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 2aqj_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKPIKNIVIV GGGTAGWMAA SYLVRALQQQ ANITLIESAA IPRIGVGEAT DATA SEQUENCE IPSLQKVFFD FLGIPEREWM PQVNGAFKAA IKFVNWRKSP DPSRDDHFYH DATA SEQUENCE LFGNVPNCDG VPLTHYWLRK REQGFQQPME YACYPQPGAL DGKLAPCLSD DATA SEQUENCE GTRQMSHAWH FDAHLVADFL KRWAVERGVN RVVDEVVDVR LNNRGYISNL DATA SEQUENCE LTKEGRTLEA DLFIDCSGMR GLLINQALKE PFIDMSDYLL CDSAVASAVP DATA SEQUENCE NDDARDGVEP YTSSIAMNSG WTWKIPMLGR FGSGYVFSSH FTSRDQATAD DATA SEQUENCE FLKLWGLSDN QPLNQIKFRV GRNKRAWVNN CVSIGLSSCF LEPLESTGIY DATA SEQUENCE FIYAALYQLV KHFPDTSFDP RLSDAFNAEI VHMFDDCRDF VQAHYFTTSR DATA SEQUENCE DDTPFWLANR HDLRLSDAIK EKVQRYKAGL PLTTTSFDDS TYYETFDYEF DATA SEQUENCE KNFWLNGNYY CIFAGLGMLP DRSLPLLQHR PESIEKAEAM FASIRREAER DATA SEQUENCE LRTSLPTNYD YLRSLRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.502 175.510 -0.013 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 2 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 3 K N 2.186 122.578 120.400 -0.012 0.000 2.401 3 K HA 0.233 4.191 4.320 -0.604 0.000 0.278 3 K C -2.215 174.375 176.600 -0.017 0.000 1.018 3 K CA -0.782 55.500 56.287 -0.008 0.000 0.981 3 K CB 0.389 32.888 32.500 -0.002 0.000 0.933 3 K HN 0.236 nan 8.250 nan 0.000 0.477 4 P HA -0.006 nan 4.420 nan 0.000 0.272 4 P C -0.030 177.275 177.300 0.008 0.000 1.230 4 P CA -0.327 62.779 63.100 0.011 0.000 0.788 4 P CB 0.379 32.100 31.700 0.034 0.000 0.949 5 I N 2.061 122.644 120.570 0.021 0.000 2.668 5 I HA -0.031 3.777 4.170 -0.604 0.000 0.285 5 I C 1.627 177.782 176.117 0.063 0.000 1.168 5 I CA 0.903 62.221 61.300 0.030 0.000 1.424 5 I CB -0.221 37.810 38.000 0.052 0.000 1.377 5 I HN 0.622 nan 8.210 nan 0.000 0.560 6 K N 5.132 125.550 120.400 0.031 0.000 2.362 6 K HA 0.161 4.119 4.320 -0.604 0.000 0.203 6 K C 0.238 176.841 176.600 0.005 0.000 1.198 6 K CA 0.091 56.390 56.287 0.019 0.000 0.908 6 K CB 0.605 33.110 32.500 0.009 0.000 1.236 6 K HN 0.553 nan 8.250 nan 0.000 0.487 7 N N 1.430 120.120 118.700 -0.017 0.000 2.408 7 N HA 0.308 4.685 4.740 -0.604 0.000 0.280 7 N C -1.023 174.424 175.510 -0.104 0.000 1.002 7 N CA -0.176 52.842 53.050 -0.054 0.000 0.907 7 N CB 1.808 40.256 38.487 -0.065 0.000 1.161 7 N HN 0.131 nan 8.380 nan 0.000 0.488 8 I N 1.407 121.917 120.570 -0.100 0.000 2.465 8 I HA 0.351 4.159 4.170 -0.604 0.000 0.291 8 I C -0.481 175.537 176.117 -0.166 0.000 1.014 8 I CA -0.982 60.234 61.300 -0.140 0.000 1.093 8 I CB 2.210 40.190 38.000 -0.034 0.000 1.267 8 I HN -0.033 nan 8.210 nan 0.000 0.431 9 V N 7.140 126.895 119.914 -0.265 0.000 2.448 9 V HA 0.461 4.219 4.120 -0.604 0.000 0.295 9 V C -0.087 175.971 176.094 -0.060 0.000 1.025 9 V CA -0.458 61.753 62.300 -0.147 0.000 0.859 9 V CB 1.990 33.737 31.823 -0.127 0.000 0.988 9 V HN 0.465 nan 8.190 nan 0.000 0.431 10 I N 5.214 125.747 120.570 -0.060 0.000 2.321 10 I HA 0.386 4.193 4.170 -0.604 0.000 0.291 10 I C -0.321 175.755 176.117 -0.068 0.000 0.998 10 I CA -0.650 60.607 61.300 -0.071 0.000 1.227 10 I CB 1.809 39.721 38.000 -0.146 0.000 1.368 10 I HN 0.252 nan 8.210 nan 0.000 0.466 11 V N 5.928 125.827 119.914 -0.026 0.000 2.364 11 V HA 0.808 4.566 4.120 -0.604 0.000 0.272 11 V C 0.447 176.503 176.094 -0.064 0.000 1.036 11 V CA -0.230 62.053 62.300 -0.029 0.000 0.880 11 V CB 0.640 32.468 31.823 0.008 0.000 0.991 11 V HN 1.051 nan 8.190 nan 0.000 0.460 12 G N 3.543 112.288 108.800 -0.093 0.000 2.931 12 G HA2 0.319 3.916 3.960 -0.604 0.000 0.675 12 G HA3 0.319 3.916 3.960 -0.604 0.000 0.675 12 G C -0.029 174.756 174.900 -0.191 0.000 1.339 12 G CA -0.412 44.635 45.100 -0.089 0.000 0.866 12 G HN 1.121 nan 8.290 nan 0.000 0.616 13 G N 0.191 108.940 108.800 -0.085 0.000 4.144 13 G HA2 0.683 4.281 3.960 -0.604 0.000 0.297 13 G HA3 0.683 4.281 3.960 -0.604 0.000 0.297 13 G C 0.765 175.793 174.900 0.215 0.000 1.090 13 G CA 0.998 46.065 45.100 -0.055 0.000 0.870 13 G HN 1.283 nan 8.290 nan 0.000 0.532 14 G N -0.409 108.465 108.800 0.124 0.000 2.531 14 G HA2 0.368 3.965 3.960 -0.604 0.000 0.281 14 G HA3 0.368 3.965 3.960 -0.604 0.000 0.281 14 G C 1.160 176.192 174.900 0.220 0.000 1.382 14 G CA 0.421 45.639 45.100 0.195 0.000 1.045 14 G HN 0.031 nan 8.290 nan 0.000 0.533 15 T N 0.772 115.432 114.554 0.177 0.000 2.685 15 T HA -0.207 3.780 4.350 -0.604 0.000 0.268 15 T C 2.705 177.450 174.700 0.075 0.000 1.034 15 T CA 2.212 64.390 62.100 0.131 0.000 1.149 15 T CB -0.447 68.473 68.868 0.087 0.000 0.860 15 T HN 0.609 nan 8.240 nan 0.000 0.449 16 A N 1.334 124.183 122.820 0.047 0.000 1.873 16 A HA 0.151 4.108 4.320 -0.604 0.000 0.215 16 A C 2.683 180.260 177.584 -0.012 0.000 1.186 16 A CA 1.838 53.879 52.037 0.006 0.000 0.616 16 A CB -1.386 17.623 19.000 0.015 0.000 0.823 16 A HN 0.517 nan 8.150 nan 0.000 0.442 17 G N -1.687 107.077 108.800 -0.061 0.000 2.418 17 G HA2 -0.237 3.360 3.960 -0.604 0.000 0.217 17 G HA3 -0.237 3.360 3.960 -0.604 0.000 0.217 17 G C 1.428 176.178 174.900 -0.250 0.000 1.158 17 G CA 0.885 45.855 45.100 -0.217 0.000 0.771 17 G HN 0.671 nan 8.290 nan 0.000 0.545 18 W N 0.262 121.614 121.300 0.086 0.000 2.467 18 W HA 0.215 4.512 4.660 -0.606 0.000 0.275 18 W C 2.859 179.472 176.519 0.157 0.000 1.239 18 W CA 0.080 57.497 57.345 0.120 0.000 1.266 18 W CB -0.062 29.471 29.460 0.121 0.000 1.112 18 W HN 0.092 nan 8.180 nan 0.000 0.576 19 M N -0.170 119.587 119.600 0.261 0.000 2.132 19 M HA -0.160 3.958 4.480 -0.604 0.000 0.263 19 M C 2.448 178.935 176.300 0.311 0.000 1.065 19 M CA 1.842 57.264 55.300 0.205 0.000 1.122 19 M CB -0.799 31.662 32.600 -0.231 0.000 1.365 19 M HN 0.064 nan 8.290 nan 0.000 0.411 20 A N 0.526 123.443 122.820 0.162 0.000 1.883 20 A HA -0.110 3.847 4.320 -0.604 0.000 0.217 20 A C 2.360 180.069 177.584 0.208 0.000 1.186 20 A CA 2.081 54.207 52.037 0.148 0.000 0.624 20 A CB -1.009 18.011 19.000 0.033 0.000 0.822 20 A HN 0.502 nan 8.150 nan 0.000 0.444 21 A N 0.238 123.164 122.820 0.178 0.000 1.877 21 A HA -0.126 3.832 4.320 -0.604 0.000 0.216 21 A C 2.567 180.360 177.584 0.348 0.000 1.186 21 A CA 2.668 54.833 52.037 0.214 0.000 0.620 21 A CB -1.036 18.095 19.000 0.217 0.000 0.822 21 A HN 1.009 nan 8.150 nan 0.000 0.443 22 S N -1.979 113.997 115.700 0.460 0.000 2.371 22 S HA -0.182 3.925 4.470 -0.604 0.000 0.224 22 S C 1.991 176.828 174.600 0.395 0.000 1.029 22 S CA 1.341 59.848 58.200 0.511 0.000 0.978 22 S CB -0.878 62.572 63.200 0.417 0.000 0.833 22 S HN 0.549 nan 8.310 nan 0.000 0.466 23 Y N 2.244 122.707 120.300 0.271 0.000 2.181 23 Y HA 0.016 4.202 4.550 -0.608 0.000 0.288 23 Y C 2.165 178.212 175.900 0.245 0.000 1.146 23 Y CA 1.600 59.851 58.100 0.251 0.000 1.164 23 Y CB -0.327 38.276 38.460 0.239 0.000 0.982 23 Y HN 0.204 nan 8.280 nan 0.000 0.515 24 L N -1.661 119.760 121.223 0.330 0.000 2.093 24 L HA -0.182 3.796 4.340 -0.604 0.000 0.208 24 L C 2.442 179.367 176.870 0.092 0.000 1.085 24 L CA 0.872 55.816 54.840 0.173 0.000 0.755 24 L CB -0.702 41.447 42.059 0.151 0.000 0.904 24 L HN 0.110 nan 8.230 nan 0.000 0.435 25 V N 0.134 120.134 119.914 0.143 0.000 2.515 25 V HA -0.272 3.486 4.120 -0.604 0.000 0.250 25 V C 2.799 178.920 176.094 0.044 0.000 1.058 25 V CA 1.774 64.126 62.300 0.087 0.000 1.064 25 V CB -0.193 31.696 31.823 0.110 0.000 0.675 25 V HN 0.425 nan 8.190 nan 0.000 0.461 26 R N 0.736 121.291 120.500 0.092 0.000 2.062 26 R HA 0.069 4.047 4.340 -0.604 0.000 0.229 26 R C 2.160 178.391 176.300 -0.115 0.000 1.128 26 R CA 2.019 58.099 56.100 -0.034 0.000 0.960 26 R CB -1.062 29.179 30.300 -0.099 0.000 0.855 26 R HN 0.436 nan 8.270 nan 0.000 0.432 27 A N 0.582 123.410 122.820 0.013 0.000 1.933 27 A HA 0.029 3.986 4.320 -0.604 0.000 0.218 27 A C 1.066 178.590 177.584 -0.101 0.000 1.175 27 A CA 1.073 53.137 52.037 0.046 0.000 0.628 27 A CB -0.406 18.606 19.000 0.021 0.000 0.814 27 A HN 0.292 nan 8.150 nan 0.000 0.444 28 L N 0.836 121.980 121.223 -0.132 0.000 2.512 28 L HA 0.119 4.096 4.340 -0.604 0.000 0.247 28 L C 1.032 177.839 176.870 -0.104 0.000 1.204 28 L CA -0.653 54.087 54.840 -0.167 0.000 1.153 28 L CB 0.373 42.313 42.059 -0.198 0.000 1.415 28 L HN 0.306 nan 8.230 nan 0.000 0.406 29 Q N 0.642 120.382 119.800 -0.101 0.000 2.118 29 Q HA -0.169 3.809 4.340 -0.604 0.000 0.211 29 Q C 0.523 176.480 176.000 -0.072 0.000 0.998 29 Q CA 1.588 57.338 55.803 -0.088 0.000 0.872 29 Q CB 0.052 28.738 28.738 -0.086 0.000 0.925 29 Q HN 0.629 nan 8.270 nan 0.000 0.414 30 Q N -1.091 118.670 119.800 -0.065 0.000 2.496 30 Q HA 0.300 4.278 4.340 -0.604 0.000 0.286 30 Q C 0.148 176.124 176.000 -0.040 0.000 1.103 30 Q CA -0.526 55.248 55.803 -0.049 0.000 0.813 30 Q CB 1.572 30.286 28.738 -0.041 0.000 1.444 30 Q HN 0.178 nan 8.270 nan 0.000 0.443 31 Q N -2.135 117.648 119.800 -0.027 0.000 2.282 31 Q HA -0.215 3.762 4.340 -0.604 0.000 0.182 31 Q C -0.475 175.523 176.000 -0.005 0.000 0.609 31 Q CA 1.399 57.195 55.803 -0.013 0.000 1.397 31 Q CB -1.495 27.239 28.738 -0.006 0.000 1.458 31 Q HN 0.707 nan 8.270 nan 0.000 0.852 32 A N 1.344 124.157 122.820 -0.012 0.000 2.304 32 A HA 0.636 4.593 4.320 -0.604 0.000 0.323 32 A C -0.439 177.142 177.584 -0.005 0.000 1.195 32 A CA -0.318 51.719 52.037 0.001 0.000 0.826 32 A CB 0.949 19.951 19.000 0.002 0.000 1.184 32 A HN 0.190 nan 8.150 nan 0.000 0.496 33 N N 1.911 120.609 118.700 -0.003 0.000 2.446 33 N HA 0.572 4.949 4.740 -0.604 0.000 0.265 33 N C -1.292 174.212 175.510 -0.010 0.000 0.975 33 N CA -0.239 52.806 53.050 -0.008 0.000 0.928 33 N CB 0.528 39.008 38.487 -0.012 0.000 1.160 33 N HN 0.516 nan 8.380 nan 0.000 0.495 34 I N 2.240 122.810 120.570 -0.000 0.000 2.406 34 I HA 0.342 4.149 4.170 -0.604 0.000 0.290 34 I C -0.339 175.780 176.117 0.004 0.000 0.999 34 I CA -0.578 60.723 61.300 0.001 0.000 1.124 34 I CB 2.060 40.076 38.000 0.027 0.000 1.289 34 I HN 0.343 nan 8.210 nan 0.000 0.441 35 T N 6.965 121.507 114.554 -0.020 0.000 2.841 35 T HA 0.556 4.543 4.350 -0.604 0.000 0.283 35 T C -0.730 173.939 174.700 -0.052 0.000 1.000 35 T CA -0.471 61.620 62.100 -0.014 0.000 0.977 35 T CB 1.895 70.755 68.868 -0.012 0.000 0.979 35 T HN 0.355 nan 8.240 nan 0.000 0.446 36 L N 4.219 125.400 121.223 -0.071 0.000 2.333 36 L HA 0.730 4.707 4.340 -0.604 0.000 0.280 36 L C -1.035 175.780 176.870 -0.091 0.000 1.004 36 L CA -0.967 53.766 54.840 -0.178 0.000 0.820 36 L CB 1.072 42.833 42.059 -0.497 0.000 1.247 36 L HN 0.700 nan 8.230 nan 0.000 0.416 37 I N 4.942 125.470 120.570 -0.070 0.000 2.377 37 I HA 0.432 4.239 4.170 -0.604 0.000 0.293 37 I C -0.970 175.132 176.117 -0.025 0.000 0.987 37 I CA -0.016 61.274 61.300 -0.016 0.000 1.185 37 I CB 1.206 39.213 38.000 0.012 0.000 1.341 37 I HN 0.779 nan 8.210 nan 0.000 0.455 38 E N 4.622 124.834 120.200 0.020 0.000 2.292 38 E HA 0.347 4.335 4.350 -0.604 0.000 0.272 38 E C -1.391 175.243 176.600 0.057 0.000 0.881 38 E CA -0.916 55.506 56.400 0.038 0.000 0.754 38 E CB 1.732 31.482 29.700 0.083 0.000 1.201 38 E HN 0.423 nan 8.360 nan 0.000 0.425 39 S N 1.431 117.160 115.700 0.047 0.000 2.545 39 S HA 0.392 4.499 4.470 -0.604 0.000 0.275 39 S C 0.851 175.483 174.600 0.053 0.000 1.299 39 S CA 0.142 58.368 58.200 0.044 0.000 1.048 39 S CB 0.956 64.175 63.200 0.032 0.000 0.938 39 S HN 0.677 nan 8.310 nan 0.000 0.496 40 A N 4.276 127.124 122.820 0.047 0.000 2.119 40 A HA 0.293 4.251 4.320 -0.604 0.000 0.217 40 A C 2.027 179.632 177.584 0.036 0.000 1.153 40 A CA 1.188 53.252 52.037 0.045 0.000 0.692 40 A CB -0.695 18.328 19.000 0.038 0.000 0.799 40 A HN 1.110 nan 8.150 nan 0.000 0.458 41 A N -0.781 122.058 122.820 0.031 0.000 2.147 41 A HA 0.436 4.393 4.320 -0.604 0.000 0.211 41 A C 0.684 178.285 177.584 0.027 0.000 1.160 41 A CA 0.197 52.249 52.037 0.025 0.000 0.781 41 A CB -0.102 18.910 19.000 0.020 0.000 0.842 41 A HN 0.384 nan 8.150 nan 0.000 0.475 42 I N 1.646 122.236 120.570 0.034 0.000 2.354 42 I HA 0.296 4.104 4.170 -0.604 0.000 0.286 42 I C -2.510 173.638 176.117 0.053 0.000 1.007 42 I CA -2.113 59.209 61.300 0.036 0.000 1.167 42 I CB 1.702 39.720 38.000 0.029 0.000 1.320 42 I HN 0.008 nan 8.210 nan 0.000 0.458 43 P HA 0.277 nan 4.420 nan 0.000 0.272 43 P C -0.437 176.933 177.300 0.116 0.000 1.230 43 P CA -0.449 62.701 63.100 0.085 0.000 0.788 43 P CB 0.577 32.327 31.700 0.085 0.000 0.949 44 R N 0.875 121.483 120.500 0.179 0.000 2.577 44 R HA 0.402 4.379 4.340 -0.604 0.000 0.269 44 R C 0.176 176.598 176.300 0.205 0.000 1.084 44 R CA -0.728 55.499 56.100 0.211 0.000 1.163 44 R CB 0.451 30.936 30.300 0.308 0.000 1.100 44 R HN 0.456 nan 8.270 nan 0.000 0.547 45 I N 1.413 122.065 120.570 0.137 0.000 2.301 45 I HA 0.223 4.030 4.170 -0.604 0.000 0.292 45 I C 0.247 176.376 176.117 0.020 0.000 1.046 45 I CA 0.152 61.506 61.300 0.091 0.000 1.282 45 I CB 1.322 39.365 38.000 0.072 0.000 1.409 45 I HN 0.706 nan 8.210 nan 0.000 0.484 46 G N 5.278 114.020 108.800 -0.096 0.000 2.704 46 G HA2 0.419 4.016 3.960 -0.604 0.000 0.279 46 G HA3 0.419 4.016 3.960 -0.604 0.000 0.279 46 G C 0.187 175.009 174.900 -0.130 0.000 1.510 46 G CA -0.368 44.578 45.100 -0.258 0.000 1.144 46 G HN 0.468 nan 8.290 nan 0.000 0.564 47 V N 0.130 120.050 119.914 0.009 0.000 3.471 47 V HA 0.669 4.426 4.120 -0.604 0.000 0.258 47 V C 1.091 177.296 176.094 0.184 0.000 1.192 47 V CA 0.163 62.550 62.300 0.147 0.000 1.116 47 V CB -0.242 31.752 31.823 0.284 0.000 0.792 47 V HN 2.072 nan 8.190 nan 0.000 0.459 48 G N 0.275 109.137 108.800 0.104 0.000 3.448 48 G HA2 0.056 3.654 3.960 -0.604 0.000 0.685 48 G HA3 0.056 3.654 3.960 -0.604 0.000 0.685 48 G C -0.990 173.904 174.900 -0.009 0.000 1.151 48 G CA -0.487 44.684 45.100 0.119 0.000 1.023 48 G HN 0.492 nan 8.290 nan 0.000 0.499 49 E N -0.051 120.121 120.200 -0.047 0.000 2.266 49 E HA 0.834 4.822 4.350 -0.604 0.000 0.268 49 E C 0.307 176.724 176.600 -0.305 0.000 0.879 49 E CA 0.164 56.459 56.400 -0.176 0.000 0.762 49 E CB 2.074 31.755 29.700 -0.031 0.000 1.199 49 E HN 1.327 nan 8.360 nan 0.000 0.422 50 A N 1.568 124.283 122.820 -0.176 0.000 2.355 50 A HA 0.852 4.810 4.320 -0.604 0.000 0.324 50 A C -0.314 177.283 177.584 0.022 0.000 1.117 50 A CA -0.411 51.637 52.037 0.019 0.000 0.785 50 A CB 1.102 20.182 19.000 0.133 0.000 1.254 50 A HN 0.637 nan 8.150 nan 0.000 0.453 51 T N -1.358 113.270 114.554 0.124 0.000 2.716 51 T HA 0.794 4.782 4.350 -0.604 0.000 0.286 51 T C -0.214 174.631 174.700 0.241 0.000 1.052 51 T CA -0.207 62.023 62.100 0.217 0.000 1.024 51 T CB 0.841 69.922 68.868 0.355 0.000 1.349 51 T HN 1.374 nan 8.240 nan 0.000 0.525 52 I N -3.037 117.670 120.570 0.229 0.000 3.042 52 I HA 0.595 4.403 4.170 -0.604 0.000 0.310 52 I C -2.596 173.452 176.117 -0.116 0.000 1.117 52 I CA -3.354 57.925 61.300 -0.035 0.000 1.003 52 I CB 2.184 40.274 38.000 0.151 0.000 1.228 52 I HN 0.279 nan 8.210 nan 0.000 0.443 53 P HA -0.153 nan 4.420 nan 0.000 0.218 53 P C 1.544 178.827 177.300 -0.028 0.000 1.148 53 P CA 1.877 64.686 63.100 -0.486 0.000 0.822 53 P CB 0.043 31.006 31.700 -1.229 0.000 0.784 54 S N -0.867 114.894 115.700 0.102 0.000 2.469 54 S HA -0.159 3.949 4.470 -0.604 0.000 0.238 54 S C 1.801 176.298 174.600 -0.172 0.000 0.998 54 S CA 0.757 59.031 58.200 0.123 0.000 0.957 54 S CB -1.529 61.898 63.200 0.378 0.000 0.764 54 S HN 0.033 nan 8.310 nan 0.000 0.514 55 L N 1.434 122.622 121.223 -0.057 0.000 2.042 55 L HA -0.121 3.857 4.340 -0.604 0.000 0.210 55 L C 2.642 179.369 176.870 -0.239 0.000 1.076 55 L CA 2.174 56.780 54.840 -0.391 0.000 0.749 55 L CB -0.913 41.219 42.059 0.122 0.000 0.893 55 L HN 0.350 nan 8.230 nan 0.000 0.432 56 Q N -0.792 119.039 119.800 0.053 0.000 2.096 56 Q HA -0.132 3.845 4.340 -0.604 0.000 0.197 56 Q C 2.058 178.086 176.000 0.047 0.000 0.964 56 Q CA 1.520 57.389 55.803 0.110 0.000 0.838 56 Q CB -0.043 28.837 28.738 0.237 0.000 0.906 56 Q HN 0.303 nan 8.270 nan 0.000 0.444 57 K N -0.671 119.741 120.400 0.020 0.000 2.103 57 K HA 0.031 3.989 4.320 -0.604 0.000 0.204 57 K C 1.984 178.550 176.600 -0.057 0.000 1.052 57 K CA 1.046 57.344 56.287 0.018 0.000 0.945 57 K CB -0.265 32.272 32.500 0.061 0.000 0.722 57 K HN 0.151 nan 8.250 nan 0.000 0.443 58 V N -0.150 119.630 119.914 -0.224 0.000 2.795 58 V HA -0.027 3.731 4.120 -0.604 0.000 0.243 58 V C 1.799 177.816 176.094 -0.128 0.000 1.069 58 V CA 0.793 62.911 62.300 -0.304 0.000 1.089 58 V CB -0.247 31.145 31.823 -0.720 0.000 0.756 58 V HN 0.059 nan 8.190 nan 0.000 0.471 59 F N -0.025 119.635 119.950 -0.483 0.000 2.293 59 F HA 0.155 4.318 4.527 -0.607 0.000 0.272 59 F C 2.002 177.616 175.800 -0.310 0.000 1.053 59 F CA 1.097 58.837 58.000 -0.432 0.000 1.152 59 F CB -0.382 38.099 39.000 -0.864 0.000 1.119 59 F HN 0.070 nan 8.300 nan 0.000 0.564 60 F N 1.363 121.099 119.950 -0.358 0.000 2.216 60 F HA -0.150 4.013 4.527 -0.607 0.000 0.300 60 F C 2.241 177.879 175.800 -0.270 0.000 1.085 60 F CA 1.487 59.216 58.000 -0.452 0.000 1.326 60 F CB -0.967 37.778 39.000 -0.425 0.000 1.027 60 F HN 0.052 nan 8.300 nan 0.000 0.497 61 D N -0.628 119.792 120.400 0.034 0.000 2.144 61 D HA -0.195 4.083 4.640 -0.604 0.000 0.199 61 D C 2.100 178.400 176.300 -0.001 0.000 0.984 61 D CA 0.913 54.935 54.000 0.037 0.000 0.834 61 D CB -0.583 40.257 40.800 0.066 0.000 0.955 61 D HN 0.220 nan 8.370 nan 0.000 0.465 62 F N 1.116 120.965 119.950 -0.168 0.000 2.134 62 F HA -0.074 4.089 4.527 -0.608 0.000 0.299 62 F C 1.996 177.633 175.800 -0.271 0.000 1.097 62 F CA 1.042 58.919 58.000 -0.205 0.000 1.264 62 F CB -0.152 38.715 39.000 -0.221 0.000 1.001 62 F HN -0.100 nan 8.300 nan 0.000 0.479 63 L N -0.242 120.767 121.223 -0.357 0.000 2.291 63 L HA 0.070 4.048 4.340 -0.604 0.000 0.214 63 L C 1.753 178.511 176.870 -0.187 0.000 1.120 63 L CA 0.884 55.457 54.840 -0.444 0.000 0.799 63 L CB -1.235 40.312 42.059 -0.855 0.000 0.925 63 L HN 0.441 nan 8.230 nan 0.000 0.446 64 G N 1.088 109.807 108.800 -0.136 0.000 2.149 64 G HA2 -0.266 3.331 3.960 -0.604 0.000 0.235 64 G HA3 -0.266 3.331 3.960 -0.604 0.000 0.235 64 G C 0.036 174.957 174.900 0.035 0.000 1.018 64 G CA -0.231 44.852 45.100 -0.029 0.000 0.728 64 G HN 0.312 nan 8.290 nan 0.000 0.508 65 I N 2.259 122.844 120.570 0.026 0.000 2.328 65 I HA 0.303 4.110 4.170 -0.604 0.000 0.287 65 I C -1.744 174.438 176.117 0.109 0.000 1.012 65 I CA -2.435 58.916 61.300 0.085 0.000 1.195 65 I CB 1.724 39.771 38.000 0.079 0.000 1.350 65 I HN -0.075 nan 8.210 nan 0.000 0.464 66 P HA 0.080 nan 4.420 nan 0.000 0.274 66 P C 0.493 177.753 177.300 -0.066 0.000 1.237 66 P CA -0.201 62.922 63.100 0.038 0.000 0.793 66 P CB 1.267 32.972 31.700 0.008 0.000 0.977 67 E N 1.648 121.755 120.200 -0.155 0.000 2.070 67 E HA -0.250 3.737 4.350 -0.604 0.000 0.197 67 E C 1.939 178.068 176.600 -0.785 0.000 1.004 67 E CA 1.414 57.432 56.400 -0.637 0.000 0.805 67 E CB -0.058 29.505 29.700 -0.228 0.000 0.744 67 E HN 0.407 nan 8.360 nan 0.000 0.451 68 R N 0.339 120.624 120.500 -0.357 0.000 2.241 68 R HA -0.114 3.863 4.340 -0.604 0.000 0.224 68 R C 2.038 178.173 176.300 -0.276 0.000 1.101 68 R CA 1.513 57.444 56.100 -0.281 0.000 0.995 68 R CB -0.262 29.961 30.300 -0.129 0.000 0.870 68 R HN 0.228 nan 8.270 nan 0.000 0.463 69 E N 1.185 121.237 120.200 -0.246 0.000 2.060 69 E HA -0.100 3.887 4.350 -0.604 0.000 0.189 69 E C 1.764 178.239 176.600 -0.209 0.000 0.974 69 E CA 1.086 57.415 56.400 -0.118 0.000 0.808 69 E CB -0.122 29.602 29.700 0.039 0.000 0.768 69 E HN 0.643 nan 8.360 nan 0.000 0.453 70 W N -0.123 120.845 121.300 -0.553 0.000 2.539 70 W HA 0.072 4.367 4.660 -0.608 0.000 0.281 70 W C 1.713 177.751 176.519 -0.801 0.000 1.220 70 W CA -0.116 56.596 57.345 -1.055 0.000 1.332 70 W CB -0.718 27.769 29.460 -1.621 0.000 1.095 70 W HN -0.013 nan 8.180 nan 0.000 0.571 71 M N 1.616 120.438 119.600 -1.297 0.000 2.088 71 M HA -0.181 3.936 4.480 -0.604 0.000 0.256 71 M C -0.559 175.455 176.300 -0.477 0.000 1.071 71 M CA 2.678 57.358 55.300 -1.034 0.000 1.097 71 M CB -1.755 30.223 32.600 -1.036 0.000 1.315 71 M HN -0.208 nan 8.290 nan 0.000 0.406 72 P HA -0.134 nan 4.420 nan 0.000 0.220 72 P C 0.756 177.972 177.300 -0.141 0.000 1.148 72 P CA 1.113 64.084 63.100 -0.215 0.000 0.803 72 P CB -0.196 31.398 31.700 -0.176 0.000 0.782 73 Q N -0.704 118.997 119.800 -0.165 0.000 2.451 73 Q HA 0.041 4.019 4.340 -0.604 0.000 0.206 73 Q C 1.287 177.258 176.000 -0.050 0.000 0.947 73 Q CA 0.957 56.721 55.803 -0.065 0.000 0.937 73 Q CB 0.111 28.854 28.738 0.007 0.000 1.025 73 Q HN 0.280 nan 8.270 nan 0.000 0.511 74 V N -3.508 116.353 119.914 -0.088 0.000 3.253 74 V HA 0.243 4.001 4.120 -0.604 0.000 0.320 74 V C -0.246 175.889 176.094 0.068 0.000 1.442 74 V CA -0.594 61.703 62.300 -0.005 0.000 1.097 74 V CB -0.105 31.687 31.823 -0.051 0.000 1.008 74 V HN 0.148 nan 8.190 nan 0.000 0.463 75 N N 1.628 120.334 118.700 0.010 0.000 2.725 75 N HA -0.145 4.232 4.740 -0.604 0.000 0.251 75 N C 0.710 176.250 175.510 0.049 0.000 1.031 75 N CA 1.300 54.360 53.050 0.018 0.000 0.720 75 N CB -1.272 37.247 38.487 0.053 0.000 0.930 75 N HN 0.990 nan 8.380 nan 0.000 0.543 76 G N -0.947 107.848 108.800 -0.008 0.000 2.544 76 G HA2 0.557 4.155 3.960 -0.604 0.000 0.242 76 G HA3 0.557 4.155 3.960 -0.604 0.000 0.242 76 G C 0.182 175.017 174.900 -0.108 0.000 1.247 76 G CA 0.397 45.517 45.100 0.034 0.000 0.840 76 G HN 0.554 nan 8.290 nan 0.000 0.578 77 A N 0.363 123.149 122.820 -0.057 0.000 2.530 77 A HA 0.825 4.782 4.320 -0.604 0.000 0.288 77 A C -1.308 176.095 177.584 -0.302 0.000 1.172 77 A CA -0.770 51.144 52.037 -0.206 0.000 0.733 77 A CB 1.156 20.185 19.000 0.049 0.000 1.320 77 A HN 0.516 nan 8.150 nan 0.000 0.419 78 F N 0.694 120.632 119.950 -0.022 0.000 2.397 78 F HA 0.611 4.775 4.527 -0.605 0.000 0.331 78 F C 0.641 176.225 175.800 -0.360 0.000 1.090 78 F CA -0.142 57.750 58.000 -0.180 0.000 1.065 78 F CB 1.659 40.544 39.000 -0.191 0.000 1.184 78 F HN 0.490 nan 8.300 nan 0.000 0.499 79 K N 1.551 121.846 120.400 -0.175 0.000 2.545 79 K HA 0.694 4.651 4.320 -0.604 0.000 0.252 79 K C -0.522 176.156 176.600 0.129 0.000 0.948 79 K CA -0.381 55.790 56.287 -0.193 0.000 0.827 79 K CB 1.545 33.854 32.500 -0.318 0.000 1.128 79 K HN 0.734 nan 8.250 nan 0.000 0.429 80 A N 2.824 125.734 122.820 0.150 0.000 2.343 80 A HA 0.579 4.537 4.320 -0.604 0.000 0.223 80 A C 0.072 177.632 177.584 -0.041 0.000 1.214 80 A CA 0.582 52.718 52.037 0.166 0.000 0.900 80 A CB 0.368 19.391 19.000 0.039 0.000 0.942 80 A HN 0.749 nan 8.150 nan 0.000 0.507 81 A N -0.990 121.749 122.820 -0.135 0.000 2.515 81 A HA 0.625 4.583 4.320 -0.604 0.000 0.292 81 A C -1.615 175.874 177.584 -0.159 0.000 1.065 81 A CA -0.515 51.319 52.037 -0.340 0.000 0.641 81 A CB 0.127 19.029 19.000 -0.164 0.000 1.306 81 A HN 0.237 nan 8.150 nan 0.000 0.441 82 I N 0.699 121.148 120.570 -0.202 0.000 2.441 82 I HA 0.447 4.254 4.170 -0.604 0.000 0.295 82 I C 0.032 175.971 176.117 -0.296 0.000 0.994 82 I CA -0.533 60.643 61.300 -0.206 0.000 1.144 82 I CB 1.984 39.778 38.000 -0.344 0.000 1.314 82 I HN 0.632 nan 8.210 nan 0.000 0.445 83 K N 6.031 126.180 120.400 -0.418 0.000 2.265 83 K HA 0.484 4.442 4.320 -0.604 0.000 0.267 83 K C -1.490 174.678 176.600 -0.720 0.000 0.994 83 K CA -0.457 55.433 56.287 -0.662 0.000 0.860 83 K CB 0.848 32.859 32.500 -0.814 0.000 1.099 83 K HN 0.310 nan 8.250 nan 0.000 0.448 84 F N 3.553 123.018 119.950 -0.808 0.000 2.410 84 F HA 0.305 4.469 4.527 -0.606 0.000 0.349 84 F C -0.093 175.447 175.800 -0.434 0.000 1.117 84 F CA -0.635 56.881 58.000 -0.807 0.000 1.104 84 F CB 1.555 39.512 39.000 -1.738 0.000 1.122 84 F HN 0.061 nan 8.300 nan 0.000 0.483 85 V N 3.914 123.922 119.914 0.157 0.000 2.540 85 V HA 0.309 4.066 4.120 -0.604 0.000 0.302 85 V C -0.159 176.080 176.094 0.241 0.000 1.035 85 V CA -1.157 61.239 62.300 0.159 0.000 0.873 85 V CB 1.558 33.435 31.823 0.091 0.000 0.992 85 V HN 0.842 nan 8.190 nan 0.000 0.428 86 N N 2.481 121.266 118.700 0.142 0.000 2.741 86 N HA -0.224 4.154 4.740 -0.604 0.000 0.250 86 N C 0.216 175.695 175.510 -0.051 0.000 1.115 86 N CA 1.270 54.337 53.050 0.029 0.000 0.724 86 N CB -1.063 37.401 38.487 -0.037 0.000 1.090 86 N HN 0.883 nan 8.380 nan 0.000 0.558 87 W N 0.232 121.510 121.300 -0.036 0.000 2.863 87 W HA 0.253 4.552 4.660 -0.601 0.000 0.258 87 W C 2.312 178.735 176.519 -0.160 0.000 1.298 87 W CA 0.407 57.688 57.345 -0.107 0.000 1.451 87 W CB 0.012 29.509 29.460 0.062 0.000 1.107 87 W HN 0.161 nan 8.180 nan 0.000 0.641 88 R N 1.063 121.645 120.500 0.136 0.000 2.075 88 R HA -0.042 3.935 4.340 -0.604 0.000 0.226 88 R C 0.914 177.170 176.300 -0.074 0.000 1.114 88 R CA 1.297 57.420 56.100 0.038 0.000 0.972 88 R CB -0.024 30.307 30.300 0.051 0.000 0.869 88 R HN -0.126 nan 8.270 nan 0.000 0.437 89 K N -1.238 119.100 120.400 -0.104 0.000 2.428 89 K HA 0.217 4.175 4.320 -0.604 0.000 0.279 89 K C -1.108 175.390 176.600 -0.169 0.000 1.041 89 K CA -0.659 55.546 56.287 -0.136 0.000 0.887 89 K CB 0.887 33.340 32.500 -0.079 0.000 1.535 89 K HN -0.114 nan 8.250 nan 0.000 0.417 90 S N 2.855 118.469 115.700 -0.143 0.000 2.544 90 S HA 0.133 4.241 4.470 -0.604 0.000 0.290 90 S C -2.148 172.398 174.600 -0.091 0.000 1.276 90 S CA -0.552 57.572 58.200 -0.127 0.000 1.075 90 S CB -0.313 62.847 63.200 -0.067 0.000 0.849 90 S HN 0.358 nan 8.310 nan 0.000 0.494 91 P HA 0.080 nan 4.420 nan 0.000 0.265 91 P C -0.700 176.575 177.300 -0.041 0.000 1.187 91 P CA 0.128 63.190 63.100 -0.064 0.000 0.766 91 P CB 0.407 32.068 31.700 -0.065 0.000 0.820 92 D N 2.902 123.283 120.400 -0.031 0.000 2.788 92 D HA 0.188 4.466 4.640 -0.604 0.000 0.247 92 D C -1.814 174.474 176.300 -0.020 0.000 1.236 92 D CA -2.212 51.774 54.000 -0.023 0.000 0.898 92 D CB 1.766 42.554 40.800 -0.019 0.000 1.401 92 D HN 0.071 nan 8.370 nan 0.000 0.549 93 P HA -0.075 nan 4.420 nan 0.000 0.230 93 P C 0.931 178.224 177.300 -0.012 0.000 1.158 93 P CA 0.538 63.626 63.100 -0.020 0.000 0.769 93 P CB 0.197 31.883 31.700 -0.024 0.000 0.807 94 S N -1.734 113.960 115.700 -0.010 0.000 2.593 94 S HA 0.101 4.208 4.470 -0.604 0.000 0.217 94 S C 0.888 175.486 174.600 -0.003 0.000 0.966 94 S CA -0.363 57.833 58.200 -0.007 0.000 0.914 94 S CB -0.252 62.943 63.200 -0.008 0.000 0.776 94 S HN -0.070 nan 8.310 nan 0.000 0.523 95 R N 1.805 122.304 120.500 -0.001 0.000 2.599 95 R HA 0.422 4.400 4.340 -0.604 0.000 0.295 95 R C -1.663 174.649 176.300 0.019 0.000 0.963 95 R CA -0.579 55.524 56.100 0.004 0.000 0.883 95 R CB 1.056 31.354 30.300 -0.003 0.000 1.171 95 R HN 0.226 nan 8.270 nan 0.000 0.450 96 D N 1.449 121.870 120.400 0.035 0.000 2.380 96 D HA 0.054 4.331 4.640 -0.604 0.000 0.230 96 D C -0.877 175.475 176.300 0.088 0.000 1.154 96 D CA -0.221 53.827 54.000 0.080 0.000 0.859 96 D CB 0.621 41.487 40.800 0.109 0.000 1.045 96 D HN 0.257 nan 8.370 nan 0.000 0.495 97 D N 3.910 124.365 120.400 0.091 0.000 2.477 97 D HA 0.139 4.417 4.640 -0.604 0.000 0.239 97 D C -0.932 175.452 176.300 0.141 0.000 1.102 97 D CA -0.443 53.608 54.000 0.085 0.000 0.901 97 D CB -0.041 40.799 40.800 0.068 0.000 1.026 97 D HN 0.566 nan 8.370 nan 0.000 0.515 98 H N 1.173 120.269 119.070 0.044 0.000 2.961 98 H HA 0.631 4.824 4.556 -0.605 0.000 0.371 98 H C -1.469 173.896 175.328 0.062 0.000 1.190 98 H CA -0.987 55.029 56.048 -0.054 0.000 1.138 98 H CB 1.027 30.677 29.762 -0.187 0.000 1.816 98 H HN 0.194 nan 8.280 nan 0.000 0.551 99 F N -0.049 119.797 119.950 -0.173 0.000 2.645 99 F HA 0.617 4.780 4.527 -0.606 0.000 0.310 99 F C -2.267 173.417 175.800 -0.193 0.000 1.102 99 F CA -1.319 56.567 58.000 -0.189 0.000 0.952 99 F CB 1.159 40.077 39.000 -0.137 0.000 1.326 99 F HN 0.355 nan 8.300 nan 0.000 0.456 100 Y N 0.795 121.182 120.300 0.145 0.000 2.387 100 Y HA 0.373 4.561 4.550 -0.604 0.000 0.336 100 Y C -0.218 175.730 175.900 0.080 0.000 1.067 100 Y CA -0.624 57.454 58.100 -0.038 0.000 1.114 100 Y CB 1.189 39.511 38.460 -0.230 0.000 1.208 100 Y HN 0.793 nan 8.280 nan 0.000 0.458 101 H N 4.386 123.516 119.070 0.102 0.000 2.623 101 H HA 0.465 4.658 4.556 -0.605 0.000 0.299 101 H C -1.375 173.803 175.328 -0.250 0.000 1.052 101 H CA -0.737 55.298 56.048 -0.022 0.000 1.231 101 H CB 0.437 30.279 29.762 0.134 0.000 1.389 101 H HN 0.607 nan 8.280 nan 0.000 0.469 102 L N 4.779 125.765 121.223 -0.395 0.000 2.357 102 L HA 0.229 4.207 4.340 -0.604 0.000 0.273 102 L C -0.226 176.364 176.870 -0.468 0.000 1.080 102 L CA -0.660 53.842 54.840 -0.563 0.000 0.803 102 L CB 0.656 42.236 42.059 -0.799 0.000 1.174 102 L HN 0.499 nan 8.230 nan 0.000 0.443 103 F N 1.014 120.859 119.950 -0.176 0.000 2.450 103 F HA 0.543 4.707 4.527 -0.605 0.000 0.339 103 F C 1.096 176.961 175.800 0.109 0.000 1.146 103 F CA 0.313 58.288 58.000 -0.042 0.000 1.267 103 F CB 0.411 39.379 39.000 -0.053 0.000 1.178 103 F HN 0.615 nan 8.300 nan 0.000 0.585 104 G N 1.532 110.580 108.800 0.412 0.000 2.663 104 G HA2 -0.105 3.492 3.960 -0.604 0.000 0.686 104 G HA3 -0.105 3.492 3.960 -0.604 0.000 0.686 104 G C -1.462 173.525 174.900 0.145 0.000 1.288 104 G CA -1.106 44.165 45.100 0.285 0.000 0.836 104 G HN 0.821 nan 8.290 nan 0.000 0.584 105 N N -1.140 117.564 118.700 0.006 0.000 2.487 105 N HA 0.605 4.982 4.740 -0.604 0.000 0.292 105 N C 0.349 175.789 175.510 -0.116 0.000 1.108 105 N CA -0.340 52.658 53.050 -0.088 0.000 0.956 105 N CB 1.685 40.081 38.487 -0.151 0.000 1.176 105 N HN 0.715 nan 8.380 nan 0.000 0.484 106 V N 4.159 123.963 119.914 -0.184 0.000 2.583 106 V HA 0.304 4.061 4.120 -0.604 0.000 0.287 106 V C -1.777 174.200 176.094 -0.195 0.000 1.051 106 V CA -1.214 60.895 62.300 -0.319 0.000 1.010 106 V CB 0.920 32.560 31.823 -0.304 0.000 0.988 106 V HN 0.743 nan 8.190 nan 0.000 0.478 107 P HA 0.147 nan 4.420 nan 0.000 0.270 107 P C -0.670 176.548 177.300 -0.135 0.000 1.223 107 P CA -0.211 62.798 63.100 -0.152 0.000 0.785 107 P CB 0.440 32.036 31.700 -0.173 0.000 0.923 108 N N 0.277 118.913 118.700 -0.108 0.000 2.417 108 N HA 0.325 4.702 4.740 -0.604 0.000 0.300 108 N C -1.099 174.358 175.510 -0.088 0.000 1.102 108 N CA -0.204 52.802 53.050 -0.073 0.000 0.886 108 N CB 1.417 39.866 38.487 -0.064 0.000 1.203 108 N HN 0.335 nan 8.380 nan 0.000 0.496 109 C N 1.815 121.092 119.300 -0.038 0.000 2.344 109 C HA 0.229 4.327 4.460 -0.604 0.000 0.326 109 C C -0.655 174.353 174.990 0.030 0.000 1.201 109 C CA -0.504 58.444 59.018 -0.116 0.000 1.410 109 C CB -1.476 26.007 27.740 -0.428 0.000 2.070 109 C HN 0.804 nan 8.230 nan 0.000 0.445 110 D N 4.296 124.693 120.400 -0.005 0.000 2.689 110 D HA -0.153 4.125 4.640 -0.604 0.000 0.237 110 D C 1.190 177.512 176.300 0.036 0.000 1.148 110 D CA 2.225 56.240 54.000 0.024 0.000 0.656 110 D CB -1.243 39.587 40.800 0.050 0.000 1.050 110 D HN 1.711 nan 8.370 nan 0.000 0.426 111 G N -2.443 106.361 108.800 0.008 0.000 2.179 111 G HA2 -0.262 3.335 3.960 -0.604 0.000 0.260 111 G HA3 -0.262 3.335 3.960 -0.604 0.000 0.260 111 G C 0.275 175.157 174.900 -0.030 0.000 0.977 111 G CA 0.268 45.358 45.100 -0.017 0.000 0.641 111 G HN 0.683 nan 8.290 nan 0.000 0.533 112 V N 2.164 122.090 119.914 0.021 0.000 2.540 112 V HA 0.571 4.329 4.120 -0.604 0.000 0.302 112 V C -1.935 174.183 176.094 0.039 0.000 1.035 112 V CA -1.819 60.458 62.300 -0.038 0.000 0.873 112 V CB 2.280 34.039 31.823 -0.107 0.000 0.992 112 V HN 0.101 nan 8.190 nan 0.000 0.428 113 P HA 0.120 nan 4.420 nan 0.000 0.272 113 P C 0.617 177.992 177.300 0.125 0.000 1.223 113 P CA -0.289 62.793 63.100 -0.030 0.000 0.784 113 P CB 0.872 32.516 31.700 -0.093 0.000 0.923 114 L N 2.242 123.510 121.223 0.075 0.000 2.265 114 L HA -0.130 3.847 4.340 -0.604 0.000 0.215 114 L C 2.431 179.508 176.870 0.346 0.000 1.117 114 L CA 2.202 57.138 54.840 0.160 0.000 0.782 114 L CB -2.166 39.815 42.059 -0.131 0.000 0.914 114 L HN 0.483 nan 8.230 nan 0.000 0.441 115 T N -4.369 110.273 114.554 0.147 0.000 2.737 115 T HA -0.270 3.717 4.350 -0.604 0.000 0.269 115 T C 1.815 176.605 174.700 0.150 0.000 1.040 115 T CA 1.640 63.750 62.100 0.017 0.000 1.142 115 T CB -0.632 67.859 68.868 -0.628 0.000 0.861 115 T HN 0.483 nan 8.240 nan 0.000 0.456 116 H N -0.494 118.557 119.070 -0.031 0.000 2.436 116 H HA 0.061 4.256 4.556 -0.602 0.000 0.294 116 H C 2.030 177.331 175.328 -0.046 0.000 1.048 116 H CA 1.275 57.288 56.048 -0.059 0.000 1.353 116 H CB -0.074 29.579 29.762 -0.182 0.000 1.414 116 H HN 0.464 nan 8.280 nan 0.000 0.536 117 Y N -0.528 119.922 120.300 0.250 0.000 2.242 117 Y HA -0.225 3.960 4.550 -0.607 0.000 0.291 117 Y C 2.518 178.560 175.900 0.237 0.000 1.137 117 Y CA 0.852 59.092 58.100 0.233 0.000 1.181 117 Y CB -0.488 38.135 38.460 0.270 0.000 0.989 117 Y HN 0.274 nan 8.280 nan 0.000 0.527 118 W N 0.550 122.067 121.300 0.362 0.000 2.358 118 W HA -0.233 4.065 4.660 -0.604 0.000 0.303 118 W C 2.047 178.600 176.519 0.056 0.000 1.208 118 W CA 1.452 58.855 57.345 0.096 0.000 1.274 118 W CB -0.556 29.000 29.460 0.160 0.000 1.138 118 W HN 0.094 nan 8.180 nan 0.000 0.515 119 L N 1.609 122.790 121.223 -0.069 0.000 2.046 119 L HA -0.118 3.859 4.340 -0.604 0.000 0.208 119 L C 2.742 179.403 176.870 -0.349 0.000 1.077 119 L CA 2.144 56.758 54.840 -0.376 0.000 0.747 119 L CB -1.034 40.998 42.059 -0.045 0.000 0.896 119 L HN 0.052 nan 8.230 nan 0.000 0.432 120 R N -0.407 119.978 120.500 -0.193 0.000 2.096 120 R HA -0.182 3.796 4.340 -0.604 0.000 0.235 120 R C 2.260 178.441 176.300 -0.199 0.000 1.127 120 R CA 1.679 57.687 56.100 -0.154 0.000 0.968 120 R CB -0.072 30.183 30.300 -0.076 0.000 0.861 120 R HN 0.412 nan 8.270 nan 0.000 0.440 121 K N -0.230 120.002 120.400 -0.279 0.000 2.057 121 K HA -0.157 3.801 4.320 -0.604 0.000 0.207 121 K C 2.229 178.676 176.600 -0.254 0.000 1.049 121 K CA 1.236 57.327 56.287 -0.328 0.000 0.931 121 K CB -0.213 31.896 32.500 -0.652 0.000 0.714 121 K HN 0.103 nan 8.250 nan 0.000 0.440 122 R N 1.641 121.868 120.500 -0.454 0.000 2.105 122 R HA -0.170 3.807 4.340 -0.604 0.000 0.239 122 R C 1.685 177.847 176.300 -0.230 0.000 1.135 122 R CA 1.562 57.429 56.100 -0.388 0.000 0.967 122 R CB 0.022 29.862 30.300 -0.768 0.000 0.861 122 R HN 0.266 nan 8.270 nan 0.000 0.442 123 E N -0.070 119.995 120.200 -0.226 0.000 2.204 123 E HA -0.201 3.787 4.350 -0.604 0.000 0.195 123 E C 1.387 177.926 176.600 -0.102 0.000 0.990 123 E CA 1.000 57.312 56.400 -0.145 0.000 0.821 123 E CB 0.123 29.742 29.700 -0.133 0.000 0.750 123 E HN 0.465 nan 8.360 nan 0.000 0.477 124 Q N -1.108 118.635 119.800 -0.096 0.000 2.246 124 Q HA 0.133 4.110 4.340 -0.604 0.000 0.202 124 Q C 0.703 176.686 176.000 -0.028 0.000 0.883 124 Q CA 0.324 56.092 55.803 -0.058 0.000 0.952 124 Q CB 1.214 29.918 28.738 -0.057 0.000 1.078 124 Q HN 0.368 nan 8.270 nan 0.000 0.493 125 G N 0.648 109.430 108.800 -0.030 0.000 2.201 125 G HA2 -0.275 3.323 3.960 -0.604 0.000 0.212 125 G HA3 -0.275 3.323 3.960 -0.604 0.000 0.212 125 G C -0.153 174.762 174.900 0.026 0.000 0.994 125 G CA -0.575 44.518 45.100 -0.011 0.000 0.644 125 G HN 0.367 nan 8.290 nan 0.000 0.508 126 F N 2.278 122.143 119.950 -0.141 0.000 2.608 126 F HA 0.375 4.539 4.527 -0.604 0.000 0.380 126 F C 1.516 177.264 175.800 -0.087 0.000 1.083 126 F CA 0.567 58.489 58.000 -0.129 0.000 1.266 126 F CB 0.894 39.767 39.000 -0.211 0.000 1.076 126 F HN 0.103 nan 8.300 nan 0.000 0.574 127 Q N 3.148 122.639 119.800 -0.515 0.000 2.396 127 Q HA -0.020 3.957 4.340 -0.604 0.000 0.209 127 Q C 0.403 176.202 176.000 -0.336 0.000 0.906 127 Q CA 0.259 55.864 55.803 -0.330 0.000 0.927 127 Q CB -0.009 28.587 28.738 -0.237 0.000 1.069 127 Q HN 0.729 nan 8.270 nan 0.000 0.523 128 Q N 2.372 121.757 119.800 -0.691 0.000 2.337 128 Q HA 0.092 4.070 4.340 -0.604 0.000 0.270 128 Q C -2.250 173.850 176.000 0.168 0.000 1.002 128 Q CA -1.647 53.979 55.803 -0.295 0.000 0.888 128 Q CB 0.769 29.285 28.738 -0.369 0.000 1.222 128 Q HN -0.064 nan 8.270 nan 0.000 0.400 129 P HA -0.110 nan 4.420 nan 0.000 0.269 129 P C 0.539 177.813 177.300 -0.042 0.000 1.215 129 P CA -0.145 63.045 63.100 0.150 0.000 0.780 129 P CB 0.493 32.258 31.700 0.108 0.000 0.898 130 M N 2.857 122.055 119.600 -0.670 0.000 2.088 130 M HA -0.215 3.903 4.480 -0.604 0.000 0.256 130 M C 1.607 177.655 176.300 -0.419 0.000 1.071 130 M CA 2.216 56.652 55.300 -1.439 0.000 1.097 130 M CB -0.990 30.691 32.600 -1.532 0.000 1.315 130 M HN 0.482 nan 8.290 nan 0.000 0.406 131 E N -1.006 119.132 120.200 -0.104 0.000 2.208 131 E HA -0.213 3.774 4.350 -0.604 0.000 0.193 131 E C 1.794 178.438 176.600 0.074 0.000 0.988 131 E CA 1.307 57.761 56.400 0.091 0.000 0.828 131 E CB -1.202 28.464 29.700 -0.055 0.000 0.763 131 E HN 0.645 nan 8.360 nan 0.000 0.478 132 Y N 1.264 121.608 120.300 0.072 0.000 2.373 132 Y HA 0.047 4.236 4.550 -0.602 0.000 0.293 132 Y C 2.730 178.717 175.900 0.145 0.000 1.129 132 Y CA 1.161 59.326 58.100 0.107 0.000 1.226 132 Y CB -0.175 38.335 38.460 0.084 0.000 1.000 132 Y HN 0.212 nan 8.280 nan 0.000 0.549 133 A N -1.590 121.391 122.820 0.268 0.000 1.930 133 A HA -0.115 3.843 4.320 -0.604 0.000 0.215 133 A C 1.942 179.742 177.584 0.360 0.000 1.176 133 A CA 1.503 53.719 52.037 0.300 0.000 0.632 133 A CB -1.033 18.150 19.000 0.304 0.000 0.819 133 A HN 0.517 nan 8.150 nan 0.000 0.445 134 C N -2.230 117.214 119.300 0.240 0.000 2.780 134 C HA 0.384 4.481 4.460 -0.604 0.000 0.267 134 C C 0.031 174.929 174.990 -0.153 0.000 1.266 134 C CA -0.465 58.617 59.018 0.107 0.000 1.709 134 C CB -1.457 26.261 27.740 -0.036 0.000 1.975 134 C HN 0.510 nan 8.230 nan 0.000 0.582 135 Y N 0.643 120.957 120.300 0.023 0.000 2.462 135 Y HA 0.369 4.556 4.550 -0.605 0.000 0.346 135 Y C -1.779 174.100 175.900 -0.035 0.000 0.976 135 Y CA -1.981 56.103 58.100 -0.026 0.000 1.044 135 Y CB 1.290 39.698 38.460 -0.087 0.000 1.230 135 Y HN -0.140 nan 8.280 nan 0.000 0.455 136 P HA -0.118 nan 4.420 nan 0.000 0.231 136 P C 0.533 177.839 177.300 0.011 0.000 1.168 136 P CA 1.104 64.241 63.100 0.061 0.000 0.779 136 P CB 0.545 32.270 31.700 0.041 0.000 0.844 137 Q N -0.817 118.964 119.800 -0.032 0.000 2.352 137 Q HA 0.144 4.122 4.340 -0.604 0.000 0.212 137 Q C -1.251 174.592 176.000 -0.262 0.000 0.888 137 Q CA 0.228 55.960 55.803 -0.119 0.000 0.934 137 Q CB -1.213 27.459 28.738 -0.111 0.000 1.093 137 Q HN 0.209 nan 8.270 nan 0.000 0.523 138 P HA -0.083 nan 4.420 nan 0.000 0.215 138 P C 1.610 178.690 177.300 -0.367 0.000 1.153 138 P CA 2.337 64.988 63.100 -0.747 0.000 0.853 138 P CB -0.524 30.473 31.700 -1.172 0.000 0.788 139 G N 0.134 108.900 108.800 -0.056 0.000 2.422 139 G HA2 -0.221 3.376 3.960 -0.604 0.000 0.218 139 G HA3 -0.221 3.376 3.960 -0.604 0.000 0.218 139 G C 1.692 176.628 174.900 0.060 0.000 1.146 139 G CA 0.914 46.114 45.100 0.168 0.000 0.769 139 G HN 0.344 nan 8.290 nan 0.000 0.547 140 A N 0.672 123.482 122.820 -0.016 0.000 1.933 140 A HA 0.088 4.046 4.320 -0.604 0.000 0.218 140 A C 2.410 179.988 177.584 -0.009 0.000 1.175 140 A CA 1.227 53.253 52.037 -0.018 0.000 0.628 140 A CB -0.330 18.641 19.000 -0.049 0.000 0.814 140 A HN 0.366 nan 8.150 nan 0.000 0.444 141 L N -0.566 120.606 121.223 -0.084 0.000 2.093 141 L HA -0.161 3.816 4.340 -0.604 0.000 0.208 141 L C 1.974 178.965 176.870 0.201 0.000 1.085 141 L CA 1.295 56.141 54.840 0.009 0.000 0.755 141 L CB -0.897 40.965 42.059 -0.329 0.000 0.904 141 L HN 0.285 nan 8.230 nan 0.000 0.435 142 D N 0.784 121.271 120.400 0.144 0.000 2.149 142 D HA -0.153 4.124 4.640 -0.604 0.000 0.198 142 D C 2.010 178.408 176.300 0.163 0.000 0.990 142 D CA 1.687 55.813 54.000 0.210 0.000 0.839 142 D CB -0.233 40.697 40.800 0.217 0.000 0.948 142 D HN 0.388 nan 8.370 nan 0.000 0.460 143 G N -0.098 108.775 108.800 0.121 0.000 3.026 143 G HA2 -0.085 3.512 3.960 -0.604 0.000 0.208 143 G HA3 -0.085 3.512 3.960 -0.604 0.000 0.208 143 G C 0.367 175.321 174.900 0.090 0.000 1.169 143 G CA -0.194 44.960 45.100 0.091 0.000 0.788 143 G HN 0.204 nan 8.290 nan 0.000 0.533 144 K N -0.896 119.578 120.400 0.123 0.000 3.071 144 K HA -0.151 3.807 4.320 -0.604 0.000 0.265 144 K C 0.023 176.671 176.600 0.079 0.000 1.060 144 K CA 0.128 56.478 56.287 0.106 0.000 0.767 144 K CB -1.735 30.810 32.500 0.075 0.000 1.241 144 K HN 0.336 nan 8.250 nan 0.000 0.486 145 L N 0.466 121.721 121.223 0.054 0.000 2.399 145 L HA 0.471 4.448 4.340 -0.604 0.000 0.266 145 L C 1.149 178.004 176.870 -0.024 0.000 1.114 145 L CA -0.529 54.318 54.840 0.012 0.000 0.804 145 L CB 0.856 42.906 42.059 -0.016 0.000 1.146 145 L HN 0.230 nan 8.230 nan 0.000 0.451 146 A N 3.044 125.819 122.820 -0.075 0.000 2.366 146 A HA 0.337 4.295 4.320 -0.604 0.000 0.249 146 A C -1.662 175.722 177.584 -0.333 0.000 1.084 146 A CA -0.975 50.953 52.037 -0.182 0.000 0.794 146 A CB -0.212 18.625 19.000 -0.272 0.000 1.034 146 A HN 0.643 nan 8.150 nan 0.000 0.491 147 P HA 0.131 nan 4.420 nan 0.000 0.249 147 P C -0.412 176.570 177.300 -0.530 0.000 1.229 147 P CA 0.340 63.120 63.100 -0.534 0.000 0.788 147 P CB -0.206 31.019 31.700 -0.792 0.000 1.072 148 C N -0.379 118.521 119.300 -0.667 0.000 2.898 148 C HA 0.456 4.553 4.460 -0.604 0.000 0.304 148 C C 0.626 175.253 174.990 -0.604 0.000 1.237 148 C CA -0.914 57.738 59.018 -0.610 0.000 1.529 148 C CB 1.228 28.513 27.740 -0.758 0.000 2.021 148 C HN 0.063 nan 8.230 nan 0.000 0.474 149 L N 1.496 122.489 121.223 -0.383 0.000 2.474 149 L HA 0.121 4.099 4.340 -0.604 0.000 0.259 149 L C 1.589 178.254 176.870 -0.342 0.000 1.232 149 L CA 0.162 54.828 54.840 -0.290 0.000 0.821 149 L CB 0.281 42.248 42.059 -0.153 0.000 1.108 149 L HN 0.843 nan 8.230 nan 0.000 0.495 150 S N 0.150 115.750 115.700 -0.166 0.000 2.400 150 S HA -0.166 3.942 4.470 -0.604 0.000 0.232 150 S C 1.149 175.813 174.600 0.106 0.000 1.025 150 S CA 1.483 59.685 58.200 0.004 0.000 0.993 150 S CB -0.410 62.813 63.200 0.038 0.000 0.808 150 S HN 0.880 nan 8.310 nan 0.000 0.478 151 D N 0.158 120.573 120.400 0.025 0.000 2.336 151 D HA 0.197 4.474 4.640 -0.604 0.000 0.229 151 D C 1.214 177.553 176.300 0.064 0.000 1.061 151 D CA 0.741 54.769 54.000 0.047 0.000 0.875 151 D CB -0.668 40.140 40.800 0.014 0.000 0.904 151 D HN 0.376 nan 8.370 nan 0.000 0.525 152 G N -0.630 108.206 108.800 0.061 0.000 2.176 152 G HA2 -0.270 3.327 3.960 -0.604 0.000 0.253 152 G HA3 -0.270 3.327 3.960 -0.604 0.000 0.253 152 G C 0.387 175.278 174.900 -0.016 0.000 0.979 152 G CA 0.240 45.392 45.100 0.086 0.000 0.641 152 G HN 0.440 nan 8.290 nan 0.000 0.530 153 T N 1.710 116.231 114.554 -0.055 0.000 2.784 153 T HA 0.346 4.334 4.350 -0.604 0.000 0.291 153 T C 0.795 175.438 174.700 -0.094 0.000 0.942 153 T CA 0.156 62.225 62.100 -0.051 0.000 1.161 153 T CB 0.941 69.782 68.868 -0.045 0.000 0.885 153 T HN 0.585 nan 8.240 nan 0.000 0.534 154 R N 2.668 123.138 120.500 -0.051 0.000 2.570 154 R HA 0.030 4.007 4.340 -0.604 0.000 0.277 154 R C 0.800 177.061 176.300 -0.065 0.000 1.039 154 R CA 0.095 56.161 56.100 -0.057 0.000 1.065 154 R CB 0.352 30.672 30.300 0.034 0.000 0.964 154 R HN 0.558 nan 8.270 nan 0.000 0.428 155 Q N 3.860 123.601 119.800 -0.099 0.000 2.245 155 Q HA 0.172 4.149 4.340 -0.604 0.000 0.236 155 Q C -0.070 175.905 176.000 -0.042 0.000 0.842 155 Q CA 0.491 56.248 55.803 -0.077 0.000 0.945 155 Q CB 0.845 29.515 28.738 -0.114 0.000 1.122 155 Q HN 0.719 nan 8.270 nan 0.000 0.506 156 M N -2.389 117.196 119.600 -0.024 0.000 2.603 156 M HA 0.507 4.624 4.480 -0.604 0.000 0.275 156 M C -0.967 175.373 176.300 0.067 0.000 1.226 156 M CA -0.719 54.593 55.300 0.020 0.000 0.870 156 M CB 1.699 34.295 32.600 -0.007 0.000 1.716 156 M HN -0.345 nan 8.290 nan 0.000 0.482 157 S N 1.461 117.209 115.700 0.079 0.000 2.549 157 S HA 0.408 4.515 4.470 -0.604 0.000 0.286 157 S C -0.638 173.960 174.600 -0.003 0.000 1.314 157 S CA 0.118 58.316 58.200 -0.003 0.000 1.062 157 S CB -0.320 62.940 63.200 0.100 0.000 0.865 157 S HN 0.928 nan 8.310 nan 0.000 0.498 158 H N -1.025 117.824 119.070 -0.368 0.000 2.981 158 H HA 0.823 5.018 4.556 -0.602 0.000 0.327 158 H C -0.567 174.166 175.328 -0.993 0.000 1.342 158 H CA -0.690 55.090 56.048 -0.446 0.000 1.123 158 H CB 0.613 30.182 29.762 -0.321 0.000 1.851 158 H HN 0.650 nan 8.280 nan 0.000 0.531 159 A N -0.030 122.206 122.820 -0.973 0.000 3.886 159 A HA 0.712 4.669 4.320 -0.604 0.000 0.217 159 A C -1.537 175.297 177.584 -1.249 0.000 0.876 159 A CA -0.788 50.256 52.037 -1.655 0.000 0.726 159 A CB 0.934 19.413 19.000 -0.869 0.000 1.479 159 A HN 0.573 nan 8.150 nan 0.000 0.792 160 W N -0.814 120.570 121.300 0.140 0.000 3.033 160 W HA 0.539 4.834 4.660 -0.609 0.000 0.336 160 W C -1.146 175.324 176.519 -0.081 0.000 1.173 160 W CA -0.261 57.139 57.345 0.091 0.000 1.185 160 W CB 0.803 30.504 29.460 0.402 0.000 1.425 160 W HN 0.755 nan 8.180 nan 0.000 0.536 161 H N 1.009 120.172 119.070 0.155 0.000 2.469 161 H HA 0.538 4.732 4.556 -0.603 0.000 0.342 161 H C -0.654 174.715 175.328 0.067 0.000 1.115 161 H CA -0.550 55.475 56.048 -0.038 0.000 1.204 161 H CB 1.931 31.714 29.762 0.034 0.000 1.492 161 H HN 0.207 nan 8.280 nan 0.000 0.499 162 F N -1.211 118.932 119.950 0.322 0.000 2.741 162 F HA 0.238 4.401 4.527 -0.606 0.000 0.313 162 F C -1.169 174.729 175.800 0.163 0.000 1.153 162 F CA -1.615 56.522 58.000 0.228 0.000 0.931 162 F CB 0.681 39.843 39.000 0.270 0.000 1.335 162 F HN 0.304 nan 8.300 nan 0.000 0.460 163 D N 1.188 121.884 120.400 0.493 0.000 2.336 163 D HA 0.405 4.682 4.640 -0.604 0.000 0.249 163 D C 0.958 177.449 176.300 0.318 0.000 1.213 163 D CA 0.491 54.684 54.000 0.320 0.000 0.870 163 D CB 1.834 42.764 40.800 0.215 0.000 1.076 163 D HN 0.824 nan 8.370 nan 0.000 0.483 164 A N 4.992 127.979 122.820 0.278 0.000 1.969 164 A HA -0.186 3.771 4.320 -0.604 0.000 0.218 164 A C 1.773 179.418 177.584 0.101 0.000 1.169 164 A CA 0.998 53.164 52.037 0.214 0.000 0.635 164 A CB -0.380 18.701 19.000 0.136 0.000 0.810 164 A HN 0.680 nan 8.150 nan 0.000 0.445 165 H N 0.054 119.215 119.070 0.152 0.000 2.353 165 H HA -0.015 4.179 4.556 -0.604 0.000 0.300 165 H C 2.006 177.391 175.328 0.095 0.000 1.090 165 H CA 1.557 57.677 56.048 0.120 0.000 1.327 165 H CB -0.355 29.472 29.762 0.109 0.000 1.383 165 H HN 0.432 nan 8.280 nan 0.000 0.508 166 L N -0.210 121.141 121.223 0.213 0.000 2.141 166 L HA -0.119 3.858 4.340 -0.604 0.000 0.209 166 L C 2.603 179.532 176.870 0.098 0.000 1.094 166 L CA 0.466 55.389 54.840 0.138 0.000 0.763 166 L CB -0.338 41.790 42.059 0.115 0.000 0.908 166 L HN 0.058 nan 8.230 nan 0.000 0.437 167 V N 0.240 120.156 119.914 0.004 0.000 2.295 167 V HA -0.287 3.470 4.120 -0.604 0.000 0.246 167 V C 2.807 178.962 176.094 0.102 0.000 1.049 167 V CA 1.839 64.095 62.300 -0.074 0.000 1.024 167 V CB -0.835 30.734 31.823 -0.424 0.000 0.648 167 V HN 0.474 nan 8.190 nan 0.000 0.447 168 A N 0.068 122.964 122.820 0.126 0.000 1.883 168 A HA -0.292 3.666 4.320 -0.604 0.000 0.217 168 A C 1.978 179.588 177.584 0.043 0.000 1.186 168 A CA 2.255 54.406 52.037 0.189 0.000 0.624 168 A CB -0.746 18.420 19.000 0.276 0.000 0.822 168 A HN 0.556 nan 8.150 nan 0.000 0.444 169 D N -1.211 119.221 120.400 0.054 0.000 2.117 169 D HA -0.139 4.138 4.640 -0.604 0.000 0.197 169 D C 1.616 177.900 176.300 -0.026 0.000 0.987 169 D CA 1.351 55.332 54.000 -0.033 0.000 0.829 169 D CB -0.488 40.335 40.800 0.039 0.000 0.961 169 D HN 0.506 nan 8.370 nan 0.000 0.460 170 F N 1.146 121.068 119.950 -0.046 0.000 2.102 170 F HA -0.112 4.052 4.527 -0.605 0.000 0.298 170 F C 2.089 177.909 175.800 0.033 0.000 1.105 170 F CA 1.172 59.174 58.000 0.003 0.000 1.239 170 F CB -0.215 38.803 39.000 0.030 0.000 0.991 170 F HN -0.117 nan 8.300 nan 0.000 0.474 171 L N 0.290 121.596 121.223 0.138 0.000 2.093 171 L HA -0.184 3.793 4.340 -0.604 0.000 0.208 171 L C 2.549 179.365 176.870 -0.090 0.000 1.085 171 L CA 1.484 56.400 54.840 0.126 0.000 0.755 171 L CB -0.776 41.479 42.059 0.326 0.000 0.904 171 L HN 0.142 nan 8.230 nan 0.000 0.435 172 K N 0.641 120.695 120.400 -0.576 0.000 2.020 172 K HA -0.230 3.727 4.320 -0.604 0.000 0.212 172 K C 2.308 178.514 176.600 -0.656 0.000 1.050 172 K CA 1.613 57.076 56.287 -1.374 0.000 0.929 172 K CB -0.044 31.555 32.500 -1.502 0.000 0.714 172 K HN 0.178 nan 8.250 nan 0.000 0.443 173 R N -0.714 119.551 120.500 -0.392 0.000 2.083 173 R HA -0.191 3.786 4.340 -0.604 0.000 0.237 173 R C 2.200 178.385 176.300 -0.193 0.000 1.137 173 R CA 1.947 57.893 56.100 -0.257 0.000 0.951 173 R CB -0.551 29.621 30.300 -0.214 0.000 0.851 173 R HN 0.454 nan 8.270 nan 0.000 0.434 174 W N 1.082 122.153 121.300 -0.382 0.000 2.355 174 W HA -0.189 4.110 4.660 -0.603 0.000 0.309 174 W C 2.313 178.743 176.519 -0.149 0.000 1.206 174 W CA 2.032 59.197 57.345 -0.300 0.000 1.284 174 W CB -0.213 29.029 29.460 -0.365 0.000 1.145 174 W HN 0.117 nan 8.180 nan 0.000 0.502 175 A N -0.600 122.349 122.820 0.215 0.000 1.897 175 A HA -0.136 3.822 4.320 -0.604 0.000 0.215 175 A C 1.966 179.577 177.584 0.045 0.000 1.181 175 A CA 2.005 54.181 52.037 0.231 0.000 0.620 175 A CB -1.196 18.120 19.000 0.526 0.000 0.821 175 A HN 0.144 nan 8.150 nan 0.000 0.443 176 V N 0.810 120.721 119.914 -0.004 0.000 2.343 176 V HA -0.279 3.479 4.120 -0.604 0.000 0.247 176 V C 2.612 178.649 176.094 -0.095 0.000 1.051 176 V CA 2.476 64.766 62.300 -0.016 0.000 1.036 176 V CB -0.846 30.944 31.823 -0.056 0.000 0.654 176 V HN 0.876 nan 8.190 nan 0.000 0.451 177 E N 1.009 121.103 120.200 -0.178 0.000 2.265 177 E HA -0.226 3.762 4.350 -0.604 0.000 0.196 177 E C 1.992 178.435 176.600 -0.262 0.000 0.996 177 E CA 1.438 57.706 56.400 -0.221 0.000 0.832 177 E CB -0.286 29.253 29.700 -0.268 0.000 0.756 177 E HN 0.521 nan 8.360 nan 0.000 0.491 178 R N -1.091 119.218 120.500 -0.318 0.000 2.388 178 R HA 0.306 4.283 4.340 -0.604 0.000 0.247 178 R C 0.676 176.876 176.300 -0.167 0.000 0.931 178 R CA 0.542 56.452 56.100 -0.316 0.000 1.082 178 R CB 0.640 30.624 30.300 -0.526 0.000 1.135 178 R HN 0.351 nan 8.270 nan 0.000 0.525 179 G N -0.245 108.493 108.800 -0.103 0.000 2.192 179 G HA2 -0.220 3.378 3.960 -0.604 0.000 0.193 179 G HA3 -0.220 3.378 3.960 -0.604 0.000 0.193 179 G C 0.047 174.945 174.900 -0.003 0.000 0.999 179 G CA -0.381 44.688 45.100 -0.052 0.000 0.659 179 G HN 0.104 nan 8.290 nan 0.000 0.503 180 V N 2.776 122.712 119.914 0.037 0.000 2.485 180 V HA 0.194 3.951 4.120 -0.604 0.000 0.287 180 V C 0.322 176.484 176.094 0.113 0.000 1.022 180 V CA -0.385 61.978 62.300 0.106 0.000 1.067 180 V CB 0.802 32.763 31.823 0.229 0.000 0.967 180 V HN 0.393 nan 8.190 nan 0.000 0.479 181 N N 5.816 124.566 118.700 0.083 0.000 2.411 181 N HA 0.233 4.611 4.740 -0.604 0.000 0.259 181 N C -0.149 175.428 175.510 0.111 0.000 1.103 181 N CA -0.224 52.872 53.050 0.076 0.000 0.954 181 N CB 1.232 39.743 38.487 0.040 0.000 1.085 181 N HN 0.587 nan 8.380 nan 0.000 0.485 182 R N 2.056 122.645 120.500 0.149 0.000 2.294 182 R HA 0.436 4.413 4.340 -0.604 0.000 0.319 182 R C -1.290 175.084 176.300 0.122 0.000 0.984 182 R CA -0.536 55.682 56.100 0.197 0.000 0.861 182 R CB 0.834 31.323 30.300 0.315 0.000 1.104 182 R HN 0.209 nan 8.270 nan 0.000 0.451 183 V N 5.500 125.473 119.914 0.098 0.000 2.444 183 V HA 0.261 4.018 4.120 -0.604 0.000 0.294 183 V C -0.377 175.762 176.094 0.076 0.000 1.022 183 V CA -0.837 61.505 62.300 0.070 0.000 0.850 183 V CB 1.846 33.697 31.823 0.047 0.000 0.992 183 V HN 0.522 nan 8.190 nan 0.000 0.426 184 V N 4.743 124.701 119.914 0.073 0.000 2.320 184 V HA 0.582 4.340 4.120 -0.604 0.000 0.265 184 V C -0.232 175.892 176.094 0.050 0.000 1.048 184 V CA 0.260 62.602 62.300 0.070 0.000 0.865 184 V CB 0.798 32.664 31.823 0.071 0.000 1.043 184 V HN 0.995 nan 8.190 nan 0.000 0.474 185 D N 2.992 123.418 120.400 0.044 0.000 2.769 185 D HA 0.287 4.565 4.640 -0.604 0.000 0.309 185 D C -1.387 174.931 176.300 0.029 0.000 1.315 185 D CA -0.570 53.450 54.000 0.033 0.000 0.780 185 D CB 1.980 42.799 40.800 0.031 0.000 1.312 185 D HN 0.525 nan 8.370 nan 0.000 0.437 186 E N 0.924 121.137 120.200 0.022 0.000 2.224 186 E HA 0.528 4.515 4.350 -0.604 0.000 0.265 186 E C -1.031 175.576 176.600 0.012 0.000 0.878 186 E CA -0.808 55.602 56.400 0.017 0.000 0.759 186 E CB 1.691 31.400 29.700 0.014 0.000 1.164 186 E HN 0.184 nan 8.360 nan 0.000 0.414 187 V N 5.376 125.295 119.914 0.008 0.000 2.521 187 V HA 0.016 3.774 4.120 -0.604 0.000 0.286 187 V C 1.188 177.278 176.094 -0.006 0.000 1.034 187 V CA 0.277 62.578 62.300 0.002 0.000 1.045 187 V CB 0.891 32.712 31.823 -0.003 0.000 0.974 187 V HN 0.722 nan 8.190 nan 0.000 0.480 188 V N 0.029 119.939 119.914 -0.007 0.000 3.455 188 V HA 0.466 4.223 4.120 -0.604 0.000 0.250 188 V C 0.255 176.338 176.094 -0.018 0.000 1.230 188 V CA 0.416 62.709 62.300 -0.010 0.000 1.105 188 V CB 0.501 32.321 31.823 -0.005 0.000 0.850 188 V HN 0.747 nan 8.190 nan 0.000 0.461 189 D N -0.262 120.125 120.400 -0.022 0.000 2.661 189 D HA 0.642 4.919 4.640 -0.604 0.000 0.228 189 D C -1.486 174.786 176.300 -0.047 0.000 1.210 189 D CA -0.141 53.840 54.000 -0.031 0.000 0.826 189 D CB 3.189 43.975 40.800 -0.023 0.000 1.542 189 D HN 0.036 nan 8.370 nan 0.000 0.447 190 V N 1.724 121.599 119.914 -0.066 0.000 2.483 190 V HA 0.431 4.188 4.120 -0.604 0.000 0.297 190 V C -0.374 175.665 176.094 -0.092 0.000 1.027 190 V CA -0.743 61.493 62.300 -0.106 0.000 0.855 190 V CB 1.780 33.518 31.823 -0.142 0.000 0.995 190 V HN 0.322 nan 8.190 nan 0.000 0.424 191 R N 4.288 124.734 120.500 -0.089 0.000 2.265 191 R HA 0.718 4.696 4.340 -0.604 0.000 0.319 191 R C -0.821 175.435 176.300 -0.073 0.000 1.006 191 R CA -0.254 55.809 56.100 -0.061 0.000 0.880 191 R CB 0.956 31.238 30.300 -0.030 0.000 1.077 191 R HN 0.640 nan 8.270 nan 0.000 0.454 192 L N 2.919 124.110 121.223 -0.053 0.000 2.331 192 L HA 0.489 4.466 4.340 -0.604 0.000 0.275 192 L C 0.404 177.274 176.870 0.000 0.000 1.022 192 L CA -1.328 53.491 54.840 -0.035 0.000 0.812 192 L CB 1.381 43.415 42.059 -0.041 0.000 1.257 192 L HN 0.681 nan 8.230 nan 0.000 0.435 193 N N 0.881 119.599 118.700 0.031 0.000 2.327 193 N HA 0.017 4.394 4.740 -0.604 0.000 0.257 193 N C 0.352 175.884 175.510 0.036 0.000 1.281 193 N CA -0.379 52.692 53.050 0.036 0.000 0.942 193 N CB 0.173 38.687 38.487 0.044 0.000 1.199 193 N HN 0.408 nan 8.380 nan 0.000 0.532 194 N N -0.398 118.318 118.700 0.027 0.000 2.289 194 N HA -0.064 4.313 4.740 -0.604 0.000 0.184 194 N C 1.061 176.593 175.510 0.036 0.000 1.016 194 N CA 0.752 53.816 53.050 0.023 0.000 0.872 194 N CB -0.149 38.346 38.487 0.014 0.000 0.973 194 N HN 0.491 nan 8.380 nan 0.000 0.433 195 R N -0.588 119.945 120.500 0.056 0.000 2.276 195 R HA 0.077 4.054 4.340 -0.604 0.000 0.203 195 R C 0.841 177.236 176.300 0.159 0.000 1.017 195 R CA 0.711 56.867 56.100 0.094 0.000 1.010 195 R CB 0.108 30.450 30.300 0.070 0.000 0.900 195 R HN 0.290 nan 8.270 nan 0.000 0.469 196 G N -0.220 108.656 108.800 0.125 0.000 2.176 196 G HA2 -0.264 3.333 3.960 -0.604 0.000 0.232 196 G HA3 -0.264 3.333 3.960 -0.604 0.000 0.232 196 G C -0.257 174.659 174.900 0.027 0.000 0.986 196 G CA -0.390 44.746 45.100 0.059 0.000 0.643 196 G HN 0.203 nan 8.290 nan 0.000 0.522 197 Y N 0.595 120.858 120.300 -0.062 0.000 2.304 197 Y HA 0.556 4.744 4.550 -0.605 0.000 0.327 197 Y C 1.621 177.463 175.900 -0.098 0.000 1.209 197 Y CA -0.853 57.195 58.100 -0.086 0.000 1.299 197 Y CB 0.542 38.959 38.460 -0.071 0.000 1.249 197 Y HN 0.153 nan 8.280 nan 0.000 0.519 198 I N 2.510 123.039 120.570 -0.067 0.000 2.587 198 I HA -0.080 3.728 4.170 -0.604 0.000 0.284 198 I C 0.871 176.973 176.117 -0.025 0.000 1.134 198 I CA 0.496 61.668 61.300 -0.214 0.000 1.410 198 I CB 0.549 38.125 38.000 -0.706 0.000 1.392 198 I HN 0.713 nan 8.210 nan 0.000 0.545 199 S N 4.977 120.665 115.700 -0.020 0.000 2.371 199 S HA 0.029 4.137 4.470 -0.604 0.000 0.219 199 S C 0.272 174.946 174.600 0.123 0.000 1.040 199 S CA 0.652 58.898 58.200 0.077 0.000 0.958 199 S CB -0.047 63.181 63.200 0.046 0.000 0.860 199 S HN 0.918 nan 8.310 nan 0.000 0.487 200 N N -0.583 118.125 118.700 0.013 0.000 3.046 200 N HA 0.416 4.794 4.740 -0.604 0.000 0.243 200 N C -1.870 173.622 175.510 -0.030 0.000 1.452 200 N CA -0.802 52.292 53.050 0.073 0.000 0.882 200 N CB 0.564 39.100 38.487 0.081 0.000 1.425 200 N HN 0.005 nan 8.380 nan 0.000 0.517 201 L N 0.170 121.416 121.223 0.038 0.000 2.341 201 L HA 0.602 4.580 4.340 -0.604 0.000 0.278 201 L C -1.025 175.857 176.870 0.020 0.000 1.005 201 L CA -1.162 53.678 54.840 0.001 0.000 0.818 201 L CB 1.516 43.599 42.059 0.039 0.000 1.259 201 L HN 0.567 nan 8.230 nan 0.000 0.418 202 L N 3.179 124.402 121.223 0.000 0.000 2.295 202 L HA 0.603 4.580 4.340 -0.604 0.000 0.285 202 L C 0.367 177.241 176.870 0.007 0.000 1.035 202 L CA 0.298 55.142 54.840 0.007 0.000 0.806 202 L CB 1.712 43.771 42.059 -0.000 0.000 1.214 202 L HN 0.761 nan 8.230 nan 0.000 0.426 203 T N 0.502 115.064 114.554 0.013 0.000 2.948 203 T HA 0.337 4.325 4.350 -0.604 0.000 0.285 203 T C 0.901 175.607 174.700 0.011 0.000 1.019 203 T CA -0.450 61.658 62.100 0.014 0.000 1.013 203 T CB 1.270 70.150 68.868 0.021 0.000 1.117 203 T HN 0.706 nan 8.240 nan 0.000 0.533 204 K N 0.226 120.632 120.400 0.011 0.000 2.057 204 K HA -0.095 3.863 4.320 -0.604 0.000 0.207 204 K C 1.713 178.319 176.600 0.011 0.000 1.049 204 K CA 1.559 57.851 56.287 0.010 0.000 0.931 204 K CB -0.111 32.395 32.500 0.010 0.000 0.714 204 K HN 0.745 nan 8.250 nan 0.000 0.440 205 E N -1.004 119.204 120.200 0.014 0.000 2.463 205 E HA 0.034 4.022 4.350 -0.604 0.000 0.191 205 E C 0.378 176.986 176.600 0.014 0.000 1.083 205 E CA 0.328 56.737 56.400 0.014 0.000 0.872 205 E CB 0.318 30.028 29.700 0.017 0.000 0.966 205 E HN 0.612 nan 8.360 nan 0.000 0.491 206 G N 1.988 110.796 108.800 0.014 0.000 2.136 206 G HA2 -0.323 3.274 3.960 -0.604 0.000 0.242 206 G HA3 -0.323 3.274 3.960 -0.604 0.000 0.242 206 G C 0.134 175.044 174.900 0.016 0.000 0.989 206 G CA -0.164 44.944 45.100 0.013 0.000 0.682 206 G HN 0.178 nan 8.290 nan 0.000 0.522 207 R N 0.244 120.755 120.500 0.020 0.000 2.490 207 R HA 0.479 4.456 4.340 -0.604 0.000 0.280 207 R C -0.277 176.040 176.300 0.028 0.000 1.077 207 R CA 0.287 56.402 56.100 0.024 0.000 1.065 207 R CB 0.638 30.954 30.300 0.028 0.000 1.003 207 R HN 0.134 nan 8.270 nan 0.000 0.470 208 T N 4.481 119.054 114.554 0.033 0.000 2.788 208 T HA 0.329 4.316 4.350 -0.604 0.000 0.296 208 T C -0.118 174.617 174.700 0.058 0.000 1.009 208 T CA -0.563 61.562 62.100 0.041 0.000 0.949 208 T CB 0.458 69.347 68.868 0.036 0.000 0.946 208 T HN 0.228 nan 8.240 nan 0.000 0.453 209 L N 3.783 125.055 121.223 0.082 0.000 2.275 209 L HA 0.539 4.516 4.340 -0.604 0.000 0.288 209 L C 0.547 177.526 176.870 0.182 0.000 1.046 209 L CA -0.633 54.274 54.840 0.112 0.000 0.805 209 L CB 1.149 43.283 42.059 0.126 0.000 1.193 209 L HN 0.540 nan 8.230 nan 0.000 0.426 210 E N 2.080 122.358 120.200 0.131 0.000 2.281 210 E HA 0.881 4.869 4.350 -0.604 0.000 0.262 210 E C -1.004 175.583 176.600 -0.020 0.000 0.933 210 E CA -0.894 55.598 56.400 0.154 0.000 0.809 210 E CB 2.780 32.539 29.700 0.099 0.000 1.242 210 E HN 0.670 nan 8.360 nan 0.000 0.418 211 A N 0.916 123.653 122.820 -0.138 0.000 2.567 211 A HA 0.256 4.214 4.320 -0.604 0.000 0.291 211 A C -0.721 176.714 177.584 -0.249 0.000 1.048 211 A CA -0.638 51.163 52.037 -0.393 0.000 0.661 211 A CB 1.004 19.437 19.000 -0.945 0.000 1.288 211 A HN 0.602 nan 8.150 nan 0.000 0.424 212 D N -0.624 119.690 120.400 -0.144 0.000 2.183 212 D HA 0.127 4.405 4.640 -0.604 0.000 0.205 212 D C 0.103 176.475 176.300 0.119 0.000 0.962 212 D CA 1.424 55.456 54.000 0.053 0.000 0.849 212 D CB 0.309 41.148 40.800 0.066 0.000 0.978 212 D HN 0.315 nan 8.370 nan 0.000 0.488 213 L N 0.104 121.259 121.223 -0.113 0.000 2.410 213 L HA 0.407 4.384 4.340 -0.604 0.000 0.270 213 L C -1.723 174.950 176.870 -0.329 0.000 0.983 213 L CA -0.647 54.167 54.840 -0.043 0.000 0.822 213 L CB 1.739 43.798 42.059 -0.001 0.000 1.285 213 L HN -0.316 nan 8.230 nan 0.000 0.409 214 F N 5.605 125.522 119.950 -0.055 0.000 2.458 214 F HA 0.597 4.761 4.527 -0.605 0.000 0.336 214 F C -0.133 175.595 175.800 -0.119 0.000 1.114 214 F CA -0.727 57.228 58.000 -0.074 0.000 0.987 214 F CB 1.704 40.660 39.000 -0.074 0.000 1.130 214 F HN 0.153 nan 8.300 nan 0.000 0.458 215 I N 2.634 123.237 120.570 0.055 0.000 2.355 215 I HA 0.155 3.962 4.170 -0.604 0.000 0.288 215 I C -0.419 175.703 176.117 0.009 0.000 0.999 215 I CA -0.609 60.679 61.300 -0.019 0.000 1.163 215 I CB 1.146 39.117 38.000 -0.049 0.000 1.316 215 I HN 0.494 nan 8.210 nan 0.000 0.454 216 D N 6.224 126.624 120.400 -0.000 0.000 2.393 216 D HA 0.158 4.436 4.640 -0.604 0.000 0.232 216 D C -0.102 176.194 176.300 -0.006 0.000 1.192 216 D CA -0.096 53.904 54.000 -0.000 0.000 0.882 216 D CB 0.601 41.399 40.800 -0.004 0.000 1.038 216 D HN 0.487 nan 8.370 nan 0.000 0.499 217 C N 2.900 122.188 119.300 -0.019 0.000 2.469 217 C HA 0.124 4.221 4.460 -0.604 0.000 0.298 217 C C 1.895 176.876 174.990 -0.015 0.000 1.436 217 C CA -0.356 58.650 59.018 -0.021 0.000 1.783 217 C CB -1.536 26.172 27.740 -0.052 0.000 2.726 217 C HN 0.647 nan 8.230 nan 0.000 0.541 218 S N 0.192 115.887 115.700 -0.008 0.000 2.607 218 S HA 0.394 4.502 4.470 -0.604 0.000 0.224 218 S C 1.140 175.741 174.600 0.002 0.000 0.969 218 S CA 0.686 58.883 58.200 -0.006 0.000 0.927 218 S CB -0.156 63.037 63.200 -0.012 0.000 0.772 218 S HN 1.177 nan 8.310 nan 0.000 0.533 219 G N 1.695 110.502 108.800 0.012 0.000 2.615 219 G HA2 -0.272 3.326 3.960 -0.604 0.000 0.218 219 G HA3 -0.272 3.326 3.960 -0.604 0.000 0.218 219 G C 0.502 175.400 174.900 -0.003 0.000 1.339 219 G CA -0.092 45.018 45.100 0.018 0.000 0.884 219 G HN 0.289 nan 8.290 nan 0.000 0.559 220 M N 0.859 120.445 119.600 -0.023 0.000 2.267 220 M HA -0.124 3.993 4.480 -0.604 0.000 0.263 220 M C 2.653 178.895 176.300 -0.096 0.000 1.063 220 M CA 2.287 57.545 55.300 -0.071 0.000 1.090 220 M CB -0.443 32.096 32.600 -0.101 0.000 1.392 220 M HN 0.675 nan 8.290 nan 0.000 0.422 221 R N 1.040 121.502 120.500 -0.064 0.000 2.237 221 R HA 0.020 3.998 4.340 -0.604 0.000 0.219 221 R C 1.002 177.268 176.300 -0.057 0.000 1.080 221 R CA 0.967 57.029 56.100 -0.064 0.000 0.995 221 R CB -0.998 29.276 30.300 -0.044 0.000 0.875 221 R HN 0.350 nan 8.270 nan 0.000 0.462 222 G N 2.460 111.235 108.800 -0.041 0.000 2.369 222 G HA2 -0.268 3.329 3.960 -0.604 0.000 0.286 222 G HA3 -0.268 3.329 3.960 -0.604 0.000 0.286 222 G C 0.409 175.291 174.900 -0.031 0.000 0.938 222 G CA 0.535 45.620 45.100 -0.025 0.000 1.271 222 G HN 0.443 nan 8.290 nan 0.000 0.488 223 L N -0.213 120.990 121.223 -0.033 0.000 2.081 223 L HA -0.056 3.921 4.340 -0.604 0.000 0.212 223 L C 2.591 179.428 176.870 -0.056 0.000 1.080 223 L CA 2.491 57.306 54.840 -0.041 0.000 0.754 223 L CB -0.123 41.915 42.059 -0.036 0.000 0.893 223 L HN 0.538 nan 8.230 nan 0.000 0.433 224 L N -2.083 119.104 121.223 -0.060 0.000 2.262 224 L HA 0.007 3.985 4.340 -0.604 0.000 0.197 224 L C 2.367 179.192 176.870 -0.075 0.000 1.073 224 L CA 0.475 55.259 54.840 -0.093 0.000 0.800 224 L CB -0.536 41.457 42.059 -0.110 0.000 0.987 224 L HN 0.186 nan 8.230 nan 0.000 0.470 225 I N 0.709 121.254 120.570 -0.042 0.000 2.252 225 I HA -0.217 3.590 4.170 -0.604 0.000 0.245 225 I C 1.816 177.927 176.117 -0.011 0.000 1.102 225 I CA 1.864 63.151 61.300 -0.020 0.000 1.385 225 I CB -0.245 37.764 38.000 0.015 0.000 1.064 225 I HN 0.245 nan 8.210 nan 0.000 0.414 226 N N -1.072 117.624 118.700 -0.007 0.000 2.333 226 N HA -0.025 4.352 4.740 -0.604 0.000 0.183 226 N C 1.719 177.218 175.510 -0.018 0.000 1.030 226 N CA 0.656 53.707 53.050 0.002 0.000 0.867 226 N CB -0.096 38.393 38.487 0.004 0.000 1.027 226 N HN 0.320 nan 8.380 nan 0.000 0.435 227 Q N 0.464 120.245 119.800 -0.032 0.000 2.062 227 Q HA 0.105 4.082 4.340 -0.604 0.000 0.196 227 Q C 1.985 177.959 176.000 -0.044 0.000 0.967 227 Q CA 1.318 57.099 55.803 -0.036 0.000 0.832 227 Q CB 0.016 28.731 28.738 -0.039 0.000 0.899 227 Q HN 0.347 nan 8.270 nan 0.000 0.442 228 A N 0.605 123.388 122.820 -0.061 0.000 1.861 228 A HA -0.004 3.954 4.320 -0.604 0.000 0.212 228 A C 1.915 179.454 177.584 -0.074 0.000 1.199 228 A CA 0.712 52.703 52.037 -0.076 0.000 0.613 228 A CB -0.398 18.535 19.000 -0.113 0.000 0.846 228 A HN 0.237 nan 8.150 nan 0.000 0.446 229 L N -1.169 120.007 121.223 -0.078 0.000 2.492 229 L HA 0.015 3.992 4.340 -0.604 0.000 0.223 229 L C 0.259 177.099 176.870 -0.049 0.000 1.132 229 L CA 0.225 55.018 54.840 -0.078 0.000 0.850 229 L CB 0.044 42.046 42.059 -0.096 0.000 0.966 229 L HN 0.260 nan 8.230 nan 0.000 0.454 230 K N -0.083 120.298 120.400 -0.032 0.000 3.160 230 K HA -0.211 3.746 4.320 -0.604 0.000 0.280 230 K C 0.173 176.772 176.600 -0.002 0.000 1.154 230 K CA 0.593 56.872 56.287 -0.014 0.000 0.822 230 K CB -1.913 30.577 32.500 -0.016 0.000 1.239 230 K HN 0.285 nan 8.250 nan 0.000 0.489 231 E N 1.916 122.117 120.200 0.001 0.000 2.366 231 E HA 0.140 4.128 4.350 -0.604 0.000 0.266 231 E C -2.400 174.226 176.600 0.043 0.000 1.015 231 E CA -1.959 54.450 56.400 0.014 0.000 0.906 231 E CB 0.524 30.234 29.700 0.016 0.000 0.979 231 E HN -0.004 nan 8.360 nan 0.000 0.443 232 P HA 0.008 nan 4.420 nan 0.000 0.268 232 P C -1.032 176.326 177.300 0.096 0.000 1.204 232 P CA 0.130 63.267 63.100 0.062 0.000 0.768 232 P CB 0.209 31.926 31.700 0.028 0.000 0.842 233 F N 4.221 124.165 119.950 -0.011 0.000 2.411 233 F HA 0.382 4.546 4.527 -0.604 0.000 0.350 233 F C 0.105 175.905 175.800 0.000 0.000 1.114 233 F CA -0.642 57.349 58.000 -0.015 0.000 1.135 233 F CB 0.294 39.292 39.000 -0.004 0.000 1.120 233 F HN 0.158 nan 8.300 nan 0.000 0.495 234 I N 5.810 126.042 120.570 -0.564 0.000 2.294 234 I HA 0.067 3.875 4.170 -0.604 0.000 0.295 234 I C -0.199 175.661 176.117 -0.429 0.000 1.098 234 I CA -0.374 60.713 61.300 -0.354 0.000 1.277 234 I CB 0.086 37.921 38.000 -0.274 0.000 1.434 234 I HN 0.485 nan 8.210 nan 0.000 0.498 235 D N 7.211 127.609 120.400 -0.004 0.000 2.371 235 D HA 0.109 4.387 4.640 -0.604 0.000 0.256 235 D C 0.202 176.611 176.300 0.181 0.000 1.193 235 D CA 0.347 54.478 54.000 0.218 0.000 0.881 235 D CB 0.921 41.891 40.800 0.284 0.000 1.143 235 D HN 0.437 nan 8.370 nan 0.000 0.473 236 M N 2.354 122.097 119.600 0.238 0.000 2.673 236 M HA 0.014 4.132 4.480 -0.604 0.000 0.334 236 M C 1.431 177.966 176.300 0.392 0.000 1.211 236 M CA -0.260 55.232 55.300 0.321 0.000 0.962 236 M CB 0.495 33.185 32.600 0.151 0.000 1.343 236 M HN 0.371 nan 8.290 nan 0.000 0.511 237 S N -0.511 115.376 115.700 0.312 0.000 2.547 237 S HA -0.126 3.981 4.470 -0.604 0.000 0.235 237 S C 1.147 175.862 174.600 0.192 0.000 0.980 237 S CA 1.140 59.497 58.200 0.263 0.000 0.941 237 S CB -0.429 62.907 63.200 0.225 0.000 0.763 237 S HN 0.569 nan 8.310 nan 0.000 0.532 238 D N 0.107 120.622 120.400 0.191 0.000 2.317 238 D HA -0.067 4.210 4.640 -0.604 0.000 0.211 238 D C 1.215 177.513 176.300 -0.005 0.000 0.966 238 D CA 0.618 54.648 54.000 0.050 0.000 0.876 238 D CB -0.612 40.165 40.800 -0.039 0.000 0.927 238 D HN 0.591 nan 8.370 nan 0.000 0.519 239 Y N 0.189 120.548 120.300 0.098 0.000 2.389 239 Y HA 0.339 4.527 4.550 -0.604 0.000 0.292 239 Y C 1.006 176.969 175.900 0.106 0.000 1.117 239 Y CA 0.131 58.298 58.100 0.111 0.000 1.195 239 Y CB 0.639 39.180 38.460 0.135 0.000 1.076 239 Y HN -0.183 nan 8.280 nan 0.000 0.548 240 L N -0.180 121.212 121.223 0.282 0.000 2.455 240 L HA 0.287 4.265 4.340 -0.604 0.000 0.264 240 L C -0.058 176.914 176.870 0.170 0.000 0.968 240 L CA -0.388 54.553 54.840 0.168 0.000 0.827 240 L CB 2.578 44.790 42.059 0.254 0.000 1.317 240 L HN -0.022 nan 8.230 nan 0.000 0.407 241 L N 0.230 121.497 121.223 0.073 0.000 2.416 241 L HA 0.180 4.158 4.340 -0.604 0.000 0.216 241 L C 0.534 177.608 176.870 0.339 0.000 1.098 241 L CA 0.184 55.146 54.840 0.204 0.000 0.840 241 L CB 0.281 42.425 42.059 0.142 0.000 0.981 241 L HN 0.539 nan 8.230 nan 0.000 0.462 242 C N 1.848 121.365 119.300 0.361 0.000 2.652 242 C HA 0.149 4.247 4.460 -0.604 0.000 0.412 242 C C 1.034 176.163 174.990 0.232 0.000 1.294 242 C CA -0.183 59.037 59.018 0.337 0.000 2.127 242 C CB 0.363 28.405 27.740 0.504 0.000 2.691 242 C HN 0.579 nan 8.230 nan 0.000 0.615 243 D N -0.740 119.449 120.400 -0.351 0.000 2.523 243 D HA 0.111 4.389 4.640 -0.604 0.000 0.269 243 D C -0.250 175.090 176.300 -1.599 0.000 1.374 243 D CA -0.003 53.477 54.000 -0.867 0.000 0.820 243 D CB -0.172 40.432 40.800 -0.328 0.000 1.211 243 D HN 0.420 nan 8.370 nan 0.000 0.502 244 S N -0.616 114.127 115.700 -1.595 0.000 2.570 244 S HA 0.881 4.988 4.470 -0.604 0.000 0.270 244 S C -1.373 172.688 174.600 -0.898 0.000 1.149 244 S CA -0.520 56.849 58.200 -1.384 0.000 0.837 244 S CB 2.074 64.083 63.200 -1.985 0.000 1.124 244 S HN 0.508 nan 8.310 nan 0.000 0.465 245 A N 0.808 123.398 122.820 -0.384 0.000 2.515 245 A HA 0.867 4.824 4.320 -0.604 0.000 0.298 245 A C -1.406 176.192 177.584 0.023 0.000 1.059 245 A CA -0.791 51.227 52.037 -0.031 0.000 0.698 245 A CB 1.689 20.848 19.000 0.266 0.000 1.289 245 A HN 1.016 nan 8.150 nan 0.000 0.404 246 V N 1.316 121.190 119.914 -0.067 0.000 2.444 246 V HA 0.838 4.595 4.120 -0.604 0.000 0.294 246 V C -0.098 175.550 176.094 -0.744 0.000 1.022 246 V CA 0.336 62.463 62.300 -0.288 0.000 0.850 246 V CB 0.952 32.613 31.823 -0.269 0.000 0.992 246 V HN 1.947 nan 8.190 nan 0.000 0.426 247 A N 4.799 127.309 122.820 -0.516 0.000 2.469 247 A HA 0.983 4.940 4.320 -0.604 0.000 0.299 247 A C -0.497 176.995 177.584 -0.154 0.000 1.098 247 A CA -0.271 51.488 52.037 -0.463 0.000 0.737 247 A CB 2.352 21.323 19.000 -0.050 0.000 1.312 247 A HN 1.260 nan 8.150 nan 0.000 0.414 248 S N -1.384 114.366 115.700 0.085 0.000 2.636 248 S HA 0.740 4.847 4.470 -0.604 0.000 0.268 248 S C -1.048 173.623 174.600 0.118 0.000 1.159 248 S CA 0.198 58.504 58.200 0.176 0.000 0.815 248 S CB 1.355 64.737 63.200 0.302 0.000 1.130 248 S HN 2.133 nan 8.310 nan 0.000 0.471 249 A N 1.203 124.036 122.820 0.022 0.000 2.306 249 A HA 0.783 4.740 4.320 -0.604 0.000 0.314 249 A C -1.007 176.401 177.584 -0.295 0.000 1.164 249 A CA -0.437 51.532 52.037 -0.115 0.000 0.822 249 A CB 0.848 19.816 19.000 -0.054 0.000 1.130 249 A HN 0.751 nan 8.150 nan 0.000 0.496 250 V N 3.800 123.305 119.914 -0.681 0.000 2.487 250 V HA 0.371 4.128 4.120 -0.604 0.000 0.298 250 V C -2.447 173.210 176.094 -0.729 0.000 1.028 250 V CA -1.751 60.041 62.300 -0.847 0.000 0.860 250 V CB 1.700 32.639 31.823 -1.473 0.000 0.991 250 V HN 0.790 nan 8.190 nan 0.000 0.427 251 P HA 0.155 nan 4.420 nan 0.000 0.269 251 P C -0.862 176.340 177.300 -0.165 0.000 1.209 251 P CA 0.034 63.007 63.100 -0.211 0.000 0.776 251 P CB 0.471 32.101 31.700 -0.117 0.000 0.876 252 N N 1.071 119.736 118.700 -0.057 0.000 2.284 252 N HA 0.183 4.560 4.740 -0.604 0.000 0.300 252 N C -1.125 174.380 175.510 -0.009 0.000 1.047 252 N CA -0.539 52.533 53.050 0.037 0.000 0.821 252 N CB 0.795 39.358 38.487 0.127 0.000 1.337 252 N HN 0.155 nan 8.380 nan 0.000 0.482 253 D N 2.095 122.485 120.400 -0.017 0.000 2.558 253 D HA 0.117 4.394 4.640 -0.604 0.000 0.221 253 D C -0.003 176.213 176.300 -0.141 0.000 1.143 253 D CA -0.096 53.868 54.000 -0.059 0.000 1.010 253 D CB 0.137 40.914 40.800 -0.038 0.000 1.068 253 D HN 0.465 nan 8.370 nan 0.000 0.511 254 D N 1.835 122.109 120.400 -0.210 0.000 2.123 254 D HA -0.177 4.100 4.640 -0.604 0.000 0.196 254 D C 1.906 177.678 176.300 -0.880 0.000 0.992 254 D CA 1.306 55.011 54.000 -0.492 0.000 0.833 254 D CB -0.074 40.446 40.800 -0.467 0.000 0.954 254 D HN 0.500 nan 8.370 nan 0.000 0.455 255 A N 0.573 123.022 122.820 -0.618 0.000 1.940 255 A HA -0.210 3.747 4.320 -0.604 0.000 0.219 255 A C 2.198 179.657 177.584 -0.208 0.000 1.176 255 A CA 1.733 53.547 52.037 -0.372 0.000 0.631 255 A CB -0.427 18.538 19.000 -0.058 0.000 0.814 255 A HN 0.146 nan 8.150 nan 0.000 0.446 256 R N -1.226 119.178 120.500 -0.159 0.000 2.080 256 R HA -0.049 3.928 4.340 -0.604 0.000 0.222 256 R C 0.513 176.760 176.300 -0.087 0.000 1.107 256 R CA 1.417 57.465 56.100 -0.085 0.000 0.980 256 R CB 0.056 30.326 30.300 -0.049 0.000 0.879 256 R HN 0.377 nan 8.270 nan 0.000 0.439 257 D N -0.734 119.594 120.400 -0.121 0.000 2.407 257 D HA 0.198 4.475 4.640 -0.604 0.000 0.208 257 D C 0.552 176.796 176.300 -0.094 0.000 1.083 257 D CA 0.870 54.821 54.000 -0.081 0.000 0.844 257 D CB 1.072 41.840 40.800 -0.053 0.000 0.967 257 D HN 0.427 nan 8.370 nan 0.000 0.506 258 G N 0.358 109.053 108.800 -0.176 0.000 2.796 258 G HA2 -0.205 3.393 3.960 -0.604 0.000 0.226 258 G HA3 -0.205 3.393 3.960 -0.604 0.000 0.226 258 G C -0.497 174.351 174.900 -0.086 0.000 1.381 258 G CA -0.403 44.624 45.100 -0.122 0.000 0.867 258 G HN 0.147 nan 8.290 nan 0.000 0.552 259 V N 0.829 120.754 119.914 0.018 0.000 2.407 259 V HA 0.421 4.178 4.120 -0.604 0.000 0.291 259 V C 0.349 176.427 176.094 -0.026 0.000 1.018 259 V CA -0.575 61.740 62.300 0.026 0.000 0.842 259 V CB 1.447 33.350 31.823 0.133 0.000 0.996 259 V HN 0.746 nan 8.190 nan 0.000 0.426 260 E N 7.009 127.111 120.200 -0.164 0.000 2.366 260 E HA 0.137 4.124 4.350 -0.604 0.000 0.266 260 E C -1.955 174.446 176.600 -0.332 0.000 1.015 260 E CA -1.406 54.743 56.400 -0.418 0.000 0.906 260 E CB 0.979 30.168 29.700 -0.852 0.000 0.979 260 E HN 0.471 nan 8.360 nan 0.000 0.443 261 P HA 0.015 nan 4.420 nan 0.000 0.235 261 P C -1.553 175.829 177.300 0.136 0.000 1.725 261 P CA 0.175 63.291 63.100 0.027 0.000 0.894 261 P CB -0.527 31.223 31.700 0.084 0.000 1.704 262 Y N -4.745 115.673 120.300 0.196 0.000 2.662 262 Y HA 0.495 4.681 4.550 -0.605 0.000 0.334 262 Y C -0.586 175.503 175.900 0.316 0.000 1.185 262 Y CA -1.374 56.844 58.100 0.196 0.000 1.074 262 Y CB -0.056 38.492 38.460 0.146 0.000 1.330 262 Y HN -0.384 nan 8.280 nan 0.000 0.458 263 T N 2.239 117.085 114.554 0.486 0.000 2.897 263 T HA 0.515 4.502 4.350 -0.604 0.000 0.294 263 T C -0.268 174.585 174.700 0.256 0.000 1.004 263 T CA -0.372 61.898 62.100 0.282 0.000 1.106 263 T CB 0.760 69.762 68.868 0.223 0.000 0.949 263 T HN 0.636 nan 8.240 nan 0.000 0.520 264 S N 1.724 117.554 115.700 0.217 0.000 2.549 264 S HA 0.582 4.689 4.470 -0.604 0.000 0.297 264 S C -0.163 174.538 174.600 0.169 0.000 1.115 264 S CA -0.799 57.488 58.200 0.145 0.000 1.059 264 S CB 1.621 64.948 63.200 0.213 0.000 1.046 264 S HN 0.643 nan 8.310 nan 0.000 0.506 265 S N 2.460 118.145 115.700 -0.025 0.000 2.669 265 S HA 0.549 4.656 4.470 -0.604 0.000 0.315 265 S C -0.873 174.028 174.600 0.503 0.000 1.106 265 S CA -0.684 57.674 58.200 0.263 0.000 1.107 265 S CB -0.307 62.632 63.200 -0.434 0.000 0.990 265 S HN 0.584 nan 8.310 nan 0.000 0.471 266 I N 4.552 125.478 120.570 0.594 0.000 2.328 266 I HA 0.429 4.237 4.170 -0.604 0.000 0.287 266 I C 0.642 176.965 176.117 0.345 0.000 1.012 266 I CA -0.590 60.930 61.300 0.366 0.000 1.195 266 I CB 1.351 39.459 38.000 0.180 0.000 1.350 266 I HN 0.730 nan 8.210 nan 0.000 0.464 267 A N 8.221 131.120 122.820 0.132 0.000 2.477 267 A HA 0.548 4.505 4.320 -0.604 0.000 0.246 267 A C 0.204 177.808 177.584 0.034 0.000 1.078 267 A CA 0.027 52.000 52.037 -0.107 0.000 0.770 267 A CB 0.298 18.811 19.000 -0.811 0.000 1.011 267 A HN 0.639 nan 8.150 nan 0.000 0.494 268 M N 1.309 120.997 119.600 0.146 0.000 2.840 268 M HA 0.290 4.407 4.480 -0.604 0.000 0.283 268 M C 0.825 177.264 176.300 0.233 0.000 1.136 268 M CA -0.850 54.438 55.300 -0.020 0.000 0.857 268 M CB 0.086 32.407 32.600 -0.464 0.000 1.644 268 M HN 0.724 nan 8.290 nan 0.000 0.520 269 N N 0.426 119.200 118.700 0.124 0.000 2.142 269 N HA -0.036 4.341 4.740 -0.604 0.000 0.186 269 N C 0.276 175.824 175.510 0.064 0.000 1.023 269 N CA 1.105 54.280 53.050 0.208 0.000 0.852 269 N CB 0.082 38.643 38.487 0.124 0.000 0.998 269 N HN 0.417 nan 8.380 nan 0.000 0.424 270 S N -0.614 115.010 115.700 -0.126 0.000 2.835 270 S HA 0.610 4.718 4.470 -0.604 0.000 0.248 270 S C 0.412 174.283 174.600 -1.215 0.000 1.070 270 S CA -0.177 57.566 58.200 -0.761 0.000 1.090 270 S CB 1.169 64.233 63.200 -0.227 0.000 0.978 270 S HN 0.578 nan 8.310 nan 0.000 0.510 271 G N 1.489 109.773 108.800 -0.860 0.000 2.491 271 G HA2 0.302 3.900 3.960 -0.604 0.000 0.183 271 G HA3 0.302 3.900 3.960 -0.604 0.000 0.183 271 G C -2.165 173.019 174.900 0.473 0.000 1.221 271 G CA -0.302 44.711 45.100 -0.144 0.000 0.996 271 G HN 0.444 nan 8.290 nan 0.000 0.474 272 W N -0.450 121.135 121.300 0.475 0.000 3.137 272 W HA 0.731 5.029 4.660 -0.603 0.000 0.324 272 W C -1.520 175.264 176.519 0.442 0.000 1.253 272 W CA -0.889 56.701 57.345 0.409 0.000 1.183 272 W CB 0.809 30.652 29.460 0.639 0.000 1.424 272 W HN 0.697 nan 8.180 nan 0.000 0.566 273 T N 2.849 117.641 114.554 0.396 0.000 2.779 273 T HA 0.339 4.326 4.350 -0.604 0.000 0.280 273 T C -0.567 174.433 174.700 0.500 0.000 0.987 273 T CA -0.157 62.072 62.100 0.214 0.000 0.966 273 T CB 0.741 69.697 68.868 0.147 0.000 0.933 273 T HN 0.391 nan 8.240 nan 0.000 0.442 274 W N 3.163 124.638 121.300 0.292 0.000 2.237 274 W HA 0.705 5.003 4.660 -0.603 0.000 0.335 274 W C -0.363 176.386 176.519 0.383 0.000 1.230 274 W CA -1.129 56.481 57.345 0.442 0.000 1.253 274 W CB 0.482 30.149 29.460 0.346 0.000 1.129 274 W HN 0.462 nan 8.180 nan 0.000 0.590 275 K N 3.916 124.664 120.400 0.581 0.000 2.471 275 K HA 0.514 4.472 4.320 -0.604 0.000 0.252 275 K C -1.656 175.077 176.600 0.221 0.000 0.938 275 K CA -0.738 55.750 56.287 0.335 0.000 0.796 275 K CB 1.088 33.634 32.500 0.078 0.000 1.161 275 K HN 0.780 nan 8.250 nan 0.000 0.425 276 I N 6.428 127.108 120.570 0.183 0.000 2.623 276 I HA 0.256 4.063 4.170 -0.604 0.000 0.275 276 I C -2.407 173.618 176.117 -0.153 0.000 1.108 276 I CA -2.271 58.907 61.300 -0.205 0.000 1.120 276 I CB 1.720 39.632 38.000 -0.147 0.000 1.249 276 I HN 0.347 nan 8.210 nan 0.000 0.500 277 P HA 0.266 nan 4.420 nan 0.000 0.276 277 P C -0.575 176.818 177.300 0.155 0.000 1.230 277 P CA -0.002 63.129 63.100 0.051 0.000 0.776 277 P CB 0.712 32.409 31.700 -0.004 0.000 0.888 278 M N 0.908 120.594 119.600 0.143 0.000 2.846 278 M HA 0.466 4.583 4.480 -0.604 0.000 0.282 278 M C -0.539 175.830 176.300 0.116 0.000 1.266 278 M CA -1.371 54.013 55.300 0.141 0.000 0.766 278 M CB 0.762 33.445 32.600 0.137 0.000 1.739 278 M HN -0.075 nan 8.290 nan 0.000 0.442 279 L N 1.872 123.156 121.223 0.102 0.000 2.559 279 L HA 0.166 4.144 4.340 -0.604 0.000 0.274 279 L C 1.228 178.150 176.870 0.088 0.000 1.205 279 L CA 1.666 56.574 54.840 0.114 0.000 0.907 279 L CB 0.064 42.178 42.059 0.092 0.000 1.153 279 L HN 1.168 nan 8.230 nan 0.000 0.490 280 G N 2.708 111.558 108.800 0.083 0.000 2.253 280 G HA2 -0.254 3.344 3.960 -0.604 0.000 0.251 280 G HA3 -0.254 3.344 3.960 -0.604 0.000 0.251 280 G C 0.160 175.067 174.900 0.012 0.000 0.998 280 G CA 0.381 45.508 45.100 0.045 0.000 0.621 280 G HN 0.779 nan 8.290 nan 0.000 0.524 281 R N -0.655 119.859 120.500 0.024 0.000 2.741 281 R HA 0.595 4.572 4.340 -0.604 0.000 0.276 281 R C -1.528 174.796 176.300 0.040 0.000 1.028 281 R CA -0.368 55.704 56.100 -0.047 0.000 0.865 281 R CB 0.014 30.255 30.300 -0.099 0.000 1.268 281 R HN 0.951 nan 8.270 nan 0.000 0.475 282 F N -0.875 119.001 119.950 -0.123 0.000 2.540 282 F HA 0.786 4.950 4.527 -0.604 0.000 0.317 282 F C 0.245 175.994 175.800 -0.085 0.000 1.104 282 F CA -0.967 56.956 58.000 -0.127 0.000 0.913 282 F CB 1.918 40.786 39.000 -0.221 0.000 1.170 282 F HN 0.671 nan 8.300 nan 0.000 0.450 283 G N 1.154 110.069 108.800 0.193 0.000 2.406 283 G HA2 0.425 4.023 3.960 -0.604 0.000 0.251 283 G HA3 0.425 4.023 3.960 -0.604 0.000 0.251 283 G C -0.963 174.197 174.900 0.433 0.000 1.271 283 G CA -0.280 44.991 45.100 0.284 0.000 0.859 283 G HN 0.861 nan 8.290 nan 0.000 0.540 284 S N 0.006 115.858 115.700 0.254 0.000 2.564 284 S HA 0.858 4.965 4.470 -0.604 0.000 0.274 284 S C -0.269 173.956 174.600 -0.625 0.000 1.124 284 S CA -0.032 58.136 58.200 -0.052 0.000 0.869 284 S CB 1.829 65.189 63.200 0.265 0.000 1.105 284 S HN 1.491 nan 8.310 nan 0.000 0.472 285 G N 2.072 109.861 108.800 -1.686 0.000 2.760 285 G HA2 0.454 4.051 3.960 -0.604 0.000 0.296 285 G HA3 0.454 4.051 3.960 -0.604 0.000 0.296 285 G C -2.204 172.119 174.900 -0.963 0.000 1.427 285 G CA -0.446 43.550 45.100 -1.840 0.000 1.109 285 G HN 0.574 nan 8.290 nan 0.000 0.553 286 Y N 3.653 123.578 120.300 -0.624 0.000 2.477 286 Y HA 0.521 4.708 4.550 -0.605 0.000 0.349 286 Y C -0.225 175.605 175.900 -0.117 0.000 0.977 286 Y CA -1.404 56.554 58.100 -0.236 0.000 1.214 286 Y CB 0.971 39.403 38.460 -0.047 0.000 1.124 286 Y HN 0.275 nan 8.280 nan 0.000 0.521 287 V N 9.617 129.552 119.914 0.036 0.000 2.455 287 V HA 0.249 4.006 4.120 -0.604 0.000 0.273 287 V C -0.204 175.914 176.094 0.040 0.000 1.045 287 V CA -0.010 62.286 62.300 -0.005 0.000 0.976 287 V CB -0.545 31.148 31.823 -0.216 0.000 0.993 287 V HN 0.614 nan 8.190 nan 0.000 0.475 288 F N 2.351 122.144 119.950 -0.261 0.000 2.664 288 F HA 0.780 4.945 4.527 -0.604 0.000 0.317 288 F C -0.283 175.388 175.800 -0.216 0.000 1.108 288 F CA -1.128 56.625 58.000 -0.411 0.000 0.957 288 F CB 1.962 40.435 39.000 -0.878 0.000 1.365 288 F HN 0.243 nan 8.300 nan 0.000 0.475 289 S N 0.650 116.358 115.700 0.014 0.000 2.438 289 S HA 0.303 4.411 4.470 -0.604 0.000 0.316 289 S C 0.855 175.581 174.600 0.210 0.000 1.084 289 S CA -0.031 58.256 58.200 0.145 0.000 1.107 289 S CB 0.696 64.204 63.200 0.514 0.000 0.981 289 S HN 1.044 nan 8.310 nan 0.000 0.466 290 S N 4.034 119.712 115.700 -0.036 0.000 2.469 290 S HA -0.132 3.975 4.470 -0.604 0.000 0.238 290 S C 1.307 175.815 174.600 -0.155 0.000 0.998 290 S CA 0.803 58.976 58.200 -0.046 0.000 0.957 290 S CB -0.670 62.393 63.200 -0.228 0.000 0.764 290 S HN 0.895 nan 8.310 nan 0.000 0.514 291 H N -0.374 118.700 119.070 0.007 0.000 2.495 291 H HA 0.115 4.308 4.556 -0.604 0.000 0.287 291 H C 0.775 175.857 175.328 -0.411 0.000 1.033 291 H CA 1.205 57.125 56.048 -0.212 0.000 1.307 291 H CB -0.143 29.446 29.762 -0.287 0.000 1.401 291 H HN 0.594 nan 8.280 nan 0.000 0.555 292 F N -0.604 119.443 119.950 0.162 0.000 2.752 292 F HA 0.188 4.352 4.527 -0.604 0.000 0.310 292 F C 0.944 176.773 175.800 0.049 0.000 1.097 292 F CA 0.174 58.249 58.000 0.125 0.000 1.238 292 F CB 1.100 40.214 39.000 0.189 0.000 1.061 292 F HN -0.157 nan 8.300 nan 0.000 0.591 293 T N -0.484 114.161 114.554 0.151 0.000 2.894 293 T HA 0.455 4.443 4.350 -0.604 0.000 0.309 293 T C -0.720 173.954 174.700 -0.044 0.000 1.208 293 T CA -0.657 61.451 62.100 0.012 0.000 1.016 293 T CB 1.152 69.971 68.868 -0.081 0.000 1.192 293 T HN 0.028 nan 8.240 nan 0.000 0.491 294 S N 2.838 118.474 115.700 -0.108 0.000 2.610 294 S HA 0.397 4.504 4.470 -0.604 0.000 0.273 294 S C 1.379 175.827 174.600 -0.254 0.000 1.274 294 S CA -0.662 57.474 58.200 -0.106 0.000 1.023 294 S CB 1.314 64.465 63.200 -0.081 0.000 0.962 294 S HN 0.878 nan 8.310 nan 0.000 0.523 295 R N 0.889 121.308 120.500 -0.134 0.000 2.103 295 R HA -0.203 3.774 4.340 -0.604 0.000 0.242 295 R C 1.598 177.756 176.300 -0.236 0.000 1.142 295 R CA 2.332 58.312 56.100 -0.199 0.000 0.960 295 R CB -0.752 29.574 30.300 0.043 0.000 0.858 295 R HN 0.912 nan 8.270 nan 0.000 0.439 296 D N -0.375 119.943 120.400 -0.136 0.000 2.084 296 D HA -0.237 4.041 4.640 -0.604 0.000 0.194 296 D C 2.007 178.238 176.300 -0.115 0.000 0.990 296 D CA 1.597 55.538 54.000 -0.098 0.000 0.826 296 D CB -0.044 40.720 40.800 -0.060 0.000 0.971 296 D HN 0.325 nan 8.370 nan 0.000 0.453 297 Q N -0.273 119.447 119.800 -0.134 0.000 2.030 297 Q HA -0.226 3.752 4.340 -0.604 0.000 0.204 297 Q C 2.100 178.010 176.000 -0.149 0.000 0.986 297 Q CA 1.871 57.604 55.803 -0.116 0.000 0.843 297 Q CB -0.314 28.366 28.738 -0.096 0.000 0.904 297 Q HN 0.324 nan 8.270 nan 0.000 0.420 298 A N -0.089 122.522 122.820 -0.347 0.000 1.940 298 A HA -0.187 3.770 4.320 -0.604 0.000 0.219 298 A C 2.208 179.703 177.584 -0.149 0.000 1.176 298 A CA 1.978 53.743 52.037 -0.453 0.000 0.631 298 A CB -0.960 17.044 19.000 -1.660 0.000 0.814 298 A HN 0.526 nan 8.150 nan 0.000 0.446 299 T N 0.093 114.546 114.554 -0.169 0.000 2.777 299 T HA 0.018 4.005 4.350 -0.604 0.000 0.266 299 T C 2.245 176.997 174.700 0.088 0.000 1.040 299 T CA 1.429 63.533 62.100 0.007 0.000 1.141 299 T CB -0.433 68.422 68.868 -0.021 0.000 0.868 299 T HN 0.615 nan 8.240 nan 0.000 0.444 300 A N 2.097 124.929 122.820 0.020 0.000 1.883 300 A HA -0.200 3.757 4.320 -0.604 0.000 0.217 300 A C 2.087 179.686 177.584 0.025 0.000 1.186 300 A CA 2.039 54.087 52.037 0.017 0.000 0.624 300 A CB -0.747 18.247 19.000 -0.010 0.000 0.822 300 A HN 0.369 nan 8.150 nan 0.000 0.444 301 D N -1.299 119.126 120.400 0.042 0.000 2.117 301 D HA -0.112 4.166 4.640 -0.604 0.000 0.197 301 D C 1.609 177.901 176.300 -0.014 0.000 0.987 301 D CA 1.297 55.300 54.000 0.005 0.000 0.829 301 D CB -0.476 40.351 40.800 0.045 0.000 0.961 301 D HN 0.489 nan 8.370 nan 0.000 0.460 302 F N 1.260 121.196 119.950 -0.022 0.000 2.102 302 F HA -0.103 4.061 4.527 -0.605 0.000 0.298 302 F C 1.999 177.797 175.800 -0.003 0.000 1.105 302 F CA 1.154 59.145 58.000 -0.015 0.000 1.239 302 F CB -0.311 38.755 39.000 0.110 0.000 0.991 302 F HN -0.118 nan 8.300 nan 0.000 0.474 303 L N 0.271 121.502 121.223 0.014 0.000 2.083 303 L HA -0.226 3.751 4.340 -0.604 0.000 0.209 303 L C 2.633 179.435 176.870 -0.114 0.000 1.083 303 L CA 1.580 56.381 54.840 -0.065 0.000 0.752 303 L CB -0.858 41.223 42.059 0.038 0.000 0.899 303 L HN 0.106 nan 8.230 nan 0.000 0.433 304 K N 0.361 120.692 120.400 -0.116 0.000 2.057 304 K HA -0.194 3.763 4.320 -0.604 0.000 0.206 304 K C 2.194 178.658 176.600 -0.227 0.000 1.050 304 K CA 1.220 57.429 56.287 -0.130 0.000 0.935 304 K CB -0.134 32.300 32.500 -0.110 0.000 0.715 304 K HN 0.092 nan 8.250 nan 0.000 0.439 305 L N 0.150 121.140 121.223 -0.388 0.000 2.013 305 L HA -0.173 3.804 4.340 -0.604 0.000 0.212 305 L C 1.221 177.657 176.870 -0.723 0.000 1.073 305 L CA 1.905 56.332 54.840 -0.689 0.000 0.753 305 L CB -0.426 41.025 42.059 -1.012 0.000 0.890 305 L HN 0.276 nan 8.230 nan 0.000 0.432 306 W N -0.797 120.379 121.300 -0.206 0.000 3.239 306 W HA 0.465 4.762 4.660 -0.605 0.000 0.368 306 W C 1.405 177.860 176.519 -0.106 0.000 1.154 306 W CA -0.070 57.190 57.345 -0.141 0.000 1.860 306 W CB -0.184 29.151 29.460 -0.207 0.000 1.094 306 W HN 0.287 nan 8.180 nan 0.000 0.643 307 G N 1.994 110.817 108.800 0.039 0.000 2.323 307 G HA2 -0.307 3.290 3.960 -0.604 0.000 0.292 307 G HA3 -0.307 3.290 3.960 -0.604 0.000 0.292 307 G C -0.186 174.729 174.900 0.024 0.000 1.040 307 G CA -0.068 45.045 45.100 0.022 0.000 0.942 307 G HN 0.253 nan 8.290 nan 0.000 0.506 308 L N 0.166 121.395 121.223 0.010 0.000 2.375 308 L HA 0.676 4.653 4.340 -0.604 0.000 0.268 308 L C 1.200 178.075 176.870 0.008 0.000 1.058 308 L CA -0.432 54.411 54.840 0.005 0.000 0.803 308 L CB 1.662 43.714 42.059 -0.012 0.000 1.212 308 L HN 0.430 nan 8.230 nan 0.000 0.451 309 S N -1.575 114.132 115.700 0.013 0.000 2.646 309 S HA 0.163 4.270 4.470 -0.604 0.000 0.276 309 S C 0.431 175.046 174.600 0.025 0.000 1.222 309 S CA -0.807 57.401 58.200 0.014 0.000 1.014 309 S CB 1.517 64.723 63.200 0.010 0.000 0.991 309 S HN 0.586 nan 8.310 nan 0.000 0.533 310 D N 0.815 121.228 120.400 0.021 0.000 2.389 310 D HA -0.064 4.214 4.640 -0.604 0.000 0.221 310 D C 0.487 176.802 176.300 0.025 0.000 0.974 310 D CA 0.874 54.888 54.000 0.024 0.000 0.923 310 D CB -0.268 40.541 40.800 0.015 0.000 0.892 310 D HN 0.519 nan 8.370 nan 0.000 0.518 311 N N -0.063 118.651 118.700 0.023 0.000 2.299 311 N HA -0.030 4.348 4.740 -0.604 0.000 0.187 311 N C 0.392 175.919 175.510 0.028 0.000 1.099 311 N CA -0.010 53.053 53.050 0.022 0.000 0.867 311 N CB 0.218 38.714 38.487 0.015 0.000 0.974 311 N HN 0.206 nan 8.380 nan 0.000 0.477 312 Q N 2.071 121.893 119.800 0.037 0.000 2.281 312 Q HA 0.191 4.168 4.340 -0.604 0.000 0.267 312 Q C -2.469 173.570 176.000 0.064 0.000 1.053 312 Q CA -1.484 54.348 55.803 0.047 0.000 0.905 312 Q CB 0.695 29.468 28.738 0.057 0.000 1.195 312 Q HN 0.018 nan 8.270 nan 0.000 0.398 313 P HA 0.159 nan 4.420 nan 0.000 0.275 313 P C -1.214 176.129 177.300 0.072 0.000 1.227 313 P CA -0.018 63.114 63.100 0.054 0.000 0.781 313 P CB 0.686 32.412 31.700 0.043 0.000 0.906 314 L N 2.188 123.448 121.223 0.062 0.000 2.401 314 L HA 0.443 4.421 4.340 -0.604 0.000 0.266 314 L C 0.135 177.026 176.870 0.035 0.000 0.991 314 L CA -0.919 53.954 54.840 0.056 0.000 0.818 314 L CB 2.108 44.195 42.059 0.047 0.000 1.321 314 L HN 0.243 nan 8.230 nan 0.000 0.413 315 N N 2.959 121.676 118.700 0.029 0.000 2.555 315 N HA 0.067 4.445 4.740 -0.604 0.000 0.244 315 N C -0.785 174.732 175.510 0.012 0.000 1.114 315 N CA -0.231 52.845 53.050 0.043 0.000 0.963 315 N CB 0.508 39.047 38.487 0.086 0.000 1.276 315 N HN 0.420 nan 8.380 nan 0.000 0.510 316 Q N 3.196 123.001 119.800 0.009 0.000 2.307 316 Q HA 0.295 4.272 4.340 -0.604 0.000 0.259 316 Q C -0.064 175.936 176.000 0.001 0.000 0.998 316 Q CA 0.061 55.864 55.803 -0.001 0.000 0.923 316 Q CB 1.257 29.995 28.738 -0.000 0.000 1.196 316 Q HN 0.566 nan 8.270 nan 0.000 0.416 317 I N 2.582 123.147 120.570 -0.009 0.000 2.646 317 I HA 0.396 4.203 4.170 -0.604 0.000 0.299 317 I C -0.069 175.966 176.117 -0.136 0.000 1.036 317 I CA -0.796 60.493 61.300 -0.018 0.000 1.074 317 I CB 1.988 40.038 38.000 0.082 0.000 1.258 317 I HN 0.426 nan 8.210 nan 0.000 0.430 318 K N 4.565 124.868 120.400 -0.162 0.000 2.395 318 K HA 0.823 4.781 4.320 -0.604 0.000 0.247 318 K C -1.501 174.953 176.600 -0.243 0.000 0.973 318 K CA -0.614 55.474 56.287 -0.332 0.000 0.828 318 K CB 2.458 34.796 32.500 -0.270 0.000 1.272 318 K HN 0.482 nan 8.250 nan 0.000 0.439 319 F N -1.900 117.906 119.950 -0.241 0.000 2.668 319 F HA 0.575 4.740 4.527 -0.603 0.000 0.309 319 F C -1.242 174.485 175.800 -0.122 0.000 1.117 319 F CA -1.274 56.534 58.000 -0.320 0.000 0.951 319 F CB 1.544 40.087 39.000 -0.761 0.000 1.323 319 F HN 0.537 nan 8.300 nan 0.000 0.451 320 R N 1.432 122.048 120.500 0.194 0.000 2.393 320 R HA 0.776 4.753 4.340 -0.604 0.000 0.310 320 R C -1.617 175.057 176.300 0.622 0.000 0.968 320 R CA -0.796 55.474 56.100 0.284 0.000 0.867 320 R CB 1.830 32.125 30.300 -0.009 0.000 1.124 320 R HN 0.729 nan 8.270 nan 0.000 0.450 321 V N 4.210 124.547 119.914 0.705 0.000 2.465 321 V HA 0.774 4.532 4.120 -0.604 0.000 0.279 321 V C 0.821 177.283 176.094 0.614 0.000 1.045 321 V CA 0.596 63.335 62.300 0.731 0.000 0.938 321 V CB 0.993 33.182 31.823 0.610 0.000 0.986 321 V HN 1.076 nan 8.190 nan 0.000 0.467 322 G N 4.864 113.961 108.800 0.494 0.000 2.320 322 G HA2 0.353 3.951 3.960 -0.604 0.000 0.274 322 G HA3 0.353 3.951 3.960 -0.604 0.000 0.274 322 G C -1.164 173.323 174.900 -0.689 0.000 1.324 322 G CA -0.379 44.657 45.100 -0.107 0.000 0.957 322 G HN 1.034 nan 8.290 nan 0.000 0.481 323 R N -0.998 118.763 120.500 -1.231 0.000 2.692 323 R HA 0.617 4.595 4.340 -0.604 0.000 0.269 323 R C -0.887 174.932 176.300 -0.802 0.000 1.030 323 R CA -1.120 54.391 56.100 -0.982 0.000 0.882 323 R CB 0.562 30.148 30.300 -1.189 0.000 1.250 323 R HN 0.458 nan 8.270 nan 0.000 0.465 324 N N 1.320 119.824 118.700 -0.326 0.000 2.416 324 N HA -0.041 4.336 4.740 -0.604 0.000 0.246 324 N C 0.385 175.786 175.510 -0.183 0.000 1.260 324 N CA -0.042 52.925 53.050 -0.139 0.000 0.897 324 N CB 0.896 39.384 38.487 0.001 0.000 1.110 324 N HN 0.675 nan 8.380 nan 0.000 0.439 325 K N 1.115 121.447 120.400 -0.113 0.000 2.063 325 K HA -0.094 3.863 4.320 -0.604 0.000 0.208 325 K C -0.135 176.428 176.600 -0.060 0.000 1.048 325 K CA 1.365 57.600 56.287 -0.087 0.000 0.928 325 K CB 0.265 32.737 32.500 -0.047 0.000 0.713 325 K HN 0.436 nan 8.250 nan 0.000 0.442 326 R N -1.714 118.769 120.500 -0.028 0.000 2.621 326 R HA 0.299 4.276 4.340 -0.604 0.000 0.284 326 R C -0.083 176.255 176.300 0.063 0.000 0.998 326 R CA -0.133 55.974 56.100 0.012 0.000 0.895 326 R CB 1.862 32.173 30.300 0.017 0.000 1.195 326 R HN 0.053 nan 8.270 nan 0.000 0.450 327 A N 2.615 125.512 122.820 0.129 0.000 1.970 327 A HA -0.027 3.931 4.320 -0.604 0.000 0.216 327 A C -0.088 177.708 177.584 0.353 0.000 1.170 327 A CA 0.804 52.971 52.037 0.217 0.000 0.645 327 A CB 0.133 19.278 19.000 0.242 0.000 0.816 327 A HN 0.651 nan 8.150 nan 0.000 0.447 328 W N 0.363 121.762 121.300 0.164 0.000 2.475 328 W HA 0.573 4.869 4.660 -0.606 0.000 0.320 328 W C -1.883 174.623 176.519 -0.023 0.000 1.022 328 W CA -1.650 55.719 57.345 0.039 0.000 1.240 328 W CB 1.173 30.619 29.460 -0.023 0.000 1.328 328 W HN -0.104 nan 8.180 nan 0.000 0.439 329 V N 8.517 128.608 119.914 0.295 0.000 2.588 329 V HA 0.378 4.135 4.120 -0.604 0.000 0.304 329 V C 0.346 176.383 176.094 -0.095 0.000 1.042 329 V CA -0.720 61.590 62.300 0.017 0.000 0.877 329 V CB 1.450 33.249 31.823 -0.040 0.000 0.996 329 V HN 0.802 nan 8.190 nan 0.000 0.425 330 N N 3.667 122.167 118.700 -0.334 0.000 1.241 330 N HA -0.274 4.103 4.740 -0.604 0.000 0.135 330 N C 0.745 175.886 175.510 -0.614 0.000 0.723 330 N CA 2.136 54.670 53.050 -0.861 0.000 0.950 330 N CB -0.766 36.833 38.487 -1.481 0.000 1.215 330 N HN 1.023 nan 8.380 nan 0.000 0.520 331 N N 0.688 118.941 118.700 -0.744 0.000 2.320 331 N HA 0.234 4.611 4.740 -0.604 0.000 0.237 331 N C -0.562 174.860 175.510 -0.148 0.000 1.129 331 N CA -0.197 52.430 53.050 -0.706 0.000 0.854 331 N CB -0.342 37.782 38.487 -0.604 0.000 1.083 331 N HN 0.558 nan 8.380 nan 0.000 0.504 332 C N 0.752 119.999 119.300 -0.089 0.000 2.364 332 C HA 0.669 4.767 4.460 -0.604 0.000 0.324 332 C C -0.781 174.150 174.990 -0.097 0.000 1.234 332 C CA -0.435 58.553 59.018 -0.050 0.000 1.417 332 C CB 0.346 28.050 27.740 -0.061 0.000 2.101 332 C HN 0.168 nan 8.230 nan 0.000 0.466 333 V N 6.699 126.469 119.914 -0.240 0.000 2.384 333 V HA 0.500 4.258 4.120 -0.604 0.000 0.287 333 V C 0.433 176.481 176.094 -0.077 0.000 1.020 333 V CA -0.191 61.940 62.300 -0.283 0.000 0.850 333 V CB 1.702 33.149 31.823 -0.626 0.000 0.987 333 V HN 1.005 nan 8.190 nan 0.000 0.436 334 S N 6.277 122.000 115.700 0.037 0.000 2.537 334 S HA 0.747 4.854 4.470 -0.604 0.000 0.275 334 S C -0.646 173.998 174.600 0.074 0.000 1.272 334 S CA -0.598 57.632 58.200 0.050 0.000 1.050 334 S CB 1.120 64.359 63.200 0.065 0.000 0.961 334 S HN 0.450 nan 8.310 nan 0.000 0.496 335 I N 2.191 122.788 120.570 0.046 0.000 2.569 335 I HA 0.685 4.492 4.170 -0.604 0.000 0.290 335 I C 0.856 177.000 176.117 0.046 0.000 1.088 335 I CA 0.380 61.709 61.300 0.049 0.000 1.047 335 I CB 0.880 38.893 38.000 0.021 0.000 1.237 335 I HN 1.146 nan 8.210 nan 0.000 0.421 336 G N 5.431 114.272 108.800 0.068 0.000 2.484 336 G HA2 -0.203 3.395 3.960 -0.604 0.000 0.225 336 G HA3 -0.203 3.395 3.960 -0.604 0.000 0.225 336 G C 0.537 175.516 174.900 0.131 0.000 1.250 336 G CA -0.162 44.993 45.100 0.093 0.000 0.926 336 G HN 0.484 nan 8.290 nan 0.000 0.581 337 L N 1.664 122.967 121.223 0.133 0.000 2.275 337 L HA -0.007 3.970 4.340 -0.604 0.000 0.215 337 L C 3.165 180.097 176.870 0.103 0.000 1.119 337 L CA 2.079 57.012 54.840 0.154 0.000 0.790 337 L CB -0.493 41.636 42.059 0.116 0.000 0.919 337 L HN 0.772 nan 8.230 nan 0.000 0.443 338 S N -2.180 113.561 115.700 0.068 0.000 2.474 338 S HA -0.137 3.970 4.470 -0.604 0.000 0.235 338 S C 2.019 176.666 174.600 0.078 0.000 0.997 338 S CA 1.157 59.386 58.200 0.048 0.000 0.949 338 S CB 0.030 63.247 63.200 0.028 0.000 0.766 338 S HN 0.377 nan 8.310 nan 0.000 0.517 339 S N 0.051 115.803 115.700 0.086 0.000 2.460 339 S HA 0.293 4.400 4.470 -0.604 0.000 0.226 339 S C 0.716 175.328 174.600 0.020 0.000 1.057 339 S CA 0.492 58.725 58.200 0.054 0.000 0.948 339 S CB -0.271 62.946 63.200 0.028 0.000 0.822 339 S HN 1.013 nan 8.310 nan 0.000 0.512 340 C N -0.941 118.398 119.300 0.065 0.000 3.275 340 C HA 0.814 4.911 4.460 -0.604 0.000 0.340 340 C C -1.567 173.608 174.990 0.309 0.000 1.366 340 C CA -1.573 57.437 59.018 -0.013 0.000 1.227 340 C CB 0.403 27.768 27.740 -0.626 0.000 1.512 340 C HN 0.399 nan 8.230 nan 0.000 0.461 341 F N 1.115 121.211 119.950 0.244 0.000 2.596 341 F HA 0.796 4.961 4.527 -0.603 0.000 0.311 341 F C -1.672 174.451 175.800 0.539 0.000 1.116 341 F CA -0.805 57.413 58.000 0.362 0.000 0.957 341 F CB 1.618 40.752 39.000 0.222 0.000 1.250 341 F HN 0.931 nan 8.300 nan 0.000 0.444 342 L N 5.715 126.646 121.223 -0.486 0.000 2.408 342 L HA 0.461 4.439 4.340 -0.604 0.000 0.268 342 L C -0.672 175.561 176.870 -1.062 0.000 0.986 342 L CA -0.435 54.155 54.840 -0.417 0.000 0.820 342 L CB 1.867 43.922 42.059 -0.006 0.000 1.303 342 L HN 0.741 nan 8.230 nan 0.000 0.411 343 E N 5.248 125.116 120.200 -0.553 0.000 2.467 343 E HA 0.042 4.029 4.350 -0.604 0.000 0.264 343 E C -2.045 174.565 176.600 0.016 0.000 1.020 343 E CA -1.040 55.243 56.400 -0.195 0.000 0.945 343 E CB 0.149 30.082 29.700 0.388 0.000 0.942 343 E HN 0.503 nan 8.360 nan 0.000 0.449 344 P HA -0.012 nan 4.420 nan 0.000 0.258 344 P C 0.648 178.165 177.300 0.362 0.000 1.559 344 P CA -0.071 63.145 63.100 0.193 0.000 0.855 344 P CB 0.005 31.747 31.700 0.070 0.000 1.594 345 L N 0.377 121.757 121.223 0.261 0.000 2.201 345 L HA -0.036 3.942 4.340 -0.604 0.000 0.212 345 L C 1.343 178.126 176.870 -0.145 0.000 1.105 345 L CA 1.969 56.678 54.840 -0.219 0.000 0.775 345 L CB -0.402 41.389 42.059 -0.447 0.000 0.913 345 L HN -0.083 nan 8.230 nan 0.000 0.440 346 E N -1.103 119.105 120.200 0.013 0.000 2.968 346 E HA 0.225 4.213 4.350 -0.604 0.000 0.202 346 E C -0.008 176.701 176.600 0.182 0.000 0.979 346 E CA 0.177 56.679 56.400 0.171 0.000 1.192 346 E CB 0.409 30.305 29.700 0.326 0.000 1.059 346 E HN 0.206 nan 8.360 nan 0.000 0.470 347 S N 0.497 116.252 115.700 0.092 0.000 3.628 347 S HA -0.154 3.953 4.470 -0.604 0.000 0.373 347 S C 1.062 175.674 174.600 0.019 0.000 0.968 347 S CA 1.205 59.443 58.200 0.063 0.000 1.215 347 S CB -1.679 61.600 63.200 0.133 0.000 0.912 347 S HN 0.517 nan 8.310 nan 0.000 0.495 348 T N -3.260 111.219 114.554 -0.125 0.000 3.054 348 T HA 0.360 4.347 4.350 -0.604 0.000 0.255 348 T C 1.869 176.128 174.700 -0.735 0.000 1.035 348 T CA 0.565 62.422 62.100 -0.405 0.000 0.941 348 T CB 0.395 68.924 68.868 -0.566 0.000 1.026 348 T HN 0.532 nan 8.240 nan 0.000 0.533 349 G N 2.299 110.871 108.800 -0.380 0.000 2.414 349 G HA2 -0.027 3.571 3.960 -0.604 0.000 0.215 349 G HA3 -0.027 3.571 3.960 -0.604 0.000 0.215 349 G C 1.358 176.173 174.900 -0.140 0.000 1.188 349 G CA 0.651 45.613 45.100 -0.229 0.000 0.783 349 G HN 0.538 nan 8.290 nan 0.000 0.537 350 I N -0.696 119.821 120.570 -0.089 0.000 2.353 350 I HA -0.078 3.730 4.170 -0.604 0.000 0.248 350 I C 2.411 178.314 176.117 -0.357 0.000 1.119 350 I CA 0.702 61.958 61.300 -0.074 0.000 1.417 350 I CB -0.255 37.804 38.000 0.099 0.000 1.078 350 I HN 0.214 nan 8.210 nan 0.000 0.421 351 Y N 1.836 121.818 120.300 -0.530 0.000 2.102 351 Y HA -0.347 3.839 4.550 -0.607 0.000 0.280 351 Y C 2.192 177.679 175.900 -0.688 0.000 1.178 351 Y CA 1.703 59.238 58.100 -0.942 0.000 1.146 351 Y CB -0.562 37.643 38.460 -0.424 0.000 0.968 351 Y HN 0.026 nan 8.280 nan 0.000 0.504 352 F N -0.158 119.523 119.950 -0.449 0.000 2.216 352 F HA -0.207 3.956 4.527 -0.606 0.000 0.300 352 F C 2.301 177.880 175.800 -0.369 0.000 1.085 352 F CA 0.970 58.741 58.000 -0.381 0.000 1.326 352 F CB -1.159 37.793 39.000 -0.079 0.000 1.027 352 F HN 0.129 nan 8.300 nan 0.000 0.497 353 I N -0.748 119.712 120.570 -0.184 0.000 2.133 353 I HA -0.325 3.482 4.170 -0.604 0.000 0.238 353 I C 2.541 178.506 176.117 -0.253 0.000 1.074 353 I CA 1.596 62.795 61.300 -0.168 0.000 1.342 353 I CB -0.843 37.068 38.000 -0.148 0.000 1.053 353 I HN 0.157 nan 8.210 nan 0.000 0.404 354 Y N 0.797 120.926 120.300 -0.284 0.000 2.373 354 Y HA 0.223 4.409 4.550 -0.607 0.000 0.293 354 Y C 2.416 178.123 175.900 -0.322 0.000 1.129 354 Y CA 0.334 58.221 58.100 -0.354 0.000 1.226 354 Y CB -1.300 36.947 38.460 -0.355 0.000 1.000 354 Y HN 0.014 nan 8.280 nan 0.000 0.549 355 A N 1.498 124.042 122.820 -0.460 0.000 1.930 355 A HA 0.009 3.966 4.320 -0.604 0.000 0.217 355 A C 2.489 180.067 177.584 -0.010 0.000 1.175 355 A CA 1.825 53.766 52.037 -0.160 0.000 0.627 355 A CB -1.281 17.454 19.000 -0.441 0.000 0.815 355 A HN 0.610 nan 8.150 nan 0.000 0.443 356 A N -0.311 122.471 122.820 -0.062 0.000 1.930 356 A HA 0.022 3.980 4.320 -0.604 0.000 0.217 356 A C 2.155 179.829 177.584 0.149 0.000 1.175 356 A CA 1.361 53.438 52.037 0.067 0.000 0.627 356 A CB -0.538 18.511 19.000 0.082 0.000 0.815 356 A HN 0.459 nan 8.150 nan 0.000 0.443 357 L N -2.121 119.068 121.223 -0.056 0.000 2.046 357 L HA -0.194 3.784 4.340 -0.604 0.000 0.208 357 L C 2.571 179.278 176.870 -0.271 0.000 1.077 357 L CA 1.829 56.539 54.840 -0.215 0.000 0.747 357 L CB -0.697 41.050 42.059 -0.520 0.000 0.896 357 L HN 0.597 nan 8.230 nan 0.000 0.432 358 Y N 0.782 120.809 120.300 -0.456 0.000 2.114 358 Y HA -0.335 3.852 4.550 -0.605 0.000 0.282 358 Y C 2.778 178.697 175.900 0.031 0.000 1.165 358 Y CA 1.739 59.728 58.100 -0.187 0.000 1.148 358 Y CB -0.080 38.347 38.460 -0.055 0.000 0.972 358 Y HN 0.178 nan 8.280 nan 0.000 0.504 359 Q N -0.263 119.657 119.800 0.200 0.000 2.119 359 Q HA -0.142 3.835 4.340 -0.604 0.000 0.201 359 Q C 2.336 178.674 176.000 0.562 0.000 0.972 359 Q CA 1.313 57.294 55.803 0.296 0.000 0.847 359 Q CB -0.767 28.081 28.738 0.184 0.000 0.903 359 Q HN 0.546 nan 8.270 nan 0.000 0.433 360 L N 0.242 121.742 121.223 0.462 0.000 2.012 360 L HA -0.133 3.844 4.340 -0.604 0.000 0.210 360 L C 2.150 179.169 176.870 0.249 0.000 1.073 360 L CA 1.475 56.416 54.840 0.167 0.000 0.748 360 L CB -0.708 41.312 42.059 -0.065 0.000 0.891 360 L HN -0.051 nan 8.230 nan 0.000 0.431 361 V N -0.202 119.828 119.914 0.193 0.000 2.427 361 V HA -0.215 3.543 4.120 -0.604 0.000 0.248 361 V C 2.602 178.734 176.094 0.063 0.000 1.051 361 V CA 1.473 63.855 62.300 0.136 0.000 1.048 361 V CB -0.796 31.070 31.823 0.072 0.000 0.666 361 V HN 0.403 nan 8.190 nan 0.000 0.456 362 K N -0.271 120.100 120.400 -0.048 0.000 2.280 362 K HA -0.104 3.854 4.320 -0.604 0.000 0.202 362 K C 1.032 177.498 176.600 -0.224 0.000 1.047 362 K CA 1.190 57.360 56.287 -0.195 0.000 0.942 362 K CB -0.312 31.974 32.500 -0.357 0.000 0.739 362 K HN 0.626 nan 8.250 nan 0.000 0.457 363 H N -1.661 117.525 119.070 0.193 0.000 2.510 363 H HA 0.174 4.368 4.556 -0.605 0.000 0.266 363 H C -0.803 174.700 175.328 0.292 0.000 1.146 363 H CA -0.626 55.579 56.048 0.261 0.000 0.993 363 H CB -0.234 29.775 29.762 0.411 0.000 1.727 363 H HN -0.076 nan 8.280 nan 0.000 0.590 364 F N 4.381 124.411 119.950 0.133 0.000 2.538 364 F HA 0.178 4.342 4.527 -0.605 0.000 0.371 364 F C -1.875 173.978 175.800 0.087 0.000 1.087 364 F CA -2.206 55.834 58.000 0.066 0.000 1.250 364 F CB 0.695 39.691 39.000 -0.006 0.000 1.110 364 F HN 0.118 nan 8.300 nan 0.000 0.570 365 P HA 0.246 nan 4.420 nan 0.000 0.280 365 P C -1.549 175.507 177.300 -0.406 0.000 1.272 365 P CA -0.489 62.410 63.100 -0.334 0.000 0.819 365 P CB 1.467 32.913 31.700 -0.423 0.000 1.122 366 D N -2.207 117.996 120.400 -0.328 0.000 2.564 366 D HA 0.175 4.452 4.640 -0.604 0.000 0.273 366 D C 1.066 177.081 176.300 -0.474 0.000 1.192 366 D CA -0.410 53.422 54.000 -0.279 0.000 1.080 366 D CB -0.721 40.007 40.800 -0.119 0.000 1.160 366 D HN 0.340 nan 8.370 nan 0.000 0.607 367 T N -3.451 110.952 114.554 -0.252 0.000 3.072 367 T HA -0.112 3.876 4.350 -0.604 0.000 0.266 367 T C 1.633 176.315 174.700 -0.031 0.000 1.127 367 T CA 1.007 63.014 62.100 -0.155 0.000 1.107 367 T CB -0.739 68.128 68.868 -0.001 0.000 0.910 367 T HN 0.422 nan 8.240 nan 0.000 0.513 368 S N 0.876 116.528 115.700 -0.081 0.000 2.489 368 S HA 0.075 4.183 4.470 -0.604 0.000 0.228 368 S C 0.616 175.304 174.600 0.147 0.000 0.995 368 S CA -0.429 57.787 58.200 0.027 0.000 0.934 368 S CB -1.170 62.028 63.200 -0.004 0.000 0.771 368 S HN 0.469 nan 8.310 nan 0.000 0.522 369 F N 1.868 121.864 119.950 0.076 0.000 2.797 369 F HA -0.123 4.042 4.527 -0.604 0.000 0.273 369 F C 0.223 176.047 175.800 0.040 0.000 1.020 369 F CA 0.462 58.535 58.000 0.121 0.000 0.961 369 F CB -2.121 37.045 39.000 0.277 0.000 1.020 369 F HN 0.299 nan 8.300 nan 0.000 0.840 370 D N 3.339 123.780 120.400 0.068 0.000 2.451 370 D HA 0.046 4.324 4.640 -0.604 0.000 0.254 370 D C -0.940 175.343 176.300 -0.029 0.000 1.204 370 D CA -1.659 52.355 54.000 0.023 0.000 0.896 370 D CB 1.000 41.798 40.800 -0.004 0.000 1.136 370 D HN 0.095 nan 8.370 nan 0.000 0.499 371 P HA -0.105 nan 4.420 nan 0.000 0.225 371 P C 1.040 178.263 177.300 -0.128 0.000 1.148 371 P CA 0.729 63.764 63.100 -0.107 0.000 0.779 371 P CB 0.289 31.958 31.700 -0.051 0.000 0.780 372 R N -0.452 120.006 120.500 -0.069 0.000 2.120 372 R HA -0.006 3.971 4.340 -0.604 0.000 0.234 372 R C 2.480 178.753 176.300 -0.045 0.000 1.123 372 R CA 0.941 57.016 56.100 -0.043 0.000 0.975 372 R CB -0.745 29.551 30.300 -0.006 0.000 0.866 372 R HN 0.267 nan 8.270 nan 0.000 0.446 373 L N 0.222 121.398 121.223 -0.079 0.000 2.044 373 L HA -0.124 3.854 4.340 -0.604 0.000 0.205 373 L C 2.559 179.279 176.870 -0.250 0.000 1.075 373 L CA 1.458 56.278 54.840 -0.034 0.000 0.747 373 L CB -0.546 41.521 42.059 0.013 0.000 0.903 373 L HN 0.259 nan 8.230 nan 0.000 0.435 374 S N -1.059 114.203 115.700 -0.730 0.000 2.383 374 S HA -0.156 3.951 4.470 -0.604 0.000 0.227 374 S C 1.523 175.900 174.600 -0.372 0.000 1.026 374 S CA 1.021 58.550 58.200 -1.118 0.000 0.981 374 S CB -0.412 61.708 63.200 -1.800 0.000 0.818 374 S HN 0.322 nan 8.310 nan 0.000 0.472 375 D N 2.669 122.920 120.400 -0.249 0.000 2.104 375 D HA 0.008 4.285 4.640 -0.604 0.000 0.194 375 D C 2.299 178.559 176.300 -0.067 0.000 0.994 375 D CA 1.612 55.543 54.000 -0.115 0.000 0.830 375 D CB -0.745 40.008 40.800 -0.079 0.000 0.959 375 D HN 0.522 nan 8.370 nan 0.000 0.452 376 A N 0.291 123.081 122.820 -0.050 0.000 1.902 376 A HA -0.164 3.793 4.320 -0.604 0.000 0.217 376 A C 2.156 179.605 177.584 -0.224 0.000 1.181 376 A CA 1.167 53.187 52.037 -0.029 0.000 0.623 376 A CB -1.048 18.044 19.000 0.153 0.000 0.818 376 A HN 0.279 nan 8.150 nan 0.000 0.443 377 F N 1.559 121.180 119.950 -0.549 0.000 2.095 377 F HA -0.236 3.928 4.527 -0.605 0.000 0.298 377 F C 2.022 177.738 175.800 -0.140 0.000 1.104 377 F CA 2.175 59.866 58.000 -0.515 0.000 1.232 377 F CB -0.310 38.667 39.000 -0.038 0.000 0.987 377 F HN 0.203 nan 8.300 nan 0.000 0.475 378 N N 0.918 119.633 118.700 0.025 0.000 2.104 378 N HA -0.185 4.193 4.740 -0.604 0.000 0.190 378 N C 2.001 177.445 175.510 -0.110 0.000 1.024 378 N CA 1.562 54.592 53.050 -0.034 0.000 0.853 378 N CB -0.899 37.613 38.487 0.043 0.000 1.008 378 N HN 0.469 nan 8.380 nan 0.000 0.424 379 A N 1.454 124.228 122.820 -0.077 0.000 1.933 379 A HA -0.123 3.835 4.320 -0.604 0.000 0.218 379 A C 2.047 179.626 177.584 -0.007 0.000 1.175 379 A CA 1.204 53.223 52.037 -0.031 0.000 0.628 379 A CB -0.252 18.745 19.000 -0.005 0.000 0.814 379 A HN 0.142 nan 8.150 nan 0.000 0.444 380 E N 0.093 120.263 120.200 -0.051 0.000 2.077 380 E HA -0.142 3.845 4.350 -0.604 0.000 0.193 380 E C 2.016 178.691 176.600 0.126 0.000 0.989 380 E CA 0.900 57.363 56.400 0.104 0.000 0.800 380 E CB -0.414 29.324 29.700 0.062 0.000 0.746 380 E HN 0.560 nan 8.360 nan 0.000 0.452 381 I N 0.798 121.271 120.570 -0.162 0.000 2.226 381 I HA -0.180 3.627 4.170 -0.604 0.000 0.245 381 I C 2.509 178.569 176.117 -0.094 0.000 1.100 381 I CA 0.714 61.903 61.300 -0.185 0.000 1.374 381 I CB -1.234 36.539 38.000 -0.378 0.000 1.057 381 I HN -0.073 nan 8.210 nan 0.000 0.413 382 V N 1.107 120.982 119.914 -0.064 0.000 2.343 382 V HA -0.292 3.466 4.120 -0.604 0.000 0.247 382 V C 2.672 178.778 176.094 0.020 0.000 1.051 382 V CA 2.085 64.372 62.300 -0.021 0.000 1.036 382 V CB -1.010 30.804 31.823 -0.015 0.000 0.654 382 V HN 0.522 nan 8.190 nan 0.000 0.451 383 H N -0.010 119.038 119.070 -0.038 0.000 2.319 383 H HA -0.224 3.969 4.556 -0.605 0.000 0.299 383 H C 2.304 177.565 175.328 -0.112 0.000 1.092 383 H CA 2.570 58.587 56.048 -0.051 0.000 1.302 383 H CB -0.153 29.578 29.762 -0.052 0.000 1.373 383 H HN 0.416 nan 8.280 nan 0.000 0.497 384 M N -0.330 119.105 119.600 -0.276 0.000 2.065 384 M HA -0.199 3.918 4.480 -0.604 0.000 0.259 384 M C 2.318 178.441 176.300 -0.295 0.000 1.069 384 M CA 2.126 57.163 55.300 -0.439 0.000 1.110 384 M CB -0.483 31.982 32.600 -0.226 0.000 1.328 384 M HN 0.259 nan 8.290 nan 0.000 0.405 385 F N 1.349 121.064 119.950 -0.392 0.000 2.113 385 F HA -0.232 3.932 4.527 -0.604 0.000 0.297 385 F C 1.706 177.396 175.800 -0.184 0.000 1.103 385 F CA 2.153 59.897 58.000 -0.427 0.000 1.248 385 F CB -0.428 38.271 39.000 -0.501 0.000 0.999 385 F HN 0.249 nan 8.300 nan 0.000 0.475 386 D N -0.021 120.322 120.400 -0.095 0.000 2.144 386 D HA -0.168 4.110 4.640 -0.604 0.000 0.200 386 D C 1.818 178.052 176.300 -0.110 0.000 0.978 386 D CA 1.474 55.411 54.000 -0.106 0.000 0.833 386 D CB -0.612 40.181 40.800 -0.012 0.000 0.961 386 D HN 0.385 nan 8.370 nan 0.000 0.470 387 D N -0.510 119.816 120.400 -0.124 0.000 2.123 387 D HA -0.130 4.148 4.640 -0.604 0.000 0.196 387 D C 1.772 178.219 176.300 0.246 0.000 0.992 387 D CA 0.939 54.952 54.000 0.022 0.000 0.833 387 D CB -0.115 40.570 40.800 -0.192 0.000 0.954 387 D HN 0.136 nan 8.370 nan 0.000 0.455 388 C N 0.093 119.517 119.300 0.207 0.000 2.457 388 C HA 0.075 4.172 4.460 -0.604 0.000 0.278 388 C C 2.591 177.634 174.990 0.089 0.000 1.309 388 C CA 0.324 59.589 59.018 0.412 0.000 1.735 388 C CB -0.976 27.035 27.740 0.452 0.000 1.992 388 C HN 0.385 nan 8.230 nan 0.000 0.493 389 R N 1.201 121.577 120.500 -0.207 0.000 2.073 389 R HA -0.154 3.823 4.340 -0.604 0.000 0.234 389 R C 1.527 177.820 176.300 -0.012 0.000 1.134 389 R CA 2.111 58.071 56.100 -0.233 0.000 0.952 389 R CB -0.481 29.571 30.300 -0.413 0.000 0.850 389 R HN 0.433 nan 8.270 nan 0.000 0.433 390 D N -0.150 120.278 120.400 0.047 0.000 2.144 390 D HA -0.158 4.120 4.640 -0.604 0.000 0.199 390 D C 1.556 177.923 176.300 0.112 0.000 0.984 390 D CA 0.958 55.053 54.000 0.160 0.000 0.834 390 D CB -0.346 40.576 40.800 0.204 0.000 0.955 390 D HN 0.192 nan 8.370 nan 0.000 0.465 391 F N 1.206 121.056 119.950 -0.166 0.000 2.102 391 F HA -0.201 3.967 4.527 -0.599 0.000 0.298 391 F C 2.238 177.832 175.800 -0.344 0.000 1.105 391 F CA 0.981 58.680 58.000 -0.502 0.000 1.239 391 F CB -0.308 37.869 39.000 -1.372 0.000 0.991 391 F HN -0.218 nan 8.300 nan 0.000 0.474 392 V N 0.491 120.289 119.914 -0.193 0.000 2.287 392 V HA -0.365 3.392 4.120 -0.604 0.000 0.248 392 V C 2.439 178.470 176.094 -0.105 0.000 1.053 392 V CA 2.373 64.489 62.300 -0.307 0.000 1.027 392 V CB -0.866 30.885 31.823 -0.119 0.000 0.646 392 V HN 0.473 nan 8.190 nan 0.000 0.447 393 Q N -0.234 119.606 119.800 0.066 0.000 2.170 393 Q HA -0.200 3.777 4.340 -0.604 0.000 0.203 393 Q C 2.176 178.115 176.000 -0.103 0.000 0.976 393 Q CA 1.718 57.655 55.803 0.224 0.000 0.858 393 Q CB -0.242 28.711 28.738 0.359 0.000 0.907 393 Q HN 0.656 nan 8.270 nan 0.000 0.433 394 A N -0.181 122.401 122.820 -0.396 0.000 2.125 394 A HA -0.185 3.772 4.320 -0.604 0.000 0.219 394 A C 1.238 178.366 177.584 -0.760 0.000 1.156 394 A CA 1.411 52.843 52.037 -1.008 0.000 0.671 394 A CB -0.603 18.122 19.000 -0.458 0.000 0.794 394 A HN 0.477 nan 8.150 nan 0.000 0.459 395 H N -2.630 116.016 119.070 -0.707 0.000 2.462 395 H HA -0.002 4.191 4.556 -0.605 0.000 0.292 395 H C 1.410 176.564 175.328 -0.291 0.000 1.049 395 H CA 1.623 57.270 56.048 -0.668 0.000 1.334 395 H CB -0.216 28.984 29.762 -0.936 0.000 1.404 395 H HN 0.632 nan 8.280 nan 0.000 0.544 396 Y N -0.504 119.824 120.300 0.047 0.000 2.301 396 Y HA -0.031 4.156 4.550 -0.604 0.000 0.295 396 Y C 1.796 177.760 175.900 0.107 0.000 1.119 396 Y CA 0.596 58.828 58.100 0.221 0.000 1.162 396 Y CB -0.381 38.186 38.460 0.179 0.000 1.046 396 Y HN 0.236 nan 8.280 nan 0.000 0.538 397 F N -1.082 119.001 119.950 0.221 0.000 2.710 397 F HA 0.143 4.307 4.527 -0.605 0.000 0.298 397 F C 1.730 177.531 175.800 0.001 0.000 1.137 397 F CA 0.870 58.917 58.000 0.078 0.000 1.444 397 F CB -1.532 37.492 39.000 0.040 0.000 1.111 397 F HN -0.065 nan 8.300 nan 0.000 0.580 398 T N -3.628 110.868 114.554 -0.096 0.000 3.060 398 T HA 0.081 4.069 4.350 -0.604 0.000 0.249 398 T C 0.959 175.615 174.700 -0.073 0.000 1.079 398 T CA 0.375 62.413 62.100 -0.103 0.000 1.013 398 T CB -0.860 67.820 68.868 -0.313 0.000 0.975 398 T HN 0.240 nan 8.240 nan 0.000 0.518 399 T N 1.377 115.930 114.554 -0.001 0.000 2.903 399 T HA 0.182 4.169 4.350 -0.604 0.000 0.314 399 T C 0.975 175.652 174.700 -0.039 0.000 1.078 399 T CA -0.129 61.968 62.100 -0.005 0.000 1.114 399 T CB 0.515 69.414 68.868 0.051 0.000 0.987 399 T HN 0.232 nan 8.240 nan 0.000 0.548 400 S N 2.869 118.520 115.700 -0.081 0.000 2.540 400 S HA 0.212 4.319 4.470 -0.604 0.000 0.218 400 S C 0.737 175.281 174.600 -0.094 0.000 0.977 400 S CA -0.289 57.868 58.200 -0.073 0.000 0.918 400 S CB 0.088 63.248 63.200 -0.068 0.000 0.806 400 S HN 0.559 nan 8.310 nan 0.000 0.496 401 R N 2.419 122.815 120.500 -0.174 0.000 2.537 401 R HA 0.087 4.064 4.340 -0.604 0.000 0.280 401 R C -0.109 176.173 176.300 -0.029 0.000 1.058 401 R CA 0.507 56.469 56.100 -0.230 0.000 1.057 401 R CB 0.200 30.081 30.300 -0.699 0.000 0.973 401 R HN 0.271 nan 8.270 nan 0.000 0.438 402 D N -0.134 120.276 120.400 0.017 0.000 2.562 402 D HA -0.073 4.204 4.640 -0.604 0.000 0.246 402 D C 0.248 176.623 176.300 0.124 0.000 1.347 402 D CA -0.180 53.878 54.000 0.096 0.000 0.800 402 D CB 0.111 40.954 40.800 0.073 0.000 1.111 402 D HN 0.546 nan 8.370 nan 0.000 0.508 403 D N 0.625 121.099 120.400 0.123 0.000 2.347 403 D HA -0.062 4.215 4.640 -0.604 0.000 0.213 403 D C 0.506 176.918 176.300 0.187 0.000 0.985 403 D CA 0.611 54.686 54.000 0.124 0.000 0.879 403 D CB 0.016 40.861 40.800 0.076 0.000 0.919 403 D HN 0.294 nan 8.370 nan 0.000 0.526 404 T N -3.855 110.870 114.554 0.284 0.000 2.906 404 T HA 0.401 4.388 4.350 -0.604 0.000 0.295 404 T C -2.387 172.445 174.700 0.219 0.000 1.075 404 T CA -1.732 60.526 62.100 0.263 0.000 1.005 404 T CB 2.523 71.579 68.868 0.313 0.000 1.136 404 T HN -0.424 nan 8.240 nan 0.000 0.498 405 P HA -0.073 nan 4.420 nan 0.000 0.216 405 P C 1.199 178.479 177.300 -0.034 0.000 1.154 405 P CA 0.863 64.109 63.100 0.242 0.000 0.865 405 P CB -0.130 31.839 31.700 0.448 0.000 0.789 406 F N -1.304 118.364 119.950 -0.471 0.000 2.102 406 F HA -0.155 4.009 4.527 -0.605 0.000 0.298 406 F C 1.914 177.281 175.800 -0.722 0.000 1.105 406 F CA 1.443 58.751 58.000 -1.153 0.000 1.239 406 F CB -0.971 37.473 39.000 -0.926 0.000 0.991 406 F HN -0.119 nan 8.300 nan 0.000 0.474 407 W N 0.394 121.590 121.300 -0.173 0.000 2.388 407 W HA -0.070 4.227 4.660 -0.605 0.000 0.294 407 W C 2.317 178.715 176.519 -0.202 0.000 1.212 407 W CA 0.785 58.009 57.345 -0.202 0.000 1.271 407 W CB -0.579 28.865 29.460 -0.026 0.000 1.126 407 W HN 0.006 nan 8.180 nan 0.000 0.535 408 L N 0.014 121.282 121.223 0.075 0.000 2.046 408 L HA -0.225 3.753 4.340 -0.604 0.000 0.208 408 L C 2.677 179.547 176.870 0.000 0.000 1.077 408 L CA 1.317 56.195 54.840 0.063 0.000 0.747 408 L CB -1.150 41.008 42.059 0.165 0.000 0.896 408 L HN 0.019 nan 8.230 nan 0.000 0.432 409 A N 0.117 122.878 122.820 -0.098 0.000 1.908 409 A HA -0.227 3.730 4.320 -0.604 0.000 0.218 409 A C 2.064 179.555 177.584 -0.156 0.000 1.181 409 A CA 1.894 53.877 52.037 -0.091 0.000 0.627 409 A CB -0.590 18.316 19.000 -0.156 0.000 0.818 409 A HN 0.455 nan 8.150 nan 0.000 0.445 410 N N -0.238 118.277 118.700 -0.308 0.000 2.120 410 N HA -0.135 4.243 4.740 -0.604 0.000 0.188 410 N C 1.832 177.337 175.510 -0.008 0.000 1.024 410 N CA 1.287 54.230 53.050 -0.178 0.000 0.852 410 N CB -0.376 37.991 38.487 -0.201 0.000 1.003 410 N HN 0.510 nan 8.380 nan 0.000 0.424 411 R N -0.279 120.166 120.500 -0.091 0.000 2.115 411 R HA -0.049 3.928 4.340 -0.604 0.000 0.230 411 R C 1.032 177.158 176.300 -0.289 0.000 1.111 411 R CA 1.138 57.102 56.100 -0.226 0.000 0.976 411 R CB -0.161 29.842 30.300 -0.495 0.000 0.870 411 R HN 0.557 nan 8.270 nan 0.000 0.445 412 H N -1.587 117.502 119.070 0.032 0.000 2.926 412 H HA 0.130 4.324 4.556 -0.604 0.000 0.249 412 H C 0.590 175.913 175.328 -0.008 0.000 0.963 412 H CA -0.069 55.985 56.048 0.010 0.000 1.158 412 H CB 0.637 30.408 29.762 0.014 0.000 1.445 412 H HN 0.001 nan 8.280 nan 0.000 0.452 413 D N 0.646 121.102 120.400 0.094 0.000 2.369 413 D HA 0.116 4.393 4.640 -0.604 0.000 0.211 413 D C -0.014 176.286 176.300 -0.000 0.000 1.077 413 D CA 0.148 54.177 54.000 0.049 0.000 0.842 413 D CB 0.577 41.414 40.800 0.063 0.000 0.947 413 D HN 0.259 nan 8.370 nan 0.000 0.509 414 L N 0.763 121.981 121.223 -0.008 0.000 2.395 414 L HA 0.345 4.322 4.340 -0.604 0.000 0.269 414 L C 0.871 177.678 176.870 -0.105 0.000 1.133 414 L CA -0.685 54.136 54.840 -0.030 0.000 0.812 414 L CB 1.137 43.228 42.059 0.053 0.000 1.125 414 L HN -0.219 nan 8.230 nan 0.000 0.452 415 R N 2.299 122.673 120.500 -0.211 0.000 2.254 415 R HA 0.489 4.467 4.340 -0.604 0.000 0.318 415 R C -1.428 174.665 176.300 -0.345 0.000 1.031 415 R CA -0.657 55.240 56.100 -0.339 0.000 0.905 415 R CB 0.742 30.717 30.300 -0.542 0.000 1.050 415 R HN 0.395 nan 8.270 nan 0.000 0.456 416 L N 3.456 124.557 121.223 -0.203 0.000 2.317 416 L HA 0.305 4.283 4.340 -0.604 0.000 0.281 416 L C 0.105 176.985 176.870 0.017 0.000 1.024 416 L CA -0.070 54.723 54.840 -0.079 0.000 0.810 416 L CB 1.870 43.783 42.059 -0.243 0.000 1.240 416 L HN 0.822 nan 8.230 nan 0.000 0.427 417 S N 0.455 116.269 115.700 0.190 0.000 2.584 417 S HA 0.080 4.187 4.470 -0.604 0.000 0.270 417 S C 0.646 175.301 174.600 0.092 0.000 1.346 417 S CA -0.453 57.860 58.200 0.189 0.000 1.018 417 S CB 0.612 63.952 63.200 0.233 0.000 0.899 417 S HN 0.617 nan 8.310 nan 0.000 0.542 418 D N 1.704 122.151 120.400 0.077 0.000 2.144 418 D HA -0.022 4.256 4.640 -0.604 0.000 0.199 418 D C 2.197 178.535 176.300 0.064 0.000 0.984 418 D CA 1.724 55.754 54.000 0.050 0.000 0.834 418 D CB -0.812 40.016 40.800 0.046 0.000 0.955 418 D HN 0.718 nan 8.370 nan 0.000 0.465 419 A N 0.484 123.359 122.820 0.092 0.000 1.902 419 A HA -0.153 3.805 4.320 -0.604 0.000 0.217 419 A C 2.200 179.856 177.584 0.120 0.000 1.181 419 A CA 0.953 53.053 52.037 0.105 0.000 0.623 419 A CB -0.550 18.523 19.000 0.123 0.000 0.818 419 A HN 0.219 nan 8.150 nan 0.000 0.443 420 I N -0.504 120.154 120.570 0.147 0.000 2.406 420 I HA -0.093 3.714 4.170 -0.604 0.000 0.249 420 I C 2.092 178.287 176.117 0.130 0.000 1.122 420 I CA 1.360 62.779 61.300 0.199 0.000 1.431 420 I CB -0.289 37.898 38.000 0.311 0.000 1.087 420 I HN 0.224 nan 8.210 nan 0.000 0.424 421 K N 0.085 120.510 120.400 0.041 0.000 2.063 421 K HA -0.270 3.687 4.320 -0.604 0.000 0.208 421 K C 2.108 178.715 176.600 0.012 0.000 1.048 421 K CA 1.965 58.239 56.287 -0.022 0.000 0.928 421 K CB -0.248 32.222 32.500 -0.049 0.000 0.713 421 K HN 0.440 nan 8.250 nan 0.000 0.442 422 E N 1.221 121.441 120.200 0.033 0.000 2.077 422 E HA -0.203 3.784 4.350 -0.604 0.000 0.193 422 E C 1.665 178.289 176.600 0.041 0.000 0.989 422 E CA 1.326 57.747 56.400 0.035 0.000 0.800 422 E CB 0.198 29.924 29.700 0.044 0.000 0.746 422 E HN 0.177 nan 8.360 nan 0.000 0.452 423 K N -0.052 120.377 120.400 0.048 0.000 2.057 423 K HA -0.108 3.849 4.320 -0.604 0.000 0.207 423 K C 2.141 178.775 176.600 0.056 0.000 1.049 423 K CA 1.309 57.603 56.287 0.012 0.000 0.931 423 K CB 0.004 32.463 32.500 -0.069 0.000 0.714 423 K HN 0.041 nan 8.250 nan 0.000 0.440 424 V N 1.531 121.488 119.914 0.072 0.000 2.343 424 V HA -0.268 3.490 4.120 -0.604 0.000 0.247 424 V C 2.468 178.586 176.094 0.040 0.000 1.051 424 V CA 1.692 64.005 62.300 0.021 0.000 1.036 424 V CB -0.427 31.392 31.823 -0.007 0.000 0.654 424 V HN 0.392 nan 8.190 nan 0.000 0.451 425 Q N -0.140 119.675 119.800 0.026 0.000 2.050 425 Q HA -0.237 3.740 4.340 -0.604 0.000 0.202 425 Q C 2.533 178.554 176.000 0.037 0.000 0.980 425 Q CA 1.842 57.655 55.803 0.017 0.000 0.840 425 Q CB -0.059 28.683 28.738 0.007 0.000 0.898 425 Q HN 0.538 nan 8.270 nan 0.000 0.424 426 R N -0.750 119.785 120.500 0.059 0.000 2.073 426 R HA -0.200 3.777 4.340 -0.604 0.000 0.234 426 R C 2.301 178.668 176.300 0.111 0.000 1.134 426 R CA 1.667 57.812 56.100 0.075 0.000 0.952 426 R CB -0.558 29.790 30.300 0.079 0.000 0.850 426 R HN 0.404 nan 8.270 nan 0.000 0.433 427 Y N 1.897 122.207 120.300 0.016 0.000 2.128 427 Y HA -0.258 3.928 4.550 -0.606 0.000 0.284 427 Y C 1.890 177.768 175.900 -0.035 0.000 1.154 427 Y CA 1.679 59.792 58.100 0.023 0.000 1.149 427 Y CB -0.001 38.474 38.460 0.026 0.000 0.976 427 Y HN -0.118 nan 8.280 nan 0.000 0.505 428 K N -0.203 120.171 120.400 -0.043 0.000 2.148 428 K HA -0.067 3.890 4.320 -0.604 0.000 0.204 428 K C 2.156 178.671 176.600 -0.141 0.000 1.050 428 K CA 0.851 57.051 56.287 -0.143 0.000 0.942 428 K CB -0.273 32.196 32.500 -0.051 0.000 0.724 428 K HN 0.409 nan 8.250 nan 0.000 0.446 429 A N 0.296 123.071 122.820 -0.075 0.000 2.168 429 A HA 0.068 4.025 4.320 -0.604 0.000 0.215 429 A C 1.506 179.057 177.584 -0.055 0.000 1.152 429 A CA 1.256 53.263 52.037 -0.050 0.000 0.716 429 A CB -0.344 18.648 19.000 -0.012 0.000 0.794 429 A HN 0.445 nan 8.150 nan 0.000 0.465 430 G N -1.993 106.751 108.800 -0.094 0.000 2.179 430 G HA2 -0.170 3.428 3.960 -0.604 0.000 0.220 430 G HA3 -0.170 3.428 3.960 -0.604 0.000 0.220 430 G C 0.065 175.045 174.900 0.134 0.000 0.990 430 G CA 0.049 45.110 45.100 -0.065 0.000 0.646 430 G HN 0.384 nan 8.290 nan 0.000 0.517 431 L N 2.732 124.042 121.223 0.146 0.000 2.397 431 L HA 0.392 4.370 4.340 -0.604 0.000 0.271 431 L C -1.233 175.863 176.870 0.378 0.000 1.148 431 L CA -1.963 53.002 54.840 0.208 0.000 0.825 431 L CB 0.767 42.894 42.059 0.112 0.000 1.117 431 L HN -0.008 nan 8.230 nan 0.000 0.456 432 P HA 0.112 nan 4.420 nan 0.000 0.272 432 P C -0.299 177.132 177.300 0.218 0.000 1.223 432 P CA -0.197 63.041 63.100 0.229 0.000 0.784 432 P CB 1.057 32.641 31.700 -0.195 0.000 0.923 433 L N 0.558 121.947 121.223 0.277 0.000 2.977 433 L HA 0.247 4.225 4.340 -0.604 0.000 0.175 433 L C 1.095 178.056 176.870 0.152 0.000 1.360 433 L CA -0.472 54.471 54.840 0.171 0.000 1.392 433 L CB -0.603 41.519 42.059 0.103 0.000 2.342 433 L HN 0.265 nan 8.230 nan 0.000 0.524 434 T N 0.735 115.391 114.554 0.169 0.000 2.853 434 T HA 0.221 4.208 4.350 -0.604 0.000 0.298 434 T C 0.016 174.789 174.700 0.121 0.000 0.978 434 T CA -0.174 62.012 62.100 0.143 0.000 1.152 434 T CB 0.023 68.993 68.868 0.171 0.000 0.914 434 T HN 0.645 nan 8.240 nan 0.000 0.539 435 T N 0.312 114.903 114.554 0.062 0.000 2.932 435 T HA 0.746 4.733 4.350 -0.604 0.000 0.289 435 T C -0.282 174.392 174.700 -0.043 0.000 1.039 435 T CA -0.883 61.220 62.100 0.005 0.000 1.024 435 T CB 2.172 71.014 68.868 -0.043 0.000 1.090 435 T HN 0.462 nan 8.240 nan 0.000 0.496 436 T N -0.382 114.100 114.554 -0.119 0.000 2.903 436 T HA 0.505 4.492 4.350 -0.604 0.000 0.299 436 T C 0.954 175.480 174.700 -0.290 0.000 1.093 436 T CA -0.184 61.724 62.100 -0.320 0.000 1.002 436 T CB 1.492 70.040 68.868 -0.533 0.000 1.127 436 T HN 0.828 nan 8.240 nan 0.000 0.488 437 S N 2.163 117.643 115.700 -0.366 0.000 2.593 437 S HA 0.300 4.407 4.470 -0.604 0.000 0.217 437 S C 0.580 175.140 174.600 -0.066 0.000 0.966 437 S CA -0.465 57.625 58.200 -0.183 0.000 0.914 437 S CB -0.632 62.489 63.200 -0.132 0.000 0.776 437 S HN 0.643 nan 8.310 nan 0.000 0.523 438 F N 3.837 123.732 119.950 -0.091 0.000 2.563 438 F HA 0.159 4.655 4.527 -0.052 0.000 0.363 438 F C 1.145 176.913 175.800 -0.052 0.000 1.123 438 F CA -0.896 57.056 58.000 -0.080 0.000 1.307 438 F CB 0.328 39.264 39.000 -0.106 0.000 1.115 438 F HN 0.229 nan 8.300 nan 0.000 0.592 439 D N 0.779 121.286 120.400 0.179 0.000 2.398 439 D HA 0.013 4.290 4.640 -0.604 0.000 0.247 439 D C 0.449 176.827 176.300 0.130 0.000 1.227 439 D CA -0.487 53.577 54.000 0.105 0.000 0.980 439 D CB 0.437 41.282 40.800 0.075 0.000 1.106 439 D HN 0.350 nan 8.370 nan 0.000 0.493 440 D N -0.290 120.180 120.400 0.116 0.000 2.149 440 D HA -0.148 4.129 4.640 -0.604 0.000 0.198 440 D C 1.961 178.424 176.300 0.272 0.000 0.990 440 D CA 1.275 55.384 54.000 0.181 0.000 0.839 440 D CB -0.363 40.593 40.800 0.261 0.000 0.948 440 D HN 0.339 nan 8.370 nan 0.000 0.460 441 S N -0.049 115.770 115.700 0.198 0.000 2.359 441 S HA -0.141 3.966 4.470 -0.604 0.000 0.224 441 S C 2.129 176.805 174.600 0.127 0.000 1.035 441 S CA 1.570 59.872 58.200 0.170 0.000 1.018 441 S CB -0.418 62.844 63.200 0.103 0.000 0.876 441 S HN 0.329 nan 8.310 nan 0.000 0.448 442 T N 0.760 115.352 114.554 0.063 0.000 2.708 442 T HA -0.122 3.866 4.350 -0.604 0.000 0.266 442 T C 1.563 176.215 174.700 -0.079 0.000 1.037 442 T CA 1.504 63.559 62.100 -0.075 0.000 1.146 442 T CB -0.516 68.235 68.868 -0.194 0.000 0.865 442 T HN 0.489 nan 8.240 nan 0.000 0.435 443 Y N 0.866 121.109 120.300 -0.094 0.000 2.128 443 Y HA -0.232 3.939 4.550 -0.632 0.000 0.284 443 Y C 1.885 177.773 175.900 -0.020 0.000 1.154 443 Y CA 1.302 59.364 58.100 -0.064 0.000 1.149 443 Y CB -0.466 37.898 38.460 -0.159 0.000 0.976 443 Y HN 0.230 nan 8.280 nan 0.000 0.505 444 Y N 0.239 120.645 120.300 0.177 0.000 2.546 444 Y HA 0.022 4.217 4.550 -0.592 0.000 0.287 444 Y C 1.770 177.703 175.900 0.055 0.000 1.158 444 Y CA 0.941 59.096 58.100 0.092 0.000 1.307 444 Y CB -0.195 38.346 38.460 0.136 0.000 1.036 444 Y HN 0.279 nan 8.280 nan 0.000 0.532 445 E N -1.048 119.247 120.200 0.158 0.000 2.474 445 E HA 0.085 4.072 4.350 -0.604 0.000 0.195 445 E C -0.058 176.588 176.600 0.075 0.000 1.039 445 E CA 0.243 56.706 56.400 0.106 0.000 0.881 445 E CB 0.360 30.103 29.700 0.073 0.000 0.970 445 E HN 0.065 nan 8.360 nan 0.000 0.486 446 T N 0.835 115.415 114.554 0.043 0.000 3.331 446 T HA 0.126 4.113 4.350 -0.604 0.000 0.381 446 T C -0.017 174.765 174.700 0.137 0.000 1.656 446 T CA -0.450 61.679 62.100 0.048 0.000 1.453 446 T CB 0.036 68.849 68.868 -0.092 0.000 1.066 446 T HN 0.035 nan 8.240 nan 0.000 0.655 447 F N 2.378 122.325 119.950 -0.005 0.000 2.293 447 F HA -0.020 4.139 4.527 -0.613 0.000 0.300 447 F C 1.571 177.390 175.800 0.032 0.000 1.086 447 F CA 0.962 58.932 58.000 -0.051 0.000 1.375 447 F CB 0.055 38.904 39.000 -0.251 0.000 1.045 447 F HN 0.323 nan 8.300 nan 0.000 0.516 448 D N -1.249 119.190 120.400 0.065 0.000 2.178 448 D HA -0.224 4.054 4.640 -0.604 0.000 0.201 448 D C 1.934 178.258 176.300 0.040 0.000 0.980 448 D CA 1.137 55.161 54.000 0.041 0.000 0.842 448 D CB -0.447 40.442 40.800 0.150 0.000 0.948 448 D HN 0.413 nan 8.370 nan 0.000 0.472 449 Y N 1.373 121.669 120.300 -0.007 0.000 2.153 449 Y HA -0.099 4.152 4.550 -0.498 0.000 0.289 449 Y C 2.321 178.209 175.900 -0.019 0.000 1.127 449 Y CA 1.812 59.942 58.100 0.050 0.000 1.131 449 Y CB -0.111 38.433 38.460 0.141 0.000 0.995 449 Y HN -0.088 nan 8.280 nan 0.000 0.505 450 E N -0.567 119.548 120.200 -0.142 0.000 2.085 450 E HA -0.285 3.702 4.350 -0.604 0.000 0.194 450 E C 2.137 178.665 176.600 -0.120 0.000 0.994 450 E CA 1.439 57.664 56.400 -0.290 0.000 0.801 450 E CB -0.588 28.886 29.700 -0.377 0.000 0.743 450 E HN 0.504 nan 8.360 nan 0.000 0.453 451 F N 1.490 121.106 119.950 -0.558 0.000 2.126 451 F HA -0.169 3.991 4.527 -0.612 0.000 0.299 451 F C 1.840 177.559 175.800 -0.136 0.000 1.096 451 F CA 1.442 59.122 58.000 -0.534 0.000 1.255 451 F CB 0.173 38.600 39.000 -0.955 0.000 0.997 451 F HN -0.087 nan 8.300 nan 0.000 0.479 452 K N -0.264 120.052 120.400 -0.140 0.000 2.379 452 K HA 0.117 4.074 4.320 -0.604 0.000 0.194 452 K C -0.133 176.406 176.600 -0.101 0.000 1.031 452 K CA 0.361 56.546 56.287 -0.169 0.000 1.037 452 K CB -0.175 32.227 32.500 -0.162 0.000 0.824 452 K HN 0.319 nan 8.250 nan 0.000 0.516 453 N N 0.342 118.930 118.700 -0.186 0.000 2.723 453 N HA 0.066 4.444 4.740 -0.604 0.000 0.290 453 N C -0.174 175.357 175.510 0.036 0.000 1.882 453 N CA -0.080 52.889 53.050 -0.134 0.000 0.851 453 N CB 0.323 38.501 38.487 -0.515 0.000 1.234 453 N HN -0.040 nan 8.380 nan 0.000 0.491 454 F N 0.190 120.009 119.950 -0.218 0.000 2.335 454 F HA 0.198 4.360 4.527 -0.608 0.000 0.296 454 F C -0.116 175.306 175.800 -0.630 0.000 1.091 454 F CA 0.323 58.041 58.000 -0.470 0.000 1.399 454 F CB 0.368 38.894 39.000 -0.789 0.000 1.067 454 F HN 0.112 nan 8.300 nan 0.000 0.520 455 W N 2.123 123.343 121.300 -0.132 0.000 2.361 455 W HA 0.544 4.845 4.660 -0.598 0.000 0.314 455 W C -0.807 175.687 176.519 -0.041 0.000 1.041 455 W CA -0.738 56.369 57.345 -0.397 0.000 1.241 455 W CB 0.799 29.808 29.460 -0.752 0.000 1.279 455 W HN -0.321 nan 8.180 nan 0.000 0.436 456 L N 1.601 122.916 121.223 0.153 0.000 2.440 456 L HA 0.329 4.307 4.340 -0.604 0.000 0.262 456 L C 1.698 178.777 176.870 0.348 0.000 1.072 456 L CA -0.742 54.222 54.840 0.206 0.000 0.798 456 L CB 0.680 42.752 42.059 0.021 0.000 1.307 456 L HN 0.517 nan 8.230 nan 0.000 0.475 457 N N 0.693 119.576 118.700 0.306 0.000 2.060 457 N HA -0.184 4.194 4.740 -0.604 0.000 0.195 457 N C 1.587 177.336 175.510 0.398 0.000 1.028 457 N CA 2.049 55.330 53.050 0.386 0.000 0.861 457 N CB -0.165 38.480 38.487 0.263 0.000 1.029 457 N HN 0.775 nan 8.380 nan 0.000 0.428 458 G N -0.827 108.125 108.800 0.252 0.000 2.422 458 G HA2 -0.273 3.325 3.960 -0.604 0.000 0.218 458 G HA3 -0.273 3.325 3.960 -0.604 0.000 0.218 458 G C 1.415 176.498 174.900 0.306 0.000 1.146 458 G CA 1.053 46.321 45.100 0.281 0.000 0.769 458 G HN 0.471 nan 8.290 nan 0.000 0.547 459 N N -0.353 118.493 118.700 0.243 0.000 2.058 459 N HA -0.108 4.270 4.740 -0.604 0.000 0.191 459 N C 1.933 177.385 175.510 -0.097 0.000 1.037 459 N CA 1.355 54.512 53.050 0.179 0.000 0.848 459 N CB -0.352 38.217 38.487 0.137 0.000 1.021 459 N HN 0.384 nan 8.380 nan 0.000 0.422 460 Y N -0.164 120.133 120.300 -0.006 0.000 2.128 460 Y HA -0.227 3.959 4.550 -0.608 0.000 0.284 460 Y C 1.993 177.495 175.900 -0.663 0.000 1.154 460 Y CA 1.326 59.118 58.100 -0.513 0.000 1.149 460 Y CB -0.648 37.591 38.460 -0.369 0.000 0.976 460 Y HN 0.143 nan 8.280 nan 0.000 0.505 461 Y N -1.480 118.786 120.300 -0.056 0.000 2.181 461 Y HA -0.286 3.901 4.550 -0.604 0.000 0.288 461 Y C 2.689 178.495 175.900 -0.156 0.000 1.146 461 Y CA 1.321 59.434 58.100 0.022 0.000 1.164 461 Y CB -0.810 37.763 38.460 0.189 0.000 0.982 461 Y HN 0.148 nan 8.280 nan 0.000 0.515 462 C N -0.486 118.803 119.300 -0.019 0.000 2.413 462 C HA -0.212 3.885 4.460 -0.604 0.000 0.276 462 C C 2.615 177.350 174.990 -0.426 0.000 1.248 462 C CA 0.700 59.642 59.018 -0.126 0.000 1.742 462 C CB -1.198 26.538 27.740 -0.007 0.000 2.017 462 C HN 0.459 nan 8.230 nan 0.000 0.481 463 I N -0.035 120.114 120.570 -0.702 0.000 2.193 463 I HA -0.059 3.748 4.170 -0.604 0.000 0.240 463 I C 2.326 177.922 176.117 -0.869 0.000 1.084 463 I CA 1.770 62.460 61.300 -1.016 0.000 1.365 463 I CB -1.693 35.368 38.000 -1.566 0.000 1.064 463 I HN 0.167 nan 8.210 nan 0.000 0.410 464 F N 1.649 121.130 119.950 -0.781 0.000 2.102 464 F HA -0.086 4.079 4.527 -0.602 0.000 0.298 464 F C 2.728 178.219 175.800 -0.514 0.000 1.105 464 F CA 0.944 58.518 58.000 -0.710 0.000 1.239 464 F CB -1.660 36.739 39.000 -1.003 0.000 0.991 464 F HN 0.037 nan 8.300 nan 0.000 0.474 465 A N 0.376 123.073 122.820 -0.205 0.000 1.902 465 A HA -0.067 3.891 4.320 -0.604 0.000 0.217 465 A C 2.622 179.966 177.584 -0.401 0.000 1.181 465 A CA 1.856 53.805 52.037 -0.147 0.000 0.623 465 A CB -1.578 17.395 19.000 -0.046 0.000 0.818 465 A HN 0.404 nan 8.150 nan 0.000 0.443 466 G N -0.267 108.037 108.800 -0.827 0.000 2.442 466 G HA2 -0.150 3.447 3.960 -0.604 0.000 0.219 466 G HA3 -0.150 3.447 3.960 -0.604 0.000 0.219 466 G C 1.411 175.480 174.900 -1.385 0.000 1.141 466 G CA 1.038 45.149 45.100 -1.648 0.000 0.763 466 G HN 0.457 nan 8.290 nan 0.000 0.554 467 L N 0.318 120.931 121.223 -1.017 0.000 2.554 467 L HA 0.244 4.221 4.340 -0.604 0.000 0.226 467 L C 2.011 178.719 176.870 -0.269 0.000 1.137 467 L CA 0.461 55.011 54.840 -0.484 0.000 0.863 467 L CB -0.020 41.810 42.059 -0.381 0.000 0.985 467 L HN 0.397 nan 8.230 nan 0.000 0.451 468 G N 0.664 109.312 108.800 -0.254 0.000 2.132 468 G HA2 -0.324 3.274 3.960 -0.604 0.000 0.234 468 G HA3 -0.324 3.274 3.960 -0.604 0.000 0.234 468 G C 0.190 175.039 174.900 -0.085 0.000 0.989 468 G CA 0.183 45.208 45.100 -0.125 0.000 0.676 468 G HN 0.304 nan 8.290 nan 0.000 0.522 469 M N 1.226 120.764 119.600 -0.102 0.000 2.061 469 M HA 0.712 4.829 4.480 -0.604 0.000 0.346 469 M C -0.311 176.027 176.300 0.065 0.000 1.112 469 M CA -0.593 54.667 55.300 -0.066 0.000 1.021 469 M CB 0.354 32.849 32.600 -0.175 0.000 1.530 469 M HN 0.130 nan 8.290 nan 0.000 0.437 470 L N 5.876 127.127 121.223 0.047 0.000 2.322 470 L HA 0.700 4.677 4.340 -0.604 0.000 0.269 470 L C -2.188 174.603 176.870 -0.131 0.000 1.012 470 L CA -2.228 52.632 54.840 0.033 0.000 0.815 470 L CB 1.666 43.750 42.059 0.041 0.000 1.295 470 L HN 0.521 nan 8.230 nan 0.000 0.438 471 P HA 0.033 nan 4.420 nan 0.000 0.270 471 P C -0.313 176.868 177.300 -0.199 0.000 1.223 471 P CA -0.226 62.634 63.100 -0.400 0.000 0.785 471 P CB 0.547 31.960 31.700 -0.479 0.000 0.923 472 D N 0.440 120.745 120.400 -0.157 0.000 2.178 472 D HA -0.100 4.177 4.640 -0.604 0.000 0.201 472 D C 0.875 177.116 176.300 -0.098 0.000 0.980 472 D CA 1.518 55.455 54.000 -0.104 0.000 0.842 472 D CB 0.109 40.859 40.800 -0.082 0.000 0.948 472 D HN 0.495 nan 8.370 nan 0.000 0.472 473 R N -1.479 118.954 120.500 -0.112 0.000 2.712 473 R HA 0.410 4.387 4.340 -0.604 0.000 0.272 473 R C -0.744 175.493 176.300 -0.103 0.000 1.032 473 R CA -0.793 55.249 56.100 -0.097 0.000 0.874 473 R CB 0.790 31.047 30.300 -0.072 0.000 1.256 473 R HN -0.059 nan 8.270 nan 0.000 0.468 474 S N 0.877 116.519 115.700 -0.095 0.000 2.600 474 S HA 0.258 4.365 4.470 -0.604 0.000 0.265 474 S C 0.625 175.196 174.600 -0.048 0.000 1.325 474 S CA -0.949 57.199 58.200 -0.087 0.000 1.002 474 S CB 0.513 63.655 63.200 -0.097 0.000 0.921 474 S HN 0.478 nan 8.310 nan 0.000 0.554 475 L N 2.131 123.346 121.223 -0.013 0.000 2.584 475 L HA 0.097 4.074 4.340 -0.604 0.000 0.272 475 L C -1.289 175.576 176.870 -0.008 0.000 1.195 475 L CA -1.302 53.546 54.840 0.014 0.000 0.920 475 L CB 0.553 42.626 42.059 0.024 0.000 1.173 475 L HN 0.629 nan 8.230 nan 0.000 0.489 476 P HA -0.223 nan 4.420 nan 0.000 0.217 476 P C 1.474 178.822 177.300 0.079 0.000 1.148 476 P CA 0.775 63.891 63.100 0.026 0.000 0.828 476 P CB 0.207 31.933 31.700 0.044 0.000 0.783 477 L N -0.758 120.514 121.223 0.081 0.000 2.079 477 L HA -0.165 3.812 4.340 -0.604 0.000 0.210 477 L C 2.034 178.975 176.870 0.118 0.000 1.081 477 L CA 1.750 56.668 54.840 0.130 0.000 0.752 477 L CB -1.274 40.806 42.059 0.035 0.000 0.896 477 L HN -0.088 nan 8.230 nan 0.000 0.433 478 L N -0.969 120.259 121.223 0.009 0.000 2.265 478 L HA -0.189 3.788 4.340 -0.604 0.000 0.215 478 L C 2.481 179.341 176.870 -0.017 0.000 1.117 478 L CA 0.562 55.388 54.840 -0.023 0.000 0.782 478 L CB -0.715 41.278 42.059 -0.110 0.000 0.914 478 L HN 0.361 nan 8.230 nan 0.000 0.441 479 Q N -0.460 119.298 119.800 -0.070 0.000 2.291 479 Q HA -0.180 3.797 4.340 -0.604 0.000 0.206 479 Q C 1.512 177.349 176.000 -0.271 0.000 0.976 479 Q CA 1.431 57.120 55.803 -0.190 0.000 0.875 479 Q CB -0.314 28.258 28.738 -0.277 0.000 0.927 479 Q HN 0.656 nan 8.270 nan 0.000 0.450 480 H N -0.996 118.071 119.070 -0.006 0.000 2.551 480 H HA 0.237 4.430 4.556 -0.605 0.000 0.271 480 H C 0.182 175.515 175.328 0.009 0.000 0.984 480 H CA 0.123 56.171 56.048 -0.000 0.000 1.164 480 H CB 0.544 30.304 29.762 -0.004 0.000 1.437 480 H HN -0.054 nan 8.280 nan 0.000 0.550 481 R N 1.313 121.873 120.500 0.100 0.000 2.835 481 R HA 0.125 4.103 4.340 -0.604 0.000 0.290 481 R C -2.122 174.227 176.300 0.081 0.000 1.410 481 R CA -1.154 55.001 56.100 0.092 0.000 1.590 481 R CB 0.899 31.262 30.300 0.106 0.000 1.288 481 R HN 0.227 nan 8.270 nan 0.000 0.637 482 P HA -0.168 nan 4.420 nan 0.000 0.218 482 P C 0.694 178.018 177.300 0.040 0.000 1.149 482 P CA 1.187 64.312 63.100 0.042 0.000 0.817 482 P CB 0.454 32.166 31.700 0.020 0.000 0.785 483 E N 0.092 120.311 120.200 0.033 0.000 2.077 483 E HA -0.105 3.883 4.350 -0.604 0.000 0.193 483 E C 2.223 178.830 176.600 0.012 0.000 0.989 483 E CA 1.303 57.713 56.400 0.016 0.000 0.800 483 E CB -0.298 29.409 29.700 0.012 0.000 0.746 483 E HN 0.251 nan 8.360 nan 0.000 0.452 484 S N 0.826 116.554 115.700 0.047 0.000 2.382 484 S HA -0.119 3.988 4.470 -0.604 0.000 0.228 484 S C 2.018 176.632 174.600 0.023 0.000 1.027 484 S CA 0.726 58.960 58.200 0.057 0.000 0.991 484 S CB -0.139 63.168 63.200 0.178 0.000 0.823 484 S HN 0.210 nan 8.310 nan 0.000 0.469 485 I N 1.441 122.093 120.570 0.137 0.000 2.286 485 I HA -0.147 3.661 4.170 -0.604 0.000 0.248 485 I C 2.484 178.595 176.117 -0.009 0.000 1.115 485 I CA 1.030 62.417 61.300 0.145 0.000 1.392 485 I CB -0.227 37.872 38.000 0.165 0.000 1.065 485 I HN 0.165 nan 8.210 nan 0.000 0.418 486 E N 0.707 120.898 120.200 -0.015 0.000 2.107 486 E HA -0.219 3.768 4.350 -0.604 0.000 0.191 486 E C 2.016 178.567 176.600 -0.082 0.000 0.982 486 E CA 0.933 57.313 56.400 -0.033 0.000 0.809 486 E CB -0.211 29.479 29.700 -0.017 0.000 0.756 486 E HN 0.396 nan 8.360 nan 0.000 0.459 487 K N 0.736 121.065 120.400 -0.119 0.000 2.057 487 K HA -0.100 3.857 4.320 -0.604 0.000 0.207 487 K C 2.021 178.453 176.600 -0.280 0.000 1.049 487 K CA 1.316 57.503 56.287 -0.168 0.000 0.931 487 K CB -0.078 32.326 32.500 -0.160 0.000 0.714 487 K HN 0.069 nan 8.250 nan 0.000 0.440 488 A N 1.222 123.774 122.820 -0.447 0.000 1.933 488 A HA -0.159 3.799 4.320 -0.604 0.000 0.218 488 A C 1.880 179.238 177.584 -0.378 0.000 1.175 488 A CA 1.513 53.144 52.037 -0.676 0.000 0.628 488 A CB -0.453 17.863 19.000 -1.140 0.000 0.814 488 A HN 0.330 nan 8.150 nan 0.000 0.444 489 E N 0.091 120.242 120.200 -0.082 0.000 2.097 489 E HA -0.196 3.791 4.350 -0.604 0.000 0.196 489 E C 2.310 178.933 176.600 0.037 0.000 1.000 489 E CA 1.364 57.825 56.400 0.102 0.000 0.804 489 E CB -0.620 29.110 29.700 0.050 0.000 0.740 489 E HN 0.592 nan 8.360 nan 0.000 0.454 490 A N 0.693 123.480 122.820 -0.056 0.000 1.930 490 A HA -0.132 3.826 4.320 -0.604 0.000 0.217 490 A C 2.277 179.812 177.584 -0.081 0.000 1.175 490 A CA 1.451 53.457 52.037 -0.052 0.000 0.627 490 A CB -0.434 18.526 19.000 -0.067 0.000 0.815 490 A HN 0.172 nan 8.150 nan 0.000 0.443 491 M N -1.847 117.637 119.600 -0.193 0.000 2.132 491 M HA -0.064 4.053 4.480 -0.604 0.000 0.263 491 M C 1.884 178.068 176.300 -0.193 0.000 1.065 491 M CA 1.373 56.522 55.300 -0.251 0.000 1.122 491 M CB -0.435 31.914 32.600 -0.420 0.000 1.365 491 M HN 0.435 nan 8.290 nan 0.000 0.411 492 F N 0.619 120.535 119.950 -0.056 0.000 2.171 492 F HA -0.124 4.043 4.527 -0.601 0.000 0.300 492 F C 2.694 178.505 175.800 0.018 0.000 1.090 492 F CA 1.325 59.322 58.000 -0.006 0.000 1.293 492 F CB -1.203 37.794 39.000 -0.005 0.000 1.013 492 F HN 0.111 nan 8.300 nan 0.000 0.486 493 A N -0.628 122.300 122.820 0.180 0.000 1.902 493 A HA -0.180 3.778 4.320 -0.604 0.000 0.217 493 A C 2.424 180.053 177.584 0.074 0.000 1.181 493 A CA 2.102 54.207 52.037 0.113 0.000 0.623 493 A CB -1.099 17.944 19.000 0.071 0.000 0.818 493 A HN 0.320 nan 8.150 nan 0.000 0.443 494 S N -0.246 115.475 115.700 0.036 0.000 2.382 494 S HA -0.095 4.012 4.470 -0.604 0.000 0.228 494 S C 1.780 176.399 174.600 0.032 0.000 1.027 494 S CA 1.412 59.621 58.200 0.015 0.000 0.991 494 S CB -0.468 62.719 63.200 -0.021 0.000 0.823 494 S HN 0.547 nan 8.310 nan 0.000 0.469 495 I N 1.097 121.698 120.570 0.051 0.000 2.226 495 I HA -0.185 3.622 4.170 -0.604 0.000 0.245 495 I C 2.695 178.870 176.117 0.096 0.000 1.100 495 I CA 1.150 62.494 61.300 0.072 0.000 1.374 495 I CB -0.246 37.819 38.000 0.109 0.000 1.057 495 I HN 0.189 nan 8.210 nan 0.000 0.413 496 R N 0.977 121.550 120.500 0.123 0.000 2.096 496 R HA -0.150 3.827 4.340 -0.604 0.000 0.235 496 R C 2.454 178.803 176.300 0.080 0.000 1.127 496 R CA 1.370 57.541 56.100 0.118 0.000 0.968 496 R CB -0.064 30.316 30.300 0.133 0.000 0.861 496 R HN 0.252 nan 8.270 nan 0.000 0.440 497 R N -0.044 120.494 120.500 0.063 0.000 2.075 497 R HA -0.149 3.828 4.340 -0.604 0.000 0.232 497 R C 2.288 178.608 176.300 0.034 0.000 1.126 497 R CA 1.754 57.880 56.100 0.043 0.000 0.963 497 R CB -0.238 30.081 30.300 0.032 0.000 0.858 497 R HN 0.380 nan 8.270 nan 0.000 0.435 498 E N 0.540 120.759 120.200 0.032 0.000 2.077 498 E HA -0.199 3.789 4.350 -0.604 0.000 0.193 498 E C 1.923 178.538 176.600 0.024 0.000 0.989 498 E CA 1.197 57.610 56.400 0.021 0.000 0.800 498 E CB -0.030 29.680 29.700 0.017 0.000 0.746 498 E HN 0.366 nan 8.360 nan 0.000 0.452 499 A N 1.022 123.867 122.820 0.041 0.000 1.908 499 A HA -0.258 3.699 4.320 -0.604 0.000 0.218 499 A C 2.062 179.669 177.584 0.039 0.000 1.181 499 A CA 1.956 54.020 52.037 0.044 0.000 0.627 499 A CB -0.644 18.402 19.000 0.076 0.000 0.818 499 A HN 0.354 nan 8.150 nan 0.000 0.445 500 E N 0.098 120.324 120.200 0.043 0.000 2.072 500 E HA -0.179 3.808 4.350 -0.604 0.000 0.191 500 E C 2.122 178.735 176.600 0.022 0.000 0.985 500 E CA 1.531 57.953 56.400 0.036 0.000 0.801 500 E CB -0.327 29.396 29.700 0.039 0.000 0.750 500 E HN 0.561 nan 8.360 nan 0.000 0.452 501 R N -0.073 120.437 120.500 0.016 0.000 2.091 501 R HA -0.102 3.875 4.340 -0.604 0.000 0.238 501 R C 2.413 178.710 176.300 -0.006 0.000 1.136 501 R CA 1.612 57.715 56.100 0.004 0.000 0.959 501 R CB -0.373 29.927 30.300 0.001 0.000 0.856 501 R HN 0.287 nan 8.270 nan 0.000 0.437 502 L N 0.241 121.459 121.223 -0.009 0.000 2.042 502 L HA -0.199 3.779 4.340 -0.604 0.000 0.210 502 L C 2.889 179.749 176.870 -0.017 0.000 1.076 502 L CA 1.546 56.371 54.840 -0.024 0.000 0.749 502 L CB -0.633 41.410 42.059 -0.028 0.000 0.893 502 L HN 0.298 nan 8.230 nan 0.000 0.432 503 R N 0.252 120.753 120.500 0.002 0.000 2.117 503 R HA -0.202 3.775 4.340 -0.604 0.000 0.243 503 R C 2.040 178.344 176.300 0.006 0.000 1.143 503 R CA 2.167 58.273 56.100 0.011 0.000 0.968 503 R CB -0.215 30.101 30.300 0.027 0.000 0.863 503 R HN 0.522 nan 8.270 nan 0.000 0.444 504 T N -3.832 110.724 114.554 0.002 0.000 3.054 504 T HA 0.224 4.212 4.350 -0.604 0.000 0.255 504 T C 1.275 175.969 174.700 -0.009 0.000 1.035 504 T CA 0.221 62.322 62.100 0.002 0.000 0.941 504 T CB 0.725 69.597 68.868 0.006 0.000 1.026 504 T HN 0.061 nan 8.240 nan 0.000 0.533 505 S N 0.566 116.254 115.700 -0.020 0.000 2.527 505 S HA 0.443 4.551 4.470 -0.604 0.000 0.227 505 S C 0.464 175.030 174.600 -0.057 0.000 1.059 505 S CA -0.400 57.779 58.200 -0.034 0.000 0.919 505 S CB 0.085 63.263 63.200 -0.037 0.000 0.805 505 S HN 0.398 nan 8.310 nan 0.000 0.500 506 L N 3.965 125.148 121.223 -0.066 0.000 2.371 506 L HA 0.351 4.329 4.340 -0.604 0.000 0.272 506 L C -2.119 174.707 176.870 -0.073 0.000 1.124 506 L CA -1.930 52.847 54.840 -0.104 0.000 0.816 506 L CB 0.232 42.221 42.059 -0.116 0.000 1.129 506 L HN 0.064 nan 8.230 nan 0.000 0.448 507 P HA 0.113 nan 4.420 nan 0.000 0.274 507 P C -0.496 176.806 177.300 0.003 0.000 1.246 507 P CA -0.502 62.584 63.100 -0.024 0.000 0.795 507 P CB 0.537 32.237 31.700 -0.001 0.000 1.006 508 T N -1.768 112.820 114.554 0.056 0.000 2.856 508 T HA 0.014 4.001 4.350 -0.604 0.000 0.306 508 T C 1.272 176.050 174.700 0.130 0.000 1.062 508 T CA -0.136 62.019 62.100 0.091 0.000 1.083 508 T CB 0.002 68.952 68.868 0.138 0.000 0.984 508 T HN 0.345 nan 8.240 nan 0.000 0.542 509 N N 0.236 119.023 118.700 0.145 0.000 2.120 509 N HA -0.176 4.201 4.740 -0.604 0.000 0.188 509 N C 1.506 177.165 175.510 0.249 0.000 1.024 509 N CA 1.540 54.712 53.050 0.205 0.000 0.852 509 N CB -0.791 37.799 38.487 0.170 0.000 1.003 509 N HN 0.767 nan 8.380 nan 0.000 0.424 510 Y N 1.371 121.729 120.300 0.096 0.000 2.097 510 Y HA -0.207 3.980 4.550 -0.605 0.000 0.282 510 Y C 1.741 177.688 175.900 0.079 0.000 1.152 510 Y CA 2.102 60.247 58.100 0.074 0.000 1.136 510 Y CB -0.800 37.690 38.460 0.049 0.000 0.975 510 Y HN 0.100 nan 8.280 nan 0.000 0.498 511 D N -1.023 119.329 120.400 -0.079 0.000 2.123 511 D HA -0.227 4.050 4.640 -0.604 0.000 0.196 511 D C 1.997 178.273 176.300 -0.041 0.000 0.992 511 D CA 1.709 55.615 54.000 -0.156 0.000 0.833 511 D CB -0.774 40.021 40.800 -0.009 0.000 0.954 511 D HN 0.487 nan 8.370 nan 0.000 0.455 512 Y N 1.172 121.442 120.300 -0.051 0.000 2.200 512 Y HA -0.075 4.112 4.550 -0.605 0.000 0.290 512 Y C 2.178 178.088 175.900 0.018 0.000 1.137 512 Y CA 1.047 59.142 58.100 -0.009 0.000 1.163 512 Y CB -0.480 37.990 38.460 0.016 0.000 0.988 512 Y HN -0.083 nan 8.280 nan 0.000 0.518 513 L N -0.353 120.864 121.223 -0.011 0.000 2.046 513 L HA -0.256 3.721 4.340 -0.604 0.000 0.208 513 L C 2.670 179.432 176.870 -0.180 0.000 1.077 513 L CA 1.567 56.344 54.840 -0.106 0.000 0.747 513 L CB -0.533 41.528 42.059 0.004 0.000 0.896 513 L HN 0.111 nan 8.230 nan 0.000 0.432 514 R N -0.141 120.231 120.500 -0.213 0.000 2.091 514 R HA -0.164 3.813 4.340 -0.604 0.000 0.238 514 R C 2.595 178.783 176.300 -0.186 0.000 1.136 514 R CA 1.781 57.741 56.100 -0.232 0.000 0.959 514 R CB -0.464 29.606 30.300 -0.383 0.000 0.856 514 R HN 0.496 nan 8.270 nan 0.000 0.437 515 S N 0.653 116.241 115.700 -0.185 0.000 2.423 515 S HA -0.061 4.047 4.470 -0.604 0.000 0.231 515 S C 2.018 176.503 174.600 -0.193 0.000 1.014 515 S CA 0.761 58.870 58.200 -0.153 0.000 0.965 515 S CB -0.270 62.874 63.200 -0.093 0.000 0.785 515 S HN 0.237 nan 8.310 nan 0.000 0.495 516 L N -0.349 120.704 121.223 -0.283 0.000 2.156 516 L HA 0.276 4.253 4.340 -0.604 0.000 0.208 516 L C 0.917 177.683 176.870 -0.175 0.000 1.095 516 L CA 0.386 55.070 54.840 -0.260 0.000 0.770 516 L CB -0.256 41.601 42.059 -0.336 0.000 0.914 516 L HN 0.274 nan 8.230 nan 0.000 0.439 517 R N -0.294 120.112 120.500 -0.156 0.000 8.684 517 R HA -0.073 3.904 4.340 -0.604 0.000 0.243 517 R C -0.895 175.352 176.300 -0.088 0.000 0.820 517 R CA -0.117 55.917 56.100 -0.110 0.000 2.102 517 R CB -0.504 29.743 30.300 -0.088 0.000 1.134 517 R HN 0.057 nan 8.270 nan 0.000 1.028 518 D N 0.000 120.362 120.400 -0.064 0.000 6.856 518 D HA 0.000 4.277 4.640 -0.604 0.000 0.175 518 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 518 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 518 D HN 0.000 nan 8.370 nan 0.000 0.683