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 2ar8_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 0.000 175.501 175.510 -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 2.386 122.777 120.400 -0.013 0.000 2.350 3 K HA 0.280 3.968 4.320 -1.054 0.000 0.279 3 K C -2.233 174.356 176.600 -0.018 0.000 1.027 3 K CA -0.789 55.493 56.287 -0.009 0.000 0.969 3 K CB 0.459 32.958 32.500 -0.002 0.000 0.954 3 K HN 0.214 nan 8.250 nan 0.000 0.474 4 P HA -0.008 nan 4.420 nan 0.000 0.272 4 P C -0.096 177.208 177.300 0.006 0.000 1.230 4 P CA -0.387 62.719 63.100 0.010 0.000 0.788 4 P CB 0.361 32.081 31.700 0.034 0.000 0.949 5 I N 2.207 122.788 120.570 0.018 0.000 2.662 5 I HA -0.035 3.503 4.170 -1.054 0.000 0.285 5 I C 1.580 177.737 176.117 0.067 0.000 1.161 5 I CA 0.853 62.170 61.300 0.029 0.000 1.415 5 I CB -0.571 37.453 38.000 0.040 0.000 1.385 5 I HN 0.479 nan 8.210 nan 0.000 0.552 6 K N 4.139 124.558 120.400 0.032 0.000 2.286 6 K HA 0.166 3.854 4.320 -1.054 0.000 0.203 6 K C 0.171 176.775 176.600 0.006 0.000 1.078 6 K CA 0.267 56.567 56.287 0.021 0.000 0.957 6 K CB 0.414 32.920 32.500 0.011 0.000 1.018 6 K HN 0.530 nan 8.250 nan 0.000 0.484 7 N N 1.196 119.886 118.700 -0.016 0.000 2.400 7 N HA 0.341 4.448 4.740 -1.054 0.000 0.288 7 N C -0.995 174.447 175.510 -0.112 0.000 1.024 7 N CA -0.170 52.846 53.050 -0.055 0.000 0.894 7 N CB 1.986 40.434 38.487 -0.065 0.000 1.173 7 N HN 0.015 nan 8.380 nan 0.000 0.487 8 I N 1.387 121.889 120.570 -0.113 0.000 2.466 8 I HA 0.337 3.874 4.170 -1.054 0.000 0.289 8 I C -0.553 175.453 176.117 -0.184 0.000 1.026 8 I CA -0.983 60.224 61.300 -0.154 0.000 1.078 8 I CB 2.314 40.291 38.000 -0.037 0.000 1.249 8 I HN -0.029 nan 8.210 nan 0.000 0.429 9 V N 7.152 126.887 119.914 -0.298 0.000 2.448 9 V HA 0.477 3.965 4.120 -1.054 0.000 0.295 9 V C -0.095 175.961 176.094 -0.063 0.000 1.025 9 V CA -0.438 61.765 62.300 -0.162 0.000 0.859 9 V CB 2.094 33.839 31.823 -0.130 0.000 0.988 9 V HN 0.463 nan 8.190 nan 0.000 0.431 10 I N 5.143 125.678 120.570 -0.059 0.000 2.354 10 I HA 0.419 3.956 4.170 -1.054 0.000 0.292 10 I C -0.439 175.639 176.117 -0.065 0.000 0.989 10 I CA -0.708 60.552 61.300 -0.067 0.000 1.188 10 I CB 1.959 39.877 38.000 -0.137 0.000 1.342 10 I HN 0.243 nan 8.210 nan 0.000 0.457 11 V N 5.772 125.670 119.914 -0.027 0.000 2.333 11 V HA 0.823 4.310 4.120 -1.054 0.000 0.274 11 V C 0.357 176.416 176.094 -0.060 0.000 1.028 11 V CA -0.256 62.027 62.300 -0.027 0.000 0.851 11 V CB 0.635 32.465 31.823 0.011 0.000 1.000 11 V HN 1.046 nan 8.190 nan 0.000 0.456 12 G N 3.468 112.212 108.800 -0.093 0.000 2.653 12 G HA2 0.328 3.655 3.960 -1.054 0.000 0.656 12 G HA3 0.328 3.655 3.960 -1.054 0.000 0.656 12 G C -0.022 174.765 174.900 -0.187 0.000 1.419 12 G CA -0.377 44.672 45.100 -0.085 0.000 0.862 12 G HN 1.071 nan 8.290 nan 0.000 0.639 13 G N 0.124 108.868 108.800 -0.093 0.000 4.144 13 G HA2 0.676 4.004 3.960 -1.054 0.000 0.297 13 G HA3 0.676 4.004 3.960 -1.054 0.000 0.297 13 G C 0.788 175.814 174.900 0.210 0.000 1.090 13 G CA 1.014 46.062 45.100 -0.087 0.000 0.870 13 G HN 1.276 nan 8.290 nan 0.000 0.532 14 G N -0.320 108.559 108.800 0.132 0.000 2.510 14 G HA2 0.357 3.685 3.960 -1.054 0.000 0.280 14 G HA3 0.357 3.685 3.960 -1.054 0.000 0.280 14 G C 1.196 176.247 174.900 0.252 0.000 1.386 14 G CA 0.469 45.699 45.100 0.216 0.000 1.047 14 G HN 0.046 nan 8.290 nan 0.000 0.527 15 T N 0.697 115.386 114.554 0.224 0.000 2.685 15 T HA -0.230 3.488 4.350 -1.054 0.000 0.268 15 T C 2.672 177.438 174.700 0.111 0.000 1.034 15 T CA 2.218 64.424 62.100 0.177 0.000 1.149 15 T CB -0.430 68.522 68.868 0.140 0.000 0.860 15 T HN 0.619 nan 8.240 nan 0.000 0.449 16 A N 1.398 124.266 122.820 0.079 0.000 1.873 16 A HA 0.209 3.897 4.320 -1.054 0.000 0.215 16 A C 2.704 180.294 177.584 0.010 0.000 1.186 16 A CA 1.735 53.791 52.037 0.032 0.000 0.616 16 A CB -1.422 17.601 19.000 0.038 0.000 0.823 16 A HN 0.509 nan 8.150 nan 0.000 0.442 17 G N -1.422 107.355 108.800 -0.039 0.000 2.446 17 G HA2 -0.273 3.054 3.960 -1.054 0.000 0.217 17 G HA3 -0.273 3.054 3.960 -1.054 0.000 0.217 17 G C 1.444 176.208 174.900 -0.227 0.000 1.168 17 G CA 0.982 45.966 45.100 -0.195 0.000 0.771 17 G HN 0.672 nan 8.290 nan 0.000 0.551 18 W N 0.260 121.612 121.300 0.088 0.000 2.467 18 W HA 0.197 4.224 4.660 -1.055 0.000 0.275 18 W C 2.914 179.519 176.519 0.143 0.000 1.239 18 W CA 0.143 57.558 57.345 0.116 0.000 1.266 18 W CB -0.073 29.456 29.460 0.116 0.000 1.112 18 W HN 0.102 nan 8.180 nan 0.000 0.576 19 M N -0.136 119.619 119.600 0.258 0.000 2.086 19 M HA -0.171 3.677 4.480 -1.054 0.000 0.261 19 M C 2.461 178.942 176.300 0.302 0.000 1.067 19 M CA 1.885 57.298 55.300 0.189 0.000 1.116 19 M CB -0.873 31.609 32.600 -0.197 0.000 1.348 19 M HN 0.064 nan 8.290 nan 0.000 0.407 20 A N 0.535 123.454 122.820 0.164 0.000 1.883 20 A HA -0.114 3.574 4.320 -1.054 0.000 0.217 20 A C 2.367 180.078 177.584 0.212 0.000 1.186 20 A CA 2.125 54.255 52.037 0.154 0.000 0.624 20 A CB -1.022 18.004 19.000 0.044 0.000 0.822 20 A HN 0.506 nan 8.150 nan 0.000 0.444 21 A N 0.233 123.160 122.820 0.179 0.000 1.877 21 A HA -0.120 3.567 4.320 -1.054 0.000 0.216 21 A C 2.568 180.358 177.584 0.344 0.000 1.186 21 A CA 2.667 54.831 52.037 0.211 0.000 0.620 21 A CB -1.066 18.044 19.000 0.184 0.000 0.822 21 A HN 1.013 nan 8.150 nan 0.000 0.443 22 S N -1.927 114.044 115.700 0.452 0.000 2.371 22 S HA -0.192 3.646 4.470 -1.054 0.000 0.224 22 S C 1.980 176.796 174.600 0.360 0.000 1.029 22 S CA 1.363 59.860 58.200 0.495 0.000 0.978 22 S CB -0.876 62.544 63.200 0.366 0.000 0.833 22 S HN 0.553 nan 8.310 nan 0.000 0.466 23 Y N 2.285 122.733 120.300 0.246 0.000 2.128 23 Y HA -0.005 3.911 4.550 -1.057 0.000 0.284 23 Y C 2.144 178.192 175.900 0.246 0.000 1.154 23 Y CA 1.616 59.863 58.100 0.244 0.000 1.149 23 Y CB -0.345 38.275 38.460 0.266 0.000 0.976 23 Y HN 0.204 nan 8.280 nan 0.000 0.505 24 L N -1.661 119.754 121.223 0.319 0.000 2.093 24 L HA -0.176 3.532 4.340 -1.054 0.000 0.208 24 L C 2.467 179.388 176.870 0.084 0.000 1.085 24 L CA 0.886 55.825 54.840 0.166 0.000 0.755 24 L CB -0.732 41.416 42.059 0.149 0.000 0.904 24 L HN 0.117 nan 8.230 nan 0.000 0.435 25 V N 0.182 120.179 119.914 0.139 0.000 2.407 25 V HA -0.290 3.198 4.120 -1.054 0.000 0.248 25 V C 2.834 178.954 176.094 0.044 0.000 1.055 25 V CA 1.842 64.195 62.300 0.089 0.000 1.049 25 V CB -0.203 31.692 31.823 0.121 0.000 0.662 25 V HN 0.430 nan 8.190 nan 0.000 0.455 26 R N 0.747 121.296 120.500 0.082 0.000 2.066 26 R HA 0.017 3.725 4.340 -1.054 0.000 0.232 26 R C 2.164 178.363 176.300 -0.168 0.000 1.131 26 R CA 2.126 58.180 56.100 -0.077 0.000 0.955 26 R CB -1.078 29.084 30.300 -0.230 0.000 0.851 26 R HN 0.476 nan 8.270 nan 0.000 0.432 27 A N 0.414 123.212 122.820 -0.037 0.000 1.898 27 A HA 0.016 3.704 4.320 -1.054 0.000 0.216 27 A C 1.451 178.969 177.584 -0.111 0.000 1.181 27 A CA 1.154 53.204 52.037 0.022 0.000 0.620 27 A CB -0.382 18.613 19.000 -0.010 0.000 0.819 27 A HN 0.313 nan 8.150 nan 0.000 0.442 28 L N 0.419 121.556 121.223 -0.142 0.000 3.035 28 L HA 0.057 3.764 4.340 -1.054 0.000 0.232 28 L C 1.142 177.946 176.870 -0.111 0.000 1.341 28 L CA -0.537 54.198 54.840 -0.175 0.000 1.177 28 L CB -0.163 41.773 42.059 -0.205 0.000 1.555 28 L HN 0.311 nan 8.230 nan 0.000 0.473 29 Q N 0.603 120.341 119.800 -0.104 0.000 2.266 29 Q HA -0.264 3.444 4.340 -1.054 0.000 0.222 29 Q C 0.594 176.550 176.000 -0.074 0.000 1.078 29 Q CA 1.877 57.625 55.803 -0.091 0.000 0.964 29 Q CB -0.213 28.472 28.738 -0.088 0.000 1.094 29 Q HN 0.612 nan 8.270 nan 0.000 0.465 30 Q N -0.721 119.039 119.800 -0.066 0.000 2.496 30 Q HA 0.352 4.060 4.340 -1.054 0.000 0.286 30 Q C -0.530 175.445 176.000 -0.042 0.000 1.103 30 Q CA -0.607 55.166 55.803 -0.050 0.000 0.813 30 Q CB 1.046 29.759 28.738 -0.042 0.000 1.444 30 Q HN 0.247 nan 8.270 nan 0.000 0.443 31 Q N -0.618 119.166 119.800 -0.028 0.000 2.434 31 Q HA -0.080 3.628 4.340 -1.054 0.000 0.366 31 Q C -1.005 174.990 176.000 -0.008 0.000 1.398 31 Q CA 0.775 56.570 55.803 -0.014 0.000 1.074 31 Q CB -1.798 26.937 28.738 -0.005 0.000 1.236 31 Q HN 0.599 nan 8.270 nan 0.000 0.329 32 A N 2.042 124.855 122.820 -0.012 0.000 2.485 32 A HA 0.570 4.257 4.320 -1.054 0.000 0.285 32 A C -1.201 176.380 177.584 -0.005 0.000 1.045 32 A CA -0.665 51.371 52.037 -0.001 0.000 0.792 32 A CB 1.436 20.430 19.000 -0.010 0.000 1.307 32 A HN 0.313 nan 8.150 nan 0.000 0.406 33 N N 1.922 120.620 118.700 -0.003 0.000 2.444 33 N HA 0.652 4.760 4.740 -1.054 0.000 0.262 33 N C -1.074 174.430 175.510 -0.010 0.000 0.974 33 N CA -0.153 52.893 53.050 -0.008 0.000 0.933 33 N CB 0.495 38.976 38.487 -0.011 0.000 1.137 33 N HN 0.555 nan 8.380 nan 0.000 0.498 34 I N 2.168 122.738 120.570 -0.001 0.000 2.378 34 I HA 0.345 3.883 4.170 -1.054 0.000 0.291 34 I C -0.303 175.813 176.117 -0.002 0.000 0.992 34 I CA -0.548 60.751 61.300 -0.001 0.000 1.154 34 I CB 1.977 39.992 38.000 0.026 0.000 1.315 34 I HN 0.324 nan 8.210 nan 0.000 0.448 35 T N 6.983 121.522 114.554 -0.026 0.000 2.848 35 T HA 0.518 4.236 4.350 -1.054 0.000 0.285 35 T C -0.684 173.981 174.700 -0.058 0.000 0.995 35 T CA -0.458 61.629 62.100 -0.021 0.000 0.970 35 T CB 1.804 70.662 68.868 -0.016 0.000 0.976 35 T HN 0.345 nan 8.240 nan 0.000 0.441 36 L N 4.245 125.419 121.223 -0.081 0.000 2.313 36 L HA 0.721 4.429 4.340 -1.054 0.000 0.283 36 L C -0.953 175.855 176.870 -0.104 0.000 1.013 36 L CA -0.993 53.736 54.840 -0.186 0.000 0.816 36 L CB 1.020 42.779 42.059 -0.499 0.000 1.236 36 L HN 0.697 nan 8.230 nan 0.000 0.419 37 I N 5.035 125.557 120.570 -0.081 0.000 2.377 37 I HA 0.414 3.952 4.170 -1.054 0.000 0.293 37 I C -0.951 175.145 176.117 -0.035 0.000 0.987 37 I CA -0.017 61.268 61.300 -0.026 0.000 1.185 37 I CB 1.163 39.167 38.000 0.007 0.000 1.341 37 I HN 0.771 nan 8.210 nan 0.000 0.455 38 E N 4.645 124.849 120.200 0.007 0.000 2.308 38 E HA 0.344 4.061 4.350 -1.054 0.000 0.275 38 E C -1.441 175.186 176.600 0.045 0.000 0.890 38 E CA -0.908 55.506 56.400 0.024 0.000 0.754 38 E CB 1.711 31.446 29.700 0.059 0.000 1.207 38 E HN 0.416 nan 8.360 nan 0.000 0.426 39 S N 1.409 117.131 115.700 0.037 0.000 2.545 39 S HA 0.405 4.243 4.470 -1.054 0.000 0.275 39 S C 0.783 175.409 174.600 0.043 0.000 1.299 39 S CA 0.152 58.373 58.200 0.035 0.000 1.048 39 S CB 0.958 64.173 63.200 0.025 0.000 0.938 39 S HN 0.677 nan 8.310 nan 0.000 0.496 40 A N 3.948 126.792 122.820 0.039 0.000 2.167 40 A HA 0.381 4.069 4.320 -1.054 0.000 0.214 40 A C 1.845 179.445 177.584 0.027 0.000 1.151 40 A CA 0.979 53.038 52.037 0.037 0.000 0.735 40 A CB -0.499 18.521 19.000 0.033 0.000 0.802 40 A HN 1.092 nan 8.150 nan 0.000 0.467 41 A N -0.815 122.020 122.820 0.025 0.000 2.303 41 A HA 0.502 4.189 4.320 -1.054 0.000 0.217 41 A C 0.524 178.121 177.584 0.021 0.000 1.205 41 A CA -0.001 52.048 52.037 0.020 0.000 0.875 41 A CB 0.002 19.012 19.000 0.016 0.000 0.910 41 A HN 0.349 nan 8.150 nan 0.000 0.501 42 I N 1.880 122.465 120.570 0.025 0.000 2.354 42 I HA 0.297 3.835 4.170 -1.054 0.000 0.286 42 I C -2.447 173.693 176.117 0.038 0.000 1.007 42 I CA -2.109 59.208 61.300 0.028 0.000 1.167 42 I CB 1.627 39.642 38.000 0.024 0.000 1.320 42 I HN 0.013 nan 8.210 nan 0.000 0.458 43 P HA 0.234 nan 4.420 nan 0.000 0.270 43 P C -0.580 176.772 177.300 0.087 0.000 1.223 43 P CA -0.324 62.809 63.100 0.055 0.000 0.785 43 P CB 0.551 32.291 31.700 0.067 0.000 0.923 44 R N 0.972 121.546 120.500 0.122 0.000 2.573 44 R HA 0.471 4.179 4.340 -1.054 0.000 0.272 44 R C -0.083 176.388 176.300 0.285 0.000 1.009 44 R CA -0.914 55.305 56.100 0.199 0.000 1.059 44 R CB 0.710 31.156 30.300 0.243 0.000 1.112 44 R HN 0.391 nan 8.270 nan 0.000 0.517 45 I N 1.569 122.273 120.570 0.224 0.000 2.352 45 I HA 0.281 3.819 4.170 -1.054 0.000 0.290 45 I C 0.456 176.651 176.117 0.130 0.000 1.036 45 I CA 0.189 61.595 61.300 0.177 0.000 1.336 45 I CB 0.910 38.980 38.000 0.117 0.000 1.407 45 I HN 0.778 nan 8.210 nan 0.000 0.497 46 G N 5.249 114.034 108.800 -0.025 0.000 2.354 46 G HA2 0.421 3.749 3.960 -1.054 0.000 0.285 46 G HA3 0.421 3.749 3.960 -1.054 0.000 0.285 46 G C 0.075 174.844 174.900 -0.218 0.000 1.390 46 G CA -0.320 44.597 45.100 -0.304 0.000 1.231 46 G HN 0.462 nan 8.290 nan 0.000 0.603 47 V N -0.014 119.875 119.914 -0.041 0.000 3.643 47 V HA 0.690 4.178 4.120 -1.054 0.000 0.280 47 V C 1.008 177.176 176.094 0.123 0.000 1.351 47 V CA 0.166 62.520 62.300 0.090 0.000 1.073 47 V CB -0.050 31.895 31.823 0.204 0.000 0.863 47 V HN 2.156 nan 8.190 nan 0.000 0.436 48 G N 0.454 109.279 108.800 0.042 0.000 3.380 48 G HA2 -0.003 3.325 3.960 -1.054 0.000 0.685 48 G HA3 -0.003 3.325 3.960 -1.054 0.000 0.685 48 G C -0.919 173.948 174.900 -0.055 0.000 1.136 48 G CA -0.384 44.753 45.100 0.062 0.000 1.011 48 G HN 0.538 nan 8.290 nan 0.000 0.471 49 E N 0.086 120.215 120.200 -0.119 0.000 2.238 49 E HA 0.803 4.521 4.350 -1.054 0.000 0.267 49 E C 0.418 176.854 176.600 -0.273 0.000 0.887 49 E CA 0.163 56.424 56.400 -0.231 0.000 0.769 49 E CB 1.982 31.573 29.700 -0.181 0.000 1.187 49 E HN 1.271 nan 8.360 nan 0.000 0.416 50 A N 1.852 124.594 122.820 -0.130 0.000 2.312 50 A HA 0.774 4.462 4.320 -1.054 0.000 0.326 50 A C -0.161 177.446 177.584 0.038 0.000 1.172 50 A CA -0.385 51.695 52.037 0.072 0.000 0.821 50 A CB 0.716 19.821 19.000 0.175 0.000 1.166 50 A HN 0.641 nan 8.150 nan 0.000 0.493 51 T N -0.943 113.682 114.554 0.119 0.000 2.831 51 T HA 0.782 4.500 4.350 -1.054 0.000 0.287 51 T C -0.129 174.709 174.700 0.231 0.000 1.070 51 T CA -0.323 61.900 62.100 0.204 0.000 1.010 51 T CB 0.921 69.990 68.868 0.336 0.000 1.264 51 T HN 1.252 nan 8.240 nan 0.000 0.532 52 I N -2.772 117.930 120.570 0.219 0.000 3.002 52 I HA 0.596 4.134 4.170 -1.054 0.000 0.310 52 I C -2.531 173.503 176.117 -0.138 0.000 1.087 52 I CA -3.394 57.877 61.300 -0.047 0.000 1.017 52 I CB 2.233 40.294 38.000 0.102 0.000 1.226 52 I HN 0.281 nan 8.210 nan 0.000 0.443 53 P HA -0.156 nan 4.420 nan 0.000 0.218 53 P C 1.608 178.831 177.300 -0.128 0.000 1.148 53 P CA 1.892 64.643 63.100 -0.581 0.000 0.822 53 P CB 0.012 30.888 31.700 -1.373 0.000 0.784 54 S N -0.725 114.969 115.700 -0.009 0.000 2.465 54 S HA -0.179 3.659 4.470 -1.054 0.000 0.241 54 S C 1.802 176.301 174.600 -0.168 0.000 1.000 54 S CA 0.910 59.157 58.200 0.078 0.000 0.964 54 S CB -1.571 61.825 63.200 0.327 0.000 0.763 54 S HN 0.034 nan 8.310 nan 0.000 0.512 55 L N 1.475 122.663 121.223 -0.059 0.000 2.042 55 L HA -0.096 3.611 4.340 -1.054 0.000 0.210 55 L C 2.659 179.388 176.870 -0.236 0.000 1.076 55 L CA 2.237 56.836 54.840 -0.401 0.000 0.749 55 L CB -1.050 41.069 42.059 0.100 0.000 0.893 55 L HN 0.365 nan 8.230 nan 0.000 0.432 56 Q N -0.551 119.284 119.800 0.059 0.000 2.049 56 Q HA -0.158 3.549 4.340 -1.054 0.000 0.198 56 Q C 2.054 178.085 176.000 0.051 0.000 0.971 56 Q CA 1.722 57.599 55.803 0.124 0.000 0.833 56 Q CB -0.079 28.820 28.738 0.269 0.000 0.896 56 Q HN 0.369 nan 8.270 nan 0.000 0.434 57 K N -0.653 119.759 120.400 0.019 0.000 2.103 57 K HA 0.013 3.701 4.320 -1.054 0.000 0.204 57 K C 2.022 178.585 176.600 -0.063 0.000 1.052 57 K CA 1.135 57.432 56.287 0.016 0.000 0.945 57 K CB -0.256 32.281 32.500 0.062 0.000 0.722 57 K HN 0.165 nan 8.250 nan 0.000 0.443 58 V N 0.003 119.776 119.914 -0.235 0.000 2.672 58 V HA -0.037 3.450 4.120 -1.054 0.000 0.242 58 V C 1.843 177.850 176.094 -0.146 0.000 1.059 58 V CA 0.770 62.876 62.300 -0.323 0.000 1.081 58 V CB -0.295 31.077 31.823 -0.751 0.000 0.752 58 V HN 0.051 nan 8.190 nan 0.000 0.472 59 F N 0.086 119.736 119.950 -0.499 0.000 2.204 59 F HA 0.129 4.022 4.527 -1.056 0.000 0.276 59 F C 2.014 177.628 175.800 -0.310 0.000 1.085 59 F CA 1.268 59.005 58.000 -0.439 0.000 1.160 59 F CB -0.390 38.079 39.000 -0.886 0.000 1.091 59 F HN 0.074 nan 8.300 nan 0.000 0.522 60 F N 1.218 120.955 119.950 -0.355 0.000 2.234 60 F HA -0.124 3.769 4.527 -1.056 0.000 0.299 60 F C 2.270 177.911 175.800 -0.266 0.000 1.087 60 F CA 1.382 59.113 58.000 -0.448 0.000 1.340 60 F CB -0.897 37.848 39.000 -0.426 0.000 1.031 60 F HN 0.036 nan 8.300 nan 0.000 0.500 61 D N -0.444 119.979 120.400 0.039 0.000 2.117 61 D HA -0.209 3.799 4.640 -1.054 0.000 0.197 61 D C 2.141 178.443 176.300 0.004 0.000 0.987 61 D CA 1.006 55.032 54.000 0.043 0.000 0.829 61 D CB -0.684 40.159 40.800 0.071 0.000 0.961 61 D HN 0.190 nan 8.370 nan 0.000 0.460 62 F N 1.330 121.183 119.950 -0.161 0.000 2.120 62 F HA -0.160 3.733 4.527 -1.056 0.000 0.300 62 F C 2.021 177.662 175.800 -0.266 0.000 1.095 62 F CA 1.238 59.118 58.000 -0.200 0.000 1.249 62 F CB -0.258 38.616 39.000 -0.211 0.000 0.995 62 F HN -0.076 nan 8.300 nan 0.000 0.480 63 L N -0.406 120.583 121.223 -0.390 0.000 2.376 63 L HA 0.115 3.823 4.340 -1.054 0.000 0.219 63 L C 1.711 178.475 176.870 -0.176 0.000 1.133 63 L CA 0.722 55.287 54.840 -0.459 0.000 0.816 63 L CB -1.190 40.355 42.059 -0.858 0.000 0.933 63 L HN 0.419 nan 8.230 nan 0.000 0.449 64 G N 1.242 109.969 108.800 -0.121 0.000 2.171 64 G HA2 -0.263 3.064 3.960 -1.054 0.000 0.238 64 G HA3 -0.263 3.064 3.960 -1.054 0.000 0.238 64 G C -0.026 174.909 174.900 0.059 0.000 1.039 64 G CA -0.231 44.862 45.100 -0.012 0.000 0.759 64 G HN 0.314 nan 8.290 nan 0.000 0.501 65 I N 1.934 122.542 120.570 0.063 0.000 2.354 65 I HA 0.325 3.862 4.170 -1.054 0.000 0.286 65 I C -1.840 174.357 176.117 0.133 0.000 1.007 65 I CA -2.526 58.851 61.300 0.128 0.000 1.167 65 I CB 1.886 39.984 38.000 0.164 0.000 1.320 65 I HN -0.087 nan 8.210 nan 0.000 0.458 66 P HA 0.062 nan 4.420 nan 0.000 0.274 66 P C 0.577 177.839 177.300 -0.064 0.000 1.237 66 P CA -0.202 62.926 63.100 0.047 0.000 0.793 66 P CB 1.160 32.870 31.700 0.017 0.000 0.977 67 E N 2.795 122.920 120.200 -0.126 0.000 2.086 67 E HA -0.285 3.433 4.350 -1.054 0.000 0.200 67 E C 1.820 177.943 176.600 -0.795 0.000 1.012 67 E CA 1.722 57.758 56.400 -0.606 0.000 0.812 67 E CB -0.142 29.469 29.700 -0.148 0.000 0.743 67 E HN 0.427 nan 8.360 nan 0.000 0.453 68 R N 0.215 120.508 120.500 -0.345 0.000 2.241 68 R HA -0.117 3.591 4.340 -1.054 0.000 0.224 68 R C 2.118 178.235 176.300 -0.305 0.000 1.101 68 R CA 1.640 57.577 56.100 -0.272 0.000 0.995 68 R CB -0.238 29.995 30.300 -0.111 0.000 0.870 68 R HN 0.284 nan 8.270 nan 0.000 0.463 69 E N 1.031 121.047 120.200 -0.306 0.000 2.075 69 E HA -0.078 3.640 4.350 -1.054 0.000 0.190 69 E C 1.725 178.141 176.600 -0.307 0.000 0.969 69 E CA 0.903 57.191 56.400 -0.187 0.000 0.815 69 E CB -0.137 29.555 29.700 -0.013 0.000 0.776 69 E HN 0.640 nan 8.360 nan 0.000 0.457 70 W N 0.029 120.954 121.300 -0.625 0.000 2.523 70 W HA 0.072 4.098 4.660 -1.057 0.000 0.278 70 W C 1.730 177.730 176.519 -0.866 0.000 1.236 70 W CA -0.074 56.583 57.345 -1.147 0.000 1.306 70 W CB -0.688 27.742 29.460 -1.716 0.000 1.101 70 W HN 0.007 nan 8.180 nan 0.000 0.577 71 M N 2.488 121.309 119.600 -1.298 0.000 2.086 71 M HA -0.118 3.730 4.480 -1.054 0.000 0.261 71 M C -0.508 175.472 176.300 -0.533 0.000 1.067 71 M CA 2.173 56.762 55.300 -1.185 0.000 1.116 71 M CB -1.543 30.263 32.600 -1.324 0.000 1.348 71 M HN -0.273 nan 8.290 nan 0.000 0.407 72 P HA -0.118 nan 4.420 nan 0.000 0.222 72 P C 0.838 178.040 177.300 -0.163 0.000 1.153 72 P CA 1.233 64.190 63.100 -0.238 0.000 0.798 72 P CB -0.305 31.275 31.700 -0.199 0.000 0.796 73 Q N 0.019 119.705 119.800 -0.190 0.000 2.369 73 Q HA 0.001 3.709 4.340 -1.054 0.000 0.206 73 Q C 1.572 177.532 176.000 -0.067 0.000 0.963 73 Q CA 1.048 56.797 55.803 -0.089 0.000 0.894 73 Q CB -0.039 28.679 28.738 -0.034 0.000 0.965 73 Q HN 0.236 nan 8.270 nan 0.000 0.475 74 V N -3.034 116.807 119.914 -0.121 0.000 3.214 74 V HA 0.226 3.713 4.120 -1.054 0.000 0.330 74 V C -0.343 175.774 176.094 0.038 0.000 1.403 74 V CA -0.564 61.711 62.300 -0.040 0.000 1.143 74 V CB -0.129 31.614 31.823 -0.134 0.000 1.098 74 V HN 0.213 nan 8.190 nan 0.000 0.463 75 N N 1.396 120.092 118.700 -0.007 0.000 2.714 75 N HA -0.150 3.958 4.740 -1.054 0.000 0.252 75 N C 0.666 176.207 175.510 0.053 0.000 1.014 75 N CA 1.346 54.404 53.050 0.014 0.000 0.735 75 N CB -1.310 37.207 38.487 0.050 0.000 0.924 75 N HN 0.972 nan 8.380 nan 0.000 0.540 76 G N -1.178 107.623 108.800 0.001 0.000 2.503 76 G HA2 0.639 3.967 3.960 -1.054 0.000 0.257 76 G HA3 0.639 3.967 3.960 -1.054 0.000 0.257 76 G C 0.088 174.955 174.900 -0.054 0.000 1.214 76 G CA 0.319 45.471 45.100 0.086 0.000 0.839 76 G HN 0.514 nan 8.290 nan 0.000 0.559 77 A N 0.235 123.067 122.820 0.020 0.000 2.486 77 A HA 0.838 4.526 4.320 -1.054 0.000 0.289 77 A C -1.338 176.134 177.584 -0.187 0.000 1.176 77 A CA -0.752 51.208 52.037 -0.128 0.000 0.757 77 A CB 1.161 20.219 19.000 0.096 0.000 1.337 77 A HN 0.510 nan 8.150 nan 0.000 0.423 78 F N 0.651 120.621 119.950 0.034 0.000 2.397 78 F HA 0.598 4.493 4.527 -1.054 0.000 0.331 78 F C 0.630 176.247 175.800 -0.305 0.000 1.090 78 F CA -0.149 57.763 58.000 -0.147 0.000 1.065 78 F CB 1.683 40.575 39.000 -0.180 0.000 1.184 78 F HN 0.499 nan 8.300 nan 0.000 0.499 79 K N 1.547 121.846 120.400 -0.168 0.000 2.502 79 K HA 0.708 4.395 4.320 -1.054 0.000 0.254 79 K C -0.537 176.120 176.600 0.095 0.000 0.947 79 K CA -0.418 55.746 56.287 -0.204 0.000 0.834 79 K CB 1.564 33.799 32.500 -0.442 0.000 1.112 79 K HN 0.731 nan 8.250 nan 0.000 0.427 80 A N 2.878 125.770 122.820 0.119 0.000 2.390 80 A HA 0.580 4.267 4.320 -1.054 0.000 0.232 80 A C 0.046 177.585 177.584 -0.076 0.000 1.233 80 A CA 0.543 52.655 52.037 0.126 0.000 0.907 80 A CB 0.334 19.336 19.000 0.003 0.000 0.967 80 A HN 0.774 nan 8.150 nan 0.000 0.512 81 A N -0.884 121.831 122.820 -0.176 0.000 2.515 81 A HA 0.600 4.287 4.320 -1.054 0.000 0.292 81 A C -1.615 175.856 177.584 -0.188 0.000 1.065 81 A CA -0.505 51.298 52.037 -0.388 0.000 0.641 81 A CB 0.146 19.014 19.000 -0.220 0.000 1.306 81 A HN 0.206 nan 8.150 nan 0.000 0.441 82 I N 0.901 121.342 120.570 -0.216 0.000 2.404 82 I HA 0.405 3.942 4.170 -1.054 0.000 0.293 82 I C -0.006 175.949 176.117 -0.271 0.000 0.992 82 I CA -0.518 60.657 61.300 -0.210 0.000 1.149 82 I CB 1.859 39.636 38.000 -0.371 0.000 1.315 82 I HN 0.686 nan 8.210 nan 0.000 0.446 83 K N 6.486 126.671 120.400 -0.358 0.000 2.240 83 K HA 0.464 4.151 4.320 -1.054 0.000 0.271 83 K C -1.399 174.782 176.600 -0.698 0.000 1.018 83 K CA -0.435 55.487 56.287 -0.608 0.000 0.874 83 K CB 0.824 32.850 32.500 -0.788 0.000 1.098 83 K HN 0.290 nan 8.250 nan 0.000 0.458 84 F N 3.676 123.158 119.950 -0.779 0.000 2.411 84 F HA 0.283 4.177 4.527 -1.056 0.000 0.350 84 F C -0.049 175.480 175.800 -0.452 0.000 1.114 84 F CA -0.683 56.828 58.000 -0.815 0.000 1.135 84 F CB 1.463 39.424 39.000 -1.732 0.000 1.120 84 F HN 0.056 nan 8.300 nan 0.000 0.495 85 V N 3.895 123.888 119.914 0.132 0.000 2.495 85 V HA 0.310 3.797 4.120 -1.054 0.000 0.298 85 V C -0.149 176.094 176.094 0.248 0.000 1.031 85 V CA -1.151 61.239 62.300 0.150 0.000 0.871 85 V CB 1.540 33.412 31.823 0.082 0.000 0.988 85 V HN 0.859 nan 8.190 nan 0.000 0.432 86 N N 2.350 121.137 118.700 0.146 0.000 2.741 86 N HA -0.222 3.886 4.740 -1.054 0.000 0.251 86 N C 0.245 175.737 175.510 -0.030 0.000 1.112 86 N CA 1.293 54.366 53.050 0.039 0.000 0.750 86 N CB -1.138 37.331 38.487 -0.031 0.000 1.119 86 N HN 0.880 nan 8.380 nan 0.000 0.561 87 W N 0.450 121.728 121.300 -0.037 0.000 2.863 87 W HA 0.235 4.265 4.660 -1.051 0.000 0.258 87 W C 2.260 178.684 176.519 -0.159 0.000 1.298 87 W CA 0.306 57.589 57.345 -0.103 0.000 1.451 87 W CB 0.075 29.565 29.460 0.050 0.000 1.107 87 W HN 0.116 nan 8.180 nan 0.000 0.641 88 R N -0.120 120.448 120.500 0.113 0.000 2.127 88 R HA 0.079 3.786 4.340 -1.054 0.000 0.217 88 R C 0.313 176.567 176.300 -0.077 0.000 1.074 88 R CA 1.033 57.148 56.100 0.024 0.000 0.991 88 R CB 0.186 30.517 30.300 0.051 0.000 0.895 88 R HN 0.011 nan 8.270 nan 0.000 0.450 89 K N -1.538 118.795 120.400 -0.112 0.000 2.556 89 K HA 0.211 3.898 4.320 -1.054 0.000 0.289 89 K C -1.028 175.483 176.600 -0.147 0.000 1.040 89 K CA -0.671 55.549 56.287 -0.112 0.000 0.894 89 K CB 1.955 34.417 32.500 -0.063 0.000 1.547 89 K HN -0.224 nan 8.250 nan 0.000 0.417 90 S N 3.616 119.250 115.700 -0.110 0.000 2.998 90 S HA -0.007 3.831 4.470 -1.054 0.000 0.348 90 S C -2.209 172.344 174.600 -0.077 0.000 1.210 90 S CA -0.588 57.560 58.200 -0.087 0.000 1.118 90 S CB -0.459 62.713 63.200 -0.046 0.000 0.832 90 S HN 0.207 nan 8.310 nan 0.000 0.516 91 P HA 0.002 nan 4.420 nan 0.000 0.264 91 P C -0.625 176.649 177.300 -0.044 0.000 1.179 91 P CA 0.164 63.225 63.100 -0.065 0.000 0.763 91 P CB 0.444 32.101 31.700 -0.072 0.000 0.806 92 D N 3.622 124.002 120.400 -0.034 0.000 2.696 92 D HA 0.174 4.181 4.640 -1.054 0.000 0.251 92 D C -1.609 174.677 176.300 -0.024 0.000 1.188 92 D CA -2.230 51.753 54.000 -0.027 0.000 0.876 92 D CB 1.852 42.638 40.800 -0.022 0.000 1.334 92 D HN 0.075 nan 8.370 nan 0.000 0.540 93 P HA -0.136 nan 4.420 nan 0.000 0.222 93 P C 1.009 178.298 177.300 -0.018 0.000 1.142 93 P CA 0.797 63.881 63.100 -0.027 0.000 0.788 93 P CB 0.234 31.915 31.700 -0.031 0.000 0.767 94 S N -1.986 113.705 115.700 -0.015 0.000 2.548 94 S HA 0.098 3.936 4.470 -1.054 0.000 0.215 94 S C 0.923 175.519 174.600 -0.007 0.000 0.976 94 S CA -0.419 57.774 58.200 -0.011 0.000 0.908 94 S CB -0.177 63.016 63.200 -0.011 0.000 0.781 94 S HN -0.008 nan 8.310 nan 0.000 0.519 95 R N 1.745 122.241 120.500 -0.006 0.000 2.494 95 R HA 0.376 4.084 4.340 -1.054 0.000 0.305 95 R C -1.635 174.674 176.300 0.013 0.000 0.959 95 R CA -0.558 55.541 56.100 -0.001 0.000 0.864 95 R CB 0.991 31.286 30.300 -0.007 0.000 1.159 95 R HN 0.166 nan 8.270 nan 0.000 0.446 96 D N 2.046 122.462 120.400 0.026 0.000 2.352 96 D HA 0.010 4.017 4.640 -1.054 0.000 0.245 96 D C -0.798 175.539 176.300 0.061 0.000 1.224 96 D CA 0.054 54.095 54.000 0.069 0.000 0.879 96 D CB 0.500 41.360 40.800 0.100 0.000 1.057 96 D HN 0.316 nan 8.370 nan 0.000 0.491 97 D N 4.050 124.494 120.400 0.074 0.000 2.462 97 D HA 0.125 4.133 4.640 -1.054 0.000 0.249 97 D C -0.943 175.428 176.300 0.119 0.000 1.117 97 D CA -0.507 53.532 54.000 0.064 0.000 0.900 97 D CB -0.052 40.781 40.800 0.054 0.000 1.039 97 D HN 0.548 nan 8.370 nan 0.000 0.516 98 H N 1.136 120.228 119.070 0.036 0.000 2.961 98 H HA 0.624 4.547 4.556 -1.054 0.000 0.371 98 H C -1.494 173.861 175.328 0.044 0.000 1.190 98 H CA -0.989 55.021 56.048 -0.064 0.000 1.138 98 H CB 1.068 30.718 29.762 -0.187 0.000 1.816 98 H HN 0.190 nan 8.280 nan 0.000 0.551 99 F N 0.045 119.922 119.950 -0.122 0.000 2.645 99 F HA 0.622 4.515 4.527 -1.055 0.000 0.310 99 F C -2.204 173.495 175.800 -0.168 0.000 1.102 99 F CA -1.331 56.578 58.000 -0.152 0.000 0.952 99 F CB 1.158 40.087 39.000 -0.119 0.000 1.326 99 F HN 0.358 nan 8.300 nan 0.000 0.456 100 Y N 0.577 120.986 120.300 0.182 0.000 2.387 100 Y HA 0.370 4.288 4.550 -1.053 0.000 0.330 100 Y C -0.218 175.749 175.900 0.110 0.000 1.133 100 Y CA -0.631 57.465 58.100 -0.007 0.000 1.152 100 Y CB 1.163 39.491 38.460 -0.220 0.000 1.215 100 Y HN 0.786 nan 8.280 nan 0.000 0.466 101 H N 4.250 123.398 119.070 0.130 0.000 2.623 101 H HA 0.467 4.390 4.556 -1.055 0.000 0.299 101 H C -1.336 173.841 175.328 -0.251 0.000 1.052 101 H CA -0.699 55.342 56.048 -0.011 0.000 1.231 101 H CB 0.381 30.228 29.762 0.143 0.000 1.389 101 H HN 0.600 nan 8.280 nan 0.000 0.469 102 L N 4.636 125.636 121.223 -0.373 0.000 2.379 102 L HA 0.239 3.946 4.340 -1.054 0.000 0.269 102 L C -0.247 176.349 176.870 -0.456 0.000 1.084 102 L CA -0.699 53.798 54.840 -0.572 0.000 0.802 102 L CB 0.668 42.227 42.059 -0.834 0.000 1.175 102 L HN 0.489 nan 8.230 nan 0.000 0.448 103 F N 0.852 120.681 119.950 -0.201 0.000 2.406 103 F HA 0.591 4.486 4.527 -1.054 0.000 0.327 103 F C 1.063 176.916 175.800 0.090 0.000 1.153 103 F CA 0.155 58.121 58.000 -0.056 0.000 1.218 103 F CB 0.612 39.573 39.000 -0.065 0.000 1.215 103 F HN 0.620 nan 8.300 nan 0.000 0.570 104 G N 1.582 110.624 108.800 0.403 0.000 2.663 104 G HA2 -0.131 3.197 3.960 -1.054 0.000 0.686 104 G HA3 -0.131 3.197 3.960 -1.054 0.000 0.686 104 G C -1.399 173.581 174.900 0.132 0.000 1.288 104 G CA -1.088 44.165 45.100 0.254 0.000 0.836 104 G HN 0.817 nan 8.290 nan 0.000 0.584 105 N N -1.276 117.421 118.700 -0.005 0.000 2.487 105 N HA 0.602 4.709 4.740 -1.054 0.000 0.292 105 N C 0.370 175.789 175.510 -0.150 0.000 1.108 105 N CA -0.284 52.703 53.050 -0.105 0.000 0.956 105 N CB 1.645 40.025 38.487 -0.178 0.000 1.176 105 N HN 0.724 nan 8.380 nan 0.000 0.484 106 V N 4.032 123.805 119.914 -0.234 0.000 2.583 106 V HA 0.303 3.791 4.120 -1.054 0.000 0.287 106 V C -1.808 174.154 176.094 -0.220 0.000 1.051 106 V CA -1.239 60.855 62.300 -0.343 0.000 1.010 106 V CB 0.863 32.474 31.823 -0.354 0.000 0.988 106 V HN 0.743 nan 8.190 nan 0.000 0.478 107 P HA 0.144 nan 4.420 nan 0.000 0.270 107 P C -0.633 176.572 177.300 -0.158 0.000 1.223 107 P CA -0.216 62.781 63.100 -0.171 0.000 0.785 107 P CB 0.443 32.030 31.700 -0.189 0.000 0.923 108 N N 0.255 118.880 118.700 -0.126 0.000 2.466 108 N HA 0.324 4.432 4.740 -1.054 0.000 0.294 108 N C -1.037 174.416 175.510 -0.096 0.000 1.129 108 N CA -0.190 52.808 53.050 -0.088 0.000 0.931 108 N CB 1.342 39.784 38.487 -0.075 0.000 1.193 108 N HN 0.343 nan 8.380 nan 0.000 0.500 109 C N 1.768 121.044 119.300 -0.039 0.000 2.407 109 C HA 0.222 4.050 4.460 -1.054 0.000 0.328 109 C C -0.749 174.266 174.990 0.041 0.000 1.137 109 C CA -0.523 58.430 59.018 -0.108 0.000 1.390 109 C CB -1.538 25.948 27.740 -0.425 0.000 1.989 109 C HN 0.798 nan 8.230 nan 0.000 0.432 110 D N 4.312 124.713 120.400 0.002 0.000 2.697 110 D HA -0.145 3.863 4.640 -1.054 0.000 0.238 110 D C 1.200 177.525 176.300 0.042 0.000 1.152 110 D CA 2.274 56.292 54.000 0.030 0.000 0.666 110 D CB -1.201 39.633 40.800 0.057 0.000 1.037 110 D HN 1.727 nan 8.370 nan 0.000 0.423 111 G N -2.319 106.488 108.800 0.012 0.000 2.184 111 G HA2 -0.272 3.055 3.960 -1.054 0.000 0.264 111 G HA3 -0.272 3.055 3.960 -1.054 0.000 0.264 111 G C 0.302 175.186 174.900 -0.027 0.000 0.975 111 G CA 0.318 45.410 45.100 -0.012 0.000 0.642 111 G HN 0.701 nan 8.290 nan 0.000 0.536 112 V N 2.396 122.323 119.914 0.021 0.000 2.487 112 V HA 0.553 4.041 4.120 -1.054 0.000 0.298 112 V C -1.868 174.242 176.094 0.028 0.000 1.028 112 V CA -1.773 60.502 62.300 -0.042 0.000 0.860 112 V CB 2.306 34.060 31.823 -0.115 0.000 0.991 112 V HN 0.115 nan 8.190 nan 0.000 0.427 113 P HA 0.097 nan 4.420 nan 0.000 0.269 113 P C 0.682 178.043 177.300 0.102 0.000 1.215 113 P CA -0.271 62.793 63.100 -0.061 0.000 0.780 113 P CB 0.990 32.606 31.700 -0.139 0.000 0.898 114 L N 2.643 123.896 121.223 0.050 0.000 2.187 114 L HA -0.165 3.542 4.340 -1.054 0.000 0.213 114 L C 2.556 179.602 176.870 0.293 0.000 1.100 114 L CA 2.460 57.365 54.840 0.108 0.000 0.765 114 L CB -2.156 39.785 42.059 -0.197 0.000 0.904 114 L HN 0.499 nan 8.230 nan 0.000 0.437 115 T N -4.440 110.172 114.554 0.097 0.000 2.760 115 T HA -0.286 3.432 4.350 -1.054 0.000 0.269 115 T C 1.805 176.572 174.700 0.111 0.000 1.047 115 T CA 1.778 63.861 62.100 -0.029 0.000 1.139 115 T CB -0.667 67.763 68.868 -0.729 0.000 0.855 115 T HN 0.505 nan 8.240 nan 0.000 0.471 116 H N -0.694 118.345 119.070 -0.053 0.000 2.448 116 H HA 0.085 4.011 4.556 -1.051 0.000 0.292 116 H C 1.944 177.249 175.328 -0.038 0.000 1.035 116 H CA 1.179 57.186 56.048 -0.069 0.000 1.349 116 H CB -0.015 29.634 29.762 -0.188 0.000 1.425 116 H HN 0.460 nan 8.280 nan 0.000 0.539 117 Y N -0.581 119.862 120.300 0.239 0.000 2.314 117 Y HA -0.208 3.708 4.550 -1.057 0.000 0.293 117 Y C 2.467 178.508 175.900 0.235 0.000 1.129 117 Y CA 0.714 58.949 58.100 0.225 0.000 1.201 117 Y CB -0.384 38.234 38.460 0.262 0.000 0.999 117 Y HN 0.276 nan 8.280 nan 0.000 0.541 118 W N 0.474 121.985 121.300 0.351 0.000 2.358 118 W HA -0.220 3.808 4.660 -1.054 0.000 0.303 118 W C 1.971 178.513 176.519 0.039 0.000 1.208 118 W CA 1.399 58.794 57.345 0.083 0.000 1.274 118 W CB -0.496 29.060 29.460 0.160 0.000 1.138 118 W HN 0.094 nan 8.180 nan 0.000 0.515 119 L N 1.492 122.655 121.223 -0.100 0.000 2.056 119 L HA -0.073 3.635 4.340 -1.054 0.000 0.207 119 L C 2.767 179.428 176.870 -0.349 0.000 1.078 119 L CA 2.009 56.615 54.840 -0.390 0.000 0.749 119 L CB -1.025 40.995 42.059 -0.065 0.000 0.901 119 L HN 0.005 nan 8.230 nan 0.000 0.433 120 R N -0.309 120.073 120.500 -0.197 0.000 2.091 120 R HA -0.211 3.497 4.340 -1.054 0.000 0.238 120 R C 2.298 178.475 176.300 -0.206 0.000 1.136 120 R CA 1.893 57.896 56.100 -0.161 0.000 0.959 120 R CB -0.106 30.144 30.300 -0.083 0.000 0.856 120 R HN 0.384 nan 8.270 nan 0.000 0.437 121 K N -0.238 119.992 120.400 -0.284 0.000 2.026 121 K HA -0.164 3.524 4.320 -1.054 0.000 0.208 121 K C 2.233 178.677 176.600 -0.259 0.000 1.048 121 K CA 1.426 57.508 56.287 -0.342 0.000 0.929 121 K CB -0.222 31.863 32.500 -0.691 0.000 0.713 121 K HN 0.092 nan 8.250 nan 0.000 0.439 122 R N 1.499 121.735 120.500 -0.440 0.000 2.105 122 R HA -0.189 3.519 4.340 -1.054 0.000 0.239 122 R C 1.725 177.888 176.300 -0.228 0.000 1.135 122 R CA 1.725 57.602 56.100 -0.373 0.000 0.967 122 R CB -0.033 29.805 30.300 -0.771 0.000 0.861 122 R HN 0.278 nan 8.270 nan 0.000 0.442 123 E N -0.036 120.026 120.200 -0.230 0.000 2.160 123 E HA -0.197 3.520 4.350 -1.054 0.000 0.195 123 E C 1.404 177.942 176.600 -0.104 0.000 0.991 123 E CA 0.974 57.285 56.400 -0.149 0.000 0.810 123 E CB 0.087 29.705 29.700 -0.138 0.000 0.742 123 E HN 0.471 nan 8.360 nan 0.000 0.466 124 Q N -0.807 118.935 119.800 -0.098 0.000 2.247 124 Q HA 0.103 3.810 4.340 -1.054 0.000 0.205 124 Q C 0.759 176.741 176.000 -0.030 0.000 0.896 124 Q CA 0.477 56.244 55.803 -0.060 0.000 0.950 124 Q CB 1.276 29.979 28.738 -0.058 0.000 1.054 124 Q HN 0.410 nan 8.270 nan 0.000 0.482 125 G N 1.251 110.032 108.800 -0.033 0.000 2.194 125 G HA2 -0.287 3.041 3.960 -1.054 0.000 0.236 125 G HA3 -0.287 3.041 3.960 -1.054 0.000 0.236 125 G C -0.109 174.803 174.900 0.019 0.000 0.987 125 G CA -0.380 44.711 45.100 -0.015 0.000 0.635 125 G HN 0.416 nan 8.290 nan 0.000 0.520 126 F N 2.020 121.889 119.950 -0.135 0.000 2.608 126 F HA 0.425 4.319 4.527 -1.054 0.000 0.380 126 F C 1.443 177.187 175.800 -0.092 0.000 1.083 126 F CA 0.654 58.578 58.000 -0.126 0.000 1.266 126 F CB 0.885 39.767 39.000 -0.197 0.000 1.076 126 F HN 0.082 nan 8.300 nan 0.000 0.574 127 Q N 3.068 122.535 119.800 -0.554 0.000 2.378 127 Q HA 0.007 3.714 4.340 -1.054 0.000 0.229 127 Q C 0.283 176.084 176.000 -0.331 0.000 0.882 127 Q CA 0.167 55.771 55.803 -0.332 0.000 0.936 127 Q CB 0.015 28.606 28.738 -0.245 0.000 1.092 127 Q HN 0.733 nan 8.270 nan 0.000 0.535 128 Q N 2.655 122.050 119.800 -0.674 0.000 2.300 128 Q HA 0.063 3.771 4.340 -1.054 0.000 0.280 128 Q C -2.231 173.891 176.000 0.204 0.000 1.033 128 Q CA -1.480 54.165 55.803 -0.263 0.000 0.903 128 Q CB 0.690 29.252 28.738 -0.293 0.000 1.195 128 Q HN -0.068 nan 8.270 nan 0.000 0.386 129 P HA -0.119 nan 4.420 nan 0.000 0.269 129 P C 0.560 177.835 177.300 -0.042 0.000 1.215 129 P CA -0.134 63.059 63.100 0.155 0.000 0.780 129 P CB 0.499 32.264 31.700 0.108 0.000 0.898 130 M N 2.960 122.164 119.600 -0.661 0.000 2.082 130 M HA -0.213 3.634 4.480 -1.054 0.000 0.258 130 M C 1.657 177.711 176.300 -0.410 0.000 1.071 130 M CA 2.217 56.674 55.300 -1.404 0.000 1.103 130 M CB -1.073 30.631 32.600 -1.493 0.000 1.307 130 M HN 0.491 nan 8.290 nan 0.000 0.409 131 E N -0.954 119.190 120.200 -0.092 0.000 2.204 131 E HA -0.228 3.489 4.350 -1.054 0.000 0.194 131 E C 1.802 178.470 176.600 0.113 0.000 0.989 131 E CA 1.397 57.878 56.400 0.134 0.000 0.824 131 E CB -1.206 28.488 29.700 -0.011 0.000 0.756 131 E HN 0.661 nan 8.360 nan 0.000 0.477 132 Y N 1.151 121.504 120.300 0.088 0.000 2.373 132 Y HA 0.050 3.969 4.550 -1.052 0.000 0.293 132 Y C 2.714 178.706 175.900 0.154 0.000 1.129 132 Y CA 1.118 59.290 58.100 0.120 0.000 1.226 132 Y CB -0.128 38.389 38.460 0.095 0.000 1.000 132 Y HN 0.217 nan 8.280 nan 0.000 0.549 133 A N -1.704 121.282 122.820 0.277 0.000 1.935 133 A HA -0.095 3.593 4.320 -1.054 0.000 0.214 133 A C 1.890 179.697 177.584 0.371 0.000 1.178 133 A CA 1.390 53.621 52.037 0.322 0.000 0.640 133 A CB -0.973 18.229 19.000 0.338 0.000 0.825 133 A HN 0.507 nan 8.150 nan 0.000 0.447 134 C N -2.052 117.384 119.300 0.227 0.000 2.926 134 C HA 0.406 4.233 4.460 -1.054 0.000 0.272 134 C C -0.088 174.781 174.990 -0.201 0.000 1.249 134 C CA -0.440 58.608 59.018 0.050 0.000 1.691 134 C CB -1.535 26.143 27.740 -0.103 0.000 1.983 134 C HN 0.504 nan 8.230 nan 0.000 0.615 135 Y N 0.486 120.798 120.300 0.020 0.000 2.477 135 Y HA 0.369 4.286 4.550 -1.055 0.000 0.347 135 Y C -1.860 174.018 175.900 -0.038 0.000 0.981 135 Y CA -1.885 56.196 58.100 -0.032 0.000 1.033 135 Y CB 1.364 39.771 38.460 -0.089 0.000 1.245 135 Y HN -0.155 nan 8.280 nan 0.000 0.455 136 P HA -0.108 nan 4.420 nan 0.000 0.231 136 P C 0.490 177.793 177.300 0.005 0.000 1.168 136 P CA 1.086 64.221 63.100 0.059 0.000 0.779 136 P CB 0.575 32.298 31.700 0.039 0.000 0.844 137 Q N -0.624 119.148 119.800 -0.046 0.000 2.352 137 Q HA 0.141 3.848 4.340 -1.054 0.000 0.212 137 Q C -1.203 174.638 176.000 -0.265 0.000 0.888 137 Q CA 0.226 55.952 55.803 -0.128 0.000 0.934 137 Q CB -1.175 27.486 28.738 -0.129 0.000 1.093 137 Q HN 0.232 nan 8.270 nan 0.000 0.523 138 P HA -0.072 nan 4.420 nan 0.000 0.217 138 P C 1.640 178.737 177.300 -0.340 0.000 1.150 138 P CA 2.115 64.786 63.100 -0.716 0.000 0.832 138 P CB -0.498 30.561 31.700 -1.068 0.000 0.787 139 G N 0.573 109.342 108.800 -0.052 0.000 2.442 139 G HA2 -0.252 3.076 3.960 -1.054 0.000 0.219 139 G HA3 -0.252 3.076 3.960 -1.054 0.000 0.219 139 G C 1.761 176.699 174.900 0.064 0.000 1.141 139 G CA 1.049 46.254 45.100 0.176 0.000 0.763 139 G HN 0.372 nan 8.290 nan 0.000 0.554 140 A N 0.424 123.231 122.820 -0.021 0.000 1.969 140 A HA 0.168 3.855 4.320 -1.054 0.000 0.218 140 A C 2.397 179.970 177.584 -0.018 0.000 1.169 140 A CA 1.079 53.103 52.037 -0.023 0.000 0.635 140 A CB -0.261 18.706 19.000 -0.055 0.000 0.810 140 A HN 0.366 nan 8.150 nan 0.000 0.445 141 L N -0.655 120.508 121.223 -0.100 0.000 2.109 141 L HA -0.124 3.583 4.340 -1.054 0.000 0.207 141 L C 1.853 178.828 176.870 0.175 0.000 1.086 141 L CA 1.122 55.949 54.840 -0.023 0.000 0.760 141 L CB -0.812 41.012 42.059 -0.391 0.000 0.910 141 L HN 0.263 nan 8.230 nan 0.000 0.437 142 D N 0.866 121.345 120.400 0.131 0.000 2.149 142 D HA -0.142 3.866 4.640 -1.054 0.000 0.198 142 D C 2.063 178.459 176.300 0.160 0.000 0.990 142 D CA 1.630 55.750 54.000 0.200 0.000 0.839 142 D CB -0.223 40.710 40.800 0.223 0.000 0.948 142 D HN 0.358 nan 8.370 nan 0.000 0.460 143 G N -0.048 108.824 108.800 0.121 0.000 2.848 143 G HA2 -0.133 3.194 3.960 -1.054 0.000 0.208 143 G HA3 -0.133 3.194 3.960 -1.054 0.000 0.208 143 G C 0.483 175.441 174.900 0.097 0.000 1.152 143 G CA -0.046 45.111 45.100 0.094 0.000 0.789 143 G HN 0.226 nan 8.290 nan 0.000 0.531 144 K N -1.183 119.297 120.400 0.133 0.000 3.117 144 K HA -0.144 3.544 4.320 -1.054 0.000 0.269 144 K C -0.025 176.628 176.600 0.087 0.000 1.098 144 K CA 0.095 56.454 56.287 0.121 0.000 0.785 144 K CB -1.665 30.890 32.500 0.091 0.000 1.242 144 K HN 0.338 nan 8.250 nan 0.000 0.491 145 L N 0.430 121.687 121.223 0.057 0.000 2.399 145 L HA 0.501 4.208 4.340 -1.054 0.000 0.266 145 L C 1.106 177.954 176.870 -0.036 0.000 1.114 145 L CA -0.593 54.253 54.840 0.010 0.000 0.804 145 L CB 0.892 42.941 42.059 -0.018 0.000 1.146 145 L HN 0.173 nan 8.230 nan 0.000 0.451 146 A N 3.111 125.876 122.820 -0.092 0.000 2.425 146 A HA 0.300 3.988 4.320 -1.054 0.000 0.242 146 A C -1.558 175.788 177.584 -0.397 0.000 1.077 146 A CA -0.929 50.960 52.037 -0.247 0.000 0.781 146 A CB -0.237 18.545 19.000 -0.363 0.000 1.020 146 A HN 0.666 nan 8.150 nan 0.000 0.494 147 P HA 0.099 nan 4.420 nan 0.000 0.245 147 P C -0.356 176.591 177.300 -0.588 0.000 1.212 147 P CA 0.383 63.131 63.100 -0.586 0.000 0.774 147 P CB -0.181 31.010 31.700 -0.848 0.000 0.999 148 C N -0.100 118.757 119.300 -0.738 0.000 2.712 148 C HA 0.457 4.285 4.460 -1.054 0.000 0.308 148 C C 0.691 175.343 174.990 -0.564 0.000 1.201 148 C CA -0.934 57.700 59.018 -0.641 0.000 1.554 148 C CB 1.223 28.467 27.740 -0.827 0.000 2.117 148 C HN 0.074 nan 8.230 nan 0.000 0.480 149 L N 1.588 122.615 121.223 -0.327 0.000 2.479 149 L HA 0.095 3.803 4.340 -1.054 0.000 0.270 149 L C 1.624 178.385 176.870 -0.182 0.000 1.236 149 L CA 0.182 54.896 54.840 -0.210 0.000 0.823 149 L CB 0.225 42.221 42.059 -0.105 0.000 1.098 149 L HN 0.830 nan 8.230 nan 0.000 0.500 150 S N 0.193 115.872 115.700 -0.034 0.000 2.419 150 S HA -0.159 3.679 4.470 -1.054 0.000 0.235 150 S C 1.092 175.810 174.600 0.198 0.000 1.019 150 S CA 1.532 59.817 58.200 0.142 0.000 0.982 150 S CB -0.374 62.885 63.200 0.098 0.000 0.789 150 S HN 0.862 nan 8.310 nan 0.000 0.490 151 D N -0.483 119.973 120.400 0.093 0.000 2.328 151 D HA 0.241 4.249 4.640 -1.054 0.000 0.221 151 D C 1.135 177.493 176.300 0.096 0.000 1.072 151 D CA 0.673 54.723 54.000 0.083 0.000 0.850 151 D CB -0.483 40.340 40.800 0.038 0.000 0.922 151 D HN 0.337 nan 8.370 nan 0.000 0.516 152 G N -0.367 108.508 108.800 0.125 0.000 2.175 152 G HA2 -0.262 3.066 3.960 -1.054 0.000 0.244 152 G HA3 -0.262 3.066 3.960 -1.054 0.000 0.244 152 G C 0.355 175.258 174.900 0.005 0.000 0.982 152 G CA 0.207 45.379 45.100 0.120 0.000 0.641 152 G HN 0.422 nan 8.290 nan 0.000 0.527 153 T N 2.938 117.474 114.554 -0.031 0.000 2.784 153 T HA 0.406 4.124 4.350 -1.054 0.000 0.291 153 T C 1.027 175.674 174.700 -0.088 0.000 0.942 153 T CA 0.214 62.292 62.100 -0.038 0.000 1.161 153 T CB 0.556 69.404 68.868 -0.033 0.000 0.885 153 T HN 0.717 nan 8.240 nan 0.000 0.534 154 R N 3.560 124.029 120.500 -0.052 0.000 2.590 154 R HA 0.130 3.837 4.340 -1.054 0.000 0.274 154 R C -0.015 176.244 176.300 -0.068 0.000 1.061 154 R CA -0.274 55.786 56.100 -0.067 0.000 1.081 154 R CB 0.596 30.917 30.300 0.036 0.000 0.984 154 R HN 0.523 nan 8.270 nan 0.000 0.448 155 Q N 2.429 122.166 119.800 -0.105 0.000 2.211 155 Q HA 0.217 3.925 4.340 -1.054 0.000 0.242 155 Q C 0.313 176.283 176.000 -0.051 0.000 0.825 155 Q CA 0.546 56.300 55.803 -0.082 0.000 0.951 155 Q CB 0.817 29.483 28.738 -0.120 0.000 1.130 155 Q HN 0.810 nan 8.270 nan 0.000 0.496 156 M N -2.189 117.387 119.600 -0.040 0.000 2.644 156 M HA 0.543 4.391 4.480 -1.054 0.000 0.273 156 M C -0.852 175.488 176.300 0.065 0.000 1.253 156 M CA -0.796 54.509 55.300 0.008 0.000 0.852 156 M CB 1.793 34.376 32.600 -0.027 0.000 1.708 156 M HN -0.352 nan 8.290 nan 0.000 0.471 157 S N 1.279 117.030 115.700 0.085 0.000 2.549 157 S HA 0.401 4.239 4.470 -1.054 0.000 0.283 157 S C -0.697 173.903 174.600 0.000 0.000 1.320 157 S CA -0.013 58.200 58.200 0.022 0.000 1.058 157 S CB -0.329 62.959 63.200 0.147 0.000 0.882 157 S HN 0.899 nan 8.310 nan 0.000 0.498 158 H N -0.898 117.954 119.070 -0.363 0.000 3.014 158 H HA 0.831 4.756 4.556 -1.051 0.000 0.337 158 H C -0.497 174.247 175.328 -0.973 0.000 1.320 158 H CA -0.775 55.005 56.048 -0.447 0.000 1.128 158 H CB 0.690 30.238 29.762 -0.357 0.000 1.862 158 H HN 0.621 nan 8.280 nan 0.000 0.536 159 A N 0.284 122.549 122.820 -0.924 0.000 3.988 159 A HA 0.720 4.408 4.320 -1.054 0.000 0.178 159 A C -1.488 175.316 177.584 -1.301 0.000 0.740 159 A CA -0.771 50.328 52.037 -1.564 0.000 0.806 159 A CB 0.923 19.470 19.000 -0.755 0.000 1.517 159 A HN 0.594 nan 8.150 nan 0.000 0.811 160 W N -0.946 120.444 121.300 0.149 0.000 3.107 160 W HA 0.512 4.537 4.660 -1.058 0.000 0.331 160 W C -1.274 175.203 176.519 -0.070 0.000 1.204 160 W CA -0.294 57.128 57.345 0.127 0.000 1.184 160 W CB 0.794 30.537 29.460 0.472 0.000 1.421 160 W HN 0.748 nan 8.180 nan 0.000 0.544 161 H N 1.145 120.348 119.070 0.222 0.000 2.469 161 H HA 0.539 4.464 4.556 -1.053 0.000 0.342 161 H C -0.666 174.730 175.328 0.113 0.000 1.115 161 H CA -0.463 55.596 56.048 0.018 0.000 1.204 161 H CB 1.729 31.531 29.762 0.066 0.000 1.492 161 H HN 0.223 nan 8.280 nan 0.000 0.499 162 F N -0.954 119.184 119.950 0.314 0.000 2.741 162 F HA 0.218 4.112 4.527 -1.056 0.000 0.311 162 F C -1.397 174.493 175.800 0.149 0.000 1.149 162 F CA -1.545 56.584 58.000 0.216 0.000 0.930 162 F CB 0.655 39.801 39.000 0.243 0.000 1.312 162 F HN 0.284 nan 8.300 nan 0.000 0.450 163 D N 1.431 122.103 120.400 0.453 0.000 2.339 163 D HA 0.420 4.428 4.640 -1.054 0.000 0.256 163 D C 1.050 177.580 176.300 0.383 0.000 1.214 163 D CA 0.494 54.669 54.000 0.291 0.000 0.877 163 D CB 1.801 42.714 40.800 0.187 0.000 1.111 163 D HN 0.875 nan 8.370 nan 0.000 0.478 164 A N 4.822 127.830 122.820 0.313 0.000 2.125 164 A HA -0.205 3.483 4.320 -1.054 0.000 0.219 164 A C 1.648 179.379 177.584 0.245 0.000 1.156 164 A CA 1.037 53.269 52.037 0.324 0.000 0.671 164 A CB -0.554 18.599 19.000 0.254 0.000 0.794 164 A HN 0.694 nan 8.150 nan 0.000 0.459 165 H N 0.106 119.292 119.070 0.192 0.000 2.353 165 H HA -0.055 3.869 4.556 -1.054 0.000 0.300 165 H C 1.925 177.325 175.328 0.119 0.000 1.090 165 H CA 1.600 57.736 56.048 0.146 0.000 1.327 165 H CB -0.423 29.416 29.762 0.127 0.000 1.383 165 H HN 0.471 nan 8.280 nan 0.000 0.508 166 L N -0.298 121.070 121.223 0.241 0.000 2.156 166 L HA -0.087 3.620 4.340 -1.054 0.000 0.208 166 L C 2.508 179.448 176.870 0.117 0.000 1.095 166 L CA 0.365 55.298 54.840 0.154 0.000 0.770 166 L CB -0.259 41.875 42.059 0.124 0.000 0.914 166 L HN 0.066 nan 8.230 nan 0.000 0.439 167 V N 0.341 120.286 119.914 0.051 0.000 2.295 167 V HA -0.277 3.210 4.120 -1.054 0.000 0.246 167 V C 2.829 179.010 176.094 0.144 0.000 1.049 167 V CA 1.823 64.121 62.300 -0.004 0.000 1.024 167 V CB -0.945 30.721 31.823 -0.261 0.000 0.648 167 V HN 0.464 nan 8.190 nan 0.000 0.447 168 A N 0.122 123.041 122.820 0.165 0.000 1.883 168 A HA -0.289 3.398 4.320 -1.054 0.000 0.217 168 A C 1.987 179.553 177.584 -0.030 0.000 1.186 168 A CA 2.234 54.381 52.037 0.185 0.000 0.624 168 A CB -0.746 18.433 19.000 0.300 0.000 0.822 168 A HN 0.542 nan 8.150 nan 0.000 0.444 169 D N -1.132 119.277 120.400 0.015 0.000 2.104 169 D HA -0.156 3.851 4.640 -1.054 0.000 0.194 169 D C 1.618 177.885 176.300 -0.055 0.000 0.994 169 D CA 1.457 55.420 54.000 -0.061 0.000 0.830 169 D CB -0.515 40.305 40.800 0.034 0.000 0.959 169 D HN 0.487 nan 8.370 nan 0.000 0.452 170 F N 1.051 120.967 119.950 -0.057 0.000 2.102 170 F HA -0.123 3.771 4.527 -1.054 0.000 0.298 170 F C 2.101 177.916 175.800 0.024 0.000 1.105 170 F CA 1.225 59.223 58.000 -0.004 0.000 1.239 170 F CB -0.216 38.800 39.000 0.027 0.000 0.991 170 F HN -0.097 nan 8.300 nan 0.000 0.474 171 L N 0.169 121.429 121.223 0.061 0.000 2.109 171 L HA -0.160 3.548 4.340 -1.054 0.000 0.207 171 L C 2.540 179.335 176.870 -0.126 0.000 1.086 171 L CA 1.396 56.277 54.840 0.068 0.000 0.760 171 L CB -0.745 41.483 42.059 0.281 0.000 0.910 171 L HN 0.138 nan 8.230 nan 0.000 0.437 172 K N 0.710 120.701 120.400 -0.682 0.000 2.020 172 K HA -0.231 3.456 4.320 -1.054 0.000 0.212 172 K C 2.279 178.485 176.600 -0.657 0.000 1.050 172 K CA 1.609 56.993 56.287 -1.504 0.000 0.929 172 K CB -0.049 31.413 32.500 -1.730 0.000 0.714 172 K HN 0.167 nan 8.250 nan 0.000 0.443 173 R N -0.628 119.627 120.500 -0.410 0.000 2.083 173 R HA -0.198 3.510 4.340 -1.054 0.000 0.237 173 R C 2.225 178.410 176.300 -0.191 0.000 1.137 173 R CA 2.035 57.979 56.100 -0.261 0.000 0.951 173 R CB -0.636 29.532 30.300 -0.220 0.000 0.851 173 R HN 0.464 nan 8.270 nan 0.000 0.434 174 W N 1.095 122.155 121.300 -0.399 0.000 2.358 174 W HA -0.205 3.824 4.660 -1.052 0.000 0.303 174 W C 2.307 178.736 176.519 -0.149 0.000 1.208 174 W CA 2.034 59.193 57.345 -0.311 0.000 1.274 174 W CB -0.184 29.045 29.460 -0.385 0.000 1.138 174 W HN 0.133 nan 8.180 nan 0.000 0.515 175 A N -0.684 122.291 122.820 0.258 0.000 1.897 175 A HA -0.119 3.568 4.320 -1.054 0.000 0.215 175 A C 1.945 179.573 177.584 0.073 0.000 1.181 175 A CA 1.906 54.110 52.037 0.279 0.000 0.620 175 A CB -1.116 18.219 19.000 0.559 0.000 0.821 175 A HN 0.152 nan 8.150 nan 0.000 0.443 176 V N 0.508 120.437 119.914 0.024 0.000 2.358 176 V HA -0.261 3.227 4.120 -1.054 0.000 0.246 176 V C 2.544 178.585 176.094 -0.089 0.000 1.047 176 V CA 2.329 64.629 62.300 0.001 0.000 1.035 176 V CB -0.765 31.047 31.823 -0.019 0.000 0.658 176 V HN 0.877 nan 8.190 nan 0.000 0.452 177 E N 0.810 120.908 120.200 -0.171 0.000 2.204 177 E HA -0.228 3.490 4.350 -1.054 0.000 0.195 177 E C 1.982 178.426 176.600 -0.259 0.000 0.990 177 E CA 1.379 57.648 56.400 -0.217 0.000 0.821 177 E CB -0.149 29.390 29.700 -0.268 0.000 0.750 177 E HN 0.524 nan 8.360 nan 0.000 0.477 178 R N -1.064 119.245 120.500 -0.317 0.000 2.426 178 R HA 0.262 3.970 4.340 -1.054 0.000 0.263 178 R C 0.715 176.920 176.300 -0.159 0.000 0.961 178 R CA 0.518 56.433 56.100 -0.308 0.000 1.086 178 R CB 0.787 30.776 30.300 -0.520 0.000 1.186 178 R HN 0.333 nan 8.270 nan 0.000 0.537 179 G N -0.116 108.626 108.800 -0.096 0.000 2.179 179 G HA2 -0.232 3.095 3.960 -1.054 0.000 0.220 179 G HA3 -0.232 3.095 3.960 -1.054 0.000 0.220 179 G C 0.113 175.014 174.900 0.003 0.000 0.990 179 G CA -0.303 44.770 45.100 -0.046 0.000 0.646 179 G HN 0.121 nan 8.290 nan 0.000 0.517 180 V N 2.527 122.467 119.914 0.045 0.000 2.529 180 V HA 0.158 3.646 4.120 -1.054 0.000 0.292 180 V C 0.569 176.726 176.094 0.105 0.000 1.028 180 V CA -0.312 62.050 62.300 0.103 0.000 1.074 180 V CB 0.757 32.712 31.823 0.219 0.000 0.958 180 V HN 0.398 nan 8.190 nan 0.000 0.481 181 N N 5.503 124.246 118.700 0.072 0.000 2.430 181 N HA 0.218 4.326 4.740 -1.054 0.000 0.265 181 N C -0.102 175.465 175.510 0.095 0.000 1.100 181 N CA -0.174 52.916 53.050 0.066 0.000 0.961 181 N CB 1.191 39.699 38.487 0.034 0.000 1.075 181 N HN 0.606 nan 8.380 nan 0.000 0.478 182 R N 2.119 122.697 120.500 0.130 0.000 2.343 182 R HA 0.418 4.126 4.340 -1.054 0.000 0.320 182 R C -1.449 174.917 176.300 0.110 0.000 0.956 182 R CA -0.543 55.661 56.100 0.173 0.000 0.836 182 R CB 0.808 31.293 30.300 0.308 0.000 1.151 182 R HN 0.194 nan 8.270 nan 0.000 0.450 183 V N 5.524 125.487 119.914 0.082 0.000 2.409 183 V HA 0.284 3.771 4.120 -1.054 0.000 0.291 183 V C -0.341 175.793 176.094 0.067 0.000 1.020 183 V CA -0.817 61.520 62.300 0.061 0.000 0.848 183 V CB 1.832 33.678 31.823 0.040 0.000 0.990 183 V HN 0.540 nan 8.190 nan 0.000 0.430 184 V N 4.982 124.937 119.914 0.068 0.000 2.334 184 V HA 0.597 4.085 4.120 -1.054 0.000 0.267 184 V C -0.228 175.893 176.094 0.045 0.000 1.040 184 V CA 0.276 62.615 62.300 0.065 0.000 0.866 184 V CB 0.913 32.776 31.823 0.068 0.000 1.019 184 V HN 1.013 nan 8.190 nan 0.000 0.468 185 D N 3.150 123.573 120.400 0.038 0.000 2.808 185 D HA 0.246 4.254 4.640 -1.054 0.000 0.294 185 D C -1.436 174.878 176.300 0.024 0.000 1.278 185 D CA -0.560 53.457 54.000 0.029 0.000 0.756 185 D CB 1.821 42.638 40.800 0.027 0.000 1.271 185 D HN 0.529 nan 8.370 nan 0.000 0.425 186 E N 1.052 121.263 120.200 0.018 0.000 2.241 186 E HA 0.506 4.224 4.350 -1.054 0.000 0.263 186 E C -0.930 175.675 176.600 0.009 0.000 0.882 186 E CA -0.786 55.622 56.400 0.013 0.000 0.769 186 E CB 1.650 31.357 29.700 0.011 0.000 1.185 186 E HN 0.203 nan 8.360 nan 0.000 0.415 187 V N 5.192 125.109 119.914 0.005 0.000 2.540 187 V HA -0.011 3.476 4.120 -1.054 0.000 0.297 187 V C 1.253 177.342 176.094 -0.008 0.000 1.024 187 V CA 0.388 62.687 62.300 -0.001 0.000 1.105 187 V CB 0.739 32.558 31.823 -0.007 0.000 0.938 187 V HN 0.712 nan 8.190 nan 0.000 0.482 188 V N -0.107 119.801 119.914 -0.010 0.000 3.455 188 V HA 0.446 3.933 4.120 -1.054 0.000 0.250 188 V C 0.243 176.325 176.094 -0.020 0.000 1.230 188 V CA 0.374 62.666 62.300 -0.013 0.000 1.105 188 V CB 0.492 32.310 31.823 -0.007 0.000 0.850 188 V HN 0.736 nan 8.190 nan 0.000 0.461 189 D N 0.095 120.480 120.400 -0.024 0.000 2.732 189 D HA 0.660 4.668 4.640 -1.054 0.000 0.229 189 D C -1.337 174.933 176.300 -0.051 0.000 1.152 189 D CA -0.140 53.839 54.000 -0.034 0.000 0.854 189 D CB 3.158 43.943 40.800 -0.025 0.000 1.590 189 D HN 0.063 nan 8.370 nan 0.000 0.468 190 V N 1.971 121.843 119.914 -0.070 0.000 2.444 190 V HA 0.430 3.918 4.120 -1.054 0.000 0.294 190 V C -0.223 175.813 176.094 -0.096 0.000 1.022 190 V CA -0.785 61.448 62.300 -0.111 0.000 0.850 190 V CB 1.654 33.390 31.823 -0.144 0.000 0.992 190 V HN 0.305 nan 8.190 nan 0.000 0.426 191 R N 4.330 124.772 120.500 -0.096 0.000 2.265 191 R HA 0.685 4.393 4.340 -1.054 0.000 0.319 191 R C -0.763 175.489 176.300 -0.080 0.000 1.006 191 R CA -0.227 55.833 56.100 -0.066 0.000 0.880 191 R CB 0.817 31.094 30.300 -0.038 0.000 1.077 191 R HN 0.643 nan 8.270 nan 0.000 0.454 192 L N 3.046 124.233 121.223 -0.059 0.000 2.331 192 L HA 0.469 4.177 4.340 -1.054 0.000 0.275 192 L C 0.415 177.282 176.870 -0.005 0.000 1.022 192 L CA -1.289 53.526 54.840 -0.042 0.000 0.812 192 L CB 1.391 43.422 42.059 -0.045 0.000 1.257 192 L HN 0.690 nan 8.230 nan 0.000 0.435 193 N N 0.859 119.575 118.700 0.027 0.000 2.327 193 N HA 0.022 4.129 4.740 -1.054 0.000 0.257 193 N C 0.332 175.863 175.510 0.035 0.000 1.281 193 N CA -0.421 52.650 53.050 0.035 0.000 0.942 193 N CB 0.160 38.675 38.487 0.046 0.000 1.199 193 N HN 0.388 nan 8.380 nan 0.000 0.532 194 N N -0.423 118.294 118.700 0.028 0.000 2.309 194 N HA -0.058 4.050 4.740 -1.054 0.000 0.182 194 N C 1.005 176.538 175.510 0.039 0.000 1.018 194 N CA 0.716 53.780 53.050 0.024 0.000 0.876 194 N CB -0.146 38.349 38.487 0.015 0.000 0.972 194 N HN 0.498 nan 8.380 nan 0.000 0.434 195 R N -0.434 120.103 120.500 0.062 0.000 2.307 195 R HA 0.108 3.816 4.340 -1.054 0.000 0.199 195 R C 0.870 177.272 176.300 0.170 0.000 1.000 195 R CA 0.700 56.863 56.100 0.105 0.000 1.023 195 R CB 0.069 30.421 30.300 0.087 0.000 0.908 195 R HN 0.231 nan 8.270 nan 0.000 0.473 196 G N 0.257 109.131 108.800 0.123 0.000 2.157 196 G HA2 -0.278 3.049 3.960 -1.054 0.000 0.239 196 G HA3 -0.278 3.049 3.960 -1.054 0.000 0.239 196 G C -0.326 174.577 174.900 0.005 0.000 0.982 196 G CA -0.326 44.803 45.100 0.048 0.000 0.650 196 G HN 0.241 nan 8.290 nan 0.000 0.527 197 Y N 0.400 120.662 120.300 -0.064 0.000 2.299 197 Y HA 0.566 4.483 4.550 -1.054 0.000 0.326 197 Y C 1.577 177.418 175.900 -0.098 0.000 1.164 197 Y CA -0.926 57.122 58.100 -0.088 0.000 1.234 197 Y CB 0.648 39.065 38.460 -0.071 0.000 1.219 197 Y HN 0.160 nan 8.280 nan 0.000 0.497 198 I N 2.731 123.252 120.570 -0.082 0.000 2.662 198 I HA -0.108 3.430 4.170 -1.054 0.000 0.285 198 I C 0.927 177.006 176.117 -0.063 0.000 1.161 198 I CA 0.575 61.743 61.300 -0.220 0.000 1.415 198 I CB 0.628 38.234 38.000 -0.657 0.000 1.385 198 I HN 0.739 nan 8.210 nan 0.000 0.552 199 S N 4.842 120.511 115.700 -0.051 0.000 2.387 199 S HA 0.031 3.868 4.470 -1.054 0.000 0.221 199 S C 0.197 174.849 174.600 0.088 0.000 1.041 199 S CA 0.663 58.892 58.200 0.049 0.000 0.959 199 S CB -0.029 63.188 63.200 0.030 0.000 0.843 199 S HN 0.921 nan 8.310 nan 0.000 0.488 200 N N -0.612 118.078 118.700 -0.017 0.000 3.127 200 N HA 0.341 4.448 4.740 -1.054 0.000 0.239 200 N C -1.873 173.608 175.510 -0.047 0.000 1.407 200 N CA -0.744 52.336 53.050 0.049 0.000 0.891 200 N CB 0.406 38.936 38.487 0.073 0.000 1.447 200 N HN 0.016 nan 8.380 nan 0.000 0.507 201 L N 0.058 121.290 121.223 0.016 0.000 2.329 201 L HA 0.639 4.347 4.340 -1.054 0.000 0.279 201 L C -0.951 175.926 176.870 0.013 0.000 1.014 201 L CA -1.223 53.609 54.840 -0.014 0.000 0.814 201 L CB 1.488 43.557 42.059 0.017 0.000 1.257 201 L HN 0.588 nan 8.230 nan 0.000 0.424 202 L N 2.917 124.138 121.223 -0.004 0.000 2.296 202 L HA 0.567 4.274 4.340 -1.054 0.000 0.286 202 L C 0.326 177.198 176.870 0.004 0.000 1.023 202 L CA 0.208 55.050 54.840 0.003 0.000 0.812 202 L CB 1.660 43.717 42.059 -0.003 0.000 1.223 202 L HN 0.752 nan 8.230 nan 0.000 0.421 203 T N 0.546 115.107 114.554 0.011 0.000 2.934 203 T HA 0.311 4.029 4.350 -1.054 0.000 0.283 203 T C 0.955 175.660 174.700 0.009 0.000 1.005 203 T CA -0.548 61.559 62.100 0.011 0.000 1.041 203 T CB 1.189 70.068 68.868 0.018 0.000 1.042 203 T HN 0.717 nan 8.240 nan 0.000 0.505 204 K N 0.296 120.701 120.400 0.008 0.000 2.152 204 K HA -0.118 3.570 4.320 -1.054 0.000 0.206 204 K C 1.703 178.308 176.600 0.009 0.000 1.048 204 K CA 1.560 57.852 56.287 0.007 0.000 0.933 204 K CB -0.045 32.459 32.500 0.007 0.000 0.721 204 K HN 0.746 nan 8.250 nan 0.000 0.447 205 E N -1.434 118.773 120.200 0.012 0.000 2.476 205 E HA 0.045 3.763 4.350 -1.054 0.000 0.191 205 E C 0.495 177.102 176.600 0.012 0.000 1.064 205 E CA 0.330 56.738 56.400 0.013 0.000 0.866 205 E CB 0.580 30.289 29.700 0.015 0.000 0.952 205 E HN 0.571 nan 8.360 nan 0.000 0.492 206 G N 1.901 110.708 108.800 0.012 0.000 2.176 206 G HA2 -0.281 3.046 3.960 -1.054 0.000 0.232 206 G HA3 -0.281 3.046 3.960 -1.054 0.000 0.232 206 G C 0.168 175.077 174.900 0.015 0.000 0.986 206 G CA -0.347 44.760 45.100 0.012 0.000 0.643 206 G HN 0.149 nan 8.290 nan 0.000 0.522 207 R N 0.561 121.072 120.500 0.018 0.000 2.539 207 R HA 0.506 4.213 4.340 -1.054 0.000 0.275 207 R C -0.324 175.991 176.300 0.026 0.000 1.077 207 R CA 0.410 56.523 56.100 0.023 0.000 1.097 207 R CB 0.600 30.916 30.300 0.026 0.000 1.018 207 R HN 0.136 nan 8.270 nan 0.000 0.483 208 T N 3.992 118.564 114.554 0.031 0.000 2.772 208 T HA 0.356 4.073 4.350 -1.054 0.000 0.288 208 T C -0.154 174.580 174.700 0.056 0.000 0.994 208 T CA -0.612 61.512 62.100 0.039 0.000 0.951 208 T CB 0.579 69.468 68.868 0.034 0.000 0.933 208 T HN 0.226 nan 8.240 nan 0.000 0.447 209 L N 3.622 124.894 121.223 0.081 0.000 2.295 209 L HA 0.554 4.261 4.340 -1.054 0.000 0.285 209 L C 0.434 177.417 176.870 0.188 0.000 1.035 209 L CA -0.715 54.194 54.840 0.115 0.000 0.806 209 L CB 1.354 43.491 42.059 0.131 0.000 1.214 209 L HN 0.556 nan 8.230 nan 0.000 0.426 210 E N 2.044 122.333 120.200 0.147 0.000 2.263 210 E HA 0.873 4.591 4.350 -1.054 0.000 0.264 210 E C -0.994 175.618 176.600 0.020 0.000 0.923 210 E CA -0.874 55.636 56.400 0.184 0.000 0.802 210 E CB 2.792 32.561 29.700 0.115 0.000 1.228 210 E HN 0.663 nan 8.360 nan 0.000 0.417 211 A N 1.040 123.800 122.820 -0.101 0.000 2.586 211 A HA 0.304 3.991 4.320 -1.054 0.000 0.290 211 A C -0.691 176.752 177.584 -0.235 0.000 1.086 211 A CA -0.642 51.155 52.037 -0.400 0.000 0.665 211 A CB 1.130 19.498 19.000 -1.053 0.000 1.279 211 A HN 0.608 nan 8.150 nan 0.000 0.423 212 D N -0.665 119.650 120.400 -0.142 0.000 2.213 212 D HA 0.146 4.153 4.640 -1.054 0.000 0.205 212 D C 0.031 176.418 176.300 0.145 0.000 0.961 212 D CA 1.312 55.352 54.000 0.065 0.000 0.853 212 D CB 0.360 41.205 40.800 0.075 0.000 0.967 212 D HN 0.297 nan 8.370 nan 0.000 0.496 213 L N -0.087 121.072 121.223 -0.107 0.000 2.431 213 L HA 0.424 4.132 4.340 -1.054 0.000 0.266 213 L C -1.796 174.864 176.870 -0.350 0.000 0.978 213 L CA -0.657 54.162 54.840 -0.035 0.000 0.822 213 L CB 1.938 44.005 42.059 0.014 0.000 1.310 213 L HN -0.322 nan 8.230 nan 0.000 0.409 214 F N 5.454 125.372 119.950 -0.054 0.000 2.482 214 F HA 0.605 4.500 4.527 -1.054 0.000 0.331 214 F C -0.228 175.500 175.800 -0.120 0.000 1.115 214 F CA -0.706 57.249 58.000 -0.074 0.000 0.955 214 F CB 1.803 40.758 39.000 -0.074 0.000 1.136 214 F HN 0.140 nan 8.300 nan 0.000 0.452 215 I N 2.637 123.239 120.570 0.053 0.000 2.354 215 I HA 0.161 3.699 4.170 -1.054 0.000 0.286 215 I C -0.462 175.661 176.117 0.010 0.000 1.007 215 I CA -0.585 60.704 61.300 -0.019 0.000 1.167 215 I CB 1.122 39.093 38.000 -0.048 0.000 1.320 215 I HN 0.489 nan 8.210 nan 0.000 0.458 216 D N 6.179 126.580 120.400 0.003 0.000 2.374 216 D HA 0.162 4.169 4.640 -1.054 0.000 0.240 216 D C -0.128 176.173 176.300 0.000 0.000 1.229 216 D CA -0.060 53.943 54.000 0.004 0.000 0.895 216 D CB 0.623 41.423 40.800 0.001 0.000 1.046 216 D HN 0.495 nan 8.370 nan 0.000 0.498 217 C N 2.911 122.205 119.300 -0.011 0.000 2.557 217 C HA 0.127 3.954 4.460 -1.054 0.000 0.281 217 C C 1.863 176.851 174.990 -0.004 0.000 1.490 217 C CA -0.377 58.636 59.018 -0.009 0.000 1.771 217 C CB -1.466 26.251 27.740 -0.039 0.000 2.887 217 C HN 0.651 nan 8.230 nan 0.000 0.527 218 S N 0.185 115.885 115.700 0.000 0.000 2.607 218 S HA 0.402 4.240 4.470 -1.054 0.000 0.224 218 S C 1.131 175.738 174.600 0.010 0.000 0.969 218 S CA 0.735 58.936 58.200 0.001 0.000 0.927 218 S CB -0.121 63.075 63.200 -0.008 0.000 0.772 218 S HN 1.197 nan 8.310 nan 0.000 0.533 219 G N 1.690 110.504 108.800 0.023 0.000 2.568 219 G HA2 -0.270 3.058 3.960 -1.054 0.000 0.222 219 G HA3 -0.270 3.058 3.960 -1.054 0.000 0.222 219 G C 0.501 175.407 174.900 0.010 0.000 1.321 219 G CA -0.071 45.047 45.100 0.031 0.000 0.893 219 G HN 0.299 nan 8.290 nan 0.000 0.569 220 M N 0.988 120.583 119.600 -0.009 0.000 2.358 220 M HA -0.071 3.777 4.480 -1.054 0.000 0.264 220 M C 2.615 178.866 176.300 -0.083 0.000 1.064 220 M CA 2.091 57.358 55.300 -0.055 0.000 1.093 220 M CB -0.374 32.176 32.600 -0.083 0.000 1.401 220 M HN 0.655 nan 8.290 nan 0.000 0.440 221 R N 0.994 121.461 120.500 -0.054 0.000 2.237 221 R HA 0.030 3.738 4.340 -1.054 0.000 0.219 221 R C 0.997 177.267 176.300 -0.051 0.000 1.080 221 R CA 0.949 57.014 56.100 -0.058 0.000 0.995 221 R CB -0.921 29.355 30.300 -0.039 0.000 0.875 221 R HN 0.346 nan 8.270 nan 0.000 0.462 222 G N 2.643 111.423 108.800 -0.034 0.000 2.395 222 G HA2 -0.279 3.049 3.960 -1.054 0.000 0.292 222 G HA3 -0.279 3.049 3.960 -1.054 0.000 0.292 222 G C 0.516 175.400 174.900 -0.026 0.000 0.953 222 G CA 0.530 45.618 45.100 -0.019 0.000 1.207 222 G HN 0.431 nan 8.290 nan 0.000 0.503 223 L N -0.505 120.701 121.223 -0.029 0.000 2.034 223 L HA -0.174 3.534 4.340 -1.054 0.000 0.217 223 L C 2.623 179.463 176.870 -0.051 0.000 1.077 223 L CA 2.784 57.602 54.840 -0.037 0.000 0.769 223 L CB -0.229 41.810 42.059 -0.033 0.000 0.890 223 L HN 0.524 nan 8.230 nan 0.000 0.435 224 L N -2.258 118.933 121.223 -0.053 0.000 2.189 224 L HA -0.011 3.696 4.340 -1.054 0.000 0.199 224 L C 2.382 179.212 176.870 -0.067 0.000 1.074 224 L CA 0.585 55.375 54.840 -0.083 0.000 0.783 224 L CB -0.535 41.465 42.059 -0.097 0.000 0.955 224 L HN 0.223 nan 8.230 nan 0.000 0.460 225 I N 0.617 121.165 120.570 -0.035 0.000 2.252 225 I HA -0.211 3.326 4.170 -1.054 0.000 0.245 225 I C 1.831 177.944 176.117 -0.007 0.000 1.102 225 I CA 1.828 63.119 61.300 -0.015 0.000 1.385 225 I CB -0.281 37.731 38.000 0.019 0.000 1.064 225 I HN 0.240 nan 8.210 nan 0.000 0.414 226 N N -1.050 117.648 118.700 -0.004 0.000 2.322 226 N HA -0.035 4.073 4.740 -1.054 0.000 0.186 226 N C 1.737 177.237 175.510 -0.016 0.000 1.037 226 N CA 0.663 53.715 53.050 0.003 0.000 0.869 226 N CB -0.116 38.372 38.487 0.002 0.000 1.036 226 N HN 0.304 nan 8.380 nan 0.000 0.439 227 Q N 0.517 120.300 119.800 -0.029 0.000 2.049 227 Q HA 0.072 3.780 4.340 -1.054 0.000 0.198 227 Q C 2.016 177.990 176.000 -0.042 0.000 0.971 227 Q CA 1.466 57.249 55.803 -0.034 0.000 0.833 227 Q CB -0.011 28.704 28.738 -0.038 0.000 0.896 227 Q HN 0.357 nan 8.270 nan 0.000 0.434 228 A N 0.402 123.187 122.820 -0.058 0.000 1.878 228 A HA -0.003 3.684 4.320 -1.054 0.000 0.213 228 A C 1.880 179.421 177.584 -0.072 0.000 1.192 228 A CA 0.729 52.722 52.037 -0.073 0.000 0.619 228 A CB -0.349 18.588 19.000 -0.106 0.000 0.837 228 A HN 0.252 nan 8.150 nan 0.000 0.446 229 L N -0.783 120.396 121.223 -0.074 0.000 2.558 229 L HA 0.042 3.750 4.340 -1.054 0.000 0.225 229 L C 0.181 177.023 176.870 -0.046 0.000 1.128 229 L CA 0.283 55.079 54.840 -0.074 0.000 0.868 229 L CB -0.104 41.900 42.059 -0.091 0.000 1.006 229 L HN 0.362 nan 8.230 nan 0.000 0.454 230 K N 0.108 120.490 120.400 -0.030 0.000 3.069 230 K HA -0.228 3.460 4.320 -1.054 0.000 0.267 230 K C 0.156 176.755 176.600 -0.001 0.000 1.082 230 K CA 0.465 56.745 56.287 -0.013 0.000 0.782 230 K CB -1.631 30.860 32.500 -0.014 0.000 1.230 230 K HN 0.219 nan 8.250 nan 0.000 0.488 231 E N 1.839 122.040 120.200 0.003 0.000 2.366 231 E HA 0.094 3.812 4.350 -1.054 0.000 0.266 231 E C -2.399 174.228 176.600 0.045 0.000 1.015 231 E CA -1.944 54.465 56.400 0.016 0.000 0.906 231 E CB 0.556 30.267 29.700 0.019 0.000 0.979 231 E HN 0.007 nan 8.360 nan 0.000 0.443 232 P HA 0.054 nan 4.420 nan 0.000 0.268 232 P C -1.091 176.269 177.300 0.099 0.000 1.205 232 P CA 0.039 63.178 63.100 0.065 0.000 0.771 232 P CB 0.259 31.977 31.700 0.031 0.000 0.858 233 F N 3.734 123.678 119.950 -0.011 0.000 2.410 233 F HA 0.433 4.328 4.527 -1.054 0.000 0.349 233 F C -0.067 175.731 175.800 -0.002 0.000 1.117 233 F CA -0.769 57.222 58.000 -0.016 0.000 1.104 233 F CB 0.421 39.419 39.000 -0.004 0.000 1.122 233 F HN 0.144 nan 8.300 nan 0.000 0.483 234 I N 5.995 126.220 120.570 -0.575 0.000 2.294 234 I HA 0.074 3.611 4.170 -1.054 0.000 0.295 234 I C -0.057 175.815 176.117 -0.408 0.000 1.098 234 I CA -0.344 60.748 61.300 -0.347 0.000 1.277 234 I CB 0.072 37.905 38.000 -0.277 0.000 1.434 234 I HN 0.492 nan 8.210 nan 0.000 0.498 235 D N 7.382 127.782 120.400 0.001 0.000 2.417 235 D HA 0.071 4.079 4.640 -1.054 0.000 0.250 235 D C 0.168 176.573 176.300 0.175 0.000 1.166 235 D CA 0.358 54.484 54.000 0.209 0.000 0.881 235 D CB 0.960 41.919 40.800 0.266 0.000 1.164 235 D HN 0.456 nan 8.370 nan 0.000 0.467 236 M N 2.451 122.195 119.600 0.240 0.000 2.771 236 M HA 0.001 3.849 4.480 -1.054 0.000 0.341 236 M C 1.474 178.002 176.300 0.379 0.000 1.226 236 M CA -0.314 55.186 55.300 0.333 0.000 0.955 236 M CB 0.532 33.263 32.600 0.219 0.000 1.318 236 M HN 0.322 nan 8.290 nan 0.000 0.514 237 S N -0.566 115.308 115.700 0.290 0.000 2.547 237 S HA -0.118 3.720 4.470 -1.054 0.000 0.235 237 S C 1.179 175.871 174.600 0.155 0.000 0.980 237 S CA 1.033 59.373 58.200 0.234 0.000 0.941 237 S CB -0.439 62.880 63.200 0.200 0.000 0.763 237 S HN 0.570 nan 8.310 nan 0.000 0.532 238 D N 0.150 120.636 120.400 0.144 0.000 2.317 238 D HA -0.084 3.924 4.640 -1.054 0.000 0.211 238 D C 1.170 177.434 176.300 -0.060 0.000 0.966 238 D CA 0.666 54.667 54.000 0.003 0.000 0.876 238 D CB -0.561 40.190 40.800 -0.081 0.000 0.927 238 D HN 0.587 nan 8.370 nan 0.000 0.519 239 Y N 0.113 120.468 120.300 0.091 0.000 2.441 239 Y HA 0.358 4.276 4.550 -1.053 0.000 0.288 239 Y C 1.023 176.987 175.900 0.106 0.000 1.118 239 Y CA 0.070 58.234 58.100 0.108 0.000 1.215 239 Y CB 0.687 39.228 38.460 0.137 0.000 1.118 239 Y HN -0.182 nan 8.280 nan 0.000 0.547 240 L N 0.020 121.411 121.223 0.281 0.000 2.436 240 L HA 0.286 3.993 4.340 -1.054 0.000 0.268 240 L C 0.022 176.993 176.870 0.168 0.000 0.974 240 L CA -0.356 54.591 54.840 0.179 0.000 0.826 240 L CB 2.572 44.795 42.059 0.273 0.000 1.291 240 L HN 0.024 nan 8.230 nan 0.000 0.406 241 L N 0.546 121.809 121.223 0.066 0.000 2.307 241 L HA 0.128 3.836 4.340 -1.054 0.000 0.211 241 L C 0.549 177.604 176.870 0.308 0.000 1.099 241 L CA 0.290 55.239 54.840 0.182 0.000 0.816 241 L CB 0.144 42.285 42.059 0.137 0.000 0.952 241 L HN 0.547 nan 8.230 nan 0.000 0.455 242 C N 1.817 121.318 119.300 0.336 0.000 2.601 242 C HA 0.134 3.962 4.460 -1.054 0.000 0.409 242 C C 1.031 176.181 174.990 0.268 0.000 1.293 242 C CA -0.390 58.825 59.018 0.328 0.000 2.101 242 C CB 0.281 28.306 27.740 0.475 0.000 2.639 242 C HN 0.538 nan 8.230 nan 0.000 0.592 243 D N -0.443 119.836 120.400 -0.201 0.000 2.538 243 D HA 0.118 4.125 4.640 -1.054 0.000 0.241 243 D C -0.206 175.224 176.300 -1.449 0.000 1.297 243 D CA 0.009 53.653 54.000 -0.593 0.000 0.804 243 D CB -0.078 40.580 40.800 -0.237 0.000 1.122 243 D HN 0.461 nan 8.370 nan 0.000 0.519 244 S N -0.573 114.233 115.700 -1.489 0.000 2.570 244 S HA 0.881 4.719 4.470 -1.054 0.000 0.270 244 S C -1.231 172.800 174.600 -0.947 0.000 1.149 244 S CA -0.692 56.656 58.200 -1.420 0.000 0.837 244 S CB 2.082 64.218 63.200 -1.775 0.000 1.124 244 S HN 0.469 nan 8.310 nan 0.000 0.465 245 A N 0.590 123.134 122.820 -0.459 0.000 2.515 245 A HA 0.862 4.550 4.320 -1.054 0.000 0.298 245 A C -1.481 176.124 177.584 0.034 0.000 1.059 245 A CA -0.825 51.186 52.037 -0.043 0.000 0.698 245 A CB 1.735 20.898 19.000 0.273 0.000 1.289 245 A HN 1.087 nan 8.150 nan 0.000 0.404 246 V N 1.469 121.360 119.914 -0.038 0.000 2.407 246 V HA 0.797 4.285 4.120 -1.054 0.000 0.291 246 V C -0.036 175.632 176.094 -0.710 0.000 1.018 246 V CA 0.334 62.472 62.300 -0.270 0.000 0.842 246 V CB 0.867 32.538 31.823 -0.254 0.000 0.996 246 V HN 1.867 nan 8.190 nan 0.000 0.426 247 A N 4.867 127.408 122.820 -0.464 0.000 2.423 247 A HA 0.991 4.678 4.320 -1.054 0.000 0.304 247 A C -0.398 177.089 177.584 -0.161 0.000 1.104 247 A CA -0.189 51.609 52.037 -0.398 0.000 0.757 247 A CB 2.342 21.338 19.000 -0.008 0.000 1.313 247 A HN 1.231 nan 8.150 nan 0.000 0.423 248 S N -1.397 114.317 115.700 0.023 0.000 2.703 248 S HA 0.769 4.607 4.470 -1.054 0.000 0.273 248 S C -1.417 173.233 174.600 0.083 0.000 1.178 248 S CA 0.223 58.493 58.200 0.116 0.000 0.838 248 S CB 1.263 64.604 63.200 0.235 0.000 1.178 248 S HN 2.223 nan 8.310 nan 0.000 0.494 249 A N 1.077 123.894 122.820 -0.004 0.000 2.355 249 A HA 0.814 4.501 4.320 -1.054 0.000 0.317 249 A C -1.350 176.060 177.584 -0.291 0.000 1.094 249 A CA -0.506 51.458 52.037 -0.122 0.000 0.764 249 A CB 1.427 20.394 19.000 -0.055 0.000 1.230 249 A HN 0.814 nan 8.150 nan 0.000 0.448 250 V N 3.300 122.832 119.914 -0.636 0.000 2.487 250 V HA 0.405 3.893 4.120 -1.054 0.000 0.298 250 V C -2.499 173.181 176.094 -0.690 0.000 1.028 250 V CA -1.853 59.977 62.300 -0.785 0.000 0.860 250 V CB 1.725 32.740 31.823 -1.347 0.000 0.991 250 V HN 0.791 nan 8.190 nan 0.000 0.427 251 P HA 0.138 nan 4.420 nan 0.000 0.267 251 P C -0.848 176.340 177.300 -0.188 0.000 1.200 251 P CA 0.117 63.087 63.100 -0.217 0.000 0.772 251 P CB 0.446 32.072 31.700 -0.123 0.000 0.855 252 N N 1.007 119.661 118.700 -0.077 0.000 2.284 252 N HA 0.183 4.291 4.740 -1.054 0.000 0.300 252 N C -1.178 174.325 175.510 -0.013 0.000 1.047 252 N CA -0.559 52.503 53.050 0.021 0.000 0.821 252 N CB 0.806 39.362 38.487 0.114 0.000 1.337 252 N HN 0.161 nan 8.380 nan 0.000 0.482 253 D N 2.193 122.583 120.400 -0.017 0.000 2.558 253 D HA 0.111 4.119 4.640 -1.054 0.000 0.221 253 D C 0.042 176.263 176.300 -0.130 0.000 1.143 253 D CA -0.071 53.896 54.000 -0.055 0.000 1.010 253 D CB 0.159 40.938 40.800 -0.035 0.000 1.068 253 D HN 0.472 nan 8.370 nan 0.000 0.511 254 D N 1.939 122.223 120.400 -0.194 0.000 2.133 254 D HA -0.183 3.825 4.640 -1.054 0.000 0.195 254 D C 1.851 177.657 176.300 -0.824 0.000 0.997 254 D CA 1.349 55.077 54.000 -0.453 0.000 0.840 254 D CB 0.004 40.561 40.800 -0.405 0.000 0.947 254 D HN 0.514 nan 8.370 nan 0.000 0.452 255 A N 1.010 123.485 122.820 -0.574 0.000 1.930 255 A HA -0.188 3.499 4.320 -1.054 0.000 0.217 255 A C 2.151 179.615 177.584 -0.199 0.000 1.175 255 A CA 1.848 53.659 52.037 -0.376 0.000 0.627 255 A CB -0.432 18.523 19.000 -0.075 0.000 0.815 255 A HN 0.329 nan 8.150 nan 0.000 0.443 256 R N -1.434 118.979 120.500 -0.144 0.000 2.140 256 R HA 0.019 3.727 4.340 -1.054 0.000 0.213 256 R C 0.311 176.563 176.300 -0.080 0.000 1.059 256 R CA 1.450 57.503 56.100 -0.078 0.000 1.000 256 R CB -0.193 30.083 30.300 -0.040 0.000 0.910 256 R HN 0.262 nan 8.270 nan 0.000 0.455 257 D N 0.275 120.607 120.400 -0.113 0.000 2.407 257 D HA 0.191 4.199 4.640 -1.054 0.000 0.208 257 D C 0.684 176.930 176.300 -0.089 0.000 1.083 257 D CA 0.984 54.939 54.000 -0.074 0.000 0.844 257 D CB 1.059 41.833 40.800 -0.044 0.000 0.967 257 D HN 0.467 nan 8.370 nan 0.000 0.506 258 G N 0.531 109.226 108.800 -0.175 0.000 2.796 258 G HA2 -0.223 3.105 3.960 -1.054 0.000 0.226 258 G HA3 -0.223 3.105 3.960 -1.054 0.000 0.226 258 G C -0.434 174.423 174.900 -0.071 0.000 1.381 258 G CA -0.370 44.659 45.100 -0.119 0.000 0.867 258 G HN 0.146 nan 8.290 nan 0.000 0.552 259 V N 0.709 120.642 119.914 0.032 0.000 2.407 259 V HA 0.420 3.908 4.120 -1.054 0.000 0.291 259 V C 0.346 176.430 176.094 -0.017 0.000 1.018 259 V CA -0.589 61.733 62.300 0.036 0.000 0.842 259 V CB 1.490 33.398 31.823 0.141 0.000 0.996 259 V HN 0.752 nan 8.190 nan 0.000 0.426 260 E N 6.957 127.061 120.200 -0.161 0.000 2.351 260 E HA 0.113 3.830 4.350 -1.054 0.000 0.266 260 E C -1.951 174.453 176.600 -0.326 0.000 1.031 260 E CA -1.334 54.812 56.400 -0.424 0.000 0.911 260 E CB 0.866 30.038 29.700 -0.879 0.000 0.986 260 E HN 0.472 nan 8.360 nan 0.000 0.446 261 P HA -0.004 nan 4.420 nan 0.000 0.246 261 P C -1.518 175.892 177.300 0.184 0.000 1.686 261 P CA 0.270 63.413 63.100 0.073 0.000 0.867 261 P CB -0.602 31.166 31.700 0.113 0.000 1.733 262 Y N -4.819 115.625 120.300 0.241 0.000 2.687 262 Y HA 0.475 4.393 4.550 -1.055 0.000 0.338 262 Y C -0.764 175.326 175.900 0.317 0.000 1.189 262 Y CA -1.341 56.893 58.100 0.224 0.000 1.097 262 Y CB -0.115 38.432 38.460 0.144 0.000 1.342 262 Y HN -0.374 nan 8.280 nan 0.000 0.461 263 T N 2.216 117.059 114.554 0.482 0.000 2.889 263 T HA 0.575 4.292 4.350 -1.054 0.000 0.291 263 T C -0.344 174.508 174.700 0.254 0.000 0.995 263 T CA -0.468 61.802 62.100 0.284 0.000 1.092 263 T CB 0.913 69.930 68.868 0.249 0.000 0.954 263 T HN 0.635 nan 8.240 nan 0.000 0.506 264 S N 1.696 117.520 115.700 0.207 0.000 2.537 264 S HA 0.601 4.439 4.470 -1.054 0.000 0.301 264 S C -0.197 174.507 174.600 0.173 0.000 1.092 264 S CA -0.831 57.453 58.200 0.140 0.000 1.048 264 S CB 1.632 64.950 63.200 0.197 0.000 1.053 264 S HN 0.665 nan 8.310 nan 0.000 0.501 265 S N 2.515 118.206 115.700 -0.015 0.000 2.640 265 S HA 0.575 4.413 4.470 -1.054 0.000 0.320 265 S C -0.854 174.057 174.600 0.518 0.000 1.097 265 S CA -0.724 57.656 58.200 0.300 0.000 1.092 265 S CB -0.266 62.728 63.200 -0.343 0.000 0.988 265 S HN 0.589 nan 8.310 nan 0.000 0.470 266 I N 4.500 125.438 120.570 0.614 0.000 2.328 266 I HA 0.443 3.981 4.170 -1.054 0.000 0.287 266 I C 0.595 176.926 176.117 0.357 0.000 1.012 266 I CA -0.707 60.819 61.300 0.375 0.000 1.195 266 I CB 1.403 39.497 38.000 0.156 0.000 1.350 266 I HN 0.743 nan 8.210 nan 0.000 0.464 267 A N 8.216 131.125 122.820 0.148 0.000 2.450 267 A HA 0.589 4.277 4.320 -1.054 0.000 0.255 267 A C 0.218 177.812 177.584 0.017 0.000 1.096 267 A CA -0.073 51.892 52.037 -0.119 0.000 0.778 267 A CB 0.342 18.828 19.000 -0.857 0.000 1.031 267 A HN 0.645 nan 8.150 nan 0.000 0.494 268 M N 1.339 121.010 119.600 0.119 0.000 2.734 268 M HA 0.297 4.145 4.480 -1.054 0.000 0.264 268 M C 0.779 177.217 176.300 0.230 0.000 1.080 268 M CA -0.808 54.482 55.300 -0.017 0.000 0.981 268 M CB -0.106 32.242 32.600 -0.420 0.000 1.514 268 M HN 0.709 nan 8.290 nan 0.000 0.569 269 N N 0.262 119.044 118.700 0.137 0.000 2.216 269 N HA -0.013 4.095 4.740 -1.054 0.000 0.183 269 N C 0.240 175.784 175.510 0.056 0.000 1.017 269 N CA 0.960 54.140 53.050 0.217 0.000 0.861 269 N CB 0.128 38.694 38.487 0.132 0.000 0.986 269 N HN 0.402 nan 8.380 nan 0.000 0.428 270 S N -0.558 115.052 115.700 -0.151 0.000 2.835 270 S HA 0.599 4.436 4.470 -1.054 0.000 0.248 270 S C 0.389 174.226 174.600 -1.272 0.000 1.070 270 S CA -0.181 57.552 58.200 -0.778 0.000 1.090 270 S CB 1.159 64.235 63.200 -0.207 0.000 0.978 270 S HN 0.568 nan 8.310 nan 0.000 0.510 271 G N 1.503 109.739 108.800 -0.939 0.000 2.403 271 G HA2 0.287 3.615 3.960 -1.054 0.000 0.223 271 G HA3 0.287 3.615 3.960 -1.054 0.000 0.223 271 G C -2.162 173.003 174.900 0.441 0.000 1.287 271 G CA -0.309 44.682 45.100 -0.182 0.000 0.982 271 G HN 0.430 nan 8.290 nan 0.000 0.471 272 W N -0.585 120.992 121.300 0.462 0.000 3.137 272 W HA 0.749 4.777 4.660 -1.053 0.000 0.324 272 W C -1.445 175.348 176.519 0.457 0.000 1.253 272 W CA -0.863 56.722 57.345 0.401 0.000 1.183 272 W CB 0.795 30.627 29.460 0.621 0.000 1.424 272 W HN 0.722 nan 8.180 nan 0.000 0.566 273 T N 2.611 117.402 114.554 0.395 0.000 2.797 273 T HA 0.364 4.081 4.350 -1.054 0.000 0.279 273 T C -0.614 174.369 174.700 0.472 0.000 0.991 273 T CA -0.172 62.055 62.100 0.211 0.000 0.979 273 T CB 0.909 69.879 68.868 0.171 0.000 0.943 273 T HN 0.398 nan 8.240 nan 0.000 0.444 274 W N 2.867 124.332 121.300 0.274 0.000 2.303 274 W HA 0.732 4.761 4.660 -1.052 0.000 0.334 274 W C -0.386 176.364 176.519 0.385 0.000 1.197 274 W CA -1.165 56.444 57.345 0.440 0.000 1.262 274 W CB 0.515 30.188 29.460 0.356 0.000 1.153 274 W HN 0.462 nan 8.180 nan 0.000 0.596 275 K N 3.448 124.198 120.400 0.582 0.000 2.471 275 K HA 0.523 4.210 4.320 -1.054 0.000 0.252 275 K C -1.702 175.043 176.600 0.242 0.000 0.938 275 K CA -0.749 55.743 56.287 0.342 0.000 0.796 275 K CB 1.118 33.664 32.500 0.077 0.000 1.161 275 K HN 0.778 nan 8.250 nan 0.000 0.425 276 I N 6.539 127.233 120.570 0.207 0.000 2.563 276 I HA 0.258 3.796 4.170 -1.054 0.000 0.276 276 I C -2.390 173.613 176.117 -0.190 0.000 1.074 276 I CA -2.286 58.904 61.300 -0.184 0.000 1.124 276 I CB 1.755 39.690 38.000 -0.108 0.000 1.225 276 I HN 0.362 nan 8.210 nan 0.000 0.482 277 P HA 0.289 nan 4.420 nan 0.000 0.271 277 P C -0.578 176.765 177.300 0.070 0.000 1.216 277 P CA 0.013 63.103 63.100 -0.018 0.000 0.776 277 P CB 0.719 32.386 31.700 -0.055 0.000 0.881 278 M N 0.816 120.484 119.600 0.113 0.000 2.907 278 M HA 0.435 4.283 4.480 -1.054 0.000 0.282 278 M C -0.373 175.996 176.300 0.114 0.000 1.259 278 M CA -1.268 54.111 55.300 0.131 0.000 0.753 278 M CB 0.707 33.384 32.600 0.128 0.000 1.744 278 M HN -0.027 nan 8.290 nan 0.000 0.434 279 L N 1.771 123.057 121.223 0.106 0.000 2.462 279 L HA 0.248 3.956 4.340 -1.054 0.000 0.272 279 L C 1.124 178.044 176.870 0.084 0.000 1.166 279 L CA 1.260 56.168 54.840 0.114 0.000 0.880 279 L CB 0.379 42.498 42.059 0.100 0.000 1.142 279 L HN 1.145 nan 8.230 nan 0.000 0.473 280 G N 3.598 112.445 108.800 0.077 0.000 2.253 280 G HA2 -0.277 3.051 3.960 -1.054 0.000 0.251 280 G HA3 -0.277 3.051 3.960 -1.054 0.000 0.251 280 G C 0.186 175.087 174.900 0.000 0.000 0.998 280 G CA 0.444 45.566 45.100 0.038 0.000 0.621 280 G HN 0.773 nan 8.290 nan 0.000 0.524 281 R N -1.078 119.428 120.500 0.009 0.000 2.664 281 R HA 0.616 4.324 4.340 -1.054 0.000 0.266 281 R C -0.863 175.440 176.300 0.005 0.000 1.046 281 R CA -0.758 55.298 56.100 -0.072 0.000 0.885 281 R CB 0.493 30.737 30.300 -0.093 0.000 1.254 281 R HN 0.842 nan 8.270 nan 0.000 0.465 282 F N -0.338 119.538 119.950 -0.123 0.000 2.508 282 F HA 0.815 4.710 4.527 -1.054 0.000 0.325 282 F C 0.174 175.919 175.800 -0.091 0.000 1.090 282 F CA -1.049 56.871 58.000 -0.132 0.000 0.945 282 F CB 1.704 40.574 39.000 -0.217 0.000 1.156 282 F HN 0.688 nan 8.300 nan 0.000 0.463 283 G N 0.793 109.702 108.800 0.182 0.000 2.444 283 G HA2 0.453 3.781 3.960 -1.054 0.000 0.268 283 G HA3 0.453 3.781 3.960 -1.054 0.000 0.268 283 G C -1.180 173.965 174.900 0.409 0.000 1.203 283 G CA -0.494 44.760 45.100 0.256 0.000 0.835 283 G HN 0.877 nan 8.290 nan 0.000 0.543 284 S N -0.369 115.470 115.700 0.231 0.000 2.533 284 S HA 0.784 4.622 4.470 -1.054 0.000 0.271 284 S C -0.342 173.869 174.600 -0.648 0.000 1.143 284 S CA -0.086 58.048 58.200 -0.110 0.000 0.891 284 S CB 1.614 64.932 63.200 0.197 0.000 1.105 284 S HN 1.441 nan 8.310 nan 0.000 0.468 285 G N 2.530 110.217 108.800 -1.855 0.000 2.719 285 G HA2 0.474 3.801 3.960 -1.054 0.000 0.298 285 G HA3 0.474 3.801 3.960 -1.054 0.000 0.298 285 G C -1.962 172.409 174.900 -0.881 0.000 1.433 285 G CA -0.441 43.573 45.100 -1.809 0.000 1.034 285 G HN 0.598 nan 8.290 nan 0.000 0.517 286 Y N 3.767 123.723 120.300 -0.574 0.000 2.486 286 Y HA 0.464 4.382 4.550 -1.054 0.000 0.348 286 Y C -0.202 175.638 175.900 -0.100 0.000 1.000 286 Y CA -1.206 56.780 58.100 -0.190 0.000 1.253 286 Y CB 0.872 39.322 38.460 -0.017 0.000 1.140 286 Y HN 0.244 nan 8.280 nan 0.000 0.526 287 V N 9.706 129.649 119.914 0.048 0.000 2.432 287 V HA 0.286 3.773 4.120 -1.054 0.000 0.271 287 V C -0.252 175.870 176.094 0.047 0.000 1.046 287 V CA -0.198 62.100 62.300 -0.004 0.000 0.945 287 V CB -0.342 31.353 31.823 -0.214 0.000 0.992 287 V HN 0.607 nan 8.190 nan 0.000 0.471 288 F N 2.273 122.073 119.950 -0.250 0.000 2.643 288 F HA 0.790 4.684 4.527 -1.054 0.000 0.314 288 F C -0.271 175.418 175.800 -0.186 0.000 1.096 288 F CA -1.090 56.676 58.000 -0.389 0.000 0.953 288 F CB 1.968 40.446 39.000 -0.870 0.000 1.345 288 F HN 0.275 nan 8.300 nan 0.000 0.468 289 S N 0.656 116.382 115.700 0.044 0.000 2.422 289 S HA 0.318 4.156 4.470 -1.054 0.000 0.308 289 S C 0.752 175.479 174.600 0.213 0.000 1.097 289 S CA -0.021 58.277 58.200 0.164 0.000 1.099 289 S CB 0.783 64.277 63.200 0.491 0.000 0.976 289 S HN 1.025 nan 8.310 nan 0.000 0.471 290 S N 3.871 119.580 115.700 0.014 0.000 2.507 290 S HA -0.065 3.772 4.470 -1.054 0.000 0.235 290 S C 1.247 175.777 174.600 -0.117 0.000 0.988 290 S CA 0.455 58.647 58.200 -0.013 0.000 0.944 290 S CB -0.613 62.494 63.200 -0.155 0.000 0.762 290 S HN 0.888 nan 8.310 nan 0.000 0.526 291 H N -0.292 118.770 119.070 -0.013 0.000 2.495 291 H HA 0.127 4.051 4.556 -1.054 0.000 0.287 291 H C 0.650 175.693 175.328 -0.475 0.000 1.033 291 H CA 1.173 57.074 56.048 -0.245 0.000 1.307 291 H CB -0.047 29.522 29.762 -0.321 0.000 1.401 291 H HN 0.585 nan 8.280 nan 0.000 0.555 292 F N -0.733 119.317 119.950 0.167 0.000 2.740 292 F HA 0.170 4.064 4.527 -1.054 0.000 0.304 292 F C 0.933 176.768 175.800 0.057 0.000 1.098 292 F CA 0.157 58.235 58.000 0.129 0.000 1.258 292 F CB 1.046 40.162 39.000 0.194 0.000 1.061 292 F HN -0.185 nan 8.300 nan 0.000 0.598 293 T N -0.087 114.569 114.554 0.169 0.000 2.933 293 T HA 0.438 4.155 4.350 -1.054 0.000 0.305 293 T C -0.367 174.327 174.700 -0.010 0.000 1.092 293 T CA -0.669 61.453 62.100 0.038 0.000 1.008 293 T CB 1.042 69.880 68.868 -0.050 0.000 1.102 293 T HN 0.085 nan 8.240 nan 0.000 0.469 294 S N 3.429 119.093 115.700 -0.061 0.000 2.593 294 S HA 0.278 4.116 4.470 -1.054 0.000 0.269 294 S C 1.416 175.910 174.600 -0.176 0.000 1.334 294 S CA -0.481 57.679 58.200 -0.066 0.000 1.015 294 S CB 0.813 63.975 63.200 -0.062 0.000 0.912 294 S HN 0.871 nan 8.310 nan 0.000 0.541 295 R N 0.447 120.903 120.500 -0.073 0.000 2.127 295 R HA -0.156 3.552 4.340 -1.054 0.000 0.238 295 R C 1.609 177.775 176.300 -0.224 0.000 1.134 295 R CA 1.927 57.938 56.100 -0.147 0.000 0.975 295 R CB -0.635 29.706 30.300 0.069 0.000 0.865 295 R HN 0.892 nan 8.270 nan 0.000 0.447 296 D N -0.024 120.298 120.400 -0.131 0.000 2.092 296 D HA -0.226 3.782 4.640 -1.054 0.000 0.193 296 D C 1.848 178.080 176.300 -0.114 0.000 0.994 296 D CA 1.401 55.344 54.000 -0.096 0.000 0.828 296 D CB -0.045 40.720 40.800 -0.058 0.000 0.963 296 D HN 0.254 nan 8.370 nan 0.000 0.450 297 Q N -0.675 119.046 119.800 -0.132 0.000 2.119 297 Q HA -0.108 3.599 4.340 -1.054 0.000 0.201 297 Q C 2.049 177.964 176.000 -0.142 0.000 0.972 297 Q CA 1.246 56.985 55.803 -0.107 0.000 0.847 297 Q CB -0.145 28.545 28.738 -0.080 0.000 0.903 297 Q HN 0.341 nan 8.270 nan 0.000 0.433 298 A N 0.010 122.608 122.820 -0.371 0.000 1.877 298 A HA -0.178 3.510 4.320 -1.054 0.000 0.216 298 A C 2.216 179.703 177.584 -0.160 0.000 1.186 298 A CA 1.966 53.679 52.037 -0.540 0.000 0.620 298 A CB -0.992 16.882 19.000 -1.876 0.000 0.822 298 A HN 0.414 nan 8.150 nan 0.000 0.443 299 T N 0.281 114.720 114.554 -0.191 0.000 2.720 299 T HA -0.069 3.649 4.350 -1.054 0.000 0.268 299 T C 2.201 176.958 174.700 0.095 0.000 1.037 299 T CA 1.732 63.830 62.100 -0.003 0.000 1.144 299 T CB -0.460 68.388 68.868 -0.034 0.000 0.864 299 T HN 0.611 nan 8.240 nan 0.000 0.444 300 A N 1.873 124.709 122.820 0.027 0.000 1.877 300 A HA -0.144 3.544 4.320 -1.054 0.000 0.216 300 A C 2.121 179.725 177.584 0.034 0.000 1.186 300 A CA 1.790 53.844 52.037 0.028 0.000 0.620 300 A CB -0.717 18.282 19.000 -0.002 0.000 0.822 300 A HN 0.344 nan 8.150 nan 0.000 0.443 301 D N -1.105 119.322 120.400 0.046 0.000 2.123 301 D HA -0.150 3.858 4.640 -1.054 0.000 0.196 301 D C 1.586 177.881 176.300 -0.009 0.000 0.992 301 D CA 1.381 55.386 54.000 0.008 0.000 0.833 301 D CB -0.413 40.414 40.800 0.046 0.000 0.954 301 D HN 0.500 nan 8.370 nan 0.000 0.455 302 F N 1.064 121.000 119.950 -0.022 0.000 2.113 302 F HA -0.063 3.831 4.527 -1.054 0.000 0.297 302 F C 2.106 177.912 175.800 0.010 0.000 1.103 302 F CA 0.999 58.991 58.000 -0.013 0.000 1.248 302 F CB -0.318 38.752 39.000 0.117 0.000 0.999 302 F HN -0.130 nan 8.300 nan 0.000 0.475 303 L N 0.451 121.720 121.223 0.077 0.000 2.012 303 L HA -0.267 3.441 4.340 -1.054 0.000 0.210 303 L C 2.698 179.508 176.870 -0.100 0.000 1.073 303 L CA 1.681 56.507 54.840 -0.023 0.000 0.748 303 L CB -0.920 41.181 42.059 0.071 0.000 0.891 303 L HN 0.105 nan 8.230 nan 0.000 0.431 304 K N 0.451 120.793 120.400 -0.097 0.000 2.063 304 K HA -0.229 3.459 4.320 -1.054 0.000 0.208 304 K C 2.191 178.657 176.600 -0.223 0.000 1.048 304 K CA 1.558 57.772 56.287 -0.121 0.000 0.928 304 K CB -0.363 32.077 32.500 -0.100 0.000 0.713 304 K HN 0.110 nan 8.250 nan 0.000 0.442 305 L N 0.017 121.013 121.223 -0.379 0.000 2.043 305 L HA -0.175 3.532 4.340 -1.054 0.000 0.212 305 L C 1.369 177.801 176.870 -0.731 0.000 1.075 305 L CA 1.906 56.345 54.840 -0.668 0.000 0.752 305 L CB -0.449 41.028 42.059 -0.970 0.000 0.891 305 L HN 0.271 nan 8.230 nan 0.000 0.432 306 W N -0.816 120.342 121.300 -0.236 0.000 3.239 306 W HA 0.464 4.491 4.660 -1.055 0.000 0.368 306 W C 1.423 177.876 176.519 -0.110 0.000 1.154 306 W CA -0.034 57.217 57.345 -0.157 0.000 1.860 306 W CB -0.194 29.138 29.460 -0.213 0.000 1.094 306 W HN 0.268 nan 8.180 nan 0.000 0.643 307 G N 1.916 110.734 108.800 0.030 0.000 2.323 307 G HA2 -0.316 3.012 3.960 -1.054 0.000 0.292 307 G HA3 -0.316 3.012 3.960 -1.054 0.000 0.292 307 G C -0.127 174.792 174.900 0.032 0.000 1.040 307 G CA -0.050 45.063 45.100 0.021 0.000 0.942 307 G HN 0.258 nan 8.290 nan 0.000 0.506 308 L N 0.146 121.382 121.223 0.023 0.000 2.416 308 L HA 0.685 4.393 4.340 -1.054 0.000 0.262 308 L C 1.194 178.075 176.870 0.019 0.000 1.093 308 L CA -0.271 54.581 54.840 0.020 0.000 0.801 308 L CB 1.567 43.635 42.059 0.016 0.000 1.191 308 L HN 0.441 nan 8.230 nan 0.000 0.459 309 S N -1.643 114.070 115.700 0.022 0.000 2.722 309 S HA 0.219 4.057 4.470 -1.054 0.000 0.292 309 S C 0.417 175.035 174.600 0.031 0.000 1.135 309 S CA -0.813 57.400 58.200 0.021 0.000 1.003 309 S CB 1.558 64.767 63.200 0.014 0.000 1.067 309 S HN 0.609 nan 8.310 nan 0.000 0.546 310 D N 0.590 121.005 120.400 0.025 0.000 2.354 310 D HA -0.067 3.941 4.640 -1.054 0.000 0.216 310 D C 0.751 177.067 176.300 0.027 0.000 0.970 310 D CA 1.002 55.019 54.000 0.027 0.000 0.905 310 D CB -0.340 40.471 40.800 0.018 0.000 0.903 310 D HN 0.557 nan 8.370 nan 0.000 0.508 311 N N 0.152 118.866 118.700 0.023 0.000 2.412 311 N HA -0.056 4.052 4.740 -1.054 0.000 0.184 311 N C 0.379 175.905 175.510 0.027 0.000 1.101 311 N CA 0.052 53.115 53.050 0.021 0.000 0.881 311 N CB 0.191 38.687 38.487 0.015 0.000 0.969 311 N HN 0.099 nan 8.380 nan 0.000 0.459 312 Q N 1.604 121.427 119.800 0.037 0.000 2.289 312 Q HA 0.195 3.902 4.340 -1.054 0.000 0.273 312 Q C -2.479 173.557 176.000 0.062 0.000 1.029 312 Q CA -1.517 54.316 55.803 0.049 0.000 0.896 312 Q CB 0.635 29.416 28.738 0.070 0.000 1.182 312 Q HN 0.041 nan 8.270 nan 0.000 0.385 313 P HA 0.159 nan 4.420 nan 0.000 0.271 313 P C -1.199 176.142 177.300 0.069 0.000 1.216 313 P CA 0.065 63.196 63.100 0.052 0.000 0.776 313 P CB 0.608 32.333 31.700 0.041 0.000 0.881 314 L N 2.422 123.676 121.223 0.052 0.000 2.401 314 L HA 0.486 4.193 4.340 -1.054 0.000 0.266 314 L C -0.140 176.740 176.870 0.016 0.000 0.991 314 L CA -0.820 54.040 54.840 0.033 0.000 0.818 314 L CB 2.255 44.330 42.059 0.027 0.000 1.321 314 L HN 0.244 nan 8.230 nan 0.000 0.413 315 N N 2.312 121.011 118.700 -0.001 0.000 2.501 315 N HA 0.177 4.285 4.740 -1.054 0.000 0.245 315 N C -1.069 174.438 175.510 -0.005 0.000 0.974 315 N CA -0.415 52.647 53.050 0.019 0.000 0.941 315 N CB 1.046 39.568 38.487 0.058 0.000 1.122 315 N HN 0.401 nan 8.380 nan 0.000 0.507 316 Q N 3.817 123.617 119.800 0.001 0.000 2.490 316 Q HA 0.322 4.030 4.340 -1.054 0.000 0.226 316 Q C -0.079 175.911 176.000 -0.016 0.000 1.132 316 Q CA -0.171 55.629 55.803 -0.006 0.000 0.928 316 Q CB 0.619 29.355 28.738 -0.003 0.000 1.299 316 Q HN 0.620 nan 8.270 nan 0.000 0.528 317 I N 2.445 123.003 120.570 -0.020 0.000 2.488 317 I HA 0.322 3.860 4.170 -1.054 0.000 0.299 317 I C 0.480 176.498 176.117 -0.164 0.000 0.984 317 I CA -0.476 60.809 61.300 -0.025 0.000 1.250 317 I CB 1.064 39.119 38.000 0.092 0.000 1.389 317 I HN 0.297 nan 8.210 nan 0.000 0.488 318 K N 4.631 124.922 120.400 -0.183 0.000 2.400 318 K HA 0.831 4.519 4.320 -1.054 0.000 0.246 318 K C -1.359 175.074 176.600 -0.278 0.000 0.995 318 K CA -0.713 55.349 56.287 -0.375 0.000 0.840 318 K CB 2.394 34.719 32.500 -0.292 0.000 1.293 318 K HN 0.500 nan 8.250 nan 0.000 0.445 319 F N -2.275 117.542 119.950 -0.221 0.000 2.713 319 F HA 0.559 4.455 4.527 -1.052 0.000 0.311 319 F C -1.180 174.565 175.800 -0.092 0.000 1.141 319 F CA -1.266 56.565 58.000 -0.281 0.000 0.939 319 F CB 1.459 40.040 39.000 -0.699 0.000 1.325 319 F HN 0.351 nan 8.300 nan 0.000 0.453 320 R N 1.304 121.943 120.500 0.232 0.000 2.514 320 R HA 0.741 4.449 4.340 -1.054 0.000 0.301 320 R C -1.488 175.184 176.300 0.619 0.000 0.962 320 R CA -1.104 55.181 56.100 0.307 0.000 0.882 320 R CB 2.390 32.721 30.300 0.052 0.000 1.143 320 R HN 0.637 nan 8.270 nan 0.000 0.452 321 V N 2.946 123.264 119.914 0.672 0.000 2.465 321 V HA 0.699 4.187 4.120 -1.054 0.000 0.279 321 V C 0.839 177.275 176.094 0.571 0.000 1.045 321 V CA 0.212 62.926 62.300 0.692 0.000 0.938 321 V CB 1.082 33.256 31.823 0.585 0.000 0.986 321 V HN 1.103 nan 8.190 nan 0.000 0.467 322 G N 4.928 114.003 108.800 0.458 0.000 2.302 322 G HA2 0.345 3.673 3.960 -1.054 0.000 0.264 322 G HA3 0.345 3.673 3.960 -1.054 0.000 0.264 322 G C -1.110 173.383 174.900 -0.679 0.000 1.335 322 G CA -0.345 44.690 45.100 -0.109 0.000 0.982 322 G HN 1.034 nan 8.290 nan 0.000 0.473 323 R N -0.953 118.816 120.500 -1.218 0.000 2.692 323 R HA 0.619 4.327 4.340 -1.054 0.000 0.269 323 R C -0.877 174.917 176.300 -0.843 0.000 1.030 323 R CA -1.093 54.397 56.100 -1.018 0.000 0.882 323 R CB 0.508 30.074 30.300 -1.225 0.000 1.250 323 R HN 0.459 nan 8.270 nan 0.000 0.465 324 N N 1.271 119.763 118.700 -0.347 0.000 2.374 324 N HA -0.051 4.057 4.740 -1.054 0.000 0.241 324 N C 0.370 175.766 175.510 -0.189 0.000 1.262 324 N CA 0.005 52.971 53.050 -0.139 0.000 0.880 324 N CB 0.861 39.352 38.487 0.006 0.000 1.105 324 N HN 0.681 nan 8.380 nan 0.000 0.438 325 K N 1.155 121.487 120.400 -0.114 0.000 2.057 325 K HA -0.080 3.608 4.320 -1.054 0.000 0.207 325 K C -0.154 176.408 176.600 -0.062 0.000 1.049 325 K CA 1.299 57.531 56.287 -0.091 0.000 0.931 325 K CB 0.274 32.744 32.500 -0.049 0.000 0.714 325 K HN 0.432 nan 8.250 nan 0.000 0.440 326 R N -1.480 119.004 120.500 -0.027 0.000 2.575 326 R HA 0.308 4.016 4.340 -1.054 0.000 0.293 326 R C -0.048 176.295 176.300 0.072 0.000 0.983 326 R CA -0.132 55.978 56.100 0.017 0.000 0.887 326 R CB 1.853 32.166 30.300 0.021 0.000 1.184 326 R HN 0.055 nan 8.270 nan 0.000 0.445 327 A N 2.563 125.470 122.820 0.145 0.000 2.016 327 A HA -0.039 3.648 4.320 -1.054 0.000 0.217 327 A C -0.098 177.694 177.584 0.347 0.000 1.162 327 A CA 0.834 53.009 52.037 0.229 0.000 0.662 327 A CB 0.107 19.281 19.000 0.290 0.000 0.812 327 A HN 0.660 nan 8.150 nan 0.000 0.450 328 W N 0.214 121.605 121.300 0.150 0.000 2.554 328 W HA 0.568 4.594 4.660 -1.056 0.000 0.324 328 W C -1.930 174.574 176.519 -0.025 0.000 1.018 328 W CA -1.650 55.714 57.345 0.031 0.000 1.243 328 W CB 1.144 30.575 29.460 -0.048 0.000 1.345 328 W HN -0.113 nan 8.180 nan 0.000 0.441 329 V N 8.560 128.649 119.914 0.293 0.000 2.531 329 V HA 0.383 3.871 4.120 -1.054 0.000 0.301 329 V C 0.346 176.382 176.094 -0.097 0.000 1.034 329 V CA -0.709 61.598 62.300 0.012 0.000 0.865 329 V CB 1.410 33.211 31.823 -0.037 0.000 0.995 329 V HN 0.796 nan 8.190 nan 0.000 0.424 330 N N 3.809 122.317 118.700 -0.320 0.000 1.241 330 N HA -0.272 3.835 4.740 -1.054 0.000 0.135 330 N C 0.717 175.889 175.510 -0.564 0.000 0.723 330 N CA 2.166 54.741 53.050 -0.792 0.000 0.950 330 N CB -0.763 36.900 38.487 -1.374 0.000 1.215 330 N HN 1.012 nan 8.380 nan 0.000 0.520 331 N N 0.514 118.794 118.700 -0.700 0.000 2.321 331 N HA 0.253 4.361 4.740 -1.054 0.000 0.242 331 N C -0.541 174.874 175.510 -0.158 0.000 1.141 331 N CA -0.204 52.411 53.050 -0.725 0.000 0.864 331 N CB -0.295 37.819 38.487 -0.622 0.000 1.100 331 N HN 0.563 nan 8.380 nan 0.000 0.510 332 C N 0.790 120.041 119.300 -0.081 0.000 2.364 332 C HA 0.672 4.499 4.460 -1.054 0.000 0.324 332 C C -0.734 174.202 174.990 -0.090 0.000 1.234 332 C CA -0.443 58.549 59.018 -0.045 0.000 1.417 332 C CB 0.244 27.952 27.740 -0.054 0.000 2.101 332 C HN 0.171 nan 8.230 nan 0.000 0.466 333 V N 6.798 126.560 119.914 -0.253 0.000 2.384 333 V HA 0.499 3.987 4.120 -1.054 0.000 0.287 333 V C 0.412 176.452 176.094 -0.089 0.000 1.020 333 V CA -0.173 61.941 62.300 -0.311 0.000 0.850 333 V CB 1.747 33.161 31.823 -0.681 0.000 0.987 333 V HN 1.008 nan 8.190 nan 0.000 0.436 334 S N 6.260 121.978 115.700 0.029 0.000 2.562 334 S HA 0.760 4.598 4.470 -1.054 0.000 0.275 334 S C -0.651 173.993 174.600 0.074 0.000 1.281 334 S CA -0.639 57.589 58.200 0.048 0.000 1.045 334 S CB 1.296 64.536 63.200 0.066 0.000 0.962 334 S HN 0.453 nan 8.310 nan 0.000 0.503 335 I N 2.207 122.808 120.570 0.052 0.000 2.571 335 I HA 0.640 4.178 4.170 -1.054 0.000 0.289 335 I C 0.818 176.970 176.117 0.058 0.000 1.115 335 I CA 0.371 61.705 61.300 0.058 0.000 1.045 335 I CB 0.845 38.863 38.000 0.029 0.000 1.238 335 I HN 1.150 nan 8.210 nan 0.000 0.424 336 G N 5.598 114.447 108.800 0.082 0.000 2.466 336 G HA2 -0.207 3.121 3.960 -1.054 0.000 0.218 336 G HA3 -0.207 3.121 3.960 -1.054 0.000 0.218 336 G C 0.573 175.562 174.900 0.147 0.000 1.237 336 G CA -0.165 45.002 45.100 0.112 0.000 0.954 336 G HN 0.472 nan 8.290 nan 0.000 0.580 337 L N 1.693 123.006 121.223 0.151 0.000 2.265 337 L HA -0.030 3.678 4.340 -1.054 0.000 0.215 337 L C 3.127 180.066 176.870 0.116 0.000 1.117 337 L CA 2.156 57.096 54.840 0.168 0.000 0.782 337 L CB -0.487 41.652 42.059 0.133 0.000 0.914 337 L HN 0.759 nan 8.230 nan 0.000 0.441 338 S N -2.371 113.378 115.700 0.081 0.000 2.515 338 S HA -0.110 3.728 4.470 -1.054 0.000 0.231 338 S C 1.973 176.626 174.600 0.089 0.000 0.987 338 S CA 0.967 59.202 58.200 0.058 0.000 0.936 338 S CB 0.134 63.356 63.200 0.037 0.000 0.766 338 S HN 0.391 nan 8.310 nan 0.000 0.528 339 S N 0.164 115.924 115.700 0.099 0.000 2.506 339 S HA 0.300 4.138 4.470 -1.054 0.000 0.230 339 S C 0.683 175.309 174.600 0.043 0.000 1.066 339 S CA 0.526 58.767 58.200 0.068 0.000 0.940 339 S CB -0.174 63.051 63.200 0.042 0.000 0.818 339 S HN 1.031 nan 8.310 nan 0.000 0.518 340 C N -0.799 118.554 119.300 0.088 0.000 3.275 340 C HA 0.820 4.648 4.460 -1.054 0.000 0.340 340 C C -1.528 173.666 174.990 0.340 0.000 1.366 340 C CA -1.558 57.482 59.018 0.036 0.000 1.227 340 C CB 0.363 27.779 27.740 -0.541 0.000 1.512 340 C HN 0.420 nan 8.230 nan 0.000 0.461 341 F N 1.173 121.296 119.950 0.288 0.000 2.596 341 F HA 0.828 4.724 4.527 -1.052 0.000 0.311 341 F C -1.570 174.549 175.800 0.531 0.000 1.116 341 F CA -0.847 57.375 58.000 0.371 0.000 0.957 341 F CB 1.679 40.815 39.000 0.225 0.000 1.250 341 F HN 0.928 nan 8.300 nan 0.000 0.444 342 L N 5.351 126.273 121.223 -0.501 0.000 2.401 342 L HA 0.451 4.158 4.340 -1.054 0.000 0.266 342 L C -0.814 175.381 176.870 -1.125 0.000 0.991 342 L CA -0.474 54.129 54.840 -0.396 0.000 0.818 342 L CB 1.981 44.047 42.059 0.011 0.000 1.321 342 L HN 0.737 nan 8.230 nan 0.000 0.413 343 E N 4.933 124.811 120.200 -0.538 0.000 2.437 343 E HA 0.073 3.791 4.350 -1.054 0.000 0.263 343 E C -2.053 174.561 176.600 0.023 0.000 1.030 343 E CA -1.154 55.136 56.400 -0.183 0.000 0.934 343 E CB 0.167 30.115 29.700 0.413 0.000 0.943 343 E HN 0.486 nan 8.360 nan 0.000 0.444 344 P HA -0.036 nan 4.420 nan 0.000 0.271 344 P C 0.637 178.152 177.300 0.358 0.000 1.535 344 P CA -0.013 63.198 63.100 0.185 0.000 0.820 344 P CB -0.024 31.712 31.700 0.059 0.000 1.606 345 L N 0.272 121.650 121.223 0.259 0.000 2.201 345 L HA -0.023 3.685 4.340 -1.054 0.000 0.212 345 L C 1.358 178.149 176.870 -0.132 0.000 1.105 345 L CA 1.915 56.630 54.840 -0.208 0.000 0.775 345 L CB -0.352 41.430 42.059 -0.462 0.000 0.913 345 L HN -0.085 nan 8.230 nan 0.000 0.440 346 E N -1.217 118.999 120.200 0.027 0.000 3.029 346 E HA 0.224 3.942 4.350 -1.054 0.000 0.196 346 E C -0.012 176.704 176.600 0.194 0.000 0.973 346 E CA 0.272 56.782 56.400 0.184 0.000 1.242 346 E CB 0.449 30.361 29.700 0.354 0.000 1.056 346 E HN 0.207 nan 8.360 nan 0.000 0.469 347 S N 0.371 116.131 115.700 0.099 0.000 3.706 347 S HA -0.148 3.689 4.470 -1.054 0.000 0.363 347 S C 1.025 175.639 174.600 0.023 0.000 0.999 347 S CA 1.208 59.450 58.200 0.069 0.000 1.143 347 S CB -1.847 61.434 63.200 0.135 0.000 0.902 347 S HN 0.497 nan 8.310 nan 0.000 0.476 348 T N -3.205 111.280 114.554 -0.114 0.000 3.054 348 T HA 0.379 4.096 4.350 -1.054 0.000 0.255 348 T C 1.860 176.141 174.700 -0.697 0.000 1.035 348 T CA 0.553 62.427 62.100 -0.378 0.000 0.941 348 T CB 0.411 68.950 68.868 -0.549 0.000 1.026 348 T HN 0.535 nan 8.240 nan 0.000 0.533 349 G N 2.313 110.908 108.800 -0.340 0.000 2.414 349 G HA2 -0.031 3.297 3.960 -1.054 0.000 0.215 349 G HA3 -0.031 3.297 3.960 -1.054 0.000 0.215 349 G C 1.336 176.177 174.900 -0.099 0.000 1.188 349 G CA 0.654 45.655 45.100 -0.164 0.000 0.783 349 G HN 0.530 nan 8.290 nan 0.000 0.537 350 I N -0.723 119.808 120.570 -0.065 0.000 2.353 350 I HA -0.061 3.477 4.170 -1.054 0.000 0.248 350 I C 2.396 178.337 176.117 -0.293 0.000 1.119 350 I CA 0.675 61.947 61.300 -0.047 0.000 1.417 350 I CB -0.257 37.802 38.000 0.098 0.000 1.078 350 I HN 0.221 nan 8.210 nan 0.000 0.421 351 Y N 1.864 121.877 120.300 -0.478 0.000 2.062 351 Y HA -0.371 3.545 4.550 -1.057 0.000 0.276 351 Y C 2.185 177.666 175.900 -0.699 0.000 1.189 351 Y CA 1.761 59.313 58.100 -0.914 0.000 1.130 351 Y CB -0.643 37.549 38.460 -0.446 0.000 0.959 351 Y HN 0.040 nan 8.280 nan 0.000 0.499 352 F N -0.228 119.442 119.950 -0.468 0.000 2.202 352 F HA -0.217 3.677 4.527 -1.056 0.000 0.301 352 F C 2.317 177.891 175.800 -0.375 0.000 1.082 352 F CA 1.107 58.863 58.000 -0.407 0.000 1.313 352 F CB -1.183 37.767 39.000 -0.083 0.000 1.024 352 F HN 0.133 nan 8.300 nan 0.000 0.495 353 I N -0.772 119.691 120.570 -0.177 0.000 2.110 353 I HA -0.329 3.209 4.170 -1.054 0.000 0.236 353 I C 2.565 178.545 176.117 -0.228 0.000 1.068 353 I CA 1.586 62.799 61.300 -0.144 0.000 1.333 353 I CB -0.832 37.103 38.000 -0.109 0.000 1.054 353 I HN 0.162 nan 8.210 nan 0.000 0.402 354 Y N 0.791 120.937 120.300 -0.256 0.000 2.373 354 Y HA 0.148 4.064 4.550 -1.057 0.000 0.293 354 Y C 2.372 178.099 175.900 -0.288 0.000 1.129 354 Y CA 0.416 58.325 58.100 -0.318 0.000 1.226 354 Y CB -1.320 36.956 38.460 -0.306 0.000 1.000 354 Y HN 0.030 nan 8.280 nan 0.000 0.549 355 A N 1.443 124.017 122.820 -0.409 0.000 1.930 355 A HA 0.026 3.713 4.320 -1.054 0.000 0.217 355 A C 2.490 180.099 177.584 0.041 0.000 1.175 355 A CA 1.783 53.770 52.037 -0.083 0.000 0.627 355 A CB -1.281 17.506 19.000 -0.356 0.000 0.815 355 A HN 0.613 nan 8.150 nan 0.000 0.443 356 A N -0.281 122.517 122.820 -0.036 0.000 1.930 356 A HA 0.037 3.725 4.320 -1.054 0.000 0.217 356 A C 2.150 179.828 177.584 0.158 0.000 1.175 356 A CA 1.332 53.424 52.037 0.092 0.000 0.627 356 A CB -0.548 18.512 19.000 0.100 0.000 0.815 356 A HN 0.454 nan 8.150 nan 0.000 0.443 357 L N -2.057 119.141 121.223 -0.042 0.000 2.046 357 L HA -0.201 3.506 4.340 -1.054 0.000 0.208 357 L C 2.577 179.292 176.870 -0.259 0.000 1.077 357 L CA 1.872 56.595 54.840 -0.196 0.000 0.747 357 L CB -0.727 41.057 42.059 -0.458 0.000 0.896 357 L HN 0.599 nan 8.230 nan 0.000 0.432 358 Y N 0.840 120.865 120.300 -0.458 0.000 2.081 358 Y HA -0.333 3.584 4.550 -1.055 0.000 0.280 358 Y C 2.807 178.736 175.900 0.049 0.000 1.163 358 Y CA 1.735 59.733 58.100 -0.170 0.000 1.135 358 Y CB -0.127 38.312 38.460 -0.034 0.000 0.970 358 Y HN 0.167 nan 8.280 nan 0.000 0.498 359 Q N -0.151 119.764 119.800 0.191 0.000 2.124 359 Q HA -0.169 3.539 4.340 -1.054 0.000 0.202 359 Q C 2.337 178.665 176.000 0.547 0.000 0.977 359 Q CA 1.501 57.465 55.803 0.268 0.000 0.850 359 Q CB -0.801 28.023 28.738 0.142 0.000 0.901 359 Q HN 0.568 nan 8.270 nan 0.000 0.429 360 L N 0.075 121.571 121.223 0.456 0.000 2.046 360 L HA -0.110 3.598 4.340 -1.054 0.000 0.208 360 L C 2.121 179.159 176.870 0.279 0.000 1.077 360 L CA 1.390 56.355 54.840 0.208 0.000 0.747 360 L CB -0.596 41.438 42.059 -0.042 0.000 0.896 360 L HN -0.064 nan 8.230 nan 0.000 0.432 361 V N -0.198 119.845 119.914 0.215 0.000 2.427 361 V HA -0.189 3.298 4.120 -1.054 0.000 0.248 361 V C 2.616 178.746 176.094 0.059 0.000 1.051 361 V CA 1.396 63.783 62.300 0.145 0.000 1.048 361 V CB -0.766 31.104 31.823 0.078 0.000 0.666 361 V HN 0.396 nan 8.190 nan 0.000 0.456 362 K N -0.159 120.209 120.400 -0.053 0.000 2.209 362 K HA -0.114 3.573 4.320 -1.054 0.000 0.204 362 K C 1.054 177.521 176.600 -0.222 0.000 1.048 362 K CA 1.231 57.399 56.287 -0.198 0.000 0.940 362 K CB -0.335 31.958 32.500 -0.345 0.000 0.729 362 K HN 0.619 nan 8.250 nan 0.000 0.451 363 H N -1.621 117.573 119.070 0.206 0.000 2.467 363 H HA 0.180 4.103 4.556 -1.054 0.000 0.275 363 H C -0.825 174.693 175.328 0.315 0.000 1.131 363 H CA -0.638 55.577 56.048 0.278 0.000 0.989 363 H CB -0.378 29.643 29.762 0.431 0.000 1.696 363 H HN -0.075 nan 8.280 nan 0.000 0.574 364 F N 4.317 124.353 119.950 0.143 0.000 2.538 364 F HA 0.186 4.080 4.527 -1.054 0.000 0.371 364 F C -1.827 174.026 175.800 0.088 0.000 1.087 364 F CA -2.230 55.817 58.000 0.078 0.000 1.250 364 F CB 0.667 39.667 39.000 -0.000 0.000 1.110 364 F HN 0.135 nan 8.300 nan 0.000 0.570 365 P HA 0.233 nan 4.420 nan 0.000 0.278 365 P C -1.469 175.590 177.300 -0.401 0.000 1.266 365 P CA -0.465 62.424 63.100 -0.351 0.000 0.807 365 P CB 1.282 32.708 31.700 -0.457 0.000 1.094 366 D N -2.135 118.065 120.400 -0.333 0.000 2.564 366 D HA 0.190 4.197 4.640 -1.054 0.000 0.273 366 D C 0.976 176.976 176.300 -0.500 0.000 1.192 366 D CA -0.406 53.421 54.000 -0.288 0.000 1.080 366 D CB -0.790 39.936 40.800 -0.124 0.000 1.160 366 D HN 0.337 nan 8.370 nan 0.000 0.607 367 T N -3.576 110.818 114.554 -0.267 0.000 3.160 367 T HA -0.053 3.665 4.350 -1.054 0.000 0.257 367 T C 1.568 176.252 174.700 -0.027 0.000 1.147 367 T CA 0.748 62.750 62.100 -0.163 0.000 1.064 367 T CB -0.703 68.165 68.868 0.000 0.000 0.949 367 T HN 0.404 nan 8.240 nan 0.000 0.526 368 S N 0.804 116.453 115.700 -0.084 0.000 2.496 368 S HA 0.105 3.942 4.470 -1.054 0.000 0.224 368 S C 0.623 175.304 174.600 0.136 0.000 0.996 368 S CA -0.510 57.702 58.200 0.021 0.000 0.927 368 S CB -1.131 62.064 63.200 -0.008 0.000 0.774 368 S HN 0.437 nan 8.310 nan 0.000 0.524 369 F N 1.919 121.910 119.950 0.067 0.000 2.866 369 F HA -0.129 3.765 4.527 -1.054 0.000 0.254 369 F C 0.253 176.075 175.800 0.036 0.000 1.009 369 F CA 0.464 58.532 58.000 0.113 0.000 0.907 369 F CB -2.214 36.947 39.000 0.268 0.000 0.859 369 F HN 0.290 nan 8.300 nan 0.000 0.842 370 D N 2.932 123.372 120.400 0.066 0.000 2.479 370 D HA -0.010 3.998 4.640 -1.054 0.000 0.257 370 D C -0.877 175.409 176.300 -0.022 0.000 1.230 370 D CA -1.342 52.672 54.000 0.023 0.000 0.912 370 D CB 0.917 41.715 40.800 -0.004 0.000 1.130 370 D HN 0.103 nan 8.370 nan 0.000 0.515 371 P HA -0.125 nan 4.420 nan 0.000 0.222 371 P C 1.079 178.303 177.300 -0.128 0.000 1.147 371 P CA 0.773 63.812 63.100 -0.102 0.000 0.790 371 P CB 0.260 31.931 31.700 -0.049 0.000 0.780 372 R N -0.429 120.030 120.500 -0.068 0.000 2.120 372 R HA -0.024 3.683 4.340 -1.054 0.000 0.234 372 R C 2.487 178.761 176.300 -0.044 0.000 1.123 372 R CA 0.967 57.041 56.100 -0.042 0.000 0.975 372 R CB -0.789 29.507 30.300 -0.007 0.000 0.866 372 R HN 0.270 nan 8.270 nan 0.000 0.446 373 L N 0.217 121.395 121.223 -0.076 0.000 2.044 373 L HA -0.139 3.569 4.340 -1.054 0.000 0.205 373 L C 2.536 179.259 176.870 -0.246 0.000 1.075 373 L CA 1.523 56.344 54.840 -0.031 0.000 0.747 373 L CB -0.598 41.470 42.059 0.016 0.000 0.903 373 L HN 0.233 nan 8.230 nan 0.000 0.435 374 S N -0.955 114.300 115.700 -0.742 0.000 2.383 374 S HA -0.150 3.688 4.470 -1.054 0.000 0.227 374 S C 1.538 175.929 174.600 -0.348 0.000 1.026 374 S CA 1.002 58.546 58.200 -1.092 0.000 0.981 374 S CB -0.454 61.647 63.200 -1.832 0.000 0.818 374 S HN 0.331 nan 8.310 nan 0.000 0.472 375 D N 2.641 122.895 120.400 -0.244 0.000 2.123 375 D HA -0.018 3.990 4.640 -1.054 0.000 0.196 375 D C 2.248 178.511 176.300 -0.062 0.000 0.992 375 D CA 1.556 55.490 54.000 -0.110 0.000 0.833 375 D CB -0.670 40.084 40.800 -0.076 0.000 0.954 375 D HN 0.520 nan 8.370 nan 0.000 0.455 376 A N 0.379 123.172 122.820 -0.043 0.000 1.873 376 A HA -0.152 3.535 4.320 -1.054 0.000 0.215 376 A C 2.153 179.602 177.584 -0.225 0.000 1.186 376 A CA 1.130 53.153 52.037 -0.024 0.000 0.616 376 A CB -1.074 18.026 19.000 0.166 0.000 0.823 376 A HN 0.270 nan 8.150 nan 0.000 0.442 377 F N 1.639 121.256 119.950 -0.556 0.000 2.095 377 F HA -0.264 3.631 4.527 -1.054 0.000 0.298 377 F C 2.028 177.740 175.800 -0.146 0.000 1.104 377 F CA 2.252 59.937 58.000 -0.526 0.000 1.232 377 F CB -0.311 38.666 39.000 -0.037 0.000 0.987 377 F HN 0.209 nan 8.300 nan 0.000 0.475 378 N N 0.881 119.598 118.700 0.029 0.000 2.104 378 N HA -0.184 3.924 4.740 -1.054 0.000 0.190 378 N C 1.965 177.407 175.510 -0.113 0.000 1.024 378 N CA 1.584 54.617 53.050 -0.029 0.000 0.853 378 N CB -0.882 37.632 38.487 0.045 0.000 1.008 378 N HN 0.475 nan 8.380 nan 0.000 0.424 379 A N 1.244 124.015 122.820 -0.083 0.000 1.969 379 A HA -0.090 3.597 4.320 -1.054 0.000 0.218 379 A C 2.033 179.608 177.584 -0.014 0.000 1.169 379 A CA 1.048 53.064 52.037 -0.035 0.000 0.635 379 A CB -0.148 18.849 19.000 -0.006 0.000 0.810 379 A HN 0.126 nan 8.150 nan 0.000 0.445 380 E N 0.152 120.310 120.200 -0.069 0.000 2.047 380 E HA -0.129 3.588 4.350 -1.054 0.000 0.191 380 E C 2.010 178.665 176.600 0.091 0.000 0.987 380 E CA 0.857 57.299 56.400 0.070 0.000 0.799 380 E CB -0.402 29.308 29.700 0.017 0.000 0.752 380 E HN 0.532 nan 8.360 nan 0.000 0.449 381 I N 0.994 121.457 120.570 -0.178 0.000 2.226 381 I HA -0.196 3.341 4.170 -1.054 0.000 0.245 381 I C 2.560 178.628 176.117 -0.082 0.000 1.100 381 I CA 0.745 61.939 61.300 -0.176 0.000 1.374 381 I CB -1.388 36.400 38.000 -0.353 0.000 1.057 381 I HN -0.082 nan 8.210 nan 0.000 0.413 382 V N 1.062 120.939 119.914 -0.061 0.000 2.287 382 V HA -0.319 3.169 4.120 -1.054 0.000 0.248 382 V C 2.702 178.814 176.094 0.031 0.000 1.053 382 V CA 2.287 64.575 62.300 -0.019 0.000 1.027 382 V CB -1.031 30.785 31.823 -0.013 0.000 0.646 382 V HN 0.529 nan 8.190 nan 0.000 0.447 383 H N -0.287 118.762 119.070 -0.035 0.000 2.357 383 H HA -0.164 3.759 4.556 -1.054 0.000 0.301 383 H C 2.268 177.534 175.328 -0.104 0.000 1.082 383 H CA 2.376 58.398 56.048 -0.043 0.000 1.342 383 H CB -0.096 29.639 29.762 -0.044 0.000 1.389 383 H HN 0.430 nan 8.280 nan 0.000 0.511 384 M N -0.357 119.188 119.600 -0.092 0.000 2.065 384 M HA -0.193 3.655 4.480 -1.054 0.000 0.259 384 M C 2.214 178.422 176.300 -0.153 0.000 1.069 384 M CA 2.031 57.181 55.300 -0.251 0.000 1.110 384 M CB -0.491 32.008 32.600 -0.167 0.000 1.328 384 M HN 0.238 nan 8.290 nan 0.000 0.405 385 F N 1.347 121.119 119.950 -0.297 0.000 2.113 385 F HA -0.209 3.686 4.527 -1.054 0.000 0.297 385 F C 1.646 177.361 175.800 -0.142 0.000 1.103 385 F CA 2.073 59.861 58.000 -0.353 0.000 1.248 385 F CB -0.410 38.297 39.000 -0.488 0.000 0.999 385 F HN 0.238 nan 8.300 nan 0.000 0.475 386 D N 0.082 120.466 120.400 -0.027 0.000 2.178 386 D HA -0.175 3.832 4.640 -1.054 0.000 0.202 386 D C 1.788 178.029 176.300 -0.099 0.000 0.974 386 D CA 1.495 55.455 54.000 -0.067 0.000 0.841 386 D CB -0.572 40.222 40.800 -0.009 0.000 0.953 386 D HN 0.404 nan 8.370 nan 0.000 0.478 387 D N -0.514 119.808 120.400 -0.130 0.000 2.097 387 D HA -0.118 3.890 4.640 -1.054 0.000 0.195 387 D C 1.784 178.241 176.300 0.262 0.000 0.989 387 D CA 0.934 54.933 54.000 -0.002 0.000 0.827 387 D CB -0.170 40.484 40.800 -0.243 0.000 0.966 387 D HN 0.134 nan 8.370 nan 0.000 0.456 388 C N 0.356 119.814 119.300 0.263 0.000 2.440 388 C HA 0.032 3.860 4.460 -1.054 0.000 0.278 388 C C 2.619 177.670 174.990 0.101 0.000 1.295 388 C CA 0.449 59.734 59.018 0.445 0.000 1.738 388 C CB -1.032 26.991 27.740 0.473 0.000 1.987 388 C HN 0.389 nan 8.230 nan 0.000 0.492 389 R N 1.225 121.611 120.500 -0.191 0.000 2.073 389 R HA -0.154 3.554 4.340 -1.054 0.000 0.234 389 R C 1.568 177.868 176.300 0.000 0.000 1.134 389 R CA 2.148 58.119 56.100 -0.216 0.000 0.952 389 R CB -0.503 29.572 30.300 -0.374 0.000 0.850 389 R HN 0.438 nan 8.270 nan 0.000 0.433 390 D N -0.061 120.373 120.400 0.057 0.000 2.117 390 D HA -0.170 3.838 4.640 -1.054 0.000 0.197 390 D C 1.571 177.956 176.300 0.140 0.000 0.987 390 D CA 1.031 55.134 54.000 0.172 0.000 0.829 390 D CB -0.393 40.532 40.800 0.208 0.000 0.961 390 D HN 0.204 nan 8.370 nan 0.000 0.460 391 F N 1.159 121.016 119.950 -0.154 0.000 2.134 391 F HA -0.179 3.719 4.527 -1.048 0.000 0.299 391 F C 2.194 177.803 175.800 -0.318 0.000 1.097 391 F CA 0.910 58.614 58.000 -0.495 0.000 1.264 391 F CB -0.245 37.909 39.000 -1.409 0.000 1.001 391 F HN -0.216 nan 8.300 nan 0.000 0.479 392 V N 0.358 120.163 119.914 -0.182 0.000 2.343 392 V HA -0.325 3.163 4.120 -1.054 0.000 0.247 392 V C 2.434 178.472 176.094 -0.094 0.000 1.051 392 V CA 2.272 64.386 62.300 -0.311 0.000 1.036 392 V CB -0.763 30.985 31.823 -0.124 0.000 0.654 392 V HN 0.440 nan 8.190 nan 0.000 0.451 393 Q N -0.207 119.650 119.800 0.094 0.000 2.170 393 Q HA -0.204 3.504 4.340 -1.054 0.000 0.203 393 Q C 2.195 178.186 176.000 -0.015 0.000 0.976 393 Q CA 1.718 57.681 55.803 0.267 0.000 0.858 393 Q CB -0.241 28.735 28.738 0.397 0.000 0.907 393 Q HN 0.653 nan 8.270 nan 0.000 0.433 394 A N -0.117 122.541 122.820 -0.270 0.000 2.125 394 A HA -0.195 3.492 4.320 -1.054 0.000 0.219 394 A C 1.239 178.437 177.584 -0.643 0.000 1.156 394 A CA 1.508 53.086 52.037 -0.766 0.000 0.671 394 A CB -0.622 18.169 19.000 -0.349 0.000 0.794 394 A HN 0.479 nan 8.150 nan 0.000 0.459 395 H N -2.747 115.928 119.070 -0.659 0.000 2.462 395 H HA 0.025 3.949 4.556 -1.055 0.000 0.292 395 H C 1.368 176.542 175.328 -0.257 0.000 1.049 395 H CA 1.508 57.171 56.048 -0.642 0.000 1.334 395 H CB -0.207 28.996 29.762 -0.933 0.000 1.404 395 H HN 0.640 nan 8.280 nan 0.000 0.544 396 Y N -0.546 119.796 120.300 0.070 0.000 2.301 396 Y HA -0.015 3.903 4.550 -1.054 0.000 0.295 396 Y C 1.764 177.735 175.900 0.119 0.000 1.126 396 Y CA 0.492 58.735 58.100 0.238 0.000 1.154 396 Y CB -0.414 38.164 38.460 0.197 0.000 1.075 396 Y HN 0.223 nan 8.280 nan 0.000 0.534 397 F N -0.936 119.153 119.950 0.231 0.000 2.780 397 F HA 0.145 4.040 4.527 -1.054 0.000 0.299 397 F C 1.594 177.398 175.800 0.007 0.000 1.146 397 F CA 0.864 58.915 58.000 0.084 0.000 1.428 397 F CB -1.489 37.538 39.000 0.045 0.000 1.115 397 F HN -0.067 nan 8.300 nan 0.000 0.583 398 T N -3.675 110.819 114.554 -0.100 0.000 3.069 398 T HA 0.092 3.810 4.350 -1.054 0.000 0.252 398 T C 0.875 175.530 174.700 -0.076 0.000 1.053 398 T CA 0.248 62.271 62.100 -0.129 0.000 0.964 398 T CB -0.866 67.782 68.868 -0.366 0.000 1.005 398 T HN 0.228 nan 8.240 nan 0.000 0.532 399 T N 1.483 116.046 114.554 0.015 0.000 2.932 399 T HA 0.146 3.863 4.350 -1.054 0.000 0.312 399 T C 1.082 175.763 174.700 -0.032 0.000 1.071 399 T CA -0.008 62.100 62.100 0.014 0.000 1.128 399 T CB 0.443 69.371 68.868 0.099 0.000 0.984 399 T HN 0.257 nan 8.240 nan 0.000 0.549 400 S N 3.084 118.739 115.700 -0.074 0.000 2.535 400 S HA 0.190 4.028 4.470 -1.054 0.000 0.214 400 S C 0.775 175.320 174.600 -0.091 0.000 0.980 400 S CA -0.217 57.942 58.200 -0.069 0.000 0.907 400 S CB 0.128 63.288 63.200 -0.067 0.000 0.790 400 S HN 0.591 nan 8.310 nan 0.000 0.510 401 R N 2.791 123.186 120.500 -0.175 0.000 2.522 401 R HA 0.038 3.746 4.340 -1.054 0.000 0.284 401 R C -0.059 176.217 176.300 -0.041 0.000 1.032 401 R CA 0.599 56.558 56.100 -0.235 0.000 1.049 401 R CB 0.116 29.995 30.300 -0.701 0.000 0.956 401 R HN 0.291 nan 8.270 nan 0.000 0.422 402 D N 0.743 121.147 120.400 0.006 0.000 2.594 402 D HA -0.073 3.935 4.640 -1.054 0.000 0.256 402 D C 0.204 176.570 176.300 0.109 0.000 1.393 402 D CA -0.144 53.904 54.000 0.080 0.000 0.797 402 D CB 0.088 40.924 40.800 0.060 0.000 1.110 402 D HN 0.580 nan 8.370 nan 0.000 0.495 403 D N 0.421 120.887 120.400 0.110 0.000 2.350 403 D HA -0.029 3.978 4.640 -1.054 0.000 0.213 403 D C 0.399 176.802 176.300 0.171 0.000 1.031 403 D CA 0.365 54.430 54.000 0.108 0.000 0.861 403 D CB 0.269 41.103 40.800 0.057 0.000 0.926 403 D HN 0.252 nan 8.370 nan 0.000 0.520 404 T N -3.774 110.939 114.554 0.264 0.000 2.896 404 T HA 0.384 4.101 4.350 -1.054 0.000 0.297 404 T C -2.449 172.373 174.700 0.203 0.000 1.108 404 T CA -1.662 60.588 62.100 0.250 0.000 1.004 404 T CB 2.534 71.583 68.868 0.302 0.000 1.159 404 T HN -0.437 nan 8.240 nan 0.000 0.499 405 P HA -0.073 nan 4.420 nan 0.000 0.216 405 P C 1.244 178.465 177.300 -0.132 0.000 1.154 405 P CA 0.913 64.126 63.100 0.188 0.000 0.865 405 P CB -0.140 31.800 31.700 0.401 0.000 0.789 406 F N -1.244 118.376 119.950 -0.550 0.000 2.095 406 F HA -0.189 3.706 4.527 -1.054 0.000 0.298 406 F C 1.892 177.242 175.800 -0.750 0.000 1.104 406 F CA 1.538 58.812 58.000 -1.210 0.000 1.232 406 F CB -0.996 37.444 39.000 -0.934 0.000 0.987 406 F HN -0.104 nan 8.300 nan 0.000 0.475 407 W N 0.411 121.604 121.300 -0.179 0.000 2.402 407 W HA -0.062 3.965 4.660 -1.055 0.000 0.286 407 W C 2.272 178.656 176.519 -0.226 0.000 1.221 407 W CA 0.760 57.982 57.345 -0.205 0.000 1.257 407 W CB -0.543 28.908 29.460 -0.015 0.000 1.120 407 W HN 0.020 nan 8.180 nan 0.000 0.551 408 L N -0.029 121.218 121.223 0.040 0.000 2.083 408 L HA -0.196 3.512 4.340 -1.054 0.000 0.209 408 L C 2.655 179.494 176.870 -0.052 0.000 1.083 408 L CA 1.285 56.137 54.840 0.020 0.000 0.752 408 L CB -1.134 41.014 42.059 0.150 0.000 0.899 408 L HN 0.008 nan 8.230 nan 0.000 0.433 409 A N -0.027 122.703 122.820 -0.151 0.000 1.930 409 A HA -0.189 3.499 4.320 -1.054 0.000 0.217 409 A C 2.067 179.535 177.584 -0.194 0.000 1.175 409 A CA 1.599 53.562 52.037 -0.124 0.000 0.627 409 A CB -0.494 18.413 19.000 -0.155 0.000 0.815 409 A HN 0.425 nan 8.150 nan 0.000 0.443 410 N N -0.028 118.457 118.700 -0.357 0.000 2.120 410 N HA -0.126 3.982 4.740 -1.054 0.000 0.188 410 N C 1.791 177.275 175.510 -0.043 0.000 1.024 410 N CA 1.225 54.142 53.050 -0.223 0.000 0.852 410 N CB -0.369 37.960 38.487 -0.264 0.000 1.003 410 N HN 0.518 nan 8.380 nan 0.000 0.424 411 R N -0.296 120.121 120.500 -0.138 0.000 2.148 411 R HA -0.047 3.661 4.340 -1.054 0.000 0.227 411 R C 0.904 177.013 176.300 -0.319 0.000 1.103 411 R CA 1.128 57.064 56.100 -0.274 0.000 0.983 411 R CB -0.201 29.777 30.300 -0.535 0.000 0.874 411 R HN 0.567 nan 8.270 nan 0.000 0.451 412 H N -1.503 117.579 119.070 0.020 0.000 2.926 412 H HA 0.139 4.063 4.556 -1.054 0.000 0.249 412 H C 0.536 175.853 175.328 -0.018 0.000 0.963 412 H CA -0.113 55.936 56.048 0.001 0.000 1.158 412 H CB 0.725 30.492 29.762 0.008 0.000 1.445 412 H HN 0.017 nan 8.280 nan 0.000 0.452 413 D N 0.592 121.038 120.400 0.077 0.000 2.398 413 D HA 0.122 4.130 4.640 -1.054 0.000 0.210 413 D C 0.079 176.368 176.300 -0.017 0.000 1.094 413 D CA 0.105 54.126 54.000 0.035 0.000 0.839 413 D CB 0.796 41.627 40.800 0.052 0.000 0.963 413 D HN 0.250 nan 8.370 nan 0.000 0.506 414 L N 0.873 122.079 121.223 -0.027 0.000 2.417 414 L HA 0.310 4.018 4.340 -1.054 0.000 0.268 414 L C 0.930 177.727 176.870 -0.123 0.000 1.158 414 L CA -0.547 54.263 54.840 -0.050 0.000 0.819 414 L CB 0.989 43.068 42.059 0.033 0.000 1.112 414 L HN -0.229 nan 8.230 nan 0.000 0.458 415 R N 2.100 122.464 120.500 -0.227 0.000 2.265 415 R HA 0.467 4.175 4.340 -1.054 0.000 0.314 415 R C -1.388 174.714 176.300 -0.330 0.000 1.053 415 R CA -0.666 55.223 56.100 -0.352 0.000 0.931 415 R CB 0.729 30.678 30.300 -0.585 0.000 1.024 415 R HN 0.379 nan 8.270 nan 0.000 0.457 416 L N 3.480 124.584 121.223 -0.199 0.000 2.322 416 L HA 0.287 3.995 4.340 -1.054 0.000 0.281 416 L C 0.010 176.900 176.870 0.032 0.000 1.014 416 L CA -0.044 54.746 54.840 -0.084 0.000 0.815 416 L CB 1.872 43.771 42.059 -0.267 0.000 1.247 416 L HN 0.809 nan 8.230 nan 0.000 0.421 417 S N 0.662 116.486 115.700 0.207 0.000 2.576 417 S HA 0.066 3.903 4.470 -1.054 0.000 0.272 417 S C 0.694 175.349 174.600 0.091 0.000 1.352 417 S CA -0.468 57.846 58.200 0.190 0.000 1.021 417 S CB 0.581 63.909 63.200 0.214 0.000 0.887 417 S HN 0.617 nan 8.310 nan 0.000 0.542 418 D N 1.861 122.306 120.400 0.075 0.000 2.149 418 D HA -0.067 3.940 4.640 -1.054 0.000 0.198 418 D C 2.199 178.537 176.300 0.064 0.000 0.990 418 D CA 1.773 55.803 54.000 0.050 0.000 0.839 418 D CB -0.839 39.989 40.800 0.047 0.000 0.948 418 D HN 0.730 nan 8.370 nan 0.000 0.460 419 A N 0.599 123.473 122.820 0.090 0.000 1.902 419 A HA -0.162 3.526 4.320 -1.054 0.000 0.217 419 A C 2.201 179.858 177.584 0.121 0.000 1.181 419 A CA 0.955 53.054 52.037 0.103 0.000 0.623 419 A CB -0.556 18.513 19.000 0.115 0.000 0.818 419 A HN 0.208 nan 8.150 nan 0.000 0.443 420 I N -0.401 120.259 120.570 0.149 0.000 2.353 420 I HA -0.109 3.429 4.170 -1.054 0.000 0.248 420 I C 2.082 178.286 176.117 0.144 0.000 1.119 420 I CA 1.405 62.828 61.300 0.206 0.000 1.417 420 I CB -0.332 37.860 38.000 0.319 0.000 1.078 420 I HN 0.239 nan 8.210 nan 0.000 0.421 421 K N 0.158 120.589 120.400 0.052 0.000 2.057 421 K HA -0.182 3.505 4.320 -1.054 0.000 0.207 421 K C 1.989 178.603 176.600 0.024 0.000 1.049 421 K CA 1.714 57.996 56.287 -0.008 0.000 0.931 421 K CB -0.184 32.290 32.500 -0.044 0.000 0.714 421 K HN 0.411 nan 8.250 nan 0.000 0.440 422 E N 0.872 121.096 120.200 0.040 0.000 2.058 422 E HA -0.198 3.520 4.350 -1.054 0.000 0.194 422 E C 1.934 178.561 176.600 0.045 0.000 0.997 422 E CA 1.335 57.759 56.400 0.040 0.000 0.801 422 E CB 0.043 29.770 29.700 0.046 0.000 0.746 422 E HN 0.225 nan 8.360 nan 0.000 0.450 423 K N 0.424 120.854 120.400 0.050 0.000 2.032 423 K HA -0.136 3.552 4.320 -1.054 0.000 0.209 423 K C 2.218 178.853 176.600 0.059 0.000 1.048 423 K CA 1.246 57.541 56.287 0.013 0.000 0.927 423 K CB -0.175 32.281 32.500 -0.073 0.000 0.712 423 K HN -0.012 nan 8.250 nan 0.000 0.441 424 V N 1.569 121.531 119.914 0.080 0.000 2.343 424 V HA -0.276 3.212 4.120 -1.054 0.000 0.247 424 V C 2.471 178.596 176.094 0.051 0.000 1.051 424 V CA 1.713 64.032 62.300 0.033 0.000 1.036 424 V CB -0.463 31.381 31.823 0.035 0.000 0.654 424 V HN 0.390 nan 8.190 nan 0.000 0.451 425 Q N -0.347 119.475 119.800 0.036 0.000 2.096 425 Q HA -0.230 3.477 4.340 -1.054 0.000 0.204 425 Q C 2.548 178.572 176.000 0.040 0.000 0.982 425 Q CA 1.772 57.590 55.803 0.024 0.000 0.850 425 Q CB -0.032 28.714 28.738 0.013 0.000 0.901 425 Q HN 0.559 nan 8.270 nan 0.000 0.422 426 R N -0.841 119.696 120.500 0.063 0.000 2.066 426 R HA -0.178 3.530 4.340 -1.054 0.000 0.232 426 R C 2.252 178.616 176.300 0.106 0.000 1.131 426 R CA 1.497 57.641 56.100 0.074 0.000 0.955 426 R CB -0.516 29.830 30.300 0.076 0.000 0.851 426 R HN 0.373 nan 8.270 nan 0.000 0.432 427 Y N 2.132 122.439 120.300 0.012 0.000 2.097 427 Y HA -0.253 3.664 4.550 -1.056 0.000 0.282 427 Y C 1.937 177.810 175.900 -0.045 0.000 1.152 427 Y CA 1.658 59.765 58.100 0.011 0.000 1.136 427 Y CB -0.035 38.431 38.460 0.009 0.000 0.975 427 Y HN -0.143 nan 8.280 nan 0.000 0.498 428 K N -0.114 120.270 120.400 -0.027 0.000 2.209 428 K HA -0.098 3.590 4.320 -1.054 0.000 0.204 428 K C 2.149 178.664 176.600 -0.140 0.000 1.048 428 K CA 0.852 57.058 56.287 -0.136 0.000 0.940 428 K CB -0.305 32.171 32.500 -0.040 0.000 0.729 428 K HN 0.438 nan 8.250 nan 0.000 0.451 429 A N 0.458 123.232 122.820 -0.076 0.000 2.119 429 A HA 0.049 3.737 4.320 -1.054 0.000 0.217 429 A C 1.568 179.115 177.584 -0.062 0.000 1.153 429 A CA 1.332 53.339 52.037 -0.050 0.000 0.692 429 A CB -0.343 18.651 19.000 -0.010 0.000 0.799 429 A HN 0.445 nan 8.150 nan 0.000 0.458 430 G N -1.985 106.750 108.800 -0.109 0.000 2.176 430 G HA2 -0.180 3.148 3.960 -1.054 0.000 0.232 430 G HA3 -0.180 3.148 3.960 -1.054 0.000 0.232 430 G C 0.087 175.054 174.900 0.112 0.000 0.986 430 G CA 0.093 45.142 45.100 -0.086 0.000 0.643 430 G HN 0.403 nan 8.290 nan 0.000 0.522 431 L N 1.618 122.923 121.223 0.136 0.000 2.397 431 L HA 0.387 4.095 4.340 -1.054 0.000 0.271 431 L C -1.639 175.456 176.870 0.375 0.000 1.148 431 L CA -1.944 53.021 54.840 0.208 0.000 0.825 431 L CB 0.705 42.831 42.059 0.111 0.000 1.117 431 L HN -0.087 nan 8.230 nan 0.000 0.456 432 P HA 0.103 nan 4.420 nan 0.000 0.269 432 P C -0.229 177.184 177.300 0.189 0.000 1.209 432 P CA -0.044 63.146 63.100 0.150 0.000 0.776 432 P CB 0.620 32.206 31.700 -0.191 0.000 0.876 433 L N 0.911 122.284 121.223 0.250 0.000 2.946 433 L HA 0.258 3.966 4.340 -1.054 0.000 0.189 433 L C 0.803 177.753 176.870 0.134 0.000 1.249 433 L CA -0.462 54.473 54.840 0.157 0.000 1.098 433 L CB -0.468 41.654 42.059 0.105 0.000 2.064 433 L HN 0.237 nan 8.230 nan 0.000 0.522 434 T N 0.740 115.383 114.554 0.148 0.000 2.853 434 T HA 0.208 3.925 4.350 -1.054 0.000 0.298 434 T C 0.049 174.799 174.700 0.083 0.000 0.978 434 T CA -0.228 61.941 62.100 0.115 0.000 1.152 434 T CB 0.048 68.997 68.868 0.134 0.000 0.914 434 T HN 0.636 nan 8.240 nan 0.000 0.539 435 T N 0.245 114.816 114.554 0.028 0.000 2.888 435 T HA 0.648 4.366 4.350 -1.054 0.000 0.284 435 T C -0.083 174.561 174.700 -0.092 0.000 1.017 435 T CA -0.904 61.173 62.100 -0.038 0.000 1.022 435 T CB 1.943 70.768 68.868 -0.072 0.000 1.013 435 T HN 0.451 nan 8.240 nan 0.000 0.465 436 T N 0.296 114.728 114.554 -0.203 0.000 2.918 436 T HA 0.459 4.176 4.350 -1.054 0.000 0.286 436 T C 1.047 175.500 174.700 -0.413 0.000 1.026 436 T CA -0.665 61.152 62.100 -0.472 0.000 1.031 436 T CB 1.221 69.656 68.868 -0.721 0.000 1.046 436 T HN 0.636 nan 8.240 nan 0.000 0.479 437 S N 2.501 117.911 115.700 -0.485 0.000 2.501 437 S HA 0.251 4.088 4.470 -1.054 0.000 0.220 437 S C 0.444 175.000 174.600 -0.073 0.000 0.997 437 S CA -0.114 57.963 58.200 -0.206 0.000 0.919 437 S CB -0.283 62.867 63.200 -0.083 0.000 0.778 437 S HN 0.703 nan 8.310 nan 0.000 0.523 438 F N 3.344 123.236 119.950 -0.097 0.000 2.490 438 F HA 0.208 4.682 4.527 -0.090 0.000 0.336 438 F C 1.027 176.787 175.800 -0.065 0.000 1.178 438 F CA -1.365 56.585 58.000 -0.083 0.000 1.301 438 F CB 0.204 39.146 39.000 -0.097 0.000 1.175 438 F HN 0.110 nan 8.300 nan 0.000 0.593 439 D N -0.241 120.263 120.400 0.174 0.000 2.398 439 D HA 0.030 4.037 4.640 -1.054 0.000 0.247 439 D C 0.334 176.710 176.300 0.126 0.000 1.227 439 D CA -0.446 53.612 54.000 0.097 0.000 0.980 439 D CB 0.394 41.236 40.800 0.070 0.000 1.106 439 D HN 0.358 nan 8.370 nan 0.000 0.493 440 D N -0.274 120.184 120.400 0.098 0.000 2.104 440 D HA -0.153 3.855 4.640 -1.054 0.000 0.194 440 D C 2.043 178.481 176.300 0.230 0.000 0.994 440 D CA 1.407 55.485 54.000 0.130 0.000 0.830 440 D CB -0.571 40.363 40.800 0.223 0.000 0.959 440 D HN 0.350 nan 8.370 nan 0.000 0.452 441 S N 0.101 115.921 115.700 0.200 0.000 2.372 441 S HA -0.173 3.665 4.470 -1.054 0.000 0.227 441 S C 2.112 176.799 174.600 0.144 0.000 1.044 441 S CA 1.778 60.085 58.200 0.178 0.000 1.050 441 S CB -0.500 62.766 63.200 0.110 0.000 0.901 441 S HN 0.357 nan 8.310 nan 0.000 0.447 442 T N 0.535 115.147 114.554 0.097 0.000 2.770 442 T HA -0.058 3.660 4.350 -1.054 0.000 0.263 442 T C 1.552 176.256 174.700 0.007 0.000 1.039 442 T CA 1.256 63.346 62.100 -0.016 0.000 1.142 442 T CB -0.494 68.299 68.868 -0.125 0.000 0.868 442 T HN 0.477 nan 8.240 nan 0.000 0.435 443 Y N 1.221 121.537 120.300 0.028 0.000 2.081 443 Y HA -0.254 3.646 4.550 -1.083 0.000 0.280 443 Y C 1.888 177.815 175.900 0.045 0.000 1.163 443 Y CA 1.321 59.462 58.100 0.068 0.000 1.135 443 Y CB -0.564 37.829 38.460 -0.112 0.000 0.970 443 Y HN 0.215 nan 8.280 nan 0.000 0.498 444 Y N 0.281 120.712 120.300 0.218 0.000 2.616 444 Y HA -0.012 3.915 4.550 -1.037 0.000 0.296 444 Y C 1.902 177.844 175.900 0.070 0.000 1.154 444 Y CA 1.046 59.211 58.100 0.109 0.000 1.325 444 Y CB -0.330 38.211 38.460 0.135 0.000 1.007 444 Y HN 0.303 nan 8.280 nan 0.000 0.542 445 E N -1.145 119.158 120.200 0.171 0.000 2.481 445 E HA 0.088 3.806 4.350 -1.054 0.000 0.198 445 E C -0.057 176.596 176.600 0.089 0.000 1.027 445 E CA 0.228 56.697 56.400 0.115 0.000 0.900 445 E CB 0.423 30.168 29.700 0.075 0.000 0.993 445 E HN 0.062 nan 8.360 nan 0.000 0.482 446 T N 0.761 115.358 114.554 0.071 0.000 3.250 446 T HA 0.130 3.848 4.350 -1.054 0.000 0.391 446 T C -0.059 174.740 174.700 0.165 0.000 1.502 446 T CA -0.434 61.711 62.100 0.076 0.000 1.320 446 T CB 0.099 68.936 68.868 -0.052 0.000 1.102 446 T HN 0.035 nan 8.240 nan 0.000 0.610 447 F N 2.524 122.482 119.950 0.012 0.000 2.234 447 F HA -0.017 3.873 4.527 -1.062 0.000 0.299 447 F C 1.622 177.451 175.800 0.048 0.000 1.087 447 F CA 1.002 58.975 58.000 -0.044 0.000 1.340 447 F CB 0.077 38.908 39.000 -0.283 0.000 1.031 447 F HN 0.331 nan 8.300 nan 0.000 0.500 448 D N -0.994 119.437 120.400 0.050 0.000 2.182 448 D HA -0.253 3.755 4.640 -1.054 0.000 0.201 448 D C 1.946 178.285 176.300 0.065 0.000 0.986 448 D CA 1.383 55.408 54.000 0.043 0.000 0.847 448 D CB -0.547 40.339 40.800 0.143 0.000 0.942 448 D HN 0.426 nan 8.370 nan 0.000 0.467 449 Y N 1.395 121.705 120.300 0.016 0.000 2.176 449 Y HA -0.116 3.884 4.550 -0.917 0.000 0.291 449 Y C 2.416 178.322 175.900 0.011 0.000 1.122 449 Y CA 1.845 59.989 58.100 0.074 0.000 1.128 449 Y CB -0.103 38.470 38.460 0.187 0.000 1.005 449 Y HN -0.108 nan 8.280 nan 0.000 0.509 450 E N -0.425 119.760 120.200 -0.025 0.000 2.085 450 E HA -0.305 3.412 4.350 -1.054 0.000 0.194 450 E C 2.137 178.707 176.600 -0.050 0.000 0.994 450 E CA 1.611 57.891 56.400 -0.201 0.000 0.801 450 E CB -0.608 28.929 29.700 -0.271 0.000 0.743 450 E HN 0.519 nan 8.360 nan 0.000 0.453 451 F N 1.244 120.904 119.950 -0.484 0.000 2.161 451 F HA -0.179 3.711 4.527 -1.062 0.000 0.300 451 F C 1.892 177.597 175.800 -0.159 0.000 1.089 451 F CA 1.417 59.115 58.000 -0.503 0.000 1.282 451 F CB 0.153 38.581 39.000 -0.954 0.000 1.010 451 F HN -0.087 nan 8.300 nan 0.000 0.485 452 K N -0.064 120.263 120.400 -0.122 0.000 2.314 452 K HA 0.111 3.799 4.320 -1.054 0.000 0.198 452 K C -0.109 176.429 176.600 -0.104 0.000 1.045 452 K CA 0.472 56.666 56.287 -0.155 0.000 0.988 452 K CB -0.288 32.130 32.500 -0.137 0.000 0.783 452 K HN 0.326 nan 8.250 nan 0.000 0.484 453 N N 0.398 118.986 118.700 -0.188 0.000 2.813 453 N HA 0.064 4.172 4.740 -1.054 0.000 0.282 453 N C -0.091 175.453 175.510 0.056 0.000 1.748 453 N CA -0.080 52.894 53.050 -0.127 0.000 0.860 453 N CB 0.368 38.561 38.487 -0.490 0.000 1.204 453 N HN -0.060 nan 8.380 nan 0.000 0.490 454 F N 0.319 120.148 119.950 -0.203 0.000 2.270 454 F HA 0.174 4.066 4.527 -1.059 0.000 0.295 454 F C -0.039 175.415 175.800 -0.576 0.000 1.087 454 F CA 0.429 58.159 58.000 -0.451 0.000 1.365 454 F CB 0.338 38.867 39.000 -0.786 0.000 1.056 454 F HN 0.153 nan 8.300 nan 0.000 0.506 455 W N 2.121 123.335 121.300 -0.144 0.000 2.361 455 W HA 0.539 4.570 4.660 -1.048 0.000 0.314 455 W C -0.834 175.634 176.519 -0.085 0.000 1.041 455 W CA -0.752 56.335 57.345 -0.430 0.000 1.241 455 W CB 0.764 29.753 29.460 -0.784 0.000 1.279 455 W HN -0.312 nan 8.180 nan 0.000 0.436 456 L N 1.577 122.869 121.223 0.115 0.000 2.440 456 L HA 0.339 4.046 4.340 -1.054 0.000 0.262 456 L C 1.708 178.768 176.870 0.317 0.000 1.072 456 L CA -0.766 54.176 54.840 0.170 0.000 0.798 456 L CB 0.617 42.667 42.059 -0.016 0.000 1.307 456 L HN 0.503 nan 8.230 nan 0.000 0.475 457 N N 0.805 119.675 118.700 0.284 0.000 2.069 457 N HA -0.204 3.904 4.740 -1.054 0.000 0.196 457 N C 1.597 177.330 175.510 0.371 0.000 1.024 457 N CA 2.194 55.460 53.050 0.359 0.000 0.869 457 N CB -0.207 38.416 38.487 0.227 0.000 1.035 457 N HN 0.790 nan 8.380 nan 0.000 0.434 458 G N -0.810 108.122 108.800 0.221 0.000 2.440 458 G HA2 -0.296 3.032 3.960 -1.054 0.000 0.218 458 G HA3 -0.296 3.032 3.960 -1.054 0.000 0.218 458 G C 1.419 176.484 174.900 0.274 0.000 1.154 458 G CA 1.175 46.426 45.100 0.251 0.000 0.767 458 G HN 0.493 nan 8.290 nan 0.000 0.552 459 N N -0.366 118.455 118.700 0.203 0.000 2.084 459 N HA -0.112 3.996 4.740 -1.054 0.000 0.190 459 N C 1.966 177.393 175.510 -0.138 0.000 1.030 459 N CA 1.416 54.534 53.050 0.113 0.000 0.849 459 N CB -0.351 38.178 38.487 0.071 0.000 1.012 459 N HN 0.413 nan 8.380 nan 0.000 0.423 460 Y N -0.329 119.949 120.300 -0.037 0.000 2.181 460 Y HA -0.197 3.718 4.550 -1.058 0.000 0.288 460 Y C 1.939 177.463 175.900 -0.626 0.000 1.146 460 Y CA 1.212 58.992 58.100 -0.533 0.000 1.164 460 Y CB -0.566 37.631 38.460 -0.438 0.000 0.982 460 Y HN 0.134 nan 8.280 nan 0.000 0.515 461 Y N -1.471 118.802 120.300 -0.045 0.000 2.181 461 Y HA -0.282 3.636 4.550 -1.053 0.000 0.288 461 Y C 2.689 178.493 175.900 -0.160 0.000 1.146 461 Y CA 1.306 59.426 58.100 0.033 0.000 1.164 461 Y CB -0.845 37.731 38.460 0.194 0.000 0.982 461 Y HN 0.132 nan 8.280 nan 0.000 0.515 462 C N -0.497 118.789 119.300 -0.023 0.000 2.401 462 C HA -0.217 3.610 4.460 -1.054 0.000 0.276 462 C C 2.612 177.339 174.990 -0.438 0.000 1.233 462 C CA 0.701 59.637 59.018 -0.138 0.000 1.753 462 C CB -1.211 26.504 27.740 -0.042 0.000 2.029 462 C HN 0.459 nan 8.230 nan 0.000 0.478 463 I N -0.177 119.968 120.570 -0.708 0.000 2.235 463 I HA -0.041 3.496 4.170 -1.054 0.000 0.241 463 I C 2.296 177.915 176.117 -0.830 0.000 1.085 463 I CA 1.666 62.359 61.300 -1.012 0.000 1.378 463 I CB -1.688 35.361 38.000 -1.586 0.000 1.076 463 I HN 0.160 nan 8.210 nan 0.000 0.415 464 F N 1.582 121.073 119.950 -0.765 0.000 2.102 464 F HA -0.102 3.794 4.527 -1.052 0.000 0.298 464 F C 2.692 178.188 175.800 -0.506 0.000 1.105 464 F CA 1.024 58.600 58.000 -0.707 0.000 1.239 464 F CB -1.649 36.715 39.000 -1.060 0.000 0.991 464 F HN 0.042 nan 8.300 nan 0.000 0.474 465 A N 0.282 122.985 122.820 -0.196 0.000 1.902 465 A HA -0.021 3.666 4.320 -1.054 0.000 0.217 465 A C 2.614 179.961 177.584 -0.395 0.000 1.181 465 A CA 1.734 53.691 52.037 -0.133 0.000 0.623 465 A CB -1.563 17.431 19.000 -0.010 0.000 0.818 465 A HN 0.399 nan 8.150 nan 0.000 0.443 466 G N -0.141 108.170 108.800 -0.815 0.000 2.440 466 G HA2 -0.175 3.152 3.960 -1.054 0.000 0.218 466 G HA3 -0.175 3.152 3.960 -1.054 0.000 0.218 466 G C 1.440 175.511 174.900 -1.381 0.000 1.154 466 G CA 1.051 45.170 45.100 -1.635 0.000 0.767 466 G HN 0.448 nan 8.290 nan 0.000 0.552 467 L N 0.287 120.904 121.223 -1.010 0.000 2.465 467 L HA 0.205 3.912 4.340 -1.054 0.000 0.224 467 L C 2.113 178.837 176.870 -0.244 0.000 1.145 467 L CA 0.576 55.150 54.840 -0.443 0.000 0.834 467 L CB -0.034 41.825 42.059 -0.334 0.000 0.944 467 L HN 0.428 nan 8.230 nan 0.000 0.451 468 G N 0.172 108.833 108.800 -0.231 0.000 2.141 468 G HA2 -0.312 3.016 3.960 -1.054 0.000 0.231 468 G HA3 -0.312 3.016 3.960 -1.054 0.000 0.231 468 G C 0.238 175.092 174.900 -0.078 0.000 0.984 468 G CA 0.080 45.113 45.100 -0.112 0.000 0.660 468 G HN 0.265 nan 8.290 nan 0.000 0.525 469 M N 1.547 121.087 119.600 -0.100 0.000 2.055 469 M HA 0.686 4.534 4.480 -1.054 0.000 0.347 469 M C -0.272 176.076 176.300 0.079 0.000 1.123 469 M CA -0.535 54.727 55.300 -0.064 0.000 1.035 469 M CB 0.278 32.769 32.600 -0.182 0.000 1.484 469 M HN 0.138 nan 8.290 nan 0.000 0.428 470 L N 6.159 127.421 121.223 0.064 0.000 2.334 470 L HA 0.673 4.380 4.340 -1.054 0.000 0.270 470 L C -2.167 174.635 176.870 -0.113 0.000 1.018 470 L CA -2.202 52.668 54.840 0.051 0.000 0.811 470 L CB 1.475 43.561 42.059 0.044 0.000 1.271 470 L HN 0.498 nan 8.230 nan 0.000 0.443 471 P HA 0.014 nan 4.420 nan 0.000 0.270 471 P C -0.327 176.852 177.300 -0.203 0.000 1.227 471 P CA -0.191 62.658 63.100 -0.418 0.000 0.788 471 P CB 0.536 31.918 31.700 -0.530 0.000 0.926 472 D N 0.279 120.584 120.400 -0.157 0.000 2.218 472 D HA -0.085 3.923 4.640 -1.054 0.000 0.204 472 D C 0.887 177.126 176.300 -0.101 0.000 0.976 472 D CA 1.476 55.413 54.000 -0.104 0.000 0.853 472 D CB 0.130 40.882 40.800 -0.080 0.000 0.939 472 D HN 0.493 nan 8.370 nan 0.000 0.481 473 R N -1.461 118.969 120.500 -0.116 0.000 2.728 473 R HA 0.386 4.094 4.340 -1.054 0.000 0.274 473 R C -0.831 175.401 176.300 -0.113 0.000 1.032 473 R CA -0.790 55.248 56.100 -0.103 0.000 0.866 473 R CB 0.737 30.990 30.300 -0.077 0.000 1.263 473 R HN -0.068 nan 8.270 nan 0.000 0.475 474 S N 0.923 116.559 115.700 -0.106 0.000 2.600 474 S HA 0.265 4.103 4.470 -1.054 0.000 0.265 474 S C 0.646 175.209 174.600 -0.062 0.000 1.325 474 S CA -0.963 57.175 58.200 -0.103 0.000 1.002 474 S CB 0.536 63.670 63.200 -0.109 0.000 0.921 474 S HN 0.480 nan 8.310 nan 0.000 0.554 475 L N 2.181 123.387 121.223 -0.029 0.000 2.628 475 L HA 0.069 3.777 4.340 -1.054 0.000 0.274 475 L C -1.266 175.597 176.870 -0.011 0.000 1.209 475 L CA -1.186 53.660 54.840 0.009 0.000 0.930 475 L CB 0.455 42.531 42.059 0.028 0.000 1.183 475 L HN 0.632 nan 8.230 nan 0.000 0.492 476 P HA -0.223 nan 4.420 nan 0.000 0.217 476 P C 1.495 178.843 177.300 0.080 0.000 1.148 476 P CA 0.734 63.849 63.100 0.025 0.000 0.828 476 P CB 0.198 31.925 31.700 0.044 0.000 0.783 477 L N -0.649 120.625 121.223 0.085 0.000 2.089 477 L HA -0.185 3.523 4.340 -1.054 0.000 0.213 477 L C 2.042 178.987 176.870 0.125 0.000 1.079 477 L CA 1.784 56.704 54.840 0.133 0.000 0.758 477 L CB -1.334 40.747 42.059 0.037 0.000 0.891 477 L HN -0.068 nan 8.230 nan 0.000 0.433 478 L N -1.019 120.211 121.223 0.012 0.000 2.265 478 L HA -0.175 3.532 4.340 -1.054 0.000 0.215 478 L C 2.314 179.173 176.870 -0.019 0.000 1.117 478 L CA 0.479 55.304 54.840 -0.025 0.000 0.782 478 L CB -0.621 41.368 42.059 -0.116 0.000 0.914 478 L HN 0.373 nan 8.230 nan 0.000 0.441 479 Q N -0.738 119.017 119.800 -0.076 0.000 2.436 479 Q HA -0.124 3.583 4.340 -1.054 0.000 0.209 479 Q C 1.255 177.092 176.000 -0.272 0.000 0.965 479 Q CA 1.172 56.859 55.803 -0.193 0.000 0.910 479 Q CB -0.169 28.399 28.738 -0.283 0.000 0.980 479 Q HN 0.645 nan 8.270 nan 0.000 0.491 480 H N -0.920 118.147 119.070 -0.005 0.000 2.586 480 H HA 0.257 4.180 4.556 -1.054 0.000 0.273 480 H C 0.094 175.428 175.328 0.010 0.000 0.997 480 H CA 0.066 56.114 56.048 0.000 0.000 1.177 480 H CB 0.619 30.380 29.762 -0.003 0.000 1.471 480 H HN -0.055 nan 8.280 nan 0.000 0.538 481 R N 1.375 121.938 120.500 0.105 0.000 2.835 481 R HA 0.137 3.845 4.340 -1.054 0.000 0.290 481 R C -2.167 174.183 176.300 0.083 0.000 1.410 481 R CA -1.183 54.974 56.100 0.095 0.000 1.590 481 R CB 0.910 31.275 30.300 0.108 0.000 1.288 481 R HN 0.206 nan 8.270 nan 0.000 0.637 482 P HA -0.203 nan 4.420 nan 0.000 0.221 482 P C 1.018 178.345 177.300 0.044 0.000 1.150 482 P CA 1.141 64.268 63.100 0.045 0.000 0.800 482 P CB 0.452 32.166 31.700 0.023 0.000 0.787 483 E N 0.394 120.616 120.200 0.038 0.000 2.072 483 E HA -0.113 3.605 4.350 -1.054 0.000 0.191 483 E C 1.905 178.516 176.600 0.019 0.000 0.985 483 E CA 1.252 57.665 56.400 0.021 0.000 0.801 483 E CB -0.288 29.422 29.700 0.016 0.000 0.750 483 E HN 0.067 nan 8.360 nan 0.000 0.452 484 S N 0.579 116.312 115.700 0.056 0.000 2.368 484 S HA -0.128 3.710 4.470 -1.054 0.000 0.225 484 S C 1.932 176.559 174.600 0.044 0.000 1.030 484 S CA 1.165 59.407 58.200 0.071 0.000 0.999 484 S CB -0.251 63.060 63.200 0.185 0.000 0.844 484 S HN 0.295 nan 8.310 nan 0.000 0.459 485 I N 1.586 122.257 120.570 0.168 0.000 2.208 485 I HA -0.188 3.350 4.170 -1.054 0.000 0.245 485 I C 2.568 178.683 176.117 -0.003 0.000 1.097 485 I CA 1.103 62.499 61.300 0.159 0.000 1.363 485 I CB -0.279 37.824 38.000 0.172 0.000 1.051 485 I HN 0.158 nan 8.210 nan 0.000 0.413 486 E N 0.690 120.885 120.200 -0.009 0.000 2.072 486 E HA -0.239 3.479 4.350 -1.054 0.000 0.191 486 E C 2.071 178.627 176.600 -0.073 0.000 0.985 486 E CA 1.096 57.479 56.400 -0.028 0.000 0.801 486 E CB -0.233 29.459 29.700 -0.014 0.000 0.750 486 E HN 0.406 nan 8.360 nan 0.000 0.452 487 K N 0.489 120.822 120.400 -0.111 0.000 2.097 487 K HA -0.074 3.614 4.320 -1.054 0.000 0.206 487 K C 2.009 178.449 176.600 -0.267 0.000 1.049 487 K CA 1.178 57.370 56.287 -0.157 0.000 0.933 487 K CB -0.072 32.337 32.500 -0.150 0.000 0.717 487 K HN 0.069 nan 8.250 nan 0.000 0.442 488 A N 1.328 123.893 122.820 -0.425 0.000 1.933 488 A HA -0.178 3.510 4.320 -1.054 0.000 0.218 488 A C 1.874 179.261 177.584 -0.329 0.000 1.175 488 A CA 1.586 53.238 52.037 -0.642 0.000 0.628 488 A CB -0.453 17.887 19.000 -1.099 0.000 0.814 488 A HN 0.326 nan 8.150 nan 0.000 0.444 489 E N 0.014 120.184 120.200 -0.050 0.000 2.085 489 E HA -0.184 3.533 4.350 -1.054 0.000 0.194 489 E C 2.342 178.972 176.600 0.051 0.000 0.994 489 E CA 1.338 57.809 56.400 0.119 0.000 0.801 489 E CB -0.643 29.091 29.700 0.056 0.000 0.743 489 E HN 0.590 nan 8.360 nan 0.000 0.453 490 A N 0.855 123.650 122.820 -0.042 0.000 1.933 490 A HA -0.156 3.531 4.320 -1.054 0.000 0.218 490 A C 2.274 179.813 177.584 -0.075 0.000 1.175 490 A CA 1.613 53.623 52.037 -0.045 0.000 0.628 490 A CB -0.471 18.491 19.000 -0.063 0.000 0.814 490 A HN 0.183 nan 8.150 nan 0.000 0.444 491 M N -1.938 117.554 119.600 -0.180 0.000 2.175 491 M HA -0.040 3.808 4.480 -1.054 0.000 0.264 491 M C 1.895 178.077 176.300 -0.196 0.000 1.063 491 M CA 1.282 56.436 55.300 -0.244 0.000 1.119 491 M CB -0.477 31.885 32.600 -0.397 0.000 1.377 491 M HN 0.401 nan 8.290 nan 0.000 0.415 492 F N 0.907 120.821 119.950 -0.061 0.000 2.171 492 F HA -0.145 3.752 4.527 -1.050 0.000 0.300 492 F C 2.720 178.529 175.800 0.014 0.000 1.090 492 F CA 1.425 59.417 58.000 -0.012 0.000 1.293 492 F CB -1.142 37.850 39.000 -0.014 0.000 1.013 492 F HN 0.113 nan 8.300 nan 0.000 0.486 493 A N -0.839 122.084 122.820 0.172 0.000 1.898 493 A HA -0.149 3.539 4.320 -1.054 0.000 0.216 493 A C 2.431 180.057 177.584 0.070 0.000 1.181 493 A CA 1.870 53.973 52.037 0.111 0.000 0.620 493 A CB -1.091 17.953 19.000 0.072 0.000 0.819 493 A HN 0.294 nan 8.150 nan 0.000 0.442 494 S N -0.142 115.577 115.700 0.031 0.000 2.359 494 S HA -0.150 3.688 4.470 -1.054 0.000 0.224 494 S C 1.802 176.418 174.600 0.028 0.000 1.035 494 S CA 1.595 59.802 58.200 0.011 0.000 1.018 494 S CB -0.487 62.698 63.200 -0.026 0.000 0.876 494 S HN 0.549 nan 8.310 nan 0.000 0.448 495 I N 0.819 121.415 120.570 0.043 0.000 2.226 495 I HA -0.181 3.357 4.170 -1.054 0.000 0.245 495 I C 2.697 178.868 176.117 0.090 0.000 1.100 495 I CA 1.125 62.462 61.300 0.062 0.000 1.374 495 I CB -0.274 37.778 38.000 0.087 0.000 1.057 495 I HN 0.211 nan 8.210 nan 0.000 0.413 496 R N 1.117 121.687 120.500 0.117 0.000 2.092 496 R HA -0.140 3.568 4.340 -1.054 0.000 0.231 496 R C 2.454 178.801 176.300 0.079 0.000 1.119 496 R CA 1.263 57.432 56.100 0.115 0.000 0.970 496 R CB -0.053 30.326 30.300 0.133 0.000 0.864 496 R HN 0.246 nan 8.270 nan 0.000 0.440 497 R N 0.074 120.611 120.500 0.061 0.000 2.091 497 R HA -0.177 3.531 4.340 -1.054 0.000 0.238 497 R C 2.303 178.624 176.300 0.034 0.000 1.136 497 R CA 1.907 58.032 56.100 0.042 0.000 0.959 497 R CB -0.271 30.048 30.300 0.031 0.000 0.856 497 R HN 0.401 nan 8.270 nan 0.000 0.437 498 E N 0.552 120.771 120.200 0.031 0.000 2.072 498 E HA -0.171 3.546 4.350 -1.054 0.000 0.191 498 E C 1.964 178.578 176.600 0.023 0.000 0.985 498 E CA 1.037 57.449 56.400 0.020 0.000 0.801 498 E CB -0.025 29.684 29.700 0.015 0.000 0.750 498 E HN 0.359 nan 8.360 nan 0.000 0.452 499 A N 1.198 124.043 122.820 0.041 0.000 1.883 499 A HA -0.277 3.411 4.320 -1.054 0.000 0.217 499 A C 2.095 179.703 177.584 0.040 0.000 1.186 499 A CA 2.032 54.096 52.037 0.045 0.000 0.624 499 A CB -0.734 18.313 19.000 0.079 0.000 0.822 499 A HN 0.366 nan 8.150 nan 0.000 0.444 500 E N 0.031 120.258 120.200 0.045 0.000 2.072 500 E HA -0.194 3.524 4.350 -1.054 0.000 0.191 500 E C 2.132 178.747 176.600 0.024 0.000 0.985 500 E CA 1.610 58.033 56.400 0.038 0.000 0.801 500 E CB -0.321 29.404 29.700 0.042 0.000 0.750 500 E HN 0.572 nan 8.360 nan 0.000 0.452 501 R N -0.117 120.394 120.500 0.018 0.000 2.081 501 R HA -0.097 3.611 4.340 -1.054 0.000 0.235 501 R C 2.398 178.697 176.300 -0.002 0.000 1.131 501 R CA 1.562 57.666 56.100 0.007 0.000 0.960 501 R CB -0.353 29.949 30.300 0.004 0.000 0.856 501 R HN 0.286 nan 8.270 nan 0.000 0.436 502 L N 0.256 121.475 121.223 -0.006 0.000 2.046 502 L HA -0.172 3.536 4.340 -1.054 0.000 0.208 502 L C 2.895 179.756 176.870 -0.015 0.000 1.077 502 L CA 1.453 56.280 54.840 -0.022 0.000 0.747 502 L CB -0.621 41.420 42.059 -0.029 0.000 0.896 502 L HN 0.282 nan 8.230 nan 0.000 0.432 503 R N 0.231 120.733 120.500 0.004 0.000 2.119 503 R HA -0.216 3.491 4.340 -1.054 0.000 0.246 503 R C 2.078 178.384 176.300 0.011 0.000 1.146 503 R CA 2.265 58.373 56.100 0.015 0.000 0.962 503 R CB -0.262 30.055 30.300 0.030 0.000 0.863 503 R HN 0.527 nan 8.270 nan 0.000 0.442 504 T N -3.905 110.654 114.554 0.008 0.000 3.069 504 T HA 0.214 3.932 4.350 -1.054 0.000 0.252 504 T C 1.307 176.007 174.700 -0.000 0.000 1.053 504 T CA 0.297 62.402 62.100 0.008 0.000 0.964 504 T CB 0.708 69.582 68.868 0.011 0.000 1.005 504 T HN 0.065 nan 8.240 nan 0.000 0.532 505 S N 0.547 116.240 115.700 -0.011 0.000 2.539 505 S HA 0.440 4.277 4.470 -1.054 0.000 0.226 505 S C 0.479 175.056 174.600 -0.039 0.000 1.054 505 S CA -0.437 57.750 58.200 -0.022 0.000 0.910 505 S CB 0.075 63.260 63.200 -0.026 0.000 0.818 505 S HN 0.398 nan 8.310 nan 0.000 0.490 506 L N 3.956 125.148 121.223 -0.051 0.000 2.397 506 L HA 0.322 4.030 4.340 -1.054 0.000 0.271 506 L C -2.140 174.701 176.870 -0.050 0.000 1.148 506 L CA -1.778 53.012 54.840 -0.084 0.000 0.825 506 L CB 0.022 42.017 42.059 -0.107 0.000 1.117 506 L HN 0.063 nan 8.230 nan 0.000 0.456 507 P HA 0.128 nan 4.420 nan 0.000 0.276 507 P C -0.486 176.828 177.300 0.023 0.000 1.244 507 P CA -0.538 62.568 63.100 0.009 0.000 0.801 507 P CB 0.651 32.386 31.700 0.059 0.000 1.006 508 T N -1.385 113.210 114.554 0.068 0.000 2.855 508 T HA -0.035 3.682 4.350 -1.054 0.000 0.322 508 T C 1.267 176.047 174.700 0.134 0.000 1.088 508 T CA -0.009 62.151 62.100 0.101 0.000 1.104 508 T CB -0.087 68.871 68.868 0.149 0.000 0.996 508 T HN 0.380 nan 8.240 nan 0.000 0.549 509 N N 0.240 119.029 118.700 0.149 0.000 2.188 509 N HA -0.158 3.950 4.740 -1.054 0.000 0.184 509 N C 1.481 177.148 175.510 0.263 0.000 1.018 509 N CA 1.363 54.535 53.050 0.204 0.000 0.858 509 N CB -0.753 37.842 38.487 0.180 0.000 0.989 509 N HN 0.772 nan 8.380 nan 0.000 0.426 510 Y N 1.267 121.633 120.300 0.109 0.000 2.097 510 Y HA -0.166 3.751 4.550 -1.054 0.000 0.282 510 Y C 1.673 177.627 175.900 0.090 0.000 1.152 510 Y CA 2.025 60.177 58.100 0.087 0.000 1.136 510 Y CB -0.733 37.762 38.460 0.059 0.000 0.975 510 Y HN 0.072 nan 8.280 nan 0.000 0.498 511 D N -0.949 119.405 120.400 -0.076 0.000 2.123 511 D HA -0.231 3.777 4.640 -1.054 0.000 0.196 511 D C 1.989 178.257 176.300 -0.053 0.000 0.992 511 D CA 1.714 55.620 54.000 -0.158 0.000 0.833 511 D CB -0.792 40.003 40.800 -0.009 0.000 0.954 511 D HN 0.501 nan 8.370 nan 0.000 0.455 512 Y N 1.106 121.381 120.300 -0.042 0.000 2.200 512 Y HA -0.086 3.832 4.550 -1.053 0.000 0.290 512 Y C 2.166 178.081 175.900 0.025 0.000 1.137 512 Y CA 1.096 59.199 58.100 0.004 0.000 1.163 512 Y CB -0.286 38.199 38.460 0.042 0.000 0.988 512 Y HN -0.079 nan 8.280 nan 0.000 0.518 513 L N -0.464 120.798 121.223 0.065 0.000 2.017 513 L HA -0.243 3.465 4.340 -1.054 0.000 0.208 513 L C 2.646 179.422 176.870 -0.157 0.000 1.073 513 L CA 1.495 56.311 54.840 -0.041 0.000 0.745 513 L CB -0.570 41.514 42.059 0.041 0.000 0.894 513 L HN 0.112 nan 8.230 nan 0.000 0.432 514 R N 0.049 120.425 120.500 -0.206 0.000 2.096 514 R HA -0.205 3.502 4.340 -1.054 0.000 0.240 514 R C 2.627 178.808 176.300 -0.199 0.000 1.139 514 R CA 2.003 57.963 56.100 -0.233 0.000 0.952 514 R CB -0.630 29.445 30.300 -0.375 0.000 0.854 514 R HN 0.523 nan 8.270 nan 0.000 0.436 515 S N 0.974 116.542 115.700 -0.219 0.000 2.368 515 S HA -0.127 3.711 4.470 -1.054 0.000 0.225 515 S C 2.139 176.600 174.600 -0.232 0.000 1.030 515 S CA 0.946 59.024 58.200 -0.204 0.000 0.999 515 S CB -0.532 62.552 63.200 -0.193 0.000 0.844 515 S HN 0.240 nan 8.310 nan 0.000 0.459 516 L N 0.359 121.386 121.223 -0.327 0.000 1.989 516 L HA 0.072 3.779 4.340 -1.054 0.000 0.211 516 L C 1.581 178.340 176.870 -0.185 0.000 1.071 516 L CA 1.459 56.128 54.840 -0.284 0.000 0.749 516 L CB -0.230 41.631 42.059 -0.331 0.000 0.890 516 L HN 0.433 nan 8.230 nan 0.000 0.431 517 R N -0.653 119.748 120.500 -0.165 0.000 2.808 517 R HA 0.160 3.868 4.340 -1.054 0.000 0.254 517 R C -1.553 174.686 176.300 -0.102 0.000 1.145 517 R CA -0.506 55.522 56.100 -0.119 0.000 1.066 517 R CB 1.121 31.351 30.300 -0.117 0.000 1.268 517 R HN -0.099 nan 8.270 nan 0.000 0.447 518 D N 0.000 120.354 120.400 -0.077 0.000 6.856 518 D HA 0.000 4.008 4.640 -1.054 0.000 0.175 518 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 518 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 518 D HN 0.000 nan 8.370 nan 0.000 0.683