.287 -0.107 0.000 0.842 89 K CB 2.249 34.714 32.500 -0.057 0.000 1.359 89 K HN -0.072 nan 8.250 nan 0.000 0.441 90 S N 2.838 118.456 115.700 -0.137 0.000 2.573 90 S HA 0.010 3.592 4.470 -1.480 0.000 0.297 90 S C -2.273 172.272 174.600 -0.091 0.000 1.280 90 S CA -0.674 57.454 58.200 -0.121 0.000 1.061 90 S CB -0.515 62.649 63.200 -0.060 0.000 0.812 90 S HN 0.323 nan 8.310 nan 0.000 0.500 91 P HA 0.146 nan 4.420 nan 0.000 0.264 91 P C -0.672 176.601 177.300 -0.044 0.000 1.183 91 P CA 0.160 63.220 63.100 -0.066 0.000 0.763 91 P CB 0.349 32.009 31.700 -0.067 0.000 0.807 92 D N 3.584 123.963 120.400 -0.035 0.000 2.575 92 D HA 0.178 3.930 4.640 -1.480 0.000 0.250 92 D C -1.916 174.371 176.300 -0.022 0.000 1.279 92 D CA -2.299 51.685 54.000 -0.026 0.000 0.925 92 D CB 1.436 42.224 40.800 -0.021 0.000 1.261 92 D HN 0.071 nan 8.370 nan 0.000 0.567 93 P HA -0.083 nan 4.420 nan 0.000 0.228 93 P C 0.894 178.186 177.300 -0.014 0.000 1.151 93 P CA 0.597 63.684 63.100 -0.022 0.000 0.770 93 P CB 0.209 31.893 31.700 -0.026 0.000 0.786 94 S N -2.124 113.569 115.700 -0.012 0.000 2.556 94 S HA 0.147 3.730 4.470 -1.480 0.000 0.216 94 S C 0.843 175.439 174.600 -0.006 0.000 0.970 94 S CA -0.453 57.742 58.200 -0.009 0.000 0.912 94 S CB -0.144 63.050 63.200 -0.009 0.000 0.790 94 S HN -0.123 nan 8.310 nan 0.000 0.504 95 R N 1.979 122.476 120.500 -0.005 0.000 2.562 95 R HA 0.461 3.913 4.340 -1.480 0.000 0.298 95 R C -1.569 174.739 176.300 0.013 0.000 0.961 95 R CA -0.721 55.379 56.100 -0.000 0.000 0.881 95 R CB 0.993 31.290 30.300 -0.006 0.000 1.159 95 R HN 0.239 nan 8.270 nan 0.000 0.450 96 D N 1.239 121.654 120.400 0.027 0.000 2.347 96 D HA 0.068 3.820 4.640 -1.480 0.000 0.235 96 D C -0.893 175.446 176.300 0.065 0.000 1.149 96 D CA -0.156 53.885 54.000 0.068 0.000 0.850 96 D CB 0.659 41.518 40.800 0.098 0.000 1.061 96 D HN 0.232 nan 8.370 nan 0.000 0.487 97 D N 3.901 124.346 120.400 0.075 0.000 2.462 97 D HA 0.136 3.888 4.640 -1.480 0.000 0.249 97 D C -0.983 175.386 176.300 0.115 0.000 1.117 97 D CA -0.441 53.598 54.000 0.065 0.000 0.900 97 D CB -0.063 40.765 40.800 0.047 0.000 1.039 97 D HN 0.586 nan 8.370 nan 0.000 0.516 98 H N 1.085 120.177 119.070 0.036 0.000 2.961 98 H HA 0.636 4.304 4.556 -1.480 0.000 0.371 98 H C -1.478 173.878 175.328 0.047 0.000 1.190 98 H CA -0.954 55.055 56.048 -0.066 0.000 1.138 98 H CB 1.191 30.845 29.762 -0.180 0.000 1.816 98 H HN 0.165 nan 8.280 nan 0.000 0.551 99 F N -0.156 119.695 119.950 -0.165 0.000 2.668 99 F HA 0.603 4.241 4.527 -1.481 0.000 0.309 99 F C -2.361 173.305 175.800 -0.223 0.000 1.117 99 F CA -1.312 56.575 58.000 -0.188 0.000 0.951 99 F CB 1.102 40.017 39.000 -0.140 0.000 1.323 99 F HN 0.362 nan 8.300 nan 0.000 0.451 100 Y N 0.784 121.174 120.300 0.151 0.000 2.387 100 Y HA 0.362 4.024 4.550 -1.480 0.000 0.336 100 Y C -0.188 175.761 175.900 0.081 0.000 1.067 100 Y CA -0.640 57.437 58.100 -0.039 0.000 1.114 100 Y CB 1.177 39.486 38.460 -0.251 0.000 1.208 100 Y HN 0.804 nan 8.280 nan 0.000 0.458 101 H N 4.630 123.770 119.070 0.118 0.000 2.685 101 H HA 0.436 4.103 4.556 -1.481 0.000 0.286 101 H C -1.265 173.940 175.328 -0.204 0.000 1.102 101 H CA -0.713 55.333 56.048 -0.003 0.000 1.254 101 H CB 0.299 30.147 29.762 0.144 0.000 1.397 101 H HN 0.606 nan 8.280 nan 0.000 0.473 102 L N 4.684 125.717 121.223 -0.316 0.000 2.375 102 L HA 0.181 3.633 4.340 -1.480 0.000 0.271 102 L C -0.045 176.621 176.870 -0.340 0.000 1.107 102 L CA -0.576 53.969 54.840 -0.492 0.000 0.806 102 L CB 0.430 42.036 42.059 -0.755 0.000 1.146 102 L HN 0.485 nan 8.230 nan 0.000 0.447 103 F N 1.088 120.958 119.950 -0.134 0.000 2.485 103 F HA 0.504 4.143 4.527 -1.479 0.000 0.327 103 F C 1.172 177.062 175.800 0.150 0.000 1.203 103 F CA 0.258 58.262 58.000 0.006 0.000 1.295 103 F CB 0.001 38.984 39.000 -0.028 0.000 1.191 103 F HN 0.655 nan 8.300 nan 0.000 0.588 104 G N 1.817 110.927 108.800 0.516 0.000 2.757 104 G HA2 -0.141 2.931 3.960 -1.480 0.000 0.638 104 G HA3 -0.141 2.931 3.960 -1.480 0.000 0.638 104 G C -1.340 173.680 174.900 0.201 0.000 1.344 104 G CA -0.770 44.540 45.100 0.350 0.000 0.855 104 G HN 0.856 nan 8.290 nan 0.000 0.537 105 N N -2.014 116.715 118.700 0.048 0.000 2.469 105 N HA 0.646 4.498 4.740 -1.480 0.000 0.286 105 N C -0.605 174.824 175.510 -0.135 0.000 1.275 105 N CA -0.918 52.097 53.050 -0.057 0.000 0.790 105 N CB 2.389 40.727 38.487 -0.248 0.000 1.446 105 N HN 0.543 nan 8.380 nan 0.000 0.501 106 V N 1.870 121.657 119.914 -0.211 0.000 2.509 106 V HA 0.390 3.622 4.120 -1.480 0.000 0.284 106 V C -1.730 174.237 176.094 -0.212 0.000 1.047 106 V CA -1.177 60.924 62.300 -0.331 0.000 0.952 106 V CB 0.667 32.293 31.823 -0.328 0.000 0.988 106 V HN 0.649 nan 8.190 nan 0.000 0.469 107 P HA 0.246 nan 4.420 nan 0.000 0.274 107 P C -0.915 176.303 177.300 -0.137 0.000 1.256 107 P CA -0.528 62.477 63.100 -0.158 0.000 0.795 107 P CB 0.732 32.335 31.700 -0.161 0.000 1.038 108 N N -0.719 117.917 118.700 -0.107 0.000 2.430 108 N HA 0.318 4.171 4.740 -1.480 0.000 0.298 108 N C -1.009 174.457 175.510 -0.073 0.000 1.130 108 N CA -0.204 52.808 53.050 -0.064 0.000 0.894 108 N CB 1.561 40.016 38.487 -0.055 0.000 1.209 108 N HN 0.381 nan 8.380 nan 0.000 0.503 109 C N 1.476 120.771 119.300 -0.009 0.000 2.346 109 C HA 0.229 3.801 4.460 -1.480 0.000 0.326 109 C C -0.637 174.389 174.990 0.060 0.000 1.224 109 C CA -0.474 58.494 59.018 -0.083 0.000 1.408 109 C CB -1.354 26.150 27.740 -0.392 0.000 2.089 109 C HN 0.806 nan 8.230 nan 0.000 0.456 110 D N 4.219 124.626 120.400 0.012 0.000 2.686 110 D HA -0.153 3.599 4.640 -1.480 0.000 0.235 110 D C 1.182 177.513 176.300 0.052 0.000 1.160 110 D CA 2.273 56.296 54.000 0.039 0.000 0.645 110 D CB -1.176 39.665 40.800 0.067 0.000 1.039 110 D HN 1.692 nan 8.370 nan 0.000 0.423 111 G N -2.328 106.486 108.800 0.024 0.000 2.148 111 G HA2 -0.246 2.826 3.960 -1.480 0.000 0.254 111 G HA3 -0.246 2.826 3.960 -1.480 0.000 0.254 111 G C 0.252 175.143 174.900 -0.014 0.000 0.981 111 G CA 0.276 45.376 45.100 -0.000 0.000 0.670 111 G HN 0.694 nan 8.290 nan 0.000 0.528 112 V N 1.856 121.790 119.914 0.033 0.000 2.588 112 V HA 0.574 3.806 4.120 -1.480 0.000 0.304 112 V C -1.985 174.142 176.094 0.055 0.000 1.042 112 V CA -1.759 60.523 62.300 -0.031 0.000 0.877 112 V CB 2.475 34.222 31.823 -0.126 0.000 0.996 112 V HN 0.102 nan 8.190 nan 0.000 0.425 113 P HA 0.131 nan 4.420 nan 0.000 0.272 113 P C 0.646 178.037 177.300 0.151 0.000 1.223 113 P CA -0.270 62.830 63.100 -0.000 0.000 0.784 113 P CB 1.052 32.726 31.700 -0.044 0.000 0.923 114 L N 2.548 123.820 121.223 0.083 0.000 2.191 114 L HA -0.145 3.307 4.340 -1.480 0.000 0.212 114 L C 2.375 179.426 176.870 0.303 0.000 1.103 114 L CA 2.352 57.277 54.840 0.141 0.000 0.769 114 L CB -1.852 40.106 42.059 -0.167 0.000 0.908 114 L HN 0.489 nan 8.230 nan 0.000 0.438 115 T N -4.467 110.147 114.554 0.099 0.000 2.737 115 T HA -0.286 3.176 4.350 -1.480 0.000 0.269 115 T C 1.833 176.564 174.700 0.051 0.000 1.040 115 T CA 1.801 63.839 62.100 -0.104 0.000 1.142 115 T CB -0.729 67.680 68.868 -0.765 0.000 0.861 115 T HN 0.507 nan 8.240 nan 0.000 0.456 116 H N -0.534 118.524 119.070 -0.020 0.000 2.436 116 H HA 0.063 3.732 4.556 -1.477 0.000 0.294 116 H C 2.034 177.342 175.328 -0.033 0.000 1.048 116 H CA 1.281 57.306 56.048 -0.038 0.000 1.353 116 H CB -0.072 29.605 29.762 -0.142 0.000 1.414 116 H HN 0.459 nan 8.280 nan 0.000 0.536 117 Y N -0.493 119.952 120.300 0.242 0.000 2.242 117 Y HA -0.229 3.431 4.550 -1.483 0.000 0.291 117 Y C 2.538 178.564 175.900 0.211 0.000 1.137 117 Y CA 0.931 59.166 58.100 0.225 0.000 1.181 117 Y CB -0.521 38.103 38.460 0.274 0.000 0.989 117 Y HN 0.269 nan 8.280 nan 0.000 0.527 118 W N 0.437 121.925 121.300 0.313 0.000 2.358 118 W HA -0.233 3.539 4.660 -1.480 0.000 0.303 118 W C 2.002 178.520 176.519 -0.002 0.000 1.208 118 W CA 1.422 58.779 57.345 0.019 0.000 1.274 118 W CB -0.476 29.030 29.460 0.076 0.000 1.138 118 W HN 0.093 nan 8.180 nan 0.000 0.515 119 L N 1.531 122.718 121.223 -0.059 0.000 2.093 119 L HA -0.078 3.374 4.340 -1.480 0.000 0.208 119 L C 2.741 179.397 176.870 -0.356 0.000 1.085 119 L CA 2.054 56.673 54.840 -0.368 0.000 0.755 119 L CB -1.075 40.959 42.059 -0.042 0.000 0.904 119 L HN 0.039 nan 8.230 nan 0.000 0.435 120 R N -0.310 120.072 120.500 -0.198 0.000 2.091 120 R HA -0.195 3.257 4.340 -1.480 0.000 0.238 120 R C 2.267 178.437 176.300 -0.217 0.000 1.136 120 R CA 1.820 57.822 56.100 -0.163 0.000 0.959 120 R CB -0.100 30.152 30.300 -0.079 0.000 0.856 120 R HN 0.403 nan 8.270 nan 0.000 0.437 121 K N -0.152 120.067 120.400 -0.301 0.000 2.032 121 K HA -0.199 3.233 4.320 -1.480 0.000 0.209 121 K C 2.261 178.684 176.600 -0.295 0.000 1.048 121 K CA 1.538 57.607 56.287 -0.364 0.000 0.927 121 K CB -0.275 31.793 32.500 -0.720 0.000 0.712 121 K HN 0.141 nan 8.250 nan 0.000 0.441 122 R N 1.714 121.908 120.500 -0.510 0.000 2.091 122 R HA -0.193 3.260 4.340 -1.480 0.000 0.238 122 R C 1.842 177.993 176.300 -0.249 0.000 1.136 122 R CA 1.794 57.631 56.100 -0.439 0.000 0.959 122 R CB -0.051 29.739 30.300 -0.850 0.000 0.856 122 R HN 0.270 nan 8.270 nan 0.000 0.437 123 E N -0.082 119.973 120.200 -0.242 0.000 2.209 123 E HA -0.216 3.246 4.350 -1.480 0.000 0.196 123 E C 1.673 178.208 176.600 -0.107 0.000 0.993 123 E CA 1.073 57.383 56.400 -0.150 0.000 0.819 123 E CB 0.054 29.674 29.700 -0.134 0.000 0.745 123 E HN 0.502 nan 8.360 nan 0.000 0.477 124 Q N -1.017 118.720 119.800 -0.105 0.000 2.360 124 Q HA 0.089 3.541 4.340 -1.480 0.000 0.202 124 Q C 0.951 176.929 176.000 -0.036 0.000 0.915 124 Q CA 0.594 56.357 55.803 -0.066 0.000 0.943 124 Q CB 1.416 30.115 28.738 -0.065 0.000 1.064 124 Q HN 0.417 nan 8.270 nan 0.000 0.511 125 G N 1.074 109.852 108.800 -0.036 0.000 2.211 125 G HA2 -0.251 2.822 3.960 -1.480 0.000 0.201 125 G HA3 -0.251 2.822 3.960 -1.480 0.000 0.201 125 G C -0.166 174.745 174.900 0.017 0.000 0.997 125 G CA -0.554 44.537 45.100 -0.016 0.000 0.652 125 G HN 0.345 nan 8.290 nan 0.000 0.500 126 F N 2.506 122.366 119.950 -0.150 0.000 2.602 126 F HA 0.380 4.019 4.527 -1.480 0.000 0.385 126 F C 1.552 177.295 175.800 -0.094 0.000 1.063 126 F CA 0.566 58.482 58.000 -0.140 0.000 1.233 126 F CB 0.937 39.800 39.000 -0.228 0.000 1.067 126 F HN 0.084 nan 8.300 nan 0.000 0.564 127 Q N 3.125 122.629 119.800 -0.493 0.000 2.339 127 Q HA -0.046 3.406 4.340 -1.480 0.000 0.205 127 Q C 0.485 176.310 176.000 -0.292 0.000 0.925 127 Q CA 0.388 56.010 55.803 -0.302 0.000 0.898 127 Q CB -0.167 28.429 28.738 -0.237 0.000 1.013 127 Q HN 0.739 nan 8.270 nan 0.000 0.504 128 Q N 2.371 121.797 119.800 -0.622 0.000 2.300 128 Q HA 0.060 3.512 4.340 -1.480 0.000 0.280 128 Q C -2.242 173.875 176.000 0.196 0.000 1.033 128 Q CA -1.479 54.171 55.803 -0.255 0.000 0.903 128 Q CB 0.681 29.228 28.738 -0.318 0.000 1.195 128 Q HN -0.075 nan 8.270 nan 0.000 0.386 129 P HA -0.119 nan 4.420 nan 0.000 0.269 129 P C 0.573 177.872 177.300 -0.000 0.000 1.215 129 P CA -0.156 63.055 63.100 0.184 0.000 0.780 129 P CB 0.495 32.286 31.700 0.152 0.000 0.898 130 M N 3.233 122.457 119.600 -0.625 0.000 2.073 130 M HA -0.214 3.378 4.480 -1.480 0.000 0.258 130 M C 1.613 177.657 176.300 -0.427 0.000 1.070 130 M CA 2.186 56.622 55.300 -1.440 0.000 1.103 130 M CB -1.048 30.613 32.600 -1.565 0.000 1.321 130 M HN 0.466 nan 8.290 nan 0.000 0.405 131 E N -0.969 119.158 120.200 -0.121 0.000 2.208 131 E HA -0.216 3.246 4.350 -1.480 0.000 0.193 131 E C 1.735 178.375 176.600 0.067 0.000 0.988 131 E CA 1.300 57.744 56.400 0.074 0.000 0.828 131 E CB -1.152 28.507 29.700 -0.068 0.000 0.763 131 E HN 0.653 nan 8.360 nan 0.000 0.478 132 Y N 1.043 121.393 120.300 0.083 0.000 2.439 132 Y HA 0.104 3.767 4.550 -1.478 0.000 0.292 132 Y C 2.659 178.653 175.900 0.157 0.000 1.130 132 Y CA 1.033 59.205 58.100 0.119 0.000 1.254 132 Y CB -0.075 38.444 38.460 0.098 0.000 1.000 132 Y HN 0.218 nan 8.280 nan 0.000 0.554 133 A N -1.686 121.306 122.820 0.286 0.000 1.935 133 A HA -0.083 3.349 4.320 -1.480 0.000 0.214 133 A C 1.856 179.664 177.584 0.374 0.000 1.178 133 A CA 1.343 53.576 52.037 0.328 0.000 0.640 133 A CB -0.951 18.258 19.000 0.349 0.000 0.825 133 A HN 0.495 nan 8.150 nan 0.000 0.447 134 C N -1.978 117.467 119.300 0.241 0.000 2.799 134 C HA 0.411 3.983 4.460 -1.480 0.000 0.267 134 C C -0.046 174.856 174.990 -0.147 0.000 1.257 134 C CA -0.460 58.615 59.018 0.096 0.000 1.702 134 C CB -1.620 26.087 27.740 -0.055 0.000 1.934 134 C HN 0.501 nan 8.230 nan 0.000 0.594 135 Y N 0.495 120.808 120.300 0.022 0.000 2.477 135 Y HA 0.368 4.030 4.550 -1.480 0.000 0.347 135 Y C -1.816 174.068 175.900 -0.026 0.000 0.981 135 Y CA -1.862 56.223 58.100 -0.024 0.000 1.033 135 Y CB 1.419 39.831 38.460 -0.081 0.000 1.245 135 Y HN -0.166 nan 8.280 nan 0.000 0.455 136 P HA -0.128 nan 4.420 nan 0.000 0.227 136 P C 0.574 177.887 177.300 0.022 0.000 1.161 136 P CA 1.228 64.368 63.100 0.068 0.000 0.788 136 P CB 0.549 32.276 31.700 0.045 0.000 0.822 137 Q N -0.715 119.073 119.800 -0.021 0.000 2.352 137 Q HA 0.136 3.588 4.340 -1.480 0.000 0.212 137 Q C -1.227 174.629 176.000 -0.240 0.000 0.888 137 Q CA 0.248 55.989 55.803 -0.103 0.000 0.934 137 Q CB -1.141 27.538 28.738 -0.099 0.000 1.093 137 Q HN 0.223 nan 8.270 nan 0.000 0.523 138 P HA -0.054 nan 4.420 nan 0.000 0.217 138 P C 1.611 178.716 177.300 -0.324 0.000 1.150 138 P CA 2.166 64.844 63.100 -0.703 0.000 0.832 138 P CB -0.523 30.545 31.700 -1.052 0.000 0.787 139 G N 0.316 109.117 108.800 0.002 0.000 2.432 139 G HA2 -0.218 2.854 3.960 -1.480 0.000 0.219 139 G HA3 -0.218 2.854 3.960 -1.480 0.000 0.219 139 G C 1.713 176.657 174.900 0.073 0.000 1.135 139 G CA 0.921 46.143 45.100 0.203 0.000 0.767 139 G HN 0.353 nan 8.290 nan 0.000 0.550 140 A N 0.710 123.526 122.820 -0.007 0.000 1.930 140 A HA 0.108 3.540 4.320 -1.480 0.000 0.217 140 A C 2.399 179.978 177.584 -0.008 0.000 1.175 140 A CA 1.161 53.191 52.037 -0.012 0.000 0.627 140 A CB -0.330 18.645 19.000 -0.041 0.000 0.815 140 A HN 0.358 nan 8.150 nan 0.000 0.443 141 L N -0.474 120.694 121.223 -0.092 0.000 2.093 141 L HA -0.171 3.281 4.340 -1.480 0.000 0.208 141 L C 1.894 178.868 176.870 0.173 0.000 1.085 141 L CA 1.324 56.152 54.840 -0.020 0.000 0.755 141 L CB -0.859 40.957 42.059 -0.405 0.000 0.904 141 L HN 0.304 nan 8.230 nan 0.000 0.435 142 D N 0.676 121.151 120.400 0.125 0.000 2.144 142 D HA -0.127 3.625 4.640 -1.480 0.000 0.199 142 D C 2.028 178.422 176.300 0.156 0.000 0.984 142 D CA 1.577 55.695 54.000 0.197 0.000 0.834 142 D CB -0.156 40.769 40.800 0.208 0.000 0.955 142 D HN 0.376 nan 8.370 nan 0.000 0.465 143 G N 0.090 108.960 108.800 0.116 0.000 3.026 143 G HA2 -0.096 2.976 3.960 -1.480 0.000 0.208 143 G HA3 -0.096 2.976 3.960 -1.480 0.000 0.208 143 G C 0.452 175.404 174.900 0.087 0.000 1.169 143 G CA -0.183 44.969 45.100 0.088 0.000 0.788 143 G HN 0.197 nan 8.290 nan 0.000 0.533 144 K N -1.047 119.426 120.400 0.120 0.000 3.071 144 K HA -0.155 3.277 4.320 -1.480 0.000 0.265 144 K C 0.071 176.716 176.600 0.075 0.000 1.060 144 K CA 0.127 56.473 56.287 0.099 0.000 0.767 144 K CB -1.715 30.826 32.500 0.067 0.000 1.241 144 K HN 0.339 nan 8.250 nan 0.000 0.486 145 L N 0.548 121.804 121.223 0.054 0.000 2.418 145 L HA 0.435 3.887 4.340 -1.480 0.000 0.265 145 L C 1.167 178.026 176.870 -0.019 0.000 1.143 145 L CA -0.462 54.386 54.840 0.015 0.000 0.809 145 L CB 0.788 42.840 42.059 -0.011 0.000 1.124 145 L HN 0.218 nan 8.230 nan 0.000 0.456 146 A N 3.462 126.241 122.820 -0.068 0.000 2.406 146 A HA 0.301 3.733 4.320 -1.480 0.000 0.243 146 A C -1.628 175.774 177.584 -0.304 0.000 1.082 146 A CA -0.885 51.046 52.037 -0.178 0.000 0.786 146 A CB -0.235 18.593 19.000 -0.286 0.000 1.029 146 A HN 0.657 nan 8.150 nan 0.000 0.495 147 P HA 0.147 nan 4.420 nan 0.000 0.255 147 P C -0.465 176.564 177.300 -0.451 0.000 1.248 147 P CA 0.279 63.132 63.100 -0.411 0.000 0.807 147 P CB -0.207 31.202 31.700 -0.485 0.000 1.150 148 C N -0.255 118.657 119.300 -0.648 0.000 2.802 148 C HA 0.470 4.043 4.460 -1.480 0.000 0.307 148 C C 0.627 175.250 174.990 -0.611 0.000 1.222 148 C CA -0.949 57.710 59.018 -0.599 0.000 1.580 148 C CB 1.273 28.582 27.740 -0.718 0.000 2.119 148 C HN 0.064 nan 8.230 nan 0.000 0.479 149 L N 1.479 122.480 121.223 -0.370 0.000 2.476 149 L HA 0.128 3.580 4.340 -1.480 0.000 0.264 149 L C 1.595 178.278 176.870 -0.311 0.000 1.224 149 L CA 0.127 54.803 54.840 -0.274 0.000 0.821 149 L CB 0.242 42.218 42.059 -0.138 0.000 1.101 149 L HN 0.846 nan 8.230 nan 0.000 0.488 150 S N 0.388 116.000 115.700 -0.146 0.000 2.402 150 S HA -0.185 3.397 4.470 -1.480 0.000 0.233 150 S C 1.214 175.887 174.600 0.122 0.000 1.030 150 S CA 1.658 59.880 58.200 0.036 0.000 1.003 150 S CB -0.394 62.836 63.200 0.050 0.000 0.813 150 S HN 0.894 nan 8.310 nan 0.000 0.477 151 D N -0.089 120.333 120.400 0.038 0.000 2.349 151 D HA 0.182 3.934 4.640 -1.480 0.000 0.224 151 D C 1.182 177.523 176.300 0.068 0.000 1.029 151 D CA 0.799 54.832 54.000 0.054 0.000 0.879 151 D CB -0.581 40.232 40.800 0.021 0.000 0.906 151 D HN 0.399 nan 8.370 nan 0.000 0.528 152 G N -0.606 108.230 108.800 0.061 0.000 2.157 152 G HA2 -0.247 2.825 3.960 -1.480 0.000 0.239 152 G HA3 -0.247 2.825 3.960 -1.480 0.000 0.239 152 G C 0.300 175.201 174.900 0.001 0.000 0.982 152 G CA 0.143 45.295 45.100 0.087 0.000 0.650 152 G HN 0.418 nan 8.290 nan 0.000 0.527 153 T N 2.089 116.619 114.554 -0.041 0.000 2.817 153 T HA 0.369 3.831 4.350 -1.480 0.000 0.295 153 T C 0.994 175.650 174.700 -0.073 0.000 0.958 153 T CA -0.027 62.050 62.100 -0.038 0.000 1.157 153 T CB 0.563 69.408 68.868 -0.039 0.000 0.898 153 T HN 0.432 nan 8.240 nan 0.000 0.536 154 R N 2.766 123.250 120.500 -0.027 0.000 2.570 154 R HA 0.045 3.497 4.340 -1.480 0.000 0.277 154 R C 1.164 177.440 176.300 -0.040 0.000 1.039 154 R CA 0.057 56.144 56.100 -0.022 0.000 1.065 154 R CB 0.363 30.691 30.300 0.048 0.000 0.964 154 R HN 0.599 nan 8.270 nan 0.000 0.428 155 Q N 2.377 122.136 119.800 -0.068 0.000 2.185 155 Q HA 0.189 3.642 4.340 -1.480 0.000 0.234 155 Q C 0.046 176.030 176.000 -0.026 0.000 0.819 155 Q CA 0.434 56.203 55.803 -0.058 0.000 0.961 155 Q CB 0.998 29.675 28.738 -0.101 0.000 1.140 155 Q HN 0.668 nan 8.270 nan 0.000 0.492 156 M N -2.553 117.045 119.600 -0.003 0.000 2.643 156 M HA 0.467 4.060 4.480 -1.480 0.000 0.276 156 M C -1.127 175.217 176.300 0.073 0.000 1.200 156 M CA -0.664 54.658 55.300 0.035 0.000 0.863 156 M CB 1.518 34.123 32.600 0.008 0.000 1.711 156 M HN -0.323 nan 8.290 nan 0.000 0.492 157 S N 1.401 117.161 115.700 0.101 0.000 2.560 157 S HA 0.384 3.966 4.470 -1.480 0.000 0.284 157 S C -0.650 173.977 174.600 0.046 0.000 1.327 157 S CA 0.142 58.362 58.200 0.034 0.000 1.055 157 S CB -0.292 62.988 63.200 0.132 0.000 0.868 157 S HN 0.905 nan 8.310 nan 0.000 0.506 158 H N -1.017 117.903 119.070 -0.251 0.000 3.008 158 H HA 0.851 4.521 4.556 -1.476 0.000 0.354 158 H C -0.491 174.316 175.328 -0.868 0.000 1.252 158 H CA -0.684 55.169 56.048 -0.325 0.000 1.117 158 H CB 0.759 30.357 29.762 -0.273 0.000 1.857 158 H HN 0.628 nan 8.280 nan 0.000 0.547 159 A N 0.367 122.716 122.820 -0.784 0.000 3.827 159 A HA 0.723 4.155 4.320 -1.480 0.000 0.199 159 A C -1.516 175.373 177.584 -1.158 0.000 0.867 159 A CA -0.785 50.382 52.037 -1.450 0.000 0.776 159 A CB 0.951 19.628 19.000 -0.539 0.000 1.446 159 A HN 0.595 nan 8.150 nan 0.000 0.768 160 W N -0.885 120.552 121.300 0.228 0.000 3.107 160 W HA 0.504 4.273 4.660 -1.484 0.000 0.331 160 W C -1.267 175.253 176.519 0.003 0.000 1.204 160 W CA -0.289 57.152 57.345 0.160 0.000 1.184 160 W CB 0.825 30.591 29.460 0.510 0.000 1.421 160 W HN 0.766 nan 8.180 nan 0.000 0.544 161 H N 1.111 120.334 119.070 0.254 0.000 2.469 161 H HA 0.557 4.226 4.556 -1.479 0.000 0.342 161 H C -0.692 174.720 175.328 0.139 0.000 1.115 161 H CA -0.529 55.547 56.048 0.046 0.000 1.204 161 H CB 1.757 31.565 29.762 0.078 0.000 1.492 161 H HN 0.221 nan 8.280 nan 0.000 0.499 162 F N -1.096 119.052 119.950 0.330 0.000 2.741 162 F HA 0.227 3.865 4.527 -1.482 0.000 0.311 162 F C -1.260 174.653 175.800 0.188 0.000 1.149 162 F CA -1.551 56.589 58.000 0.234 0.000 0.930 162 F CB 0.668 39.821 39.000 0.255 0.000 1.312 162 F HN 0.289 nan 8.300 nan 0.000 0.450 163 D N 1.371 122.040 120.400 0.449 0.000 2.371 163 D HA 0.427 4.179 4.640 -1.480 0.000 0.256 163 D C 0.938 177.527 176.300 0.480 0.000 1.193 163 D CA 0.459 54.658 54.000 0.332 0.000 0.881 163 D CB 1.788 42.709 40.800 0.203 0.000 1.143 163 D HN 0.861 nan 8.370 nan 0.000 0.473 164 A N 4.390 127.481 122.820 0.452 0.000 2.067 164 A HA -0.175 3.257 4.320 -1.480 0.000 0.219 164 A C 1.665 179.503 177.584 0.423 0.000 1.158 164 A CA 0.984 53.325 52.037 0.507 0.000 0.661 164 A CB -0.574 18.674 19.000 0.413 0.000 0.801 164 A HN 0.715 nan 8.150 nan 0.000 0.452 165 H N 0.280 119.481 119.070 0.219 0.000 2.319 165 H HA -0.093 3.575 4.556 -1.480 0.000 0.297 165 H C 1.850 177.269 175.328 0.152 0.000 1.097 165 H CA 1.799 57.950 56.048 0.172 0.000 1.285 165 H CB -0.371 29.478 29.762 0.145 0.000 1.368 165 H HN 0.437 nan 8.280 nan 0.000 0.495 166 L N -0.512 120.884 121.223 0.288 0.000 2.201 166 L HA -0.107 3.345 4.340 -1.480 0.000 0.212 166 L C 2.302 179.266 176.870 0.156 0.000 1.105 166 L CA 0.492 55.444 54.840 0.187 0.000 0.775 166 L CB -0.250 41.901 42.059 0.153 0.000 0.913 166 L HN 0.127 nan 8.230 nan 0.000 0.440 167 V N 0.010 120.003 119.914 0.131 0.000 2.379 167 V HA -0.195 3.037 4.120 -1.480 0.000 0.245 167 V C 2.794 179.004 176.094 0.194 0.000 1.044 167 V CA 1.597 63.947 62.300 0.082 0.000 1.036 167 V CB -0.890 30.865 31.823 -0.114 0.000 0.664 167 V HN 0.438 nan 8.190 nan 0.000 0.453 168 A N 0.280 123.217 122.820 0.194 0.000 1.908 168 A HA -0.269 3.163 4.320 -1.480 0.000 0.218 168 A C 1.980 179.560 177.584 -0.006 0.000 1.181 168 A CA 2.176 54.331 52.037 0.196 0.000 0.627 168 A CB -0.675 18.476 19.000 0.251 0.000 0.818 168 A HN 0.528 nan 8.150 nan 0.000 0.445 169 D N -1.101 119.313 120.400 0.022 0.000 2.097 169 D HA -0.141 3.611 4.640 -1.480 0.000 0.195 169 D C 1.618 177.887 176.300 -0.051 0.000 0.989 169 D CA 1.376 55.340 54.000 -0.060 0.000 0.827 169 D CB -0.517 40.301 40.800 0.030 0.000 0.966 169 D HN 0.488 nan 8.370 nan 0.000 0.456 170 F N 1.128 121.050 119.950 -0.047 0.000 2.126 170 F HA -0.128 3.510 4.527 -1.481 0.000 0.299 170 F C 2.045 177.865 175.800 0.033 0.000 1.096 170 F CA 1.200 59.202 58.000 0.003 0.000 1.255 170 F CB -0.206 38.819 39.000 0.041 0.000 0.997 170 F HN -0.103 nan 8.300 nan 0.000 0.479 171 L N 0.246 121.491 121.223 0.036 0.000 2.109 171 L HA -0.160 3.292 4.340 -1.480 0.000 0.207 171 L C 2.556 179.323 176.870 -0.171 0.000 1.086 171 L CA 1.437 56.295 54.840 0.029 0.000 0.760 171 L CB -0.787 41.441 42.059 0.281 0.000 0.910 171 L HN 0.122 nan 8.230 nan 0.000 0.437 172 K N 0.674 120.654 120.400 -0.700 0.000 2.020 172 K HA -0.245 3.187 4.320 -1.480 0.000 0.212 172 K C 2.296 178.488 176.600 -0.681 0.000 1.050 172 K CA 1.684 57.066 56.287 -1.508 0.000 0.929 172 K CB -0.071 31.479 32.500 -1.584 0.000 0.714 172 K HN 0.169 nan 8.250 nan 0.000 0.443 173 R N -0.586 119.659 120.500 -0.426 0.000 2.080 173 R HA -0.196 3.256 4.340 -1.480 0.000 0.236 173 R C 2.231 178.402 176.300 -0.215 0.000 1.137 173 R CA 2.041 57.977 56.100 -0.274 0.000 0.943 173 R CB -0.696 29.471 30.300 -0.222 0.000 0.846 173 R HN 0.460 nan 8.270 nan 0.000 0.431 174 W N 1.101 122.140 121.300 -0.434 0.000 2.318 174 W HA -0.272 3.502 4.660 -1.478 0.000 0.313 174 W C 2.318 178.731 176.519 -0.178 0.000 1.221 174 W CA 2.338 59.477 57.345 -0.344 0.000 1.266 174 W CB -0.231 28.959 29.460 -0.451 0.000 1.150 174 W HN 0.160 nan 8.180 nan 0.000 0.496 175 A N -0.905 122.025 122.820 0.184 0.000 1.897 175 A HA -0.100 3.332 4.320 -1.480 0.000 0.215 175 A C 1.939 179.541 177.584 0.030 0.000 1.181 175 A CA 1.803 53.964 52.037 0.208 0.000 0.620 175 A CB -1.097 18.208 19.000 0.509 0.000 0.821 175 A HN 0.148 nan 8.150 nan 0.000 0.443 176 V N 0.288 120.191 119.914 -0.018 0.000 2.427 176 V HA -0.233 2.999 4.120 -1.480 0.000 0.248 176 V C 2.555 178.586 176.094 -0.104 0.000 1.051 176 V CA 2.346 64.632 62.300 -0.023 0.000 1.048 176 V CB -0.658 31.133 31.823 -0.053 0.000 0.666 176 V HN 0.762 nan 8.190 nan 0.000 0.456 177 E N 0.876 120.964 120.200 -0.187 0.000 2.153 177 E HA -0.211 3.251 4.350 -1.480 0.000 0.194 177 E C 2.065 178.502 176.600 -0.271 0.000 0.988 177 E CA 1.377 57.638 56.400 -0.231 0.000 0.811 177 E CB -0.180 29.345 29.700 -0.291 0.000 0.746 177 E HN 0.502 nan 8.360 nan 0.000 0.466 178 R N -1.434 118.861 120.500 -0.341 0.000 2.356 178 R HA 0.261 3.713 4.340 -1.480 0.000 0.234 178 R C 0.741 176.938 176.300 -0.171 0.000 0.929 178 R CA 0.565 56.468 56.100 -0.328 0.000 1.084 178 R CB 0.509 30.487 30.300 -0.537 0.000 1.105 178 R HN 0.301 nan 8.270 nan 0.000 0.515 179 G N -0.122 108.613 108.800 -0.107 0.000 2.179 179 G HA2 -0.227 2.845 3.960 -1.480 0.000 0.220 179 G HA3 -0.227 2.845 3.960 -1.480 0.000 0.220 179 G C 0.116 175.014 174.900 -0.004 0.000 0.990 179 G CA -0.296 44.771 45.100 -0.055 0.000 0.646 179 G HN 0.115 nan 8.290 nan 0.000 0.517 180 V N 2.153 122.090 119.914 0.038 0.000 2.599 180 V HA 0.181 3.413 4.120 -1.480 0.000 0.300 180 V C 0.474 176.632 176.094 0.107 0.000 1.034 180 V CA -0.247 62.114 62.300 0.103 0.000 1.115 180 V CB 0.908 32.867 31.823 0.228 0.000 0.934 180 V HN 0.399 nan 8.190 nan 0.000 0.485 181 N N 5.280 124.027 118.700 0.078 0.000 2.414 181 N HA 0.248 4.100 4.740 -1.480 0.000 0.256 181 N C -0.194 175.378 175.510 0.103 0.000 1.029 181 N CA -0.298 52.795 53.050 0.070 0.000 0.948 181 N CB 1.310 39.818 38.487 0.034 0.000 1.102 181 N HN 0.581 nan 8.380 nan 0.000 0.496 182 R N 2.172 122.760 120.500 0.147 0.000 2.265 182 R HA 0.405 3.857 4.340 -1.480 0.000 0.319 182 R C -1.200 175.169 176.300 0.114 0.000 1.006 182 R CA -0.475 55.740 56.100 0.191 0.000 0.880 182 R CB 0.755 31.246 30.300 0.318 0.000 1.077 182 R HN 0.199 nan 8.270 nan 0.000 0.454 183 V N 5.707 125.672 119.914 0.086 0.000 2.407 183 V HA 0.239 3.471 4.120 -1.480 0.000 0.291 183 V C -0.356 175.776 176.094 0.065 0.000 1.018 183 V CA -0.836 61.500 62.300 0.061 0.000 0.842 183 V CB 1.848 33.694 31.823 0.038 0.000 0.996 183 V HN 0.522 nan 8.190 nan 0.000 0.426 184 V N 4.661 124.615 119.914 0.066 0.000 2.339 184 V HA 0.590 3.822 4.120 -1.480 0.000 0.261 184 V C -0.214 175.905 176.094 0.042 0.000 1.058 184 V CA 0.243 62.580 62.300 0.061 0.000 0.897 184 V CB 0.708 32.570 31.823 0.064 0.000 1.052 184 V HN 0.984 nan 8.190 nan 0.000 0.480 185 D N 2.951 123.373 120.400 0.035 0.000 2.807 185 D HA 0.235 3.987 4.640 -1.480 0.000 0.279 185 D C -1.404 174.908 176.300 0.021 0.000 1.247 185 D CA -0.572 53.444 54.000 0.026 0.000 0.749 185 D CB 1.988 42.803 40.800 0.026 0.000 1.264 185 D HN 0.556 nan 8.370 nan 0.000 0.421 186 E N 1.043 121.253 120.200 0.016 0.000 2.210 186 E HA 0.538 4.000 4.350 -1.480 0.000 0.266 186 E C -0.927 175.676 176.600 0.006 0.000 0.883 186 E CA -0.830 55.576 56.400 0.010 0.000 0.761 186 E CB 1.722 31.427 29.700 0.009 0.000 1.156 186 E HN 0.188 nan 8.360 nan 0.000 0.412 187 V N 5.470 125.385 119.914 0.001 0.000 2.479 187 V HA 0.013 3.245 4.120 -1.480 0.000 0.281 187 V C 1.198 177.285 176.094 -0.011 0.000 1.031 187 V CA 0.210 62.508 62.300 -0.005 0.000 1.038 187 V CB 0.832 32.648 31.823 -0.011 0.000 0.981 187 V HN 0.718 nan 8.190 nan 0.000 0.478 188 V N 0.197 120.104 119.914 -0.011 0.000 3.379 188 V HA 0.435 3.667 4.120 -1.480 0.000 0.249 188 V C 0.300 176.382 176.094 -0.021 0.000 1.184 188 V CA 0.470 62.762 62.300 -0.013 0.000 1.106 188 V CB 0.415 32.234 31.823 -0.007 0.000 0.826 188 V HN 0.740 nan 8.190 nan 0.000 0.465 189 D N -0.082 120.303 120.400 -0.025 0.000 2.661 189 D HA 0.649 4.401 4.640 -1.480 0.000 0.228 189 D C -1.422 174.847 176.300 -0.052 0.000 1.183 189 D CA -0.141 53.838 54.000 -0.034 0.000 0.844 189 D CB 3.218 44.002 40.800 -0.026 0.000 1.555 189 D HN 0.065 nan 8.370 nan 0.000 0.453 190 V N 1.715 121.588 119.914 -0.070 0.000 2.483 190 V HA 0.456 3.688 4.120 -1.480 0.000 0.297 190 V C -0.338 175.698 176.094 -0.096 0.000 1.027 190 V CA -0.761 61.473 62.300 -0.110 0.000 0.855 190 V CB 1.760 33.497 31.823 -0.142 0.000 0.995 190 V HN 0.324 nan 8.190 nan 0.000 0.424 191 R N 4.230 124.672 120.500 -0.098 0.000 2.338 191 R HA 0.737 4.189 4.340 -1.480 0.000 0.317 191 R C -0.886 175.367 176.300 -0.078 0.000 0.968 191 R CA -0.289 55.772 56.100 -0.066 0.000 0.849 191 R CB 1.161 31.439 30.300 -0.036 0.000 1.128 191 R HN 0.648 nan 8.270 nan 0.000 0.448 192 L N 2.898 124.088 121.223 -0.054 0.000 2.331 192 L HA 0.505 3.957 4.340 -1.480 0.000 0.275 192 L C 0.316 177.187 176.870 0.001 0.000 1.022 192 L CA -1.335 53.483 54.840 -0.036 0.000 0.812 192 L CB 1.535 43.571 42.059 -0.039 0.000 1.257 192 L HN 0.699 nan 8.230 nan 0.000 0.435 193 N N 0.713 119.433 118.700 0.033 0.000 2.327 193 N HA 0.041 3.893 4.740 -1.480 0.000 0.257 193 N C 0.308 175.839 175.510 0.036 0.000 1.281 193 N CA -0.462 52.610 53.050 0.036 0.000 0.942 193 N CB 0.159 38.673 38.487 0.044 0.000 1.199 193 N HN 0.386 nan 8.380 nan 0.000 0.532 194 N N -0.484 118.231 118.700 0.026 0.000 2.381 194 N HA -0.044 3.809 4.740 -1.480 0.000 0.182 194 N C 0.869 176.401 175.510 0.037 0.000 1.025 194 N CA 0.639 53.703 53.050 0.023 0.000 0.888 194 N CB -0.182 38.312 38.487 0.013 0.000 0.965 194 N HN 0.527 nan 8.380 nan 0.000 0.438 195 R N -0.437 120.096 120.500 0.056 0.000 2.313 195 R HA 0.136 3.588 4.340 -1.480 0.000 0.199 195 R C 0.884 177.288 176.300 0.174 0.000 0.958 195 R CA 0.516 56.672 56.100 0.093 0.000 1.047 195 R CB 0.188 30.519 30.300 0.052 0.000 0.955 195 R HN 0.177 nan 8.270 nan 0.000 0.481 196 G N -0.023 108.856 108.800 0.131 0.000 2.141 196 G HA2 -0.295 2.778 3.960 -1.480 0.000 0.242 196 G HA3 -0.295 2.778 3.960 -1.480 0.000 0.242 196 G C -0.292 174.641 174.900 0.055 0.000 0.982 196 G CA -0.229 44.916 45.100 0.075 0.000 0.662 196 G HN 0.209 nan 8.290 nan 0.000 0.527 197 Y N 0.063 120.327 120.300 -0.059 0.000 2.301 197 Y HA 0.576 4.239 4.550 -1.480 0.000 0.328 197 Y C 1.577 177.422 175.900 -0.091 0.000 1.242 197 Y CA -1.048 57.004 58.100 -0.080 0.000 1.323 197 Y CB 0.556 38.979 38.460 -0.061 0.000 1.266 197 Y HN 0.153 nan 8.280 nan 0.000 0.527 198 I N 2.027 122.567 120.570 -0.050 0.000 2.533 198 I HA -0.043 3.239 4.170 -1.480 0.000 0.284 198 I C 0.802 176.904 176.117 -0.026 0.000 1.109 198 I CA 0.476 61.651 61.300 -0.208 0.000 1.412 198 I CB 0.734 38.318 38.000 -0.693 0.000 1.396 198 I HN 0.701 nan 8.210 nan 0.000 0.543 199 S N 4.806 120.489 115.700 -0.028 0.000 2.412 199 S HA 0.054 3.636 4.470 -1.480 0.000 0.223 199 S C 0.216 174.883 174.600 0.112 0.000 1.048 199 S CA 0.477 58.723 58.200 0.076 0.000 0.954 199 S CB -0.046 63.182 63.200 0.046 0.000 0.840 199 S HN 0.913 nan 8.310 nan 0.000 0.503 200 N N -0.532 118.163 118.700 -0.008 0.000 3.046 200 N HA 0.424 4.276 4.740 -1.480 0.000 0.243 200 N C -1.905 173.574 175.510 -0.052 0.000 1.452 200 N CA -0.834 52.248 53.050 0.053 0.000 0.882 200 N CB 0.555 39.088 38.487 0.077 0.000 1.425 200 N HN 0.000 nan 8.380 nan 0.000 0.517 201 L N 0.169 121.404 121.223 0.021 0.000 2.341 201 L HA 0.607 4.059 4.340 -1.480 0.000 0.278 201 L C -1.109 175.769 176.870 0.013 0.000 1.005 201 L CA -1.155 53.679 54.840 -0.010 0.000 0.818 201 L CB 1.551 43.626 42.059 0.026 0.000 1.259 201 L HN 0.569 nan 8.230 nan 0.000 0.418 202 L N 3.076 124.297 121.223 -0.005 0.000 2.295 202 L HA 0.627 4.080 4.340 -1.480 0.000 0.285 202 L C 0.338 177.210 176.870 0.003 0.000 1.035 202 L CA 0.285 55.127 54.840 0.003 0.000 0.806 202 L CB 1.788 43.846 42.059 -0.003 0.000 1.214 202 L HN 0.756 nan 8.230 nan 0.000 0.426 203 T N 0.484 115.044 114.554 0.010 0.000 2.952 203 T HA 0.334 3.796 4.350 -1.480 0.000 0.286 203 T C 0.903 175.608 174.700 0.008 0.000 1.024 203 T CA -0.459 61.647 62.100 0.010 0.000 1.029 203 T CB 1.243 70.121 68.868 0.017 0.000 1.094 203 T HN 0.721 nan 8.240 nan 0.000 0.515 204 K N 0.283 120.688 120.400 0.008 0.000 2.063 204 K HA -0.108 3.324 4.320 -1.480 0.000 0.208 204 K C 1.549 178.155 176.600 0.009 0.000 1.048 204 K CA 1.591 57.882 56.287 0.008 0.000 0.928 204 K CB -0.092 32.413 32.500 0.008 0.000 0.713 204 K HN 0.743 nan 8.250 nan 0.000 0.442 205 E N -0.797 119.410 120.200 0.012 0.000 2.463 205 E HA 0.039 3.501 4.350 -1.480 0.000 0.191 205 E C 0.462 177.069 176.600 0.013 0.000 1.083 205 E CA 0.342 56.749 56.400 0.013 0.000 0.872 205 E CB 0.343 30.052 29.700 0.015 0.000 0.966 205 E HN 0.618 nan 8.360 nan 0.000 0.491 206 G N 2.303 111.110 108.800 0.012 0.000 2.148 206 G HA2 -0.333 2.739 3.960 -1.480 0.000 0.254 206 G HA3 -0.333 2.739 3.960 -1.480 0.000 0.254 206 G C 0.185 175.094 174.900 0.015 0.000 0.981 206 G CA -0.034 45.073 45.100 0.012 0.000 0.670 206 G HN 0.211 nan 8.290 nan 0.000 0.528 207 R N 0.096 120.607 120.500 0.018 0.000 2.539 207 R HA 0.514 3.966 4.340 -1.480 0.000 0.275 207 R C -0.281 176.034 176.300 0.026 0.000 1.077 207 R CA 0.194 56.307 56.100 0.022 0.000 1.097 207 R CB 0.703 31.018 30.300 0.025 0.000 1.018 207 R HN 0.116 nan 8.270 nan 0.000 0.483 208 T N 3.942 118.514 114.554 0.031 0.000 2.821 208 T HA 0.311 3.773 4.350 -1.480 0.000 0.307 208 T C -0.116 174.619 174.700 0.058 0.000 1.034 208 T CA -0.570 61.554 62.100 0.040 0.000 0.953 208 T CB 0.360 69.249 68.868 0.034 0.000 0.968 208 T HN 0.218 nan 8.240 nan 0.000 0.462 209 L N 3.923 125.195 121.223 0.081 0.000 2.276 209 L HA 0.502 3.954 4.340 -1.480 0.000 0.286 209 L C 0.626 177.612 176.870 0.194 0.000 1.061 209 L CA -0.541 54.369 54.840 0.117 0.000 0.807 209 L CB 0.906 43.044 42.059 0.133 0.000 1.177 209 L HN 0.539 nan 8.230 nan 0.000 0.429 210 E N 2.196 122.485 120.200 0.148 0.000 2.281 210 E HA 0.880 4.342 4.350 -1.480 0.000 0.262 210 E C -0.962 175.637 176.600 -0.002 0.000 0.933 210 E CA -0.930 55.580 56.400 0.183 0.000 0.809 210 E CB 2.673 32.439 29.700 0.110 0.000 1.242 210 E HN 0.661 nan 8.360 nan 0.000 0.418 211 A N 0.879 123.615 122.820 -0.140 0.000 2.586 211 A HA 0.267 3.699 4.320 -1.480 0.000 0.291 211 A C -0.668 176.747 177.584 -0.281 0.000 1.062 211 A CA -0.645 51.134 52.037 -0.431 0.000 0.666 211 A CB 1.065 19.431 19.000 -1.057 0.000 1.281 211 A HN 0.595 nan 8.150 nan 0.000 0.421 212 D N -0.592 119.707 120.400 -0.168 0.000 2.162 212 D HA 0.118 3.870 4.640 -1.480 0.000 0.203 212 D C 0.131 176.481 176.300 0.083 0.000 0.967 212 D CA 1.578 55.591 54.000 0.020 0.000 0.840 212 D CB 0.250 41.070 40.800 0.033 0.000 0.972 212 D HN 0.333 nan 8.370 nan 0.000 0.482 213 L N -0.105 121.025 121.223 -0.155 0.000 2.436 213 L HA 0.396 3.849 4.340 -1.480 0.000 0.268 213 L C -1.772 174.886 176.870 -0.354 0.000 0.974 213 L CA -0.655 54.145 54.840 -0.067 0.000 0.826 213 L CB 1.805 43.856 42.059 -0.013 0.000 1.291 213 L HN -0.321 nan 8.230 nan 0.000 0.406 214 F N 5.597 125.514 119.950 -0.055 0.000 2.458 214 F HA 0.605 4.244 4.527 -1.480 0.000 0.336 214 F C -0.111 175.612 175.800 -0.129 0.000 1.114 214 F CA -0.691 57.262 58.000 -0.079 0.000 0.987 214 F CB 1.663 40.617 39.000 -0.077 0.000 1.130 214 F HN 0.151 nan 8.300 nan 0.000 0.458 215 I N 2.720 123.316 120.570 0.042 0.000 2.355 215 I HA 0.149 3.431 4.170 -1.480 0.000 0.288 215 I C -0.403 175.712 176.117 -0.003 0.000 0.999 215 I CA -0.658 60.622 61.300 -0.033 0.000 1.163 215 I CB 1.120 39.083 38.000 -0.061 0.000 1.316 215 I HN 0.488 nan 8.210 nan 0.000 0.454 216 D N 6.164 126.557 120.400 -0.012 0.000 2.374 216 D HA 0.149 3.902 4.640 -1.480 0.000 0.240 216 D C -0.043 176.250 176.300 -0.013 0.000 1.229 216 D CA -0.077 53.917 54.000 -0.009 0.000 0.895 216 D CB 0.594 41.388 40.800 -0.011 0.000 1.046 216 D HN 0.488 nan 8.370 nan 0.000 0.498 217 C N 2.835 122.120 119.300 -0.025 0.000 2.548 217 C HA 0.118 3.690 4.460 -1.480 0.000 0.297 217 C C 1.909 176.888 174.990 -0.019 0.000 1.422 217 C CA -0.357 58.646 59.018 -0.025 0.000 1.785 217 C CB -1.563 26.142 27.740 -0.058 0.000 2.593 217 C HN 0.642 nan 8.230 nan 0.000 0.545 218 S N 0.198 115.890 115.700 -0.012 0.000 2.607 218 S HA 0.402 3.984 4.470 -1.480 0.000 0.224 218 S C 1.121 175.721 174.600 0.001 0.000 0.969 218 S CA 0.679 58.873 58.200 -0.010 0.000 0.927 218 S CB -0.154 63.036 63.200 -0.017 0.000 0.772 218 S HN 1.168 nan 8.310 nan 0.000 0.533 219 G N 1.558 110.367 108.800 0.015 0.000 2.615 219 G HA2 -0.261 2.811 3.960 -1.480 0.000 0.218 219 G HA3 -0.261 2.811 3.960 -1.480 0.000 0.218 219 G C 0.468 175.372 174.900 0.007 0.000 1.339 219 G CA -0.098 45.017 45.100 0.025 0.000 0.884 219 G HN 0.276 nan 8.290 nan 0.000 0.559 220 M N 0.893 120.487 119.600 -0.011 0.000 2.267 220 M HA -0.095 3.497 4.480 -1.480 0.000 0.263 220 M C 2.671 178.918 176.300 -0.088 0.000 1.063 220 M CA 2.253 57.520 55.300 -0.056 0.000 1.090 220 M CB -0.367 32.176 32.600 -0.094 0.000 1.392 220 M HN 0.662 nan 8.290 nan 0.000 0.422 221 R N 0.783 121.246 120.500 -0.062 0.000 2.189 221 R HA 0.013 3.465 4.340 -1.480 0.000 0.223 221 R C 1.053 177.319 176.300 -0.057 0.000 1.092 221 R CA 1.035 57.095 56.100 -0.066 0.000 0.989 221 R CB -0.961 29.311 30.300 -0.046 0.000 0.876 221 R HN 0.352 nan 8.270 nan 0.000 0.457 222 G N 2.302 111.079 108.800 -0.039 0.000 2.371 222 G HA2 -0.272 2.800 3.960 -1.480 0.000 0.299 222 G HA3 -0.272 2.800 3.960 -1.480 0.000 0.299 222 G C 0.444 175.326 174.900 -0.031 0.000 1.014 222 G CA 0.446 45.532 45.100 -0.023 0.000 1.097 222 G HN 0.406 nan 8.290 nan 0.000 0.512 223 L N -0.631 120.571 121.223 -0.035 0.000 2.064 223 L HA -0.142 3.310 4.340 -1.480 0.000 0.216 223 L C 2.622 179.457 176.870 -0.058 0.000 1.077 223 L CA 2.800 57.614 54.840 -0.043 0.000 0.766 223 L CB -0.200 41.835 42.059 -0.039 0.000 0.890 223 L HN 0.534 nan 8.230 nan 0.000 0.435 224 L N -2.254 118.932 121.223 -0.061 0.000 2.189 224 L HA 0.002 3.454 4.340 -1.480 0.000 0.199 224 L C 2.340 179.165 176.870 -0.075 0.000 1.074 224 L CA 0.595 55.379 54.840 -0.093 0.000 0.783 224 L CB -0.444 41.551 42.059 -0.107 0.000 0.955 224 L HN 0.225 nan 8.230 nan 0.000 0.460 225 I N 0.404 120.949 120.570 -0.043 0.000 2.333 225 I HA -0.166 3.116 4.170 -1.480 0.000 0.246 225 I C 1.787 177.896 176.117 -0.012 0.000 1.106 225 I CA 1.767 63.053 61.300 -0.023 0.000 1.411 225 I CB -0.181 37.826 38.000 0.011 0.000 1.082 225 I HN 0.217 nan 8.210 nan 0.000 0.420 226 N N -0.912 117.784 118.700 -0.007 0.000 2.333 226 N HA -0.023 3.829 4.740 -1.480 0.000 0.183 226 N C 1.725 177.224 175.510 -0.018 0.000 1.030 226 N CA 0.674 53.725 53.050 0.002 0.000 0.867 226 N CB -0.126 38.364 38.487 0.005 0.000 1.027 226 N HN 0.296 nan 8.380 nan 0.000 0.435 227 Q N 0.537 120.318 119.800 -0.032 0.000 2.049 227 Q HA 0.046 3.498 4.340 -1.480 0.000 0.198 227 Q C 2.037 178.011 176.000 -0.044 0.000 0.971 227 Q CA 1.436 57.217 55.803 -0.037 0.000 0.833 227 Q CB -0.054 28.660 28.738 -0.041 0.000 0.896 227 Q HN 0.363 nan 8.270 nan 0.000 0.434 228 A N 0.667 123.452 122.820 -0.060 0.000 1.843 228 A HA -0.025 3.407 4.320 -1.480 0.000 0.213 228 A C 1.904 179.446 177.584 -0.071 0.000 1.202 228 A CA 0.785 52.778 52.037 -0.075 0.000 0.607 228 A CB -0.465 18.468 19.000 -0.112 0.000 0.847 228 A HN 0.252 nan 8.150 nan 0.000 0.445 229 L N -1.107 120.071 121.223 -0.074 0.000 2.558 229 L HA 0.055 3.507 4.340 -1.480 0.000 0.225 229 L C 0.215 177.057 176.870 -0.047 0.000 1.128 229 L CA 0.343 55.139 54.840 -0.074 0.000 0.868 229 L CB -0.085 41.919 42.059 -0.092 0.000 1.006 229 L HN 0.392 nan 8.230 nan 0.000 0.454 230 K N 0.150 120.531 120.400 -0.031 0.000 3.088 230 K HA -0.223 3.209 4.320 -1.480 0.000 0.273 230 K C 0.191 176.790 176.600 -0.001 0.000 1.111 230 K CA 0.482 56.761 56.287 -0.013 0.000 0.803 230 K CB -1.379 31.113 32.500 -0.015 0.000 1.226 230 K HN 0.189 nan 8.250 nan 0.000 0.485 231 E N 1.699 121.900 120.200 0.002 0.000 2.366 231 E HA 0.104 3.566 4.350 -1.480 0.000 0.266 231 E C -2.436 174.191 176.600 0.045 0.000 1.015 231 E CA -2.017 54.392 56.400 0.015 0.000 0.906 231 E CB 0.587 30.298 29.700 0.017 0.000 0.979 231 E HN -0.037 nan 8.360 nan 0.000 0.443 232 P HA 0.028 nan 4.420 nan 0.000 0.268 232 P C -1.100 176.264 177.300 0.106 0.000 1.205 232 P CA 0.118 63.258 63.100 0.067 0.000 0.771 232 P CB 0.257 31.977 31.700 0.033 0.000 0.858 233 F N 3.755 123.701 119.950 -0.007 0.000 2.410 233 F HA 0.416 4.055 4.527 -1.480 0.000 0.349 233 F C -0.013 175.791 175.800 0.006 0.000 1.117 233 F CA -0.697 57.297 58.000 -0.010 0.000 1.104 233 F CB 0.373 39.373 39.000 -0.001 0.000 1.122 233 F HN 0.142 nan 8.300 nan 0.000 0.483 234 I N 6.084 126.318 120.570 -0.560 0.000 2.294 234 I HA 0.074 3.356 4.170 -1.480 0.000 0.295 234 I C 0.022 175.889 176.117 -0.417 0.000 1.098 234 I CA -0.282 60.814 61.300 -0.341 0.000 1.277 234 I CB 0.085 37.923 38.000 -0.269 0.000 1.434 234 I HN 0.501 nan 8.210 nan 0.000 0.498 235 D N 7.497 127.892 120.400 -0.008 0.000 2.383 235 D HA 0.133 3.885 4.640 -1.480 0.000 0.252 235 D C 0.072 176.486 176.300 0.191 0.000 1.166 235 D CA 0.112 54.241 54.000 0.215 0.000 0.879 235 D CB 1.124 42.103 40.800 0.299 0.000 1.164 235 D HN 0.477 nan 8.370 nan 0.000 0.462 236 M N 2.639 122.391 119.600 0.254 0.000 2.869 236 M HA -0.005 3.587 4.480 -1.480 0.000 0.338 236 M C 1.445 177.988 176.300 0.404 0.000 1.227 236 M CA -0.331 55.184 55.300 0.358 0.000 0.946 236 M CB 0.571 33.298 32.600 0.212 0.000 1.299 236 M HN 0.291 nan 8.290 nan 0.000 0.518 237 S N -0.857 115.031 115.700 0.313 0.000 2.515 237 S HA -0.109 3.473 4.470 -1.480 0.000 0.231 237 S C 1.179 175.892 174.600 0.189 0.000 0.987 237 S CA 0.967 59.325 58.200 0.264 0.000 0.936 237 S CB -0.373 62.967 63.200 0.233 0.000 0.766 237 S HN 0.566 nan 8.310 nan 0.000 0.528 238 D N 0.452 120.951 120.400 0.165 0.000 2.269 238 D HA -0.106 3.646 4.640 -1.480 0.000 0.208 238 D C 1.245 177.519 176.300 -0.043 0.000 0.963 238 D CA 0.844 54.853 54.000 0.014 0.000 0.864 238 D CB -0.628 40.118 40.800 -0.089 0.000 0.936 238 D HN 0.586 nan 8.370 nan 0.000 0.505 239 Y N 0.137 120.495 120.300 0.095 0.000 2.389 239 Y HA 0.341 4.004 4.550 -1.479 0.000 0.292 239 Y C 1.033 176.990 175.900 0.095 0.000 1.117 239 Y CA 0.158 58.321 58.100 0.105 0.000 1.195 239 Y CB 0.576 39.114 38.460 0.129 0.000 1.076 239 Y HN -0.175 nan 8.280 nan 0.000 0.548 240 L N -0.130 121.256 121.223 0.273 0.000 2.455 240 L HA 0.276 3.728 4.340 -1.480 0.000 0.264 240 L C -0.015 176.958 176.870 0.171 0.000 0.968 240 L CA -0.368 54.563 54.840 0.151 0.000 0.827 240 L CB 2.565 44.765 42.059 0.235 0.000 1.317 240 L HN -0.005 nan 8.230 nan 0.000 0.407 241 L N 0.349 121.616 121.223 0.074 0.000 2.307 241 L HA 0.135 3.587 4.340 -1.480 0.000 0.211 241 L C 0.630 177.703 176.870 0.338 0.000 1.099 241 L CA 0.250 55.219 54.840 0.214 0.000 0.816 241 L CB 0.106 42.263 42.059 0.164 0.000 0.952 241 L HN 0.548 nan 8.230 nan 0.000 0.455 242 C N 1.822 121.345 119.300 0.371 0.000 2.652 242 C HA 0.121 3.693 4.460 -1.480 0.000 0.412 242 C C 1.034 176.166 174.990 0.238 0.000 1.294 242 C CA -0.187 59.046 59.018 0.358 0.000 2.127 242 C CB 0.274 28.344 27.740 0.551 0.000 2.691 242 C HN 0.582 nan 8.230 nan 0.000 0.615 243 D N -0.796 119.396 120.400 -0.346 0.000 2.523 243 D HA 0.124 3.876 4.640 -1.480 0.000 0.269 243 D C -0.230 175.105 176.300 -1.607 0.000 1.374 243 D CA -0.016 53.461 54.000 -0.873 0.000 0.820 243 D CB -0.171 40.411 40.800 -0.364 0.000 1.211 243 D HN 0.417 nan 8.370 nan 0.000 0.502 244 S N -0.629 114.140 115.700 -1.550 0.000 2.579 244 S HA 0.908 4.490 4.470 -1.480 0.000 0.272 244 S C -1.329 172.759 174.600 -0.852 0.000 1.141 244 S CA -0.509 56.879 58.200 -1.352 0.000 0.843 244 S CB 2.116 64.097 63.200 -2.030 0.000 1.122 244 S HN 0.506 nan 8.310 nan 0.000 0.468 245 A N 0.679 123.264 122.820 -0.392 0.000 2.572 245 A HA 0.866 4.298 4.320 -1.480 0.000 0.295 245 A C -1.547 176.046 177.584 0.016 0.000 1.072 245 A CA -0.772 51.237 52.037 -0.047 0.000 0.691 245 A CB 1.644 20.782 19.000 0.230 0.000 1.291 245 A HN 1.073 nan 8.150 nan 0.000 0.404 246 V N 0.945 120.809 119.914 -0.083 0.000 2.444 246 V HA 0.844 4.077 4.120 -1.480 0.000 0.294 246 V C -0.157 175.490 176.094 -0.746 0.000 1.022 246 V CA 0.350 62.475 62.300 -0.293 0.000 0.850 246 V CB 0.988 32.660 31.823 -0.251 0.000 0.992 246 V HN 2.053 nan 8.190 nan 0.000 0.426 247 A N 4.748 127.256 122.820 -0.520 0.000 2.454 247 A HA 0.984 4.416 4.320 -1.480 0.000 0.302 247 A C -0.477 177.000 177.584 -0.179 0.000 1.079 247 A CA -0.162 51.585 52.037 -0.483 0.000 0.731 247 A CB 2.364 21.305 19.000 -0.100 0.000 1.299 247 A HN 1.246 nan 8.150 nan 0.000 0.413 248 S N -1.372 114.349 115.700 0.034 0.000 2.757 248 S HA 0.822 4.404 4.470 -1.480 0.000 0.285 248 S C -1.126 173.514 174.600 0.067 0.000 1.196 248 S CA 0.243 58.514 58.200 0.120 0.000 0.856 248 S CB 1.324 64.663 63.200 0.231 0.000 1.212 248 S HN 2.180 nan 8.310 nan 0.000 0.516 249 A N 0.765 123.567 122.820 -0.030 0.000 2.355 249 A HA 0.839 4.271 4.320 -1.480 0.000 0.324 249 A C -1.409 175.973 177.584 -0.336 0.000 1.117 249 A CA -0.512 51.425 52.037 -0.166 0.000 0.785 249 A CB 1.453 20.393 19.000 -0.100 0.000 1.254 249 A HN 0.767 nan 8.150 nan 0.000 0.453 250 V N 2.677 122.165 119.914 -0.710 0.000 2.531 250 V HA 0.370 3.602 4.120 -1.480 0.000 0.301 250 V C -2.573 173.080 176.094 -0.735 0.000 1.034 250 V CA -1.750 60.039 62.300 -0.850 0.000 0.865 250 V CB 1.784 32.706 31.823 -1.503 0.000 0.995 250 V HN 0.782 nan 8.190 nan 0.000 0.424 251 P HA 0.091 nan 4.420 nan 0.000 0.264 251 P C -0.804 176.406 177.300 -0.150 0.000 1.183 251 P CA 0.323 63.303 63.100 -0.200 0.000 0.763 251 P CB 0.372 32.001 31.700 -0.118 0.000 0.807 252 N N 1.594 120.261 118.700 -0.056 0.000 2.284 252 N HA 0.183 4.035 4.740 -1.480 0.000 0.300 252 N C -1.085 174.422 175.510 -0.005 0.000 1.047 252 N CA -0.560 52.510 53.050 0.034 0.000 0.821 252 N CB 0.774 39.336 38.487 0.124 0.000 1.337 252 N HN 0.146 nan 8.380 nan 0.000 0.482 253 D N 2.127 122.516 120.400 -0.018 0.000 2.558 253 D HA 0.113 3.865 4.640 -1.480 0.000 0.221 253 D C 0.004 176.224 176.300 -0.133 0.000 1.143 253 D CA -0.106 53.860 54.000 -0.057 0.000 1.010 253 D CB 0.116 40.890 40.800 -0.044 0.000 1.068 253 D HN 0.456 nan 8.370 nan 0.000 0.511 254 D N 1.890 122.183 120.400 -0.179 0.000 2.149 254 D HA -0.176 3.576 4.640 -1.480 0.000 0.198 254 D C 1.866 177.643 176.300 -0.872 0.000 0.990 254 D CA 1.161 54.922 54.000 -0.397 0.000 0.839 254 D CB -0.050 40.603 40.800 -0.244 0.000 0.948 254 D HN 0.508 nan 8.370 nan 0.000 0.460 255 A N 0.687 123.072 122.820 -0.725 0.000 1.902 255 A HA -0.191 3.241 4.320 -1.480 0.000 0.217 255 A C 2.207 179.617 177.584 -0.290 0.000 1.181 255 A CA 1.612 53.312 52.037 -0.562 0.000 0.623 255 A CB -0.408 18.493 19.000 -0.165 0.000 0.818 255 A HN 0.143 nan 8.150 nan 0.000 0.443 256 R N -0.996 119.388 120.500 -0.195 0.000 2.080 256 R HA -0.062 3.391 4.340 -1.480 0.000 0.222 256 R C 0.500 176.737 176.300 -0.105 0.000 1.107 256 R CA 1.480 57.514 56.100 -0.110 0.000 0.980 256 R CB 0.014 30.276 30.300 -0.064 0.000 0.879 256 R HN 0.387 nan 8.270 nan 0.000 0.439 257 D N -0.688 119.637 120.400 -0.126 0.000 2.379 257 D HA 0.199 3.951 4.640 -1.480 0.000 0.208 257 D C 0.656 176.901 176.300 -0.090 0.000 1.065 257 D CA 0.876 54.828 54.000 -0.081 0.000 0.848 257 D CB 0.930 41.699 40.800 -0.052 0.000 0.949 257 D HN 0.435 nan 8.370 nan 0.000 0.509 258 G N 0.223 108.928 108.800 -0.159 0.000 2.796 258 G HA2 -0.185 2.887 3.960 -1.480 0.000 0.226 258 G HA3 -0.185 2.887 3.960 -1.480 0.000 0.226 258 G C -0.563 174.303 174.900 -0.058 0.000 1.381 258 G CA -0.387 44.651 45.100 -0.103 0.000 0.867 258 G HN 0.175 nan 8.290 nan 0.000 0.552 259 V N 0.734 120.665 119.914 0.029 0.000 2.443 259 V HA 0.417 3.649 4.120 -1.480 0.000 0.293 259 V C 0.327 176.406 176.094 -0.026 0.000 1.021 259 V CA -0.593 61.726 62.300 0.033 0.000 0.848 259 V CB 1.491 33.397 31.823 0.138 0.000 0.998 259 V HN 0.771 nan 8.190 nan 0.000 0.424 260 E N 6.907 127.007 120.200 -0.166 0.000 2.366 260 E HA 0.116 3.578 4.350 -1.480 0.000 0.266 260 E C -1.920 174.486 176.600 -0.323 0.000 1.015 260 E CA -1.327 54.821 56.400 -0.420 0.000 0.906 260 E CB 0.953 30.149 29.700 -0.841 0.000 0.979 260 E HN 0.469 nan 8.360 nan 0.000 0.443 261 P HA 0.009 nan 4.420 nan 0.000 0.235 261 P C -1.543 175.857 177.300 0.166 0.000 1.725 261 P CA 0.238 63.367 63.100 0.048 0.000 0.894 261 P CB -0.537 31.222 31.700 0.097 0.000 1.704 262 Y N -4.819 115.621 120.300 0.233 0.000 2.662 262 Y HA 0.492 4.153 4.550 -1.481 0.000 0.334 262 Y C -0.629 175.429 175.900 0.263 0.000 1.185 262 Y CA -1.368 56.858 58.100 0.210 0.000 1.074 262 Y CB -0.079 38.455 38.460 0.124 0.000 1.330 262 Y HN -0.384 nan 8.280 nan 0.000 0.458 263 T N 2.192 117.002 114.554 0.428 0.000 2.897 263 T HA 0.550 4.012 4.350 -1.480 0.000 0.294 263 T C -0.299 174.527 174.700 0.210 0.000 1.004 263 T CA -0.389 61.830 62.100 0.198 0.000 1.106 263 T CB 0.828 69.792 68.868 0.159 0.000 0.949 263 T HN 0.639 nan 8.240 nan 0.000 0.520 264 S N 1.594 117.399 115.700 0.175 0.000 2.537 264 S HA 0.614 4.196 4.470 -1.480 0.000 0.301 264 S C -0.239 174.444 174.600 0.139 0.000 1.092 264 S CA -0.811 57.455 58.200 0.111 0.000 1.048 264 S CB 1.678 64.989 63.200 0.185 0.000 1.053 264 S HN 0.641 nan 8.310 nan 0.000 0.501 265 S N 2.209 117.887 115.700 -0.038 0.000 2.733 265 S HA 0.558 4.140 4.470 -1.480 0.000 0.307 265 S C -0.942 173.946 174.600 0.480 0.000 1.127 265 S CA -0.662 57.699 58.200 0.268 0.000 1.097 265 S CB -0.281 62.695 63.200 -0.372 0.000 1.003 265 S HN 0.581 nan 8.310 nan 0.000 0.477 266 I N 4.483 125.391 120.570 0.563 0.000 2.328 266 I HA 0.446 3.728 4.170 -1.480 0.000 0.287 266 I C 0.594 176.906 176.117 0.325 0.000 1.012 266 I CA -0.579 60.927 61.300 0.342 0.000 1.195 266 I CB 1.428 39.521 38.000 0.155 0.000 1.350 266 I HN 0.739 nan 8.210 nan 0.000 0.464 267 A N 8.324 131.213 122.820 0.115 0.000 2.450 267 A HA 0.587 4.020 4.320 -1.480 0.000 0.255 267 A C 0.212 177.804 177.584 0.013 0.000 1.096 267 A CA -0.106 51.858 52.037 -0.122 0.000 0.778 267 A CB 0.315 18.787 19.000 -0.880 0.000 1.031 267 A HN 0.643 nan 8.150 nan 0.000 0.494 268 M N 1.387 121.064 119.600 0.130 0.000 2.734 268 M HA 0.288 3.880 4.480 -1.480 0.000 0.264 268 M C 0.784 177.221 176.300 0.228 0.000 1.080 268 M CA -0.809 54.470 55.300 -0.036 0.000 0.981 268 M CB -0.100 32.186 32.600 -0.524 0.000 1.514 268 M HN 0.713 nan 8.290 nan 0.000 0.569 269 N N 0.442 119.214 118.700 0.121 0.000 2.188 269 N HA -0.031 3.821 4.740 -1.480 0.000 0.184 269 N C 0.246 175.779 175.510 0.039 0.000 1.018 269 N CA 1.064 54.236 53.050 0.203 0.000 0.858 269 N CB 0.096 38.658 38.487 0.124 0.000 0.989 269 N HN 0.415 nan 8.380 nan 0.000 0.426 270 S N -0.588 115.020 115.700 -0.155 0.000 2.794 270 S HA 0.602 4.184 4.470 -1.480 0.000 0.244 270 S C 0.405 174.288 174.600 -1.195 0.000 1.045 270 S CA -0.202 57.511 58.200 -0.811 0.000 1.114 270 S CB 1.220 64.279 63.200 -0.235 0.000 1.085 270 S HN 0.570 nan 8.310 nan 0.000 0.488 271 G N 1.469 109.756 108.800 -0.856 0.000 2.491 271 G HA2 0.329 3.401 3.960 -1.480 0.000 0.183 271 G HA3 0.329 3.401 3.960 -1.480 0.000 0.183 271 G C -2.190 173.002 174.900 0.486 0.000 1.221 271 G CA -0.278 44.774 45.100 -0.079 0.000 0.996 271 G HN 0.461 nan 8.290 nan 0.000 0.474 272 W N -0.492 121.089 121.300 0.468 0.000 3.248 272 W HA 0.716 4.489 4.660 -1.479 0.000 0.311 272 W C -1.498 175.275 176.519 0.424 0.000 1.258 272 W CA -0.848 56.730 57.345 0.388 0.000 1.191 272 W CB 0.717 30.550 29.460 0.622 0.000 1.389 272 W HN 0.703 nan 8.180 nan 0.000 0.561 273 T N 2.717 117.503 114.554 0.387 0.000 2.797 273 T HA 0.381 3.843 4.350 -1.480 0.000 0.279 273 T C -0.607 174.395 174.700 0.504 0.000 0.991 273 T CA -0.136 62.098 62.100 0.223 0.000 0.979 273 T CB 0.962 69.922 68.868 0.154 0.000 0.943 273 T HN 0.400 nan 8.240 nan 0.000 0.444 274 W N 2.834 124.315 121.300 0.302 0.000 2.375 274 W HA 0.754 4.527 4.660 -1.478 0.000 0.336 274 W C -0.462 176.280 176.519 0.372 0.000 1.160 274 W CA -1.238 56.367 57.345 0.433 0.000 1.266 274 W CB 0.567 30.237 29.460 0.349 0.000 1.195 274 W HN 0.492 nan 8.180 nan 0.000 0.599 275 K N 3.716 124.456 120.400 0.567 0.000 2.541 275 K HA 0.510 3.942 4.320 -1.480 0.000 0.250 275 K C -1.795 174.927 176.600 0.204 0.000 0.950 275 K CA -0.679 55.803 56.287 0.324 0.000 0.805 275 K CB 1.122 33.665 32.500 0.072 0.000 1.166 275 K HN 0.800 nan 8.250 nan 0.000 0.430 276 I N 6.360 127.039 120.570 0.182 0.000 2.563 276 I HA 0.255 3.537 4.170 -1.480 0.000 0.276 276 I C -2.402 173.624 176.117 -0.152 0.000 1.074 276 I CA -2.309 58.880 61.300 -0.185 0.000 1.124 276 I CB 1.825 39.781 38.000 -0.073 0.000 1.225 276 I HN 0.362 nan 8.210 nan 0.000 0.482 277 P HA 0.208 nan 4.420 nan 0.000 0.268 277 P C -0.527 176.865 177.300 0.152 0.000 1.204 277 P CA 0.244 63.360 63.100 0.027 0.000 0.768 277 P CB 0.617 32.307 31.700 -0.017 0.000 0.842 278 M N 1.539 121.227 119.600 0.147 0.000 2.777 278 M HA 0.429 4.021 4.480 -1.480 0.000 0.288 278 M C -0.207 176.163 176.300 0.117 0.000 1.181 278 M CA -1.271 54.117 55.300 0.146 0.000 0.758 278 M CB 0.634 33.313 32.600 0.132 0.000 1.757 278 M HN -0.015 nan 8.290 nan 0.000 0.453 279 L N 1.535 122.816 121.223 0.096 0.000 2.410 279 L HA 0.302 3.754 4.340 -1.480 0.000 0.273 279 L C 1.131 178.049 176.870 0.079 0.000 1.144 279 L CA 1.053 55.953 54.840 0.101 0.000 0.863 279 L CB 0.489 42.593 42.059 0.075 0.000 1.140 279 L HN 1.112 nan 8.230 nan 0.000 0.463 280 G N 2.712 111.561 108.800 0.082 0.000 2.253 280 G HA2 -0.236 2.836 3.960 -1.480 0.000 0.251 280 G HA3 -0.236 2.836 3.960 -1.480 0.000 0.251 280 G C 0.174 175.078 174.900 0.006 0.000 0.998 280 G CA 0.331 45.457 45.100 0.044 0.000 0.621 280 G HN 0.654 nan 8.290 nan 0.000 0.524 281 R N -0.720 119.788 120.500 0.013 0.000 2.712 281 R HA 0.622 4.074 4.340 -1.480 0.000 0.272 281 R C -1.002 175.309 176.300 0.019 0.000 1.032 281 R CA -0.539 55.521 56.100 -0.067 0.000 0.874 281 R CB 0.395 30.625 30.300 -0.117 0.000 1.256 281 R HN 0.785 nan 8.270 nan 0.000 0.468 282 F N -1.152 118.719 119.950 -0.131 0.000 2.532 282 F HA 0.779 4.419 4.527 -1.480 0.000 0.321 282 F C 0.298 176.039 175.800 -0.098 0.000 1.089 282 F CA -1.133 56.784 58.000 -0.138 0.000 0.926 282 F CB 1.753 40.613 39.000 -0.234 0.000 1.168 282 F HN 0.660 nan 8.300 nan 0.000 0.459 283 G N 0.929 109.827 108.800 0.164 0.000 2.432 283 G HA2 0.435 3.507 3.960 -1.480 0.000 0.257 283 G HA3 0.435 3.507 3.960 -1.480 0.000 0.257 283 G C -1.042 174.091 174.900 0.389 0.000 1.238 283 G CA -0.349 44.902 45.100 0.253 0.000 0.838 283 G HN 0.867 nan 8.290 nan 0.000 0.547 284 S N -0.412 115.406 115.700 0.196 0.000 2.537 284 S HA 0.803 4.385 4.470 -1.480 0.000 0.270 284 S C -0.370 173.809 174.600 -0.703 0.000 1.142 284 S CA -0.022 58.084 58.200 -0.156 0.000 0.870 284 S CB 1.686 65.020 63.200 0.223 0.000 1.112 284 S HN 1.537 nan 8.310 nan 0.000 0.466 285 G N 2.311 110.080 108.800 -1.718 0.000 2.753 285 G HA2 0.455 3.527 3.960 -1.480 0.000 0.295 285 G HA3 0.455 3.527 3.960 -1.480 0.000 0.295 285 G C -2.101 172.258 174.900 -0.900 0.000 1.437 285 G CA -0.455 43.572 45.100 -1.788 0.000 1.094 285 G HN 0.583 nan 8.290 nan 0.000 0.540 286 Y N 3.785 123.733 120.300 -0.586 0.000 2.452 286 Y HA 0.502 4.164 4.550 -1.480 0.000 0.348 286 Y C -0.177 175.645 175.900 -0.129 0.000 0.985 286 Y CA -1.260 56.710 58.100 -0.215 0.000 1.214 286 Y CB 0.891 39.336 38.460 -0.024 0.000 1.136 286 Y HN 0.272 nan 8.280 nan 0.000 0.523 287 V N 9.567 129.494 119.914 0.022 0.000 2.461 287 V HA 0.281 3.513 4.120 -1.480 0.000 0.275 287 V C -0.211 175.920 176.094 0.061 0.000 1.047 287 V CA -0.092 62.202 62.300 -0.010 0.000 0.955 287 V CB -0.254 31.423 31.823 -0.244 0.000 0.988 287 V HN 0.622 nan 8.190 nan 0.000 0.471 288 F N 2.162 121.985 119.950 -0.212 0.000 2.664 288 F HA 0.774 4.413 4.527 -1.480 0.000 0.317 288 F C -0.297 175.396 175.800 -0.178 0.000 1.108 288 F CA -1.108 56.675 58.000 -0.361 0.000 0.957 288 F CB 1.908 40.400 39.000 -0.847 0.000 1.365 288 F HN 0.277 nan 8.300 nan 0.000 0.475 289 S N 0.573 116.300 115.700 0.045 0.000 2.429 289 S HA 0.320 3.902 4.470 -1.480 0.000 0.302 289 S C 0.847 175.575 174.600 0.213 0.000 1.115 289 S CA -0.023 58.273 58.200 0.159 0.000 1.095 289 S CB 0.818 64.338 63.200 0.533 0.000 0.987 289 S HN 1.035 nan 8.310 nan 0.000 0.474 290 S N 3.922 119.593 115.700 -0.048 0.000 2.474 290 S HA -0.099 3.483 4.470 -1.480 0.000 0.235 290 S C 1.250 175.761 174.600 -0.148 0.000 0.997 290 S CA 0.665 58.834 58.200 -0.050 0.000 0.949 290 S CB -0.603 62.446 63.200 -0.251 0.000 0.766 290 S HN 0.888 nan 8.310 nan 0.000 0.517 291 H N -0.406 118.679 119.070 0.024 0.000 2.529 291 H HA 0.186 3.854 4.556 -1.480 0.000 0.277 291 H C 0.661 175.739 175.328 -0.418 0.000 0.999 291 H CA 0.913 56.843 56.048 -0.196 0.000 1.256 291 H CB -0.101 29.507 29.762 -0.258 0.000 1.402 291 H HN 0.577 nan 8.280 nan 0.000 0.566 292 F N -0.616 119.433 119.950 0.166 0.000 2.712 292 F HA 0.170 3.810 4.527 -1.480 0.000 0.297 292 F C 1.007 176.836 175.800 0.047 0.000 1.114 292 F CA 0.188 58.265 58.000 0.128 0.000 1.305 292 F CB 1.068 40.185 39.000 0.196 0.000 1.086 292 F HN -0.152 nan 8.300 nan 0.000 0.599 293 T N -0.511 114.134 114.554 0.151 0.000 2.894 293 T HA 0.458 3.920 4.350 -1.480 0.000 0.309 293 T C -0.585 174.082 174.700 -0.056 0.000 1.208 293 T CA -0.658 61.444 62.100 0.003 0.000 1.016 293 T CB 1.110 69.916 68.868 -0.102 0.000 1.192 293 T HN 0.032 nan 8.240 nan 0.000 0.491 294 S N 2.757 118.389 115.700 -0.113 0.000 2.592 294 S HA 0.349 3.931 4.470 -1.480 0.000 0.271 294 S C 1.376 175.803 174.600 -0.289 0.000 1.326 294 S CA -0.638 57.492 58.200 -0.117 0.000 1.024 294 S CB 1.098 64.245 63.200 -0.088 0.000 0.921 294 S HN 0.882 nan 8.310 nan 0.000 0.527 295 R N 0.629 121.028 120.500 -0.168 0.000 2.117 295 R HA -0.190 3.263 4.340 -1.480 0.000 0.243 295 R C 1.538 177.680 176.300 -0.262 0.000 1.143 295 R CA 2.150 58.109 56.100 -0.236 0.000 0.968 295 R CB -0.632 29.689 30.300 0.036 0.000 0.863 295 R HN 0.897 nan 8.270 nan 0.000 0.444 296 D N -0.542 119.764 120.400 -0.158 0.000 2.144 296 D HA -0.185 3.567 4.640 -1.480 0.000 0.200 296 D C 1.907 178.130 176.300 -0.128 0.000 0.978 296 D CA 1.063 54.996 54.000 -0.111 0.000 0.833 296 D CB 0.080 40.839 40.800 -0.068 0.000 0.961 296 D HN 0.148 nan 8.370 nan 0.000 0.470 297 Q N 0.164 119.866 119.800 -0.164 0.000 2.049 297 Q HA 0.063 3.515 4.340 -1.480 0.000 0.198 297 Q C 1.928 177.831 176.000 -0.163 0.000 0.971 297 Q CA 1.896 57.619 55.803 -0.133 0.000 0.833 297 Q CB -0.729 27.940 28.738 -0.114 0.000 0.896 297 Q HN 0.247 nan 8.270 nan 0.000 0.434 298 A N -0.571 122.008 122.820 -0.402 0.000 1.908 298 A HA -0.224 3.208 4.320 -1.480 0.000 0.218 298 A C 2.328 179.822 177.584 -0.151 0.000 1.181 298 A CA 2.180 53.898 52.037 -0.532 0.000 0.627 298 A CB -1.228 16.670 19.000 -1.836 0.000 0.818 298 A HN 0.498 nan 8.150 nan 0.000 0.445 299 T N 0.178 114.622 114.554 -0.183 0.000 2.684 299 T HA -0.066 3.397 4.350 -1.480 0.000 0.267 299 T C 2.236 176.993 174.700 0.096 0.000 1.036 299 T CA 1.803 63.904 62.100 0.002 0.000 1.148 299 T CB -0.516 68.334 68.868 -0.031 0.000 0.863 299 T HN 0.636 nan 8.240 nan 0.000 0.436 300 A N 2.014 124.849 122.820 0.024 0.000 1.883 300 A HA -0.182 3.250 4.320 -1.480 0.000 0.217 300 A C 2.103 179.703 177.584 0.027 0.000 1.186 300 A CA 1.992 54.042 52.037 0.022 0.000 0.624 300 A CB -0.802 18.193 19.000 -0.009 0.000 0.822 300 A HN 0.380 nan 8.150 nan 0.000 0.444 301 D N -1.139 119.286 120.400 0.043 0.000 2.123 301 D HA -0.154 3.599 4.640 -1.480 0.000 0.196 301 D C 1.588 177.882 176.300 -0.010 0.000 0.992 301 D CA 1.424 55.430 54.000 0.009 0.000 0.833 301 D CB -0.464 40.370 40.800 0.057 0.000 0.954 301 D HN 0.501 nan 8.370 nan 0.000 0.455 302 F N 1.167 121.107 119.950 -0.017 0.000 2.113 302 F HA -0.066 3.573 4.527 -1.480 0.000 0.297 302 F C 2.079 177.872 175.800 -0.012 0.000 1.103 302 F CA 1.005 58.996 58.000 -0.014 0.000 1.248 302 F CB -0.308 38.755 39.000 0.106 0.000 0.999 302 F HN -0.123 nan 8.300 nan 0.000 0.475 303 L N 0.402 121.637 121.223 0.019 0.000 2.012 303 L HA -0.260 3.192 4.340 -1.480 0.000 0.210 303 L C 2.626 179.422 176.870 -0.123 0.000 1.073 303 L CA 1.993 56.797 54.840 -0.061 0.000 0.748 303 L CB -0.898 41.183 42.059 0.037 0.000 0.891 303 L HN 0.141 nan 8.230 nan 0.000 0.431 304 K N 0.402 120.733 120.400 -0.116 0.000 2.057 304 K HA -0.230 3.202 4.320 -1.480 0.000 0.207 304 K C 2.209 178.675 176.600 -0.222 0.000 1.049 304 K CA 1.278 57.488 56.287 -0.128 0.000 0.931 304 K CB -0.121 32.314 32.500 -0.107 0.000 0.714 304 K HN 0.058 nan 8.250 nan 0.000 0.440 305 L N 0.218 121.214 121.223 -0.379 0.000 2.013 305 L HA -0.174 3.278 4.340 -1.480 0.000 0.212 305 L C 1.240 177.711 176.870 -0.665 0.000 1.073 305 L CA 1.920 56.366 54.840 -0.656 0.000 0.753 305 L CB -0.372 41.085 42.059 -1.003 0.000 0.890 305 L HN 0.330 nan 8.230 nan 0.000 0.432 306 W N -0.979 120.187 121.300 -0.222 0.000 3.239 306 W HA 0.437 4.208 4.660 -1.480 0.000 0.348 306 W C 1.426 177.877 176.519 -0.113 0.000 1.183 306 W CA -0.047 57.206 57.345 -0.152 0.000 1.819 306 W CB -0.103 29.220 29.460 -0.228 0.000 1.091 306 W HN 0.294 nan 8.180 nan 0.000 0.629 307 G N 1.897 110.715 108.800 0.030 0.000 2.273 307 G HA2 -0.311 2.761 3.960 -1.480 0.000 0.280 307 G HA3 -0.311 2.761 3.960 -1.480 0.000 0.280 307 G C -0.121 174.790 174.900 0.018 0.000 1.047 307 G CA -0.093 45.016 45.100 0.015 0.000 0.869 307 G HN 0.230 nan 8.290 nan 0.000 0.502 308 L N 0.171 121.397 121.223 0.005 0.000 2.416 308 L HA 0.689 4.141 4.340 -1.480 0.000 0.262 308 L C 1.204 178.077 176.870 0.005 0.000 1.093 308 L CA -0.295 54.547 54.840 0.003 0.000 0.801 308 L CB 1.525 43.579 42.059 -0.009 0.000 1.191 308 L HN 0.428 nan 8.230 nan 0.000 0.459 309 S N -1.659 114.048 115.700 0.010 0.000 2.690 309 S HA 0.183 3.765 4.470 -1.480 0.000 0.291 309 S C 0.279 174.891 174.600 0.021 0.000 1.138 309 S CA -0.656 57.551 58.200 0.011 0.000 1.013 309 S CB 1.502 64.706 63.200 0.007 0.000 1.053 309 S HN 0.688 nan 8.310 nan 0.000 0.539 310 D N 0.695 121.105 120.400 0.017 0.000 2.392 310 D HA -0.051 3.701 4.640 -1.480 0.000 0.228 310 D C 0.474 176.786 176.300 0.021 0.000 1.003 310 D CA 0.525 54.538 54.000 0.021 0.000 0.917 310 D CB -0.583 40.224 40.800 0.013 0.000 0.890 310 D HN 0.461 nan 8.370 nan 0.000 0.532 311 N N -0.265 118.447 118.700 0.019 0.000 2.236 311 N HA -0.009 3.843 4.740 -1.480 0.000 0.196 311 N C 0.118 175.641 175.510 0.022 0.000 1.114 311 N CA -0.093 52.968 53.050 0.017 0.000 0.859 311 N CB 0.157 38.651 38.487 0.011 0.000 0.982 311 N HN 0.390 nan 8.380 nan 0.000 0.493 312 Q N 2.196 122.014 119.800 0.030 0.000 2.293 312 Q HA 0.230 3.682 4.340 -1.480 0.000 0.263 312 Q C -2.487 173.544 176.000 0.051 0.000 1.002 312 Q CA -1.436 54.390 55.803 0.037 0.000 0.910 312 Q CB 0.820 29.586 28.738 0.047 0.000 1.185 312 Q HN -0.028 nan 8.270 nan 0.000 0.401 313 P HA 0.119 nan 4.420 nan 0.000 0.271 313 P C -1.223 176.109 177.300 0.054 0.000 1.216 313 P CA 0.087 63.211 63.100 0.040 0.000 0.771 313 P CB 0.612 32.330 31.700 0.030 0.000 0.864 314 L N 2.575 123.825 121.223 0.044 0.000 2.381 314 L HA 0.463 3.915 4.340 -1.480 0.000 0.268 314 L C 0.164 177.040 176.870 0.010 0.000 0.997 314 L CA -0.914 53.947 54.840 0.034 0.000 0.818 314 L CB 2.061 44.139 42.059 0.032 0.000 1.310 314 L HN 0.256 nan 8.230 nan 0.000 0.416 315 N N 2.557 121.253 118.700 -0.007 0.000 2.462 315 N HA 0.115 3.968 4.740 -1.480 0.000 0.242 315 N C -0.943 174.558 175.510 -0.014 0.000 1.010 315 N CA -0.333 52.721 53.050 0.007 0.000 0.939 315 N CB 0.755 39.264 38.487 0.038 0.000 1.127 315 N HN 0.385 nan 8.380 nan 0.000 0.509 316 Q N 3.619 123.416 119.800 -0.005 0.000 2.337 316 Q HA 0.329 3.782 4.340 -1.480 0.000 0.255 316 Q C -0.138 175.858 176.000 -0.007 0.000 0.997 316 Q CA -0.063 55.734 55.803 -0.009 0.000 0.925 316 Q CB 1.080 29.814 28.738 -0.007 0.000 1.212 316 Q HN 0.596 nan 8.270 nan 0.000 0.436 317 I N 2.670 123.233 120.570 -0.011 0.000 2.493 317 I HA 0.410 3.692 4.170 -1.480 0.000 0.298 317 I C 0.180 176.221 176.117 -0.126 0.000 0.998 317 I CA -0.788 60.505 61.300 -0.011 0.000 1.137 317 I CB 1.660 39.717 38.000 0.095 0.000 1.310 317 I HN 0.389 nan 8.210 nan 0.000 0.445 318 K N 4.764 125.072 120.400 -0.153 0.000 2.400 318 K HA 0.842 4.274 4.320 -1.480 0.000 0.246 318 K C -1.374 175.079 176.600 -0.244 0.000 0.995 318 K CA -0.640 55.448 56.287 -0.332 0.000 0.840 318 K CB 2.438 34.761 32.500 -0.295 0.000 1.293 318 K HN 0.518 nan 8.250 nan 0.000 0.445 319 F N -2.288 117.510 119.950 -0.253 0.000 2.713 319 F HA 0.556 4.196 4.527 -1.478 0.000 0.311 319 F C -1.320 174.399 175.800 -0.134 0.000 1.141 319 F CA -1.268 56.524 58.000 -0.346 0.000 0.939 319 F CB 1.501 40.006 39.000 -0.825 0.000 1.325 319 F HN 0.362 nan 8.300 nan 0.000 0.453 320 R N 1.564 122.191 120.500 0.212 0.000 2.437 320 R HA 0.675 4.127 4.340 -1.480 0.000 0.310 320 R C -1.416 175.275 176.300 0.651 0.000 0.955 320 R CA -1.047 55.242 56.100 0.314 0.000 0.851 320 R CB 2.350 32.687 30.300 0.061 0.000 1.161 320 R HN 0.639 nan 8.270 nan 0.000 0.446 321 V N 2.995 123.348 119.914 0.732 0.000 2.614 321 V HA 0.585 3.817 4.120 -1.480 0.000 0.291 321 V C 1.012 177.466 176.094 0.600 0.000 1.049 321 V CA 0.496 63.235 62.300 0.731 0.000 1.038 321 V CB 1.019 33.201 31.823 0.599 0.000 0.980 321 V HN 1.096 nan 8.190 nan 0.000 0.481 322 G N 4.654 113.737 108.800 0.472 0.000 2.320 322 G HA2 0.329 3.401 3.960 -1.480 0.000 0.274 322 G HA3 0.329 3.401 3.960 -1.480 0.000 0.274 322 G C -1.083 173.405 174.900 -0.687 0.000 1.324 322 G CA -0.365 44.673 45.100 -0.103 0.000 0.957 322 G HN 1.072 nan 8.290 nan 0.000 0.481 323 R N -0.980 118.819 120.500 -1.169 0.000 2.734 323 R HA 0.617 4.069 4.340 -1.480 0.000 0.271 323 R C -0.809 175.030 176.300 -0.768 0.000 1.021 323 R CA -1.109 54.423 56.100 -0.947 0.000 0.893 323 R CB 0.524 30.159 30.300 -1.109 0.000 1.244 323 R HN 0.476 nan 8.270 nan 0.000 0.464 324 N N 1.225 119.740 118.700 -0.309 0.000 2.374 324 N HA -0.049 3.803 4.740 -1.480 0.000 0.241 324 N C 0.340 175.745 175.510 -0.174 0.000 1.262 324 N CA -0.038 52.934 53.050 -0.130 0.000 0.880 324 N CB 0.836 39.324 38.487 0.002 0.000 1.105 324 N HN 0.661 nan 8.380 nan 0.000 0.438 325 K N 0.955 121.294 120.400 -0.103 0.000 2.097 325 K HA -0.055 3.377 4.320 -1.480 0.000 0.206 325 K C -0.148 176.420 176.600 -0.053 0.000 1.049 325 K CA 1.233 57.471 56.287 -0.082 0.000 0.933 325 K CB 0.291 32.765 32.500 -0.044 0.000 0.717 325 K HN 0.427 nan 8.250 nan 0.000 0.442 326 R N -1.513 118.975 120.500 -0.021 0.000 2.621 326 R HA 0.303 3.755 4.340 -1.480 0.000 0.284 326 R C -0.062 176.280 176.300 0.069 0.000 0.998 326 R CA -0.148 55.964 56.100 0.020 0.000 0.895 326 R CB 1.851 32.165 30.300 0.023 0.000 1.195 326 R HN 0.043 nan 8.270 nan 0.000 0.450 327 A N 2.518 125.423 122.820 0.141 0.000 1.970 327 A HA -0.033 3.399 4.320 -1.480 0.000 0.216 327 A C -0.093 177.691 177.584 0.333 0.000 1.170 327 A CA 0.841 53.014 52.037 0.226 0.000 0.645 327 A CB 0.125 19.302 19.000 0.295 0.000 0.816 327 A HN 0.648 nan 8.150 nan 0.000 0.447 328 W N 0.286 121.668 121.300 0.136 0.000 2.475 328 W HA 0.571 4.341 4.660 -1.482 0.000 0.320 328 W C -1.900 174.594 176.519 -0.041 0.000 1.022 328 W CA -1.625 55.727 57.345 0.012 0.000 1.240 328 W CB 1.186 30.613 29.460 -0.056 0.000 1.328 328 W HN -0.108 nan 8.180 nan 0.000 0.439 329 V N 8.468 128.551 119.914 0.283 0.000 2.588 329 V HA 0.378 3.610 4.120 -1.480 0.000 0.304 329 V C 0.341 176.366 176.094 -0.115 0.000 1.042 329 V CA -0.731 61.571 62.300 0.004 0.000 0.877 329 V CB 1.459 33.255 31.823 -0.046 0.000 0.996 329 V HN 0.789 nan 8.190 nan 0.000 0.425 330 N N 3.646 122.128 118.700 -0.363 0.000 1.194 330 N HA -0.271 3.581 4.740 -1.480 0.000 0.131 330 N C 0.692 175.763 175.510 -0.732 0.000 0.688 330 N CA 2.136 54.636 53.050 -0.916 0.000 0.927 330 N CB -0.750 36.867 38.487 -1.448 0.000 1.224 330 N HN 1.028 nan 8.380 nan 0.000 0.529 331 N N 0.758 118.955 118.700 -0.838 0.000 2.376 331 N HA 0.263 4.115 4.740 -1.480 0.000 0.249 331 N C -0.594 174.810 175.510 -0.175 0.000 1.140 331 N CA -0.223 52.367 53.050 -0.765 0.000 0.870 331 N CB -0.340 37.832 38.487 -0.525 0.000 1.124 331 N HN 0.578 nan 8.380 nan 0.000 0.505 332 C N 0.586 119.818 119.300 -0.113 0.000 2.446 332 C HA 0.637 4.209 4.460 -1.480 0.000 0.329 332 C C -0.907 174.004 174.990 -0.133 0.000 1.166 332 C CA -0.473 58.503 59.018 -0.070 0.000 1.341 332 C CB 0.351 28.052 27.740 -0.066 0.000 1.970 332 C HN 0.174 nan 8.230 nan 0.000 0.452 333 V N 6.663 126.403 119.914 -0.290 0.000 2.370 333 V HA 0.545 3.777 4.120 -1.480 0.000 0.283 333 V C 0.501 176.527 176.094 -0.114 0.000 1.023 333 V CA -0.118 61.972 62.300 -0.351 0.000 0.857 333 V CB 1.713 33.100 31.823 -0.726 0.000 0.985 333 V HN 1.006 nan 8.190 nan 0.000 0.443 334 S N 6.219 121.925 115.700 0.010 0.000 2.554 334 S HA 0.780 4.362 4.470 -1.480 0.000 0.278 334 S C -0.707 173.932 174.600 0.066 0.000 1.242 334 S CA -0.644 57.577 58.200 0.036 0.000 1.051 334 S CB 1.338 64.572 63.200 0.056 0.000 0.986 334 S HN 0.445 nan 8.310 nan 0.000 0.502 335 I N 2.081 122.676 120.570 0.042 0.000 2.571 335 I HA 0.656 3.938 4.170 -1.480 0.000 0.289 335 I C 0.848 176.993 176.117 0.048 0.000 1.115 335 I CA 0.419 61.748 61.300 0.048 0.000 1.045 335 I CB 0.857 38.867 38.000 0.016 0.000 1.238 335 I HN 1.159 nan 8.210 nan 0.000 0.424 336 G N 5.608 114.451 108.800 0.072 0.000 2.481 336 G HA2 -0.213 2.859 3.960 -1.480 0.000 0.230 336 G HA3 -0.213 2.859 3.960 -1.480 0.000 0.230 336 G C 0.524 175.507 174.900 0.140 0.000 1.210 336 G CA -0.111 45.051 45.100 0.104 0.000 0.936 336 G HN 0.483 nan 8.290 nan 0.000 0.583 337 L N 1.816 123.127 121.223 0.148 0.000 2.362 337 L HA 0.038 3.490 4.340 -1.480 0.000 0.219 337 L C 3.127 180.067 176.870 0.117 0.000 1.134 337 L CA 1.904 56.850 54.840 0.177 0.000 0.807 337 L CB -0.414 41.735 42.059 0.150 0.000 0.927 337 L HN 0.742 nan 8.230 nan 0.000 0.447 338 S N -2.124 113.623 115.700 0.079 0.000 2.481 338 S HA -0.134 3.448 4.470 -1.480 0.000 0.231 338 S C 2.036 176.684 174.600 0.080 0.000 0.996 338 S CA 1.107 59.340 58.200 0.055 0.000 0.942 338 S CB 0.040 63.258 63.200 0.031 0.000 0.768 338 S HN 0.379 nan 8.310 nan 0.000 0.520 339 S N 0.181 115.931 115.700 0.084 0.000 2.460 339 S HA 0.272 3.854 4.470 -1.480 0.000 0.226 339 S C 0.745 175.347 174.600 0.005 0.000 1.057 339 S CA 0.520 58.749 58.200 0.048 0.000 0.948 339 S CB -0.319 62.898 63.200 0.028 0.000 0.822 339 S HN 1.044 nan 8.310 nan 0.000 0.512 340 C N -0.987 118.338 119.300 0.043 0.000 3.275 340 C HA 0.815 4.387 4.460 -1.480 0.000 0.340 340 C C -1.587 173.564 174.990 0.267 0.000 1.366 340 C CA -1.550 57.432 59.018 -0.061 0.000 1.227 340 C CB 0.398 27.721 27.740 -0.695 0.000 1.512 340 C HN 0.410 nan 8.230 nan 0.000 0.461 341 F N 1.152 121.227 119.950 0.208 0.000 2.588 341 F HA 0.797 4.437 4.527 -1.478 0.000 0.314 341 F C -1.690 174.431 175.800 0.534 0.000 1.134 341 F CA -0.801 57.412 58.000 0.356 0.000 0.961 341 F CB 1.623 40.767 39.000 0.240 0.000 1.239 341 F HN 0.906 nan 8.300 nan 0.000 0.448 342 L N 5.793 126.709 121.223 -0.511 0.000 2.408 342 L HA 0.436 3.889 4.340 -1.480 0.000 0.268 342 L C -0.623 175.631 176.870 -1.027 0.000 0.986 342 L CA -0.488 54.120 54.840 -0.386 0.000 0.820 342 L CB 1.841 43.920 42.059 0.034 0.000 1.303 342 L HN 0.730 nan 8.230 nan 0.000 0.411 343 E N 5.489 125.374 120.200 -0.524 0.000 2.467 343 E HA 0.016 3.478 4.350 -1.480 0.000 0.264 343 E C -2.001 174.597 176.600 -0.004 0.000 1.020 343 E CA -1.000 55.280 56.400 -0.200 0.000 0.945 343 E CB 0.191 30.119 29.700 0.379 0.000 0.942 343 E HN 0.479 nan 8.360 nan 0.000 0.449 344 P HA -0.043 nan 4.420 nan 0.000 0.271 344 P C 0.704 178.199 177.300 0.326 0.000 1.535 344 P CA 0.004 63.201 63.100 0.162 0.000 0.820 344 P CB -0.043 31.669 31.700 0.020 0.000 1.606 345 L N 0.305 121.660 121.223 0.220 0.000 2.141 345 L HA -0.025 3.427 4.340 -1.480 0.000 0.209 345 L C 1.415 178.179 176.870 -0.177 0.000 1.094 345 L CA 1.949 56.636 54.840 -0.255 0.000 0.763 345 L CB -0.392 41.356 42.059 -0.519 0.000 0.908 345 L HN -0.105 nan 8.230 nan 0.000 0.437 346 E N -0.865 119.317 120.200 -0.029 0.000 2.887 346 E HA 0.229 3.691 4.350 -1.480 0.000 0.206 346 E C 0.005 176.724 176.600 0.197 0.000 0.983 346 E CA 0.227 56.709 56.400 0.137 0.000 1.141 346 E CB 0.375 30.210 29.700 0.225 0.000 1.061 346 E HN 0.251 nan 8.360 nan 0.000 0.468 347 S N 0.340 116.101 115.700 0.101 0.000 3.628 347 S HA -0.159 3.424 4.470 -1.480 0.000 0.373 347 S C 1.031 175.661 174.600 0.051 0.000 0.968 347 S CA 1.205 59.455 58.200 0.083 0.000 1.215 347 S CB -1.830 61.464 63.200 0.156 0.000 0.912 347 S HN 0.491 nan 8.310 nan 0.000 0.495 348 T N -3.349 111.150 114.554 -0.092 0.000 3.044 348 T HA 0.382 3.844 4.350 -1.480 0.000 0.260 348 T C 1.860 176.172 174.700 -0.647 0.000 1.019 348 T CA 0.509 62.404 62.100 -0.340 0.000 0.921 348 T CB 0.424 68.982 68.868 -0.517 0.000 1.053 348 T HN 0.532 nan 8.240 nan 0.000 0.533 349 G N 2.307 110.916 108.800 -0.320 0.000 2.433 349 G HA2 -0.032 3.041 3.960 -1.480 0.000 0.216 349 G HA3 -0.032 3.041 3.960 -1.480 0.000 0.216 349 G C 1.339 176.183 174.900 -0.094 0.000 1.186 349 G CA 0.640 45.639 45.100 -0.168 0.000 0.779 349 G HN 0.536 nan 8.290 nan 0.000 0.543 350 I N -0.695 119.841 120.570 -0.055 0.000 2.439 350 I HA -0.046 3.236 4.170 -1.480 0.000 0.251 350 I C 2.391 178.329 176.117 -0.299 0.000 1.139 350 I CA 0.552 61.830 61.300 -0.037 0.000 1.438 350 I CB -0.191 37.881 38.000 0.120 0.000 1.085 350 I HN 0.233 nan 8.210 nan 0.000 0.427 351 Y N 1.800 121.799 120.300 -0.502 0.000 2.114 351 Y HA -0.335 3.325 4.550 -1.483 0.000 0.282 351 Y C 2.149 177.627 175.900 -0.703 0.000 1.165 351 Y CA 1.685 59.203 58.100 -0.971 0.000 1.148 351 Y CB -0.550 37.634 38.460 -0.461 0.000 0.972 351 Y HN 0.023 nan 8.280 nan 0.000 0.504 352 F N -0.074 119.600 119.950 -0.459 0.000 2.216 352 F HA -0.201 3.437 4.527 -1.482 0.000 0.300 352 F C 2.298 177.866 175.800 -0.386 0.000 1.085 352 F CA 0.969 58.727 58.000 -0.404 0.000 1.326 352 F CB -1.143 37.811 39.000 -0.075 0.000 1.027 352 F HN 0.126 nan 8.300 nan 0.000 0.497 353 I N -0.653 119.806 120.570 -0.184 0.000 2.110 353 I HA -0.343 2.939 4.170 -1.480 0.000 0.236 353 I C 2.607 178.571 176.117 -0.254 0.000 1.068 353 I CA 1.723 62.925 61.300 -0.164 0.000 1.333 353 I CB -0.828 37.095 38.000 -0.129 0.000 1.054 353 I HN 0.174 nan 8.210 nan 0.000 0.402 354 Y N 0.877 120.995 120.300 -0.304 0.000 2.293 354 Y HA 0.099 3.759 4.550 -1.483 0.000 0.291 354 Y C 2.425 178.116 175.900 -0.349 0.000 1.137 354 Y CA 0.475 58.346 58.100 -0.382 0.000 1.202 354 Y CB -1.362 36.866 38.460 -0.386 0.000 0.990 354 Y HN 0.030 nan 8.280 nan 0.000 0.537 355 A N 1.553 124.084 122.820 -0.482 0.000 1.902 355 A HA -0.014 3.418 4.320 -1.480 0.000 0.217 355 A C 2.514 180.084 177.584 -0.023 0.000 1.181 355 A CA 1.948 53.878 52.037 -0.178 0.000 0.623 355 A CB -1.358 17.388 19.000 -0.424 0.000 0.818 355 A HN 0.635 nan 8.150 nan 0.000 0.443 356 A N -0.273 122.502 122.820 -0.074 0.000 1.902 356 A HA -0.021 3.411 4.320 -1.480 0.000 0.217 356 A C 2.168 179.838 177.584 0.144 0.000 1.181 356 A CA 1.464 53.540 52.037 0.064 0.000 0.623 356 A CB -0.571 18.481 19.000 0.086 0.000 0.818 356 A HN 0.469 nan 8.150 nan 0.000 0.443 357 L N -2.185 118.998 121.223 -0.066 0.000 2.056 357 L HA -0.188 3.265 4.340 -1.480 0.000 0.207 357 L C 2.579 179.288 176.870 -0.268 0.000 1.078 357 L CA 1.827 56.536 54.840 -0.219 0.000 0.749 357 L CB -0.722 41.031 42.059 -0.509 0.000 0.901 357 L HN 0.603 nan 8.230 nan 0.000 0.433 358 Y N 0.760 120.781 120.300 -0.465 0.000 2.114 358 Y HA -0.326 3.336 4.550 -1.480 0.000 0.282 358 Y C 2.763 178.695 175.900 0.054 0.000 1.165 358 Y CA 1.699 59.695 58.100 -0.174 0.000 1.148 358 Y CB -0.059 38.357 38.460 -0.073 0.000 0.972 358 Y HN 0.175 nan 8.280 nan 0.000 0.504 359 Q N -0.174 119.751 119.800 0.208 0.000 2.167 359 Q HA -0.138 3.314 4.340 -1.480 0.000 0.202 359 Q C 2.329 178.671 176.000 0.571 0.000 0.970 359 Q CA 1.290 57.272 55.803 0.298 0.000 0.855 359 Q CB -0.717 28.114 28.738 0.155 0.000 0.911 359 Q HN 0.555 nan 8.270 nan 0.000 0.438 360 L N 0.311 121.824 121.223 0.484 0.000 2.012 360 L HA -0.145 3.307 4.340 -1.480 0.000 0.210 360 L C 2.166 179.201 176.870 0.276 0.000 1.073 360 L CA 1.523 56.471 54.840 0.181 0.000 0.748 360 L CB -0.754 41.271 42.059 -0.057 0.000 0.891 360 L HN -0.053 nan 8.230 nan 0.000 0.431 361 V N -0.172 119.879 119.914 0.229 0.000 2.407 361 V HA -0.222 3.010 4.120 -1.480 0.000 0.248 361 V C 2.548 178.699 176.094 0.095 0.000 1.055 361 V CA 1.566 63.971 62.300 0.176 0.000 1.049 361 V CB -0.813 31.063 31.823 0.088 0.000 0.662 361 V HN 0.405 nan 8.190 nan 0.000 0.455 362 K N -0.362 120.028 120.400 -0.017 0.000 2.442 362 K HA -0.070 3.362 4.320 -1.480 0.000 0.198 362 K C 0.758 177.227 176.600 -0.218 0.000 1.042 362 K CA 0.948 57.134 56.287 -0.168 0.000 0.958 362 K CB -0.343 31.964 32.500 -0.321 0.000 0.766 362 K HN 0.640 nan 8.250 nan 0.000 0.474 363 H N -1.637 117.551 119.070 0.196 0.000 2.549 363 H HA 0.184 3.852 4.556 -1.481 0.000 0.253 363 H C -0.965 174.537 175.328 0.290 0.000 1.170 363 H CA -0.654 55.549 56.048 0.259 0.000 0.943 363 H CB -0.324 29.671 29.762 0.388 0.000 1.849 363 H HN -0.081 nan 8.280 nan 0.000 0.603 364 F N 4.577 124.614 119.950 0.145 0.000 2.543 364 F HA 0.204 3.842 4.527 -1.481 0.000 0.375 364 F C -1.799 174.059 175.800 0.096 0.000 1.075 364 F CA -2.217 55.830 58.000 0.079 0.000 1.225 364 F CB 0.680 39.681 39.000 0.002 0.000 1.099 364 F HN 0.132 nan 8.300 nan 0.000 0.561 365 P HA 0.205 nan 4.420 nan 0.000 0.276 365 P C -1.436 175.657 177.300 -0.345 0.000 1.261 365 P CA -0.430 62.502 63.100 -0.280 0.000 0.800 365 P CB 1.215 32.717 31.700 -0.329 0.000 1.066 366 D N -2.295 117.921 120.400 -0.306 0.000 2.588 366 D HA 0.174 3.926 4.640 -1.480 0.000 0.268 366 D C 1.030 177.043 176.300 -0.477 0.000 1.176 366 D CA -0.440 53.401 54.000 -0.266 0.000 1.080 366 D CB -0.745 39.986 40.800 -0.115 0.000 1.186 366 D HN 0.343 nan 8.370 nan 0.000 0.619 367 T N -3.435 110.958 114.554 -0.267 0.000 3.113 367 T HA -0.108 3.354 4.350 -1.480 0.000 0.263 367 T C 1.605 176.271 174.700 -0.058 0.000 1.143 367 T CA 0.977 62.966 62.100 -0.186 0.000 1.090 367 T CB -0.745 68.113 68.868 -0.017 0.000 0.922 367 T HN 0.419 nan 8.240 nan 0.000 0.521 368 S N 0.811 116.456 115.700 -0.092 0.000 2.489 368 S HA 0.072 3.654 4.470 -1.480 0.000 0.228 368 S C 0.617 175.298 174.600 0.135 0.000 0.995 368 S CA -0.467 57.745 58.200 0.019 0.000 0.934 368 S CB -1.199 61.998 63.200 -0.006 0.000 0.771 368 S HN 0.451 nan 8.310 nan 0.000 0.522 369 F N 1.984 121.983 119.950 0.081 0.000 2.773 369 F HA -0.132 3.507 4.527 -1.480 0.000 0.251 369 F C 0.291 176.110 175.800 0.031 0.000 1.020 369 F CA 0.478 58.547 58.000 0.115 0.000 0.924 369 F CB -2.117 37.041 39.000 0.263 0.000 0.919 369 F HN 0.299 nan 8.300 nan 0.000 0.846 370 D N 3.103 123.544 120.400 0.068 0.000 2.451 370 D HA 0.021 3.773 4.640 -1.480 0.000 0.254 370 D C -0.998 175.283 176.300 -0.032 0.000 1.204 370 D CA -1.541 52.472 54.000 0.021 0.000 0.896 370 D CB 0.975 41.772 40.800 -0.004 0.000 1.136 370 D HN 0.084 nan 8.370 nan 0.000 0.499 371 P HA -0.101 nan 4.420 nan 0.000 0.225 371 P C 1.054 178.278 177.300 -0.127 0.000 1.148 371 P CA 0.754 63.789 63.100 -0.109 0.000 0.779 371 P CB 0.253 31.920 31.700 -0.055 0.000 0.780 372 R N -0.482 119.977 120.500 -0.069 0.000 2.115 372 R HA -0.001 3.452 4.340 -1.480 0.000 0.230 372 R C 2.417 178.693 176.300 -0.041 0.000 1.111 372 R CA 0.950 57.025 56.100 -0.042 0.000 0.976 372 R CB -0.780 29.517 30.300 -0.005 0.000 0.870 372 R HN 0.265 nan 8.270 nan 0.000 0.445 373 L N 0.265 121.445 121.223 -0.072 0.000 2.044 373 L HA -0.118 3.334 4.340 -1.480 0.000 0.205 373 L C 2.560 179.299 176.870 -0.219 0.000 1.075 373 L CA 1.423 56.254 54.840 -0.014 0.000 0.747 373 L CB -0.569 41.513 42.059 0.039 0.000 0.903 373 L HN 0.229 nan 8.230 nan 0.000 0.435 374 S N -0.979 114.300 115.700 -0.702 0.000 2.383 374 S HA -0.160 3.422 4.470 -1.480 0.000 0.227 374 S C 1.544 175.940 174.600 -0.341 0.000 1.026 374 S CA 1.065 58.632 58.200 -1.055 0.000 0.981 374 S CB -0.444 61.665 63.200 -1.818 0.000 0.818 374 S HN 0.333 nan 8.310 nan 0.000 0.472 375 D N 2.596 122.859 120.400 -0.230 0.000 2.123 375 D HA 0.014 3.766 4.640 -1.480 0.000 0.196 375 D C 2.266 178.535 176.300 -0.051 0.000 0.992 375 D CA 1.530 55.470 54.000 -0.102 0.000 0.833 375 D CB -0.674 40.083 40.800 -0.071 0.000 0.954 375 D HN 0.534 nan 8.370 nan 0.000 0.455 376 A N 0.370 123.169 122.820 -0.035 0.000 1.873 376 A HA -0.152 3.281 4.320 -1.480 0.000 0.215 376 A C 2.135 179.611 177.584 -0.180 0.000 1.186 376 A CA 1.029 53.055 52.037 -0.019 0.000 0.616 376 A CB -1.038 18.048 19.000 0.143 0.000 0.823 376 A HN 0.257 nan 8.150 nan 0.000 0.442 377 F N 1.623 121.305 119.950 -0.447 0.000 2.095 377 F HA -0.246 3.394 4.527 -1.480 0.000 0.298 377 F C 2.013 177.750 175.800 -0.104 0.000 1.104 377 F CA 2.212 59.974 58.000 -0.397 0.000 1.232 377 F CB -0.279 38.727 39.000 0.010 0.000 0.987 377 F HN 0.206 nan 8.300 nan 0.000 0.475 378 N N 0.739 119.463 118.700 0.041 0.000 2.166 378 N HA -0.139 3.713 4.740 -1.480 0.000 0.186 378 N C 1.965 177.416 175.510 -0.098 0.000 1.019 378 N CA 1.442 54.484 53.050 -0.013 0.000 0.856 378 N CB -0.788 37.735 38.487 0.060 0.000 0.993 378 N HN 0.457 nan 8.380 nan 0.000 0.426 379 A N 1.454 124.233 122.820 -0.068 0.000 1.969 379 A HA -0.088 3.344 4.320 -1.480 0.000 0.218 379 A C 2.006 179.588 177.584 -0.003 0.000 1.169 379 A CA 1.006 53.029 52.037 -0.024 0.000 0.635 379 A CB -0.187 18.812 19.000 -0.000 0.000 0.810 379 A HN 0.161 nan 8.150 nan 0.000 0.445 380 E N 0.149 120.318 120.200 -0.052 0.000 2.077 380 E HA -0.158 3.304 4.350 -1.480 0.000 0.193 380 E C 1.975 178.629 176.600 0.090 0.000 0.989 380 E CA 1.013 57.464 56.400 0.086 0.000 0.800 380 E CB -0.363 29.346 29.700 0.015 0.000 0.746 380 E HN 0.557 nan 8.360 nan 0.000 0.452 381 I N 0.928 121.395 120.570 -0.171 0.000 2.202 381 I HA -0.180 3.102 4.170 -1.480 0.000 0.242 381 I C 2.597 178.662 176.117 -0.087 0.000 1.091 381 I CA 0.686 61.878 61.300 -0.179 0.000 1.368 381 I CB -1.248 36.545 38.000 -0.345 0.000 1.058 381 I HN -0.075 nan 8.210 nan 0.000 0.410 382 V N 0.917 120.794 119.914 -0.062 0.000 2.282 382 V HA -0.331 2.901 4.120 -1.480 0.000 0.249 382 V C 2.669 178.774 176.094 0.018 0.000 1.057 382 V CA 2.212 64.501 62.300 -0.018 0.000 1.032 382 V CB -1.026 30.792 31.823 -0.009 0.000 0.645 382 V HN 0.502 nan 8.190 nan 0.000 0.447 383 H N -0.458 118.588 119.070 -0.040 0.000 2.321 383 H HA -0.184 3.484 4.556 -1.480 0.000 0.300 383 H C 2.342 177.601 175.328 -0.114 0.000 1.087 383 H CA 2.477 58.492 56.048 -0.055 0.000 1.319 383 H CB -0.089 29.641 29.762 -0.053 0.000 1.379 383 H HN 0.399 nan 8.280 nan 0.000 0.501 384 M N -0.312 119.222 119.600 -0.109 0.000 2.073 384 M HA -0.233 3.359 4.480 -1.480 0.000 0.258 384 M C 2.264 178.489 176.300 -0.126 0.000 1.070 384 M CA 2.117 57.280 55.300 -0.228 0.000 1.103 384 M CB -0.480 32.033 32.600 -0.146 0.000 1.321 384 M HN 0.242 nan 8.290 nan 0.000 0.405 385 F N 1.281 121.047 119.950 -0.307 0.000 2.113 385 F HA -0.212 3.427 4.527 -1.480 0.000 0.297 385 F C 1.719 177.426 175.800 -0.155 0.000 1.103 385 F CA 2.094 59.866 58.000 -0.381 0.000 1.248 385 F CB -0.476 38.238 39.000 -0.477 0.000 0.999 385 F HN 0.238 nan 8.300 nan 0.000 0.475 386 D N 0.044 120.391 120.400 -0.088 0.000 2.144 386 D HA -0.176 3.576 4.640 -1.480 0.000 0.200 386 D C 1.813 178.024 176.300 -0.149 0.000 0.978 386 D CA 1.531 55.449 54.000 -0.135 0.000 0.833 386 D CB -0.606 40.157 40.800 -0.062 0.000 0.961 386 D HN 0.403 nan 8.370 nan 0.000 0.470 387 D N -0.489 119.814 120.400 -0.162 0.000 2.117 387 D HA -0.125 3.627 4.640 -1.480 0.000 0.197 387 D C 1.774 178.205 176.300 0.217 0.000 0.987 387 D CA 0.960 54.947 54.000 -0.023 0.000 0.829 387 D CB -0.140 40.558 40.800 -0.169 0.000 0.961 387 D HN 0.134 nan 8.370 nan 0.000 0.460 388 C N 0.258 119.691 119.300 0.222 0.000 2.440 388 C HA 0.041 3.613 4.460 -1.480 0.000 0.278 388 C C 2.599 177.638 174.990 0.081 0.000 1.295 388 C CA 0.464 59.727 59.018 0.408 0.000 1.738 388 C CB -1.050 27.000 27.740 0.516 0.000 1.987 388 C HN 0.393 nan 8.230 nan 0.000 0.492 389 R N 1.275 121.644 120.500 -0.218 0.000 2.083 389 R HA -0.161 3.291 4.340 -1.480 0.000 0.237 389 R C 1.532 177.813 176.300 -0.031 0.000 1.137 389 R CA 2.234 58.182 56.100 -0.253 0.000 0.951 389 R CB -0.476 29.563 30.300 -0.435 0.000 0.851 389 R HN 0.425 nan 8.270 nan 0.000 0.434 390 D N -0.114 120.308 120.400 0.038 0.000 2.144 390 D HA -0.155 3.597 4.640 -1.480 0.000 0.200 390 D C 1.555 177.938 176.300 0.138 0.000 0.978 390 D CA 0.961 55.059 54.000 0.163 0.000 0.833 390 D CB -0.368 40.556 40.800 0.207 0.000 0.961 390 D HN 0.207 nan 8.370 nan 0.000 0.470 391 F N 1.344 121.222 119.950 -0.120 0.000 2.102 391 F HA -0.189 3.454 4.527 -1.473 0.000 0.298 391 F C 2.180 177.769 175.800 -0.351 0.000 1.105 391 F CA 0.957 58.694 58.000 -0.438 0.000 1.239 391 F CB -0.391 37.907 39.000 -1.172 0.000 0.991 391 F HN -0.216 nan 8.300 nan 0.000 0.474 392 V N 0.571 120.274 119.914 -0.351 0.000 2.332 392 V HA -0.348 2.884 4.120 -1.480 0.000 0.248 392 V C 2.477 178.429 176.094 -0.236 0.000 1.055 392 V CA 2.345 64.341 62.300 -0.506 0.000 1.038 392 V CB -0.844 30.837 31.823 -0.235 0.000 0.651 392 V HN 0.474 nan 8.190 nan 0.000 0.450 393 Q N -0.265 119.532 119.800 -0.005 0.000 2.124 393 Q HA -0.201 3.252 4.340 -1.480 0.000 0.202 393 Q C 2.191 178.077 176.000 -0.190 0.000 0.977 393 Q CA 1.726 57.629 55.803 0.167 0.000 0.850 393 Q CB -0.242 28.692 28.738 0.326 0.000 0.901 393 Q HN 0.656 nan 8.270 nan 0.000 0.429 394 A N -0.143 122.407 122.820 -0.450 0.000 2.125 394 A HA -0.190 3.242 4.320 -1.480 0.000 0.219 394 A C 1.267 178.414 177.584 -0.728 0.000 1.156 394 A CA 1.420 52.849 52.037 -1.014 0.000 0.671 394 A CB -0.618 18.175 19.000 -0.346 0.000 0.794 394 A HN 0.474 nan 8.150 nan 0.000 0.459 395 H N -2.350 116.272 119.070 -0.746 0.000 2.423 395 H HA -0.043 3.624 4.556 -1.481 0.000 0.297 395 H C 1.512 176.678 175.328 -0.270 0.000 1.075 395 H CA 1.759 57.387 56.048 -0.699 0.000 1.342 395 H CB -0.324 28.819 29.762 -1.031 0.000 1.395 395 H HN 0.641 nan 8.280 nan 0.000 0.530 396 Y N -0.248 120.074 120.300 0.037 0.000 2.231 396 Y HA -0.063 3.599 4.550 -1.480 0.000 0.294 396 Y C 1.913 177.888 175.900 0.125 0.000 1.120 396 Y CA 0.824 59.068 58.100 0.240 0.000 1.141 396 Y CB -0.467 38.104 38.460 0.184 0.000 1.022 396 Y HN 0.243 nan 8.280 nan 0.000 0.523 397 F N -1.023 119.080 119.950 0.256 0.000 2.748 397 F HA 0.114 3.753 4.527 -1.480 0.000 0.299 397 F C 1.802 177.620 175.800 0.029 0.000 1.154 397 F CA 0.878 58.938 58.000 0.100 0.000 1.446 397 F CB -1.644 37.388 39.000 0.054 0.000 1.112 397 F HN -0.055 nan 8.300 nan 0.000 0.584 398 T N -3.656 110.899 114.554 0.001 0.000 3.057 398 T HA 0.058 3.520 4.350 -1.480 0.000 0.254 398 T C 1.043 175.733 174.700 -0.016 0.000 1.094 398 T CA 0.498 62.587 62.100 -0.019 0.000 1.088 398 T CB -0.844 67.910 68.868 -0.190 0.000 0.934 398 T HN 0.268 nan 8.240 nan 0.000 0.497 399 T N 2.417 116.994 114.554 0.040 0.000 2.903 399 T HA 0.216 3.679 4.350 -1.480 0.000 0.314 399 T C 1.144 175.839 174.700 -0.008 0.000 1.078 399 T CA 0.225 62.337 62.100 0.020 0.000 1.114 399 T CB 0.547 69.436 68.868 0.035 0.000 0.987 399 T HN 0.421 nan 8.240 nan 0.000 0.548 400 S N 3.066 118.737 115.700 -0.048 0.000 2.554 400 S HA 0.295 3.877 4.470 -1.480 0.000 0.226 400 S C 0.635 175.201 174.600 -0.058 0.000 0.980 400 S CA -0.589 57.588 58.200 -0.039 0.000 0.939 400 S CB -0.011 63.170 63.200 -0.032 0.000 0.832 400 S HN 0.681 nan 8.310 nan 0.000 0.486 401 R N 2.438 122.857 120.500 -0.135 0.000 2.537 401 R HA 0.063 3.515 4.340 -1.480 0.000 0.281 401 R C -0.106 176.197 176.300 0.005 0.000 0.988 401 R CA 0.944 56.934 56.100 -0.184 0.000 1.077 401 R CB 0.123 30.064 30.300 -0.599 0.000 0.932 401 R HN 0.515 nan 8.270 nan 0.000 0.409 402 D N 0.297 120.723 120.400 0.044 0.000 2.562 402 D HA -0.070 3.682 4.640 -1.480 0.000 0.246 402 D C 0.262 176.646 176.300 0.140 0.000 1.347 402 D CA -0.170 53.901 54.000 0.118 0.000 0.800 402 D CB 0.120 40.977 40.800 0.095 0.000 1.111 402 D HN 0.542 nan 8.370 nan 0.000 0.508 403 D N 0.635 121.118 120.400 0.139 0.000 2.317 403 D HA -0.061 3.691 4.640 -1.480 0.000 0.211 403 D C 0.553 176.968 176.300 0.190 0.000 0.966 403 D CA 0.673 54.752 54.000 0.133 0.000 0.876 403 D CB -0.085 40.765 40.800 0.085 0.000 0.927 403 D HN 0.304 nan 8.370 nan 0.000 0.519 404 T N -4.016 110.708 114.554 0.283 0.000 2.906 404 T HA 0.416 3.878 4.350 -1.480 0.000 0.295 404 T C -2.451 172.383 174.700 0.223 0.000 1.075 404 T CA -1.749 60.508 62.100 0.261 0.000 1.005 404 T CB 2.548 71.600 68.868 0.307 0.000 1.136 404 T HN -0.422 nan 8.240 nan 0.000 0.498 405 P HA -0.029 nan 4.420 nan 0.000 0.217 405 P C 1.157 178.444 177.300 -0.023 0.000 1.148 405 P CA 0.669 63.916 63.100 0.246 0.000 0.828 405 P CB -0.105 31.868 31.700 0.455 0.000 0.783 406 F N -1.279 118.401 119.950 -0.449 0.000 2.102 406 F HA -0.146 3.493 4.527 -1.480 0.000 0.298 406 F C 1.865 177.219 175.800 -0.743 0.000 1.105 406 F CA 1.419 58.718 58.000 -1.169 0.000 1.239 406 F CB -0.927 37.499 39.000 -0.957 0.000 0.991 406 F HN -0.123 nan 8.300 nan 0.000 0.474 407 W N 0.483 121.695 121.300 -0.147 0.000 2.388 407 W HA -0.095 3.676 4.660 -1.481 0.000 0.294 407 W C 2.325 178.736 176.519 -0.180 0.000 1.212 407 W CA 0.909 58.151 57.345 -0.172 0.000 1.271 407 W CB -0.631 28.826 29.460 -0.005 0.000 1.126 407 W HN 0.007 nan 8.180 nan 0.000 0.535 408 L N 0.020 121.297 121.223 0.091 0.000 2.046 408 L HA -0.234 3.218 4.340 -1.480 0.000 0.208 408 L C 2.660 179.550 176.870 0.033 0.000 1.077 408 L CA 1.373 56.272 54.840 0.098 0.000 0.747 408 L CB -1.154 41.020 42.059 0.191 0.000 0.896 408 L HN 0.021 nan 8.230 nan 0.000 0.432 409 A N -0.116 122.653 122.820 -0.084 0.000 1.933 409 A HA -0.200 3.232 4.320 -1.480 0.000 0.218 409 A C 2.059 179.545 177.584 -0.163 0.000 1.175 409 A CA 1.672 53.661 52.037 -0.079 0.000 0.628 409 A CB -0.529 18.421 19.000 -0.083 0.000 0.814 409 A HN 0.449 nan 8.150 nan 0.000 0.444 410 N N -0.215 118.294 118.700 -0.319 0.000 2.166 410 N HA -0.120 3.732 4.740 -1.480 0.000 0.186 410 N C 1.843 177.346 175.510 -0.011 0.000 1.019 410 N CA 1.163 54.096 53.050 -0.196 0.000 0.856 410 N CB -0.320 38.030 38.487 -0.228 0.000 0.993 410 N HN 0.516 nan 8.380 nan 0.000 0.426 411 R N -0.344 120.099 120.500 -0.097 0.000 2.115 411 R HA -0.036 3.416 4.340 -1.480 0.000 0.226 411 R C 0.986 177.073 176.300 -0.355 0.000 1.100 411 R CA 1.119 57.066 56.100 -0.255 0.000 0.980 411 R CB -0.078 29.920 30.300 -0.503 0.000 0.875 411 R HN 0.517 nan 8.270 nan 0.000 0.445 412 H N -1.801 117.291 119.070 0.036 0.000 3.091 412 H HA 0.145 3.814 4.556 -1.479 0.000 0.249 412 H C 0.427 175.750 175.328 -0.009 0.000 0.985 412 H CA -0.031 56.023 56.048 0.011 0.000 1.177 412 H CB 0.792 30.563 29.762 0.016 0.000 1.456 412 H HN 0.017 nan 8.280 nan 0.000 0.467 413 D N 0.426 120.876 120.400 0.083 0.000 2.433 413 D HA 0.129 3.881 4.640 -1.480 0.000 0.211 413 D C 0.048 176.346 176.300 -0.003 0.000 1.114 413 D CA 0.056 54.082 54.000 0.044 0.000 0.837 413 D CB 0.871 41.708 40.800 0.061 0.000 0.984 413 D HN 0.238 nan 8.370 nan 0.000 0.505 414 L N 0.929 122.146 121.223 -0.011 0.000 2.436 414 L HA 0.283 3.736 4.340 -1.480 0.000 0.265 414 L C 0.974 177.787 176.870 -0.096 0.000 1.168 414 L CA -0.436 54.387 54.840 -0.028 0.000 0.815 414 L CB 0.887 42.980 42.059 0.055 0.000 1.109 414 L HN -0.231 nan 8.230 nan 0.000 0.462 415 R N 2.262 122.646 120.500 -0.194 0.000 2.234 415 R HA 0.445 3.897 4.340 -1.480 0.000 0.324 415 R C -1.411 174.717 176.300 -0.285 0.000 1.054 415 R CA -0.671 55.239 56.100 -0.316 0.000 0.912 415 R CB 0.631 30.607 30.300 -0.540 0.000 1.030 415 R HN 0.381 nan 8.270 nan 0.000 0.455 416 L N 3.510 124.640 121.223 -0.154 0.000 2.329 416 L HA 0.292 3.744 4.340 -1.480 0.000 0.279 416 L C 0.122 177.020 176.870 0.047 0.000 1.014 416 L CA -0.061 54.758 54.840 -0.035 0.000 0.814 416 L CB 1.867 43.796 42.059 -0.217 0.000 1.257 416 L HN 0.787 nan 8.230 nan 0.000 0.424 417 S N 0.496 116.316 115.700 0.200 0.000 2.584 417 S HA 0.090 3.672 4.470 -1.480 0.000 0.270 417 S C 0.654 175.309 174.600 0.092 0.000 1.346 417 S CA -0.496 57.816 58.200 0.185 0.000 1.018 417 S CB 0.628 63.959 63.200 0.218 0.000 0.899 417 S HN 0.612 nan 8.310 nan 0.000 0.542 418 D N 1.776 122.222 120.400 0.076 0.000 2.149 418 D HA -0.048 3.704 4.640 -1.480 0.000 0.198 418 D C 2.203 178.540 176.300 0.062 0.000 0.990 418 D CA 1.755 55.785 54.000 0.050 0.000 0.839 418 D CB -0.844 39.983 40.800 0.046 0.000 0.948 418 D HN 0.720 nan 8.370 nan 0.000 0.460 419 A N 0.610 123.481 122.820 0.085 0.000 1.877 419 A HA -0.170 3.262 4.320 -1.480 0.000 0.216 419 A C 2.214 179.865 177.584 0.112 0.000 1.186 419 A CA 1.024 53.118 52.037 0.095 0.000 0.620 419 A CB -0.623 18.438 19.000 0.101 0.000 0.822 419 A HN 0.208 nan 8.150 nan 0.000 0.443 420 I N -0.374 120.284 120.570 0.146 0.000 2.353 420 I HA -0.129 3.153 4.170 -1.480 0.000 0.248 420 I C 2.149 178.347 176.117 0.136 0.000 1.119 420 I CA 1.438 62.861 61.300 0.205 0.000 1.417 420 I CB -0.346 37.851 38.000 0.328 0.000 1.078 420 I HN 0.240 nan 8.210 nan 0.000 0.421 421 K N -0.054 120.375 120.400 0.049 0.000 2.063 421 K HA -0.253 3.179 4.320 -1.480 0.000 0.208 421 K C 2.139 178.748 176.600 0.014 0.000 1.048 421 K CA 1.894 58.172 56.287 -0.016 0.000 0.928 421 K CB -0.211 32.264 32.500 -0.043 0.000 0.713 421 K HN 0.413 nan 8.250 nan 0.000 0.442 422 E N 0.950 121.170 120.200 0.033 0.000 2.047 422 E HA -0.173 3.289 4.350 -1.480 0.000 0.191 422 E C 1.777 178.400 176.600 0.038 0.000 0.987 422 E CA 1.216 57.636 56.400 0.033 0.000 0.799 422 E CB 0.223 29.947 29.700 0.040 0.000 0.752 422 E HN 0.174 nan 8.360 nan 0.000 0.449 423 K N -0.008 120.417 120.400 0.043 0.000 2.063 423 K HA -0.148 3.284 4.320 -1.480 0.000 0.208 423 K C 2.127 178.758 176.600 0.052 0.000 1.048 423 K CA 1.418 57.708 56.287 0.005 0.000 0.928 423 K CB -0.083 32.367 32.500 -0.083 0.000 0.713 423 K HN 0.058 nan 8.250 nan 0.000 0.442 424 V N 1.760 121.721 119.914 0.078 0.000 2.358 424 V HA -0.283 2.949 4.120 -1.480 0.000 0.246 424 V C 2.582 178.708 176.094 0.054 0.000 1.047 424 V CA 1.949 64.276 62.300 0.045 0.000 1.035 424 V CB -0.555 31.273 31.823 0.008 0.000 0.658 424 V HN 0.430 nan 8.190 nan 0.000 0.452 425 Q N 0.351 120.169 119.800 0.031 0.000 2.061 425 Q HA -0.257 3.195 4.340 -1.480 0.000 0.204 425 Q C 2.420 178.442 176.000 0.036 0.000 0.984 425 Q CA 2.063 57.877 55.803 0.018 0.000 0.846 425 Q CB -0.187 28.555 28.738 0.008 0.000 0.902 425 Q HN 0.541 nan 8.270 nan 0.000 0.421 426 R N -0.739 119.795 120.500 0.058 0.000 2.081 426 R HA -0.174 3.278 4.340 -1.480 0.000 0.235 426 R C 2.343 178.706 176.300 0.105 0.000 1.131 426 R CA 1.521 57.663 56.100 0.069 0.000 0.960 426 R CB -0.602 29.741 30.300 0.070 0.000 0.856 426 R HN 0.430 nan 8.270 nan 0.000 0.436 427 Y N 2.168 122.474 120.300 0.010 0.000 2.097 427 Y HA -0.256 3.405 4.550 -1.482 0.000 0.282 427 Y C 1.958 177.840 175.900 -0.031 0.000 1.152 427 Y CA 1.670 59.780 58.100 0.018 0.000 1.136 427 Y CB -0.070 38.404 38.460 0.022 0.000 0.975 427 Y HN -0.142 nan 8.280 nan 0.000 0.498 428 K N -0.033 120.332 120.400 -0.058 0.000 2.152 428 K HA -0.140 3.292 4.320 -1.480 0.000 0.206 428 K C 2.183 178.692 176.600 -0.153 0.000 1.048 428 K CA 1.065 57.255 56.287 -0.160 0.000 0.933 428 K CB -0.370 32.098 32.500 -0.053 0.000 0.721 428 K HN 0.431 nan 8.250 nan 0.000 0.447 429 A N 0.247 123.018 122.820 -0.082 0.000 2.172 429 A HA 0.057 3.489 4.320 -1.480 0.000 0.216 429 A C 1.551 179.100 177.584 -0.059 0.000 1.154 429 A CA 1.262 53.267 52.037 -0.053 0.000 0.701 429 A CB -0.426 18.565 19.000 -0.015 0.000 0.789 429 A HN 0.458 nan 8.150 nan 0.000 0.465 430 G N -2.020 106.719 108.800 -0.102 0.000 2.159 430 G HA2 -0.178 2.894 3.960 -1.480 0.000 0.227 430 G HA3 -0.178 2.894 3.960 -1.480 0.000 0.227 430 G C 0.051 175.035 174.900 0.141 0.000 0.986 430 G CA 0.089 45.153 45.100 -0.060 0.000 0.651 430 G HN 0.407 nan 8.290 nan 0.000 0.523 431 L N 1.388 122.696 121.223 0.142 0.000 2.371 431 L HA 0.403 3.855 4.340 -1.480 0.000 0.272 431 L C -1.711 175.355 176.870 0.326 0.000 1.124 431 L CA -2.026 52.925 54.840 0.185 0.000 0.816 431 L CB 0.805 42.921 42.059 0.094 0.000 1.129 431 L HN -0.120 nan 8.230 nan 0.000 0.448 432 P HA 0.056 nan 4.420 nan 0.000 0.266 432 P C -0.327 177.060 177.300 0.145 0.000 1.195 432 P CA 0.160 63.296 63.100 0.060 0.000 0.768 432 P CB 0.523 32.096 31.700 -0.212 0.000 0.838 433 L N 1.346 122.696 121.223 0.212 0.000 2.682 433 L HA 0.262 3.714 4.340 -1.480 0.000 0.209 433 L C 0.844 177.773 176.870 0.098 0.000 1.195 433 L CA -0.596 54.317 54.840 0.121 0.000 0.869 433 L CB -0.322 41.776 42.059 0.065 0.000 1.599 433 L HN 0.250 nan 8.230 nan 0.000 0.518 434 T N 0.636 115.246 114.554 0.094 0.000 2.871 434 T HA 0.163 3.625 4.350 -1.480 0.000 0.296 434 T C 0.108 174.843 174.700 0.057 0.000 0.998 434 T CA -0.091 62.055 62.100 0.076 0.000 1.162 434 T CB -0.091 68.828 68.868 0.086 0.000 0.947 434 T HN 0.699 nan 8.240 nan 0.000 0.536 435 T N 0.095 114.658 114.554 0.014 0.000 2.912 435 T HA 0.647 4.109 4.350 -1.480 0.000 0.288 435 T C -0.123 174.516 174.700 -0.101 0.000 1.030 435 T CA -0.926 61.148 62.100 -0.044 0.000 1.020 435 T CB 2.021 70.848 68.868 -0.067 0.000 1.056 435 T HN 0.445 nan 8.240 nan 0.000 0.480 436 T N 0.153 114.577 114.554 -0.217 0.000 2.895 436 T HA 0.453 3.915 4.350 -1.480 0.000 0.283 436 T C 0.961 175.403 174.700 -0.430 0.000 1.014 436 T CA -0.624 61.191 62.100 -0.474 0.000 1.037 436 T CB 1.300 69.797 68.868 -0.617 0.000 1.006 436 T HN 0.624 nan 8.240 nan 0.000 0.468 437 S N 2.528 117.899 115.700 -0.548 0.000 2.524 437 S HA 0.316 3.898 4.470 -1.480 0.000 0.216 437 S C 0.240 174.825 174.600 -0.026 0.000 0.987 437 S CA -0.198 57.877 58.200 -0.209 0.000 0.909 437 S CB -0.150 63.008 63.200 -0.071 0.000 0.781 437 S HN 0.669 nan 8.310 nan 0.000 0.521 438 F N 2.686 122.577 119.950 -0.099 0.000 2.410 438 F HA 0.216 4.688 4.527 -0.091 0.000 0.334 438 F C 0.666 176.434 175.800 -0.054 0.000 1.134 438 F CA -1.418 56.537 58.000 -0.075 0.000 1.227 438 F CB 0.379 39.332 39.000 -0.078 0.000 1.194 438 F HN 0.039 nan 8.300 nan 0.000 0.571 439 D N 0.992 121.501 120.400 0.182 0.000 2.378 439 D HA -0.049 3.703 4.640 -1.480 0.000 0.238 439 D C 0.643 177.023 176.300 0.133 0.000 1.180 439 D CA -0.142 53.922 54.000 0.107 0.000 0.895 439 D CB 0.389 41.242 40.800 0.088 0.000 1.192 439 D HN 0.440 nan 8.370 nan 0.000 0.438 440 D N 0.229 120.691 120.400 0.102 0.000 2.149 440 D HA -0.147 3.605 4.640 -1.480 0.000 0.194 440 D C 1.868 178.323 176.300 0.257 0.000 1.001 440 D CA 1.271 55.357 54.000 0.143 0.000 0.849 440 D CB -0.203 40.731 40.800 0.223 0.000 0.939 440 D HN 0.218 nan 8.370 nan 0.000 0.449 441 S N -0.100 115.732 115.700 0.220 0.000 2.348 441 S HA -0.135 3.448 4.470 -1.480 0.000 0.221 441 S C 2.143 176.855 174.600 0.187 0.000 1.033 441 S CA 1.566 59.894 58.200 0.213 0.000 1.010 441 S CB -0.478 62.803 63.200 0.135 0.000 0.891 441 S HN 0.325 nan 8.310 nan 0.000 0.442 442 T N 0.870 115.507 114.554 0.138 0.000 2.746 442 T HA -0.123 3.339 4.350 -1.480 0.000 0.267 442 T C 1.561 176.335 174.700 0.123 0.000 1.039 442 T CA 1.479 63.616 62.100 0.061 0.000 1.142 442 T CB -0.458 68.400 68.868 -0.017 0.000 0.866 442 T HN 0.508 nan 8.240 nan 0.000 0.444 443 Y N 1.012 121.378 120.300 0.111 0.000 2.114 443 Y HA -0.189 3.454 4.550 -1.513 0.000 0.284 443 Y C 1.770 177.728 175.900 0.097 0.000 1.143 443 Y CA 1.149 59.330 58.100 0.134 0.000 1.135 443 Y CB -0.515 37.894 38.460 -0.084 0.000 0.980 443 Y HN 0.221 nan 8.280 nan 0.000 0.499 444 Y N 0.562 120.970 120.300 0.179 0.000 2.578 444 Y HA 0.016 3.689 4.550 -1.463 0.000 0.297 444 Y C 1.718 177.665 175.900 0.077 0.000 1.176 444 Y CA 0.907 59.052 58.100 0.074 0.000 1.315 444 Y CB -0.307 38.223 38.460 0.117 0.000 1.031 444 Y HN 0.308 nan 8.280 nan 0.000 0.524 445 E N -1.076 119.240 120.200 0.194 0.000 2.481 445 E HA 0.093 3.555 4.350 -1.480 0.000 0.198 445 E C -0.044 176.630 176.600 0.123 0.000 1.027 445 E CA 0.211 56.696 56.400 0.143 0.000 0.900 445 E CB 0.426 30.188 29.700 0.104 0.000 0.993 445 E HN 0.077 nan 8.360 nan 0.000 0.482 446 T N 0.836 115.460 114.554 0.117 0.000 3.253 446 T HA 0.136 3.598 4.350 -1.480 0.000 0.391 446 T C -0.033 174.791 174.700 0.207 0.000 1.527 446 T CA -0.436 61.738 62.100 0.124 0.000 1.268 446 T CB 0.081 68.967 68.868 0.029 0.000 1.126 446 T HN 0.034 nan 8.240 nan 0.000 0.620 447 F N 2.466 122.439 119.950 0.038 0.000 2.259 447 F HA 0.000 3.635 4.527 -1.487 0.000 0.298 447 F C 1.573 177.394 175.800 0.036 0.000 1.088 447 F CA 0.946 58.927 58.000 -0.032 0.000 1.358 447 F CB 0.094 38.941 39.000 -0.254 0.000 1.040 447 F HN 0.326 nan 8.300 nan 0.000 0.505 448 D N -0.951 119.474 120.400 0.042 0.000 2.178 448 D HA -0.241 3.511 4.640 -1.480 0.000 0.201 448 D C 1.949 178.279 176.300 0.050 0.000 0.980 448 D CA 1.313 55.330 54.000 0.027 0.000 0.842 448 D CB -0.585 40.307 40.800 0.154 0.000 0.948 448 D HN 0.408 nan 8.370 nan 0.000 0.472 449 Y N 1.558 121.875 120.300 0.028 0.000 2.109 449 Y HA -0.148 3.600 4.550 -1.336 0.000 0.285 449 Y C 2.377 178.295 175.900 0.029 0.000 1.131 449 Y CA 1.949 60.106 58.100 0.095 0.000 1.121 449 Y CB -0.165 38.436 38.460 0.236 0.000 0.987 449 Y HN -0.086 nan 8.280 nan 0.000 0.495 450 E N -0.551 119.630 120.200 -0.031 0.000 2.085 450 E HA -0.297 3.166 4.350 -1.480 0.000 0.194 450 E C 2.185 178.718 176.600 -0.112 0.000 0.994 450 E CA 1.490 57.778 56.400 -0.188 0.000 0.801 450 E CB -0.594 28.966 29.700 -0.233 0.000 0.743 450 E HN 0.510 nan 8.360 nan 0.000 0.453 451 F N 1.528 121.117 119.950 -0.602 0.000 2.120 451 F HA -0.223 3.412 4.527 -1.488 0.000 0.300 451 F C 1.980 177.642 175.800 -0.230 0.000 1.095 451 F CA 1.622 59.260 58.000 -0.604 0.000 1.249 451 F CB 0.130 38.541 39.000 -0.981 0.000 0.995 451 F HN -0.080 nan 8.300 nan 0.000 0.480 452 K N -0.517 119.774 120.400 -0.183 0.000 2.211 452 K HA 0.079 3.511 4.320 -1.480 0.000 0.201 452 K C 0.064 176.582 176.600 -0.137 0.000 1.052 452 K CA 0.463 56.644 56.287 -0.176 0.000 0.973 452 K CB -0.163 32.265 32.500 -0.119 0.000 0.766 452 K HN 0.285 nan 8.250 nan 0.000 0.466 453 N N 0.829 119.382 118.700 -0.244 0.000 3.040 453 N HA 0.056 3.908 4.740 -1.480 0.000 0.305 453 N C 0.123 175.619 175.510 -0.024 0.000 1.611 453 N CA -0.068 52.864 53.050 -0.197 0.000 1.049 453 N CB 0.319 38.467 38.487 -0.565 0.000 1.342 453 N HN -0.016 nan 8.380 nan 0.000 0.497 454 F N 0.326 120.121 119.950 -0.258 0.000 2.149 454 F HA 0.147 3.782 4.527 -1.485 0.000 0.294 454 F C 0.142 175.598 175.800 -0.574 0.000 1.095 454 F CA 0.503 58.214 58.000 -0.483 0.000 1.276 454 F CB 0.229 38.751 39.000 -0.797 0.000 1.023 454 F HN 0.137 nan 8.300 nan 0.000 0.480 455 W N 2.217 123.422 121.300 -0.158 0.000 2.314 455 W HA 0.521 4.297 4.660 -1.473 0.000 0.310 455 W C -0.723 175.748 176.519 -0.081 0.000 1.075 455 W CA -0.717 56.375 57.345 -0.421 0.000 1.253 455 W CB 0.698 29.708 29.460 -0.749 0.000 1.238 455 W HN -0.272 nan 8.180 nan 0.000 0.440 456 L N 1.696 123.000 121.223 0.134 0.000 2.376 456 L HA 0.315 3.767 4.340 -1.480 0.000 0.267 456 L C 1.666 178.708 176.870 0.288 0.000 1.035 456 L CA -0.811 54.122 54.840 0.155 0.000 0.800 456 L CB 0.717 42.758 42.059 -0.030 0.000 1.290 456 L HN 0.489 nan 8.230 nan 0.000 0.462 457 N N 0.833 119.680 118.700 0.245 0.000 2.069 457 N HA -0.205 3.647 4.740 -1.480 0.000 0.196 457 N C 1.559 177.290 175.510 0.367 0.000 1.024 457 N CA 2.210 55.458 53.050 0.330 0.000 0.869 457 N CB -0.142 38.495 38.487 0.251 0.000 1.035 457 N HN 0.796 nan 8.380 nan 0.000 0.434 458 G N -1.073 107.871 108.800 0.240 0.000 2.408 458 G HA2 -0.234 2.838 3.960 -1.480 0.000 0.217 458 G HA3 -0.234 2.838 3.960 -1.480 0.000 0.217 458 G C 1.408 176.471 174.900 0.272 0.000 1.150 458 G CA 0.926 46.191 45.100 0.276 0.000 0.776 458 G HN 0.457 nan 8.290 nan 0.000 0.542 459 N N -0.248 118.565 118.700 0.189 0.000 2.058 459 N HA -0.118 3.734 4.740 -1.480 0.000 0.191 459 N C 1.919 177.292 175.510 -0.228 0.000 1.037 459 N CA 1.425 54.501 53.050 0.044 0.000 0.848 459 N CB -0.366 38.119 38.487 -0.003 0.000 1.021 459 N HN 0.400 nan 8.380 nan 0.000 0.422 460 Y N -0.345 119.876 120.300 -0.132 0.000 2.181 460 Y HA -0.200 3.460 4.550 -1.484 0.000 0.288 460 Y C 2.005 177.479 175.900 -0.710 0.000 1.146 460 Y CA 1.225 58.990 58.100 -0.559 0.000 1.164 460 Y CB -0.571 37.589 38.460 -0.501 0.000 0.982 460 Y HN 0.139 nan 8.280 nan 0.000 0.515 461 Y N -1.184 119.054 120.300 -0.103 0.000 2.165 461 Y HA -0.330 3.332 4.550 -1.480 0.000 0.286 461 Y C 2.686 178.474 175.900 -0.188 0.000 1.155 461 Y CA 1.503 59.588 58.100 -0.024 0.000 1.164 461 Y CB -0.730 37.817 38.460 0.145 0.000 0.978 461 Y HN 0.142 nan 8.280 nan 0.000 0.513 462 C N -0.503 118.776 119.300 -0.034 0.000 2.413 462 C HA -0.218 3.354 4.460 -1.480 0.000 0.276 462 C C 2.594 177.304 174.990 -0.466 0.000 1.248 462 C CA 0.677 59.603 59.018 -0.153 0.000 1.742 462 C CB -1.237 26.466 27.740 -0.062 0.000 2.017 462 C HN 0.479 nan 8.230 nan 0.000 0.481 463 I N 0.056 120.194 120.570 -0.720 0.000 2.193 463 I HA -0.063 3.219 4.170 -1.480 0.000 0.240 463 I C 2.300 177.906 176.117 -0.851 0.000 1.084 463 I CA 1.780 62.460 61.300 -1.032 0.000 1.365 463 I CB -1.708 35.358 38.000 -1.557 0.000 1.064 463 I HN 0.170 nan 8.210 nan 0.000 0.410 464 F N 1.607 121.122 119.950 -0.724 0.000 2.113 464 F HA -0.069 3.572 4.527 -1.478 0.000 0.297 464 F C 2.710 178.230 175.800 -0.467 0.000 1.103 464 F CA 0.928 58.547 58.000 -0.636 0.000 1.248 464 F CB -1.654 36.822 39.000 -0.874 0.000 0.999 464 F HN 0.032 nan 8.300 nan 0.000 0.475 465 A N 0.395 123.103 122.820 -0.186 0.000 1.902 465 A HA -0.045 3.387 4.320 -1.480 0.000 0.217 465 A C 2.617 179.967 177.584 -0.389 0.000 1.181 465 A CA 1.779 53.739 52.037 -0.127 0.000 0.623 465 A CB -1.582 17.413 19.000 -0.007 0.000 0.818 465 A HN 0.401 nan 8.150 nan 0.000 0.443 466 G N -0.268 108.026 108.800 -0.844 0.000 2.442 466 G HA2 -0.137 2.935 3.960 -1.480 0.000 0.219 466 G HA3 -0.137 2.935 3.960 -1.480 0.000 0.219 466 G C 1.338 175.495 174.900 -1.238 0.000 1.141 466 G CA 1.030 45.124 45.100 -1.676 0.000 0.763 466 G HN 0.462 nan 8.290 nan 0.000 0.554 467 L N 0.439 121.148 121.223 -0.857 0.000 2.591 467 L HA 0.282 3.734 4.340 -1.480 0.000 0.228 467 L C 1.889 178.639 176.870 -0.201 0.000 1.133 467 L CA 0.339 54.954 54.840 -0.376 0.000 0.880 467 L CB -0.015 41.872 42.059 -0.287 0.000 1.033 467 L HN 0.348 nan 8.230 nan 0.000 0.450 468 G N 0.743 109.430 108.800 -0.189 0.000 2.147 468 G HA2 -0.318 2.754 3.960 -1.480 0.000 0.244 468 G HA3 -0.318 2.754 3.960 -1.480 0.000 0.244 468 G C 0.192 175.065 174.900 -0.044 0.000 1.005 468 G CA 0.146 45.200 45.100 -0.077 0.000 0.713 468 G HN 0.295 nan 8.290 nan 0.000 0.515 469 M N 1.026 120.594 119.600 -0.054 0.000 2.055 469 M HA 0.644 4.237 4.480 -1.480 0.000 0.346 469 M C -0.427 175.928 176.300 0.092 0.000 1.074 469 M CA -0.506 54.778 55.300 -0.026 0.000 1.009 469 M CB 0.387 32.917 32.600 -0.117 0.000 1.423 469 M HN 0.142 nan 8.290 nan 0.000 0.410 470 L N 5.734 127.001 121.223 0.074 0.000 2.322 470 L HA 0.670 4.122 4.340 -1.480 0.000 0.269 470 L C -2.153 174.648 176.870 -0.114 0.000 1.012 470 L CA -2.081 52.798 54.840 0.065 0.000 0.815 470 L CB 1.729 43.840 42.059 0.087 0.000 1.295 470 L HN 0.493 nan 8.230 nan 0.000 0.438 471 P HA 0.022 nan 4.420 nan 0.000 0.270 471 P C -0.299 176.882 177.300 -0.197 0.000 1.227 471 P CA -0.220 62.630 63.100 -0.416 0.000 0.788 471 P CB 0.556 31.953 31.700 -0.506 0.000 0.926 472 D N 0.234 120.539 120.400 -0.158 0.000 2.178 472 D HA -0.090 3.662 4.640 -1.480 0.000 0.201 472 D C 0.857 177.101 176.300 -0.094 0.000 0.980 472 D CA 1.516 55.455 54.000 -0.101 0.000 0.842 472 D CB 0.113 40.865 40.800 -0.080 0.000 0.948 472 D HN 0.487 nan 8.370 nan 0.000 0.472 473 R N -1.451 118.986 120.500 -0.105 0.000 2.712 473 R HA 0.415 3.867 4.340 -1.480 0.000 0.272 473 R C -0.674 175.569 176.300 -0.096 0.000 1.032 473 R CA -0.784 55.261 56.100 -0.091 0.000 0.874 473 R CB 0.809 31.069 30.300 -0.068 0.000 1.256 473 R HN -0.062 nan 8.270 nan 0.000 0.468 474 S N 0.946 116.593 115.700 -0.089 0.000 2.608 474 S HA 0.272 3.854 4.470 -1.480 0.000 0.261 474 S C 0.601 175.177 174.600 -0.041 0.000 1.314 474 S CA -0.858 57.296 58.200 -0.078 0.000 0.992 474 S CB 0.386 63.532 63.200 -0.089 0.000 0.935 474 S HN 0.442 nan 8.310 nan 0.000 0.564 475 L N 1.992 123.209 121.223 -0.010 0.000 2.513 475 L HA 0.155 3.607 4.340 -1.480 0.000 0.272 475 L C -1.341 175.524 176.870 -0.010 0.000 1.187 475 L CA -1.412 53.432 54.840 0.008 0.000 0.895 475 L CB 0.242 42.307 42.059 0.010 0.000 1.147 475 L HN 0.582 nan 8.230 nan 0.000 0.483 476 P HA -0.225 nan 4.420 nan 0.000 0.217 476 P C 1.542 178.892 177.300 0.084 0.000 1.148 476 P CA 0.787 63.904 63.100 0.027 0.000 0.828 476 P CB 0.196 31.923 31.700 0.046 0.000 0.783 477 L N -0.712 120.564 121.223 0.088 0.000 2.081 477 L HA -0.172 3.280 4.340 -1.480 0.000 0.212 477 L C 2.022 178.961 176.870 0.116 0.000 1.080 477 L CA 1.786 56.708 54.840 0.135 0.000 0.754 477 L CB -1.256 40.828 42.059 0.042 0.000 0.893 477 L HN -0.085 nan 8.230 nan 0.000 0.433 478 L N -0.916 120.316 121.223 0.015 0.000 2.265 478 L HA -0.169 3.283 4.340 -1.480 0.000 0.215 478 L C 2.406 179.267 176.870 -0.015 0.000 1.117 478 L CA 0.477 55.311 54.840 -0.010 0.000 0.782 478 L CB -0.707 41.303 42.059 -0.082 0.000 0.914 478 L HN 0.378 nan 8.230 nan 0.000 0.441 479 Q N -0.577 119.176 119.800 -0.078 0.000 2.364 479 Q HA -0.153 3.299 4.340 -1.480 0.000 0.207 479 Q C 1.416 177.261 176.000 -0.259 0.000 0.970 479 Q CA 1.327 57.014 55.803 -0.194 0.000 0.888 479 Q CB -0.223 28.339 28.738 -0.294 0.000 0.951 479 Q HN 0.655 nan 8.270 nan 0.000 0.469 480 H N -0.942 118.128 119.070 -0.001 0.000 2.551 480 H HA 0.249 3.917 4.556 -1.480 0.000 0.271 480 H C 0.145 175.480 175.328 0.012 0.000 0.984 480 H CA 0.095 56.145 56.048 0.003 0.000 1.164 480 H CB 0.627 30.389 29.762 -0.000 0.000 1.437 480 H HN -0.070 nan 8.280 nan 0.000 0.550 481 R N 1.269 121.832 120.500 0.105 0.000 2.681 481 R HA 0.124 3.576 4.340 -1.480 0.000 0.277 481 R C -2.168 174.181 176.300 0.081 0.000 1.563 481 R CA -1.171 54.984 56.100 0.093 0.000 1.673 481 R CB 1.011 31.373 30.300 0.104 0.000 1.258 481 R HN 0.206 nan 8.270 nan 0.000 0.650 482 P HA -0.176 nan 4.420 nan 0.000 0.217 482 P C 0.613 177.938 177.300 0.042 0.000 1.150 482 P CA 1.232 64.358 63.100 0.043 0.000 0.832 482 P CB 0.463 32.176 31.700 0.021 0.000 0.787 483 E N 0.089 120.310 120.200 0.035 0.000 2.118 483 E HA -0.114 3.348 4.350 -1.480 0.000 0.195 483 E C 2.220 178.830 176.600 0.017 0.000 0.992 483 E CA 1.354 57.766 56.400 0.020 0.000 0.804 483 E CB -0.334 29.375 29.700 0.015 0.000 0.741 483 E HN 0.255 nan 8.360 nan 0.000 0.458 484 S N 0.689 116.422 115.700 0.055 0.000 2.383 484 S HA -0.106 3.476 4.470 -1.480 0.000 0.227 484 S C 1.994 176.616 174.600 0.037 0.000 1.026 484 S CA 0.686 58.926 58.200 0.067 0.000 0.981 484 S CB -0.110 63.204 63.200 0.190 0.000 0.818 484 S HN 0.200 nan 8.310 nan 0.000 0.472 485 I N 1.518 122.173 120.570 0.142 0.000 2.286 485 I HA -0.147 3.135 4.170 -1.480 0.000 0.248 485 I C 2.485 178.596 176.117 -0.010 0.000 1.115 485 I CA 0.990 62.377 61.300 0.145 0.000 1.392 485 I CB -0.231 37.868 38.000 0.165 0.000 1.065 485 I HN 0.154 nan 8.210 nan 0.000 0.418 486 E N 0.808 121.000 120.200 -0.013 0.000 2.077 486 E HA -0.255 3.207 4.350 -1.480 0.000 0.193 486 E C 2.041 178.593 176.600 -0.080 0.000 0.989 486 E CA 1.096 57.476 56.400 -0.032 0.000 0.800 486 E CB -0.312 29.379 29.700 -0.016 0.000 0.746 486 E HN 0.418 nan 8.360 nan 0.000 0.452 487 K N 0.663 120.994 120.400 -0.116 0.000 2.063 487 K HA -0.114 3.318 4.320 -1.480 0.000 0.208 487 K C 2.043 178.480 176.600 -0.272 0.000 1.048 487 K CA 1.330 57.520 56.287 -0.161 0.000 0.928 487 K CB -0.083 32.327 32.500 -0.151 0.000 0.713 487 K HN 0.074 nan 8.250 nan 0.000 0.442 488 A N 1.328 123.887 122.820 -0.435 0.000 1.933 488 A HA -0.155 3.277 4.320 -1.480 0.000 0.218 488 A C 1.853 179.216 177.584 -0.370 0.000 1.175 488 A CA 1.492 53.134 52.037 -0.659 0.000 0.628 488 A CB -0.420 17.885 19.000 -1.158 0.000 0.814 488 A HN 0.344 nan 8.150 nan 0.000 0.444 489 E N 0.096 120.249 120.200 -0.078 0.000 2.118 489 E HA -0.182 3.280 4.350 -1.480 0.000 0.195 489 E C 2.276 178.895 176.600 0.032 0.000 0.992 489 E CA 1.308 57.771 56.400 0.104 0.000 0.804 489 E CB -0.591 29.143 29.700 0.057 0.000 0.741 489 E HN 0.603 nan 8.360 nan 0.000 0.458 490 A N 0.757 123.541 122.820 -0.061 0.000 1.930 490 A HA -0.118 3.314 4.320 -1.480 0.000 0.217 490 A C 2.267 179.799 177.584 -0.087 0.000 1.175 490 A CA 1.301 53.306 52.037 -0.055 0.000 0.627 490 A CB -0.418 18.541 19.000 -0.068 0.000 0.815 490 A HN 0.160 nan 8.150 nan 0.000 0.443 491 M N -1.662 117.817 119.600 -0.202 0.000 2.117 491 M HA -0.087 3.505 4.480 -1.480 0.000 0.262 491 M C 1.915 178.086 176.300 -0.214 0.000 1.065 491 M CA 1.476 56.615 55.300 -0.269 0.000 1.114 491 M CB -0.558 31.777 32.600 -0.443 0.000 1.361 491 M HN 0.429 nan 8.290 nan 0.000 0.408 492 F N 0.726 120.642 119.950 -0.057 0.000 2.161 492 F HA -0.159 3.483 4.527 -1.476 0.000 0.300 492 F C 2.711 178.522 175.800 0.017 0.000 1.089 492 F CA 1.390 59.386 58.000 -0.007 0.000 1.282 492 F CB -1.239 37.757 39.000 -0.007 0.000 1.010 492 F HN 0.125 nan 8.300 nan 0.000 0.485 493 A N -0.549 122.370 122.820 0.165 0.000 1.898 493 A HA -0.151 3.281 4.320 -1.480 0.000 0.216 493 A C 2.403 180.029 177.584 0.069 0.000 1.181 493 A CA 1.933 54.035 52.037 0.108 0.000 0.620 493 A CB -1.070 17.971 19.000 0.069 0.000 0.819 493 A HN 0.315 nan 8.150 nan 0.000 0.442 494 S N 0.000 115.718 115.700 0.029 0.000 2.368 494 S HA -0.128 3.454 4.470 -1.480 0.000 0.225 494 S C 1.796 176.414 174.600 0.029 0.000 1.030 494 S CA 1.511 59.718 58.200 0.012 0.000 0.999 494 S CB -0.502 62.683 63.200 -0.025 0.000 0.844 494 S HN 0.544 nan 8.310 nan 0.000 0.459 495 I N 1.158 121.754 120.570 0.044 0.000 2.226 495 I HA -0.203 3.079 4.170 -1.480 0.000 0.245 495 I C 2.737 178.911 176.117 0.095 0.000 1.100 495 I CA 1.213 62.553 61.300 0.066 0.000 1.374 495 I CB -0.266 37.790 38.000 0.094 0.000 1.057 495 I HN 0.215 nan 8.210 nan 0.000 0.413 496 R N 1.166 121.740 120.500 0.123 0.000 2.081 496 R HA -0.155 3.297 4.340 -1.480 0.000 0.235 496 R C 2.462 178.812 176.300 0.083 0.000 1.131 496 R CA 1.381 57.553 56.100 0.121 0.000 0.960 496 R CB -0.093 30.289 30.300 0.138 0.000 0.856 496 R HN 0.243 nan 8.270 nan 0.000 0.436 497 R N 0.143 120.682 120.500 0.065 0.000 2.083 497 R HA -0.176 3.276 4.340 -1.480 0.000 0.237 497 R C 2.355 178.677 176.300 0.037 0.000 1.137 497 R CA 1.886 58.013 56.100 0.045 0.000 0.951 497 R CB -0.337 29.983 30.300 0.033 0.000 0.851 497 R HN 0.429 nan 8.270 nan 0.000 0.434 498 E N 0.681 120.902 120.200 0.035 0.000 2.077 498 E HA -0.200 3.262 4.350 -1.480 0.000 0.193 498 E C 1.976 178.593 176.600 0.029 0.000 0.989 498 E CA 1.195 57.610 56.400 0.025 0.000 0.800 498 E CB -0.048 29.664 29.700 0.020 0.000 0.746 498 E HN 0.369 nan 8.360 nan 0.000 0.452 499 A N 1.051 123.899 122.820 0.047 0.000 1.908 499 A HA -0.259 3.174 4.320 -1.480 0.000 0.218 499 A C 2.065 179.676 177.584 0.044 0.000 1.181 499 A CA 1.963 54.031 52.037 0.051 0.000 0.627 499 A CB -0.658 18.393 19.000 0.086 0.000 0.818 499 A HN 0.370 nan 8.150 nan 0.000 0.445 500 E N 0.073 120.301 120.200 0.047 0.000 2.106 500 E HA -0.174 3.288 4.350 -1.480 0.000 0.192 500 E C 2.117 178.732 176.600 0.025 0.000 0.984 500 E CA 1.499 57.923 56.400 0.039 0.000 0.806 500 E CB -0.307 29.418 29.700 0.041 0.000 0.750 500 E HN 0.573 nan 8.360 nan 0.000 0.458 501 R N -0.105 120.406 120.500 0.019 0.000 2.081 501 R HA -0.065 3.387 4.340 -1.480 0.000 0.235 501 R C 2.370 178.669 176.300 -0.001 0.000 1.131 501 R CA 1.397 57.502 56.100 0.008 0.000 0.960 501 R CB -0.307 29.996 30.300 0.005 0.000 0.856 501 R HN 0.283 nan 8.270 nan 0.000 0.436 502 L N 0.299 121.520 121.223 -0.002 0.000 2.046 502 L HA -0.191 3.261 4.340 -1.480 0.000 0.208 502 L C 2.874 179.738 176.870 -0.011 0.000 1.077 502 L CA 1.501 56.331 54.840 -0.016 0.000 0.747 502 L CB -0.622 41.426 42.059 -0.018 0.000 0.896 502 L HN 0.295 nan 8.230 nan 0.000 0.432 503 R N 0.286 120.790 120.500 0.007 0.000 2.113 503 R HA -0.228 3.224 4.340 -1.480 0.000 0.244 503 R C 2.036 178.341 176.300 0.009 0.000 1.142 503 R CA 2.381 58.490 56.100 0.015 0.000 0.953 503 R CB -0.324 29.992 30.300 0.028 0.000 0.860 503 R HN 0.507 nan 8.270 nan 0.000 0.438 504 T N -3.526 111.032 114.554 0.006 0.000 3.069 504 T HA 0.225 3.687 4.350 -1.480 0.000 0.252 504 T C 1.250 175.947 174.700 -0.004 0.000 1.053 504 T CA 0.291 62.394 62.100 0.005 0.000 0.964 504 T CB 0.748 69.621 68.868 0.008 0.000 1.005 504 T HN 0.081 nan 8.240 nan 0.000 0.532 505 S N 0.442 116.132 115.700 -0.015 0.000 2.564 505 S HA 0.435 4.017 4.470 -1.480 0.000 0.231 505 S C 0.467 175.038 174.600 -0.048 0.000 1.067 505 S CA -0.432 57.752 58.200 -0.028 0.000 0.908 505 S CB 0.094 63.276 63.200 -0.031 0.000 0.809 505 S HN 0.405 nan 8.310 nan 0.000 0.491 506 L N 4.017 125.206 121.223 -0.057 0.000 2.397 506 L HA 0.318 3.770 4.340 -1.480 0.000 0.271 506 L C -2.170 174.663 176.870 -0.062 0.000 1.148 506 L CA -1.871 52.913 54.840 -0.092 0.000 0.825 506 L CB 0.041 42.038 42.059 -0.104 0.000 1.117 506 L HN 0.060 nan 8.230 nan 0.000 0.456 507 P HA 0.079 nan 4.420 nan 0.000 0.272 507 P C -0.388 176.917 177.300 0.008 0.000 1.230 507 P CA -0.502 62.589 63.100 -0.015 0.000 0.788 507 P CB 0.371 32.075 31.700 0.008 0.000 0.949 508 T N -1.450 113.140 114.554 0.061 0.000 2.855 508 T HA -0.023 3.439 4.350 -1.480 0.000 0.314 508 T C 1.294 176.071 174.700 0.128 0.000 1.077 508 T CA -0.089 62.068 62.100 0.095 0.000 1.095 508 T CB -0.028 68.925 68.868 0.141 0.000 0.987 508 T HN 0.341 nan 8.240 nan 0.000 0.546 509 N N 0.456 119.239 118.700 0.137 0.000 2.104 509 N HA -0.186 3.667 4.740 -1.480 0.000 0.190 509 N C 1.479 177.132 175.510 0.238 0.000 1.024 509 N CA 1.637 54.800 53.050 0.189 0.000 0.853 509 N CB -0.789 37.794 38.487 0.159 0.000 1.008 509 N HN 0.794 nan 8.380 nan 0.000 0.424 510 Y N 1.037 121.393 120.300 0.094 0.000 2.165 510 Y HA -0.170 3.492 4.550 -1.480 0.000 0.286 510 Y C 1.670 177.616 175.900 0.077 0.000 1.155 510 Y CA 1.971 60.115 58.100 0.073 0.000 1.164 510 Y CB -0.548 37.940 38.460 0.047 0.000 0.978 510 Y HN 0.088 nan 8.280 nan 0.000 0.513 511 D N -1.044 119.338 120.400 -0.030 0.000 2.117 511 D HA -0.199 3.553 4.640 -1.480 0.000 0.198 511 D C 1.929 178.204 176.300 -0.042 0.000 0.982 511 D CA 1.466 55.389 54.000 -0.127 0.000 0.828 511 D CB -0.745 40.069 40.800 0.024 0.000 0.967 511 D HN 0.458 nan 8.370 nan 0.000 0.464 512 Y N 1.377 121.644 120.300 -0.056 0.000 2.200 512 Y HA -0.096 3.566 4.550 -1.480 0.000 0.290 512 Y C 2.165 178.069 175.900 0.006 0.000 1.137 512 Y CA 1.075 59.162 58.100 -0.021 0.000 1.163 512 Y CB -0.442 38.013 38.460 -0.008 0.000 0.988 512 Y HN -0.089 nan 8.280 nan 0.000 0.518 513 L N -0.421 120.795 121.223 -0.012 0.000 2.017 513 L HA -0.252 3.200 4.340 -1.480 0.000 0.208 513 L C 2.686 179.431 176.870 -0.207 0.000 1.073 513 L CA 1.501 56.275 54.840 -0.109 0.000 0.745 513 L CB -0.520 41.533 42.059 -0.009 0.000 0.894 513 L HN 0.119 nan 8.230 nan 0.000 0.432 514 R N -0.164 120.180 120.500 -0.260 0.000 2.091 514 R HA -0.172 3.280 4.340 -1.480 0.000 0.238 514 R C 2.550 178.725 176.300 -0.207 0.000 1.136 514 R CA 1.819 57.755 56.100 -0.274 0.000 0.959 514 R CB -0.597 29.447 30.300 -0.427 0.000 0.856 514 R HN 0.476 nan 8.270 nan 0.000 0.437 515 S N 0.695 116.273 115.700 -0.203 0.000 2.447 515 S HA -0.063 3.520 4.470 -1.480 0.000 0.233 515 S C 2.036 176.515 174.600 -0.203 0.000 1.006 515 S CA 0.726 58.827 58.200 -0.166 0.000 0.957 515 S CB -0.222 62.910 63.200 -0.113 0.000 0.773 515 S HN 0.233 nan 8.310 nan 0.000 0.507 516 L N -0.248 120.804 121.223 -0.285 0.000 2.109 516 L HA 0.278 3.730 4.340 -1.480 0.000 0.207 516 L C 1.155 177.916 176.870 -0.182 0.000 1.086 516 L CA 0.640 55.320 54.840 -0.266 0.000 0.760 516 L CB -0.047 41.813 42.059 -0.332 0.000 0.910 516 L HN 0.293 nan 8.230 nan 0.000 0.437 517 R N -0.322 120.078 120.500 -0.166 0.000 6.121 517 R HA 0.016 3.468 4.340 -1.480 0.000 0.268 517 R C -0.933 175.300 176.300 -0.111 0.000 0.887 517 R CA -0.212 55.816 56.100 -0.121 0.000 1.615 517 R CB -0.071 30.168 30.300 -0.102 0.000 1.213 517 R HN -0.021 nan 8.270 nan 0.000 0.738 518 D N 0.000 120.341 120.400 -0.098 0.000 6.856 518 D HA 0.000 3.752 4.640 -1.480 0.000 0.175 518 D CA 0.000 53.953 54.000 -0.077 0.000 0.868 518 D CB 0.000 40.764 40.800 -0.059 0.000 0.688 518 D HN 0.000 nan 8.370 nan 0.000 0.683