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 3ahy_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLPKDFQWGF ATAAYQIEGA VDQDGRGPSI WDTFCAQPGK IADGSSGVTA DATA SEQUENCE CDSYNRTAED IALLKSLGAK SYRFSISWSR IIPEGGRGDA VNQAGIDHYV DATA SEQUENCE KFVDDLLDAG ITPFITLFHW DLPEGLHQRY GGLLNRTEFP LDFENYARVM DATA SEQUENCE FRALPKVRNW ITFNEPLCSA IPGYGSGTFA PGRQSTSEPW TVGHNILVAH DATA SEQUENCE GRAVKAYRDD FKPASGDGQI GIVLNGDFTY PWDAADPADK EAAERRLEFF DATA SEQUENCE TAWFADPIYL GDYPASMRKQ LGDRLPTFTP EERALVHGSN DFYGMNHYTS DATA SEQUENCE NYIRHRSSPA SADDTVGNVD VLFTNKQGNC IGPETQSPWL RPCAAGFRDF DATA SEQUENCE LVWISKRYGY PPIYVTENGT SIKGESDLPK EKILEDDFRV KYYNEYIRAM DATA SEQUENCE VTAVELDGVN VKGYFAWSLM DNFEWADGYV TRFGVTYVDY ENGQKRFPKK DATA SEQUENCE SAKSLKPLFD ELIAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 L N 5.786 126.937 121.223 -0.121 0.000 2.333 2 L HA 0.753 5.093 4.340 0.000 0.000 0.269 2 L C -2.082 174.770 176.870 -0.030 0.000 1.010 2 L CA -1.927 52.822 54.840 -0.151 0.000 0.818 2 L CB 2.090 43.899 42.059 -0.417 0.000 1.306 2 L HN 0.472 nan 8.230 nan 0.000 0.430 3 P HA -0.036 nan 4.420 nan 0.000 0.266 3 P C -0.073 177.305 177.300 0.131 0.000 1.193 3 P CA -0.203 62.956 63.100 0.098 0.000 0.770 3 P CB 0.409 32.190 31.700 0.135 0.000 0.836 4 K N 1.949 122.409 120.400 0.101 0.000 2.211 4 K HA -0.179 4.141 4.320 0.000 0.000 0.204 4 K C 0.601 177.278 176.600 0.128 0.000 1.047 4 K CA 1.857 58.206 56.287 0.102 0.000 0.935 4 K CB -0.505 32.038 32.500 0.072 0.000 0.728 4 K HN 0.401 nan 8.250 nan 0.000 0.452 5 D N 0.209 120.691 120.400 0.137 0.000 2.363 5 D HA -0.036 4.604 4.640 0.000 0.000 0.214 5 D C 0.007 176.398 176.300 0.152 0.000 1.093 5 D CA -0.679 53.397 54.000 0.125 0.000 0.837 5 D CB -0.563 40.294 40.800 0.096 0.000 0.948 5 D HN 0.159 nan 8.370 nan 0.000 0.507 6 F N 2.265 122.245 119.950 0.050 0.000 2.623 6 F HA 0.042 4.569 4.527 0.000 0.000 0.383 6 F C 0.534 176.346 175.800 0.020 0.000 1.077 6 F CA 0.364 58.386 58.000 0.036 0.000 1.268 6 F CB 0.493 39.526 39.000 0.054 0.000 1.053 6 F HN -0.162 nan 8.300 nan 0.000 0.571 7 Q N 6.971 126.508 119.800 -0.438 0.000 2.245 7 Q HA 0.342 4.682 4.340 0.000 0.000 0.256 7 Q C -0.974 174.699 176.000 -0.545 0.000 0.942 7 Q CA -0.595 54.991 55.803 -0.362 0.000 0.896 7 Q CB 1.924 30.506 28.738 -0.259 0.000 1.272 7 Q HN 0.738 nan 8.270 nan 0.000 0.442 8 W N 0.817 121.715 121.300 -0.669 0.000 3.167 8 W HA 0.805 5.465 4.660 0.000 0.000 0.324 8 W C -1.124 174.921 176.519 -0.790 0.000 1.230 8 W CA -0.742 56.078 57.345 -0.876 0.000 1.184 8 W CB 0.734 29.484 29.460 -1.183 0.000 1.414 8 W HN 0.785 nan 8.180 nan 0.000 0.551 9 G N 0.781 109.153 108.800 -0.712 0.000 2.450 9 G HA2 0.600 4.560 3.960 0.000 0.000 0.273 9 G HA3 0.600 4.560 3.960 0.000 0.000 0.273 9 G C -2.518 172.120 174.900 -0.437 0.000 1.221 9 G CA -0.921 43.808 45.100 -0.617 0.000 0.900 9 G HN 0.441 nan 8.290 nan 0.000 0.483 10 F N 0.176 120.357 119.950 0.385 0.000 2.631 10 F HA 0.860 5.387 4.527 0.000 0.000 0.328 10 F C 0.519 176.621 175.800 0.504 0.000 1.067 10 F CA -0.353 57.901 58.000 0.423 0.000 0.969 10 F CB 2.509 41.688 39.000 0.297 0.000 1.332 10 F HN 0.741 nan 8.300 nan 0.000 0.490 11 A N 0.513 123.653 122.820 0.533 0.000 2.435 11 A HA 0.879 5.200 4.320 0.000 0.000 0.304 11 A C -0.689 176.954 177.584 0.098 0.000 1.064 11 A CA -0.408 51.831 52.037 0.336 0.000 0.727 11 A CB 1.529 20.820 19.000 0.484 0.000 1.284 11 A HN 0.846 nan 8.150 nan 0.000 0.415 12 T N -1.884 112.731 114.554 0.101 0.000 2.778 12 T HA 0.899 5.249 4.350 0.000 0.000 0.293 12 T C -0.475 174.329 174.700 0.173 0.000 1.144 12 T CA -0.185 61.897 62.100 -0.031 0.000 1.010 12 T CB 1.565 70.474 68.868 0.067 0.000 1.325 12 T HN 2.210 nan 8.240 nan 0.000 0.515 13 A N -0.316 122.534 122.820 0.050 0.000 2.475 13 A HA 0.889 5.209 4.320 0.000 0.000 0.301 13 A C 1.148 178.690 177.584 -0.070 0.000 1.059 13 A CA -0.390 51.526 52.037 -0.201 0.000 0.710 13 A CB 1.135 19.612 19.000 -0.871 0.000 1.288 13 A HN 1.548 nan 8.150 nan 0.000 0.408 14 A N 0.752 123.592 122.820 0.033 0.000 1.865 14 A HA -0.128 4.192 4.320 0.000 0.000 0.217 14 A C 1.823 179.442 177.584 0.059 0.000 1.191 14 A CA 2.319 54.434 52.037 0.131 0.000 0.623 14 A CB -1.016 18.129 19.000 0.243 0.000 0.826 14 A HN 1.371 nan 8.150 nan 0.000 0.444 15 Y N 0.694 120.951 120.300 -0.072 0.000 2.352 15 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 15 Y C 2.498 178.227 175.900 -0.285 0.000 1.136 15 Y CA 1.985 59.998 58.100 -0.145 0.000 1.227 15 Y CB -0.223 38.189 38.460 -0.081 0.000 0.991 15 Y HN 0.472 nan 8.280 nan 0.000 0.545 16 Q N -0.515 119.063 119.800 -0.371 0.000 2.230 16 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 16 Q C 1.907 177.776 176.000 -0.218 0.000 0.963 16 Q CA 1.802 57.362 55.803 -0.405 0.000 0.866 16 Q CB 0.063 28.553 28.738 -0.413 0.000 0.931 16 Q HN 0.763 nan 8.270 nan 0.000 0.452 17 I N -4.403 116.073 120.570 -0.158 0.000 4.433 17 I HA 0.165 4.335 4.170 0.000 0.000 0.322 17 I C 1.561 177.635 176.117 -0.071 0.000 1.284 17 I CA 0.035 61.290 61.300 -0.076 0.000 1.269 17 I CB 0.241 38.218 38.000 -0.038 0.000 1.219 17 I HN -0.133 nan 8.210 nan 0.000 0.436 18 E N 2.264 122.415 120.200 -0.081 0.000 2.072 18 E HA 0.145 4.495 4.350 0.000 0.000 0.190 18 E C 1.563 178.122 176.600 -0.068 0.000 0.982 18 E CA 0.995 57.377 56.400 -0.030 0.000 0.803 18 E CB -0.145 29.578 29.700 0.038 0.000 0.755 18 E HN 0.665 nan 8.360 nan 0.000 0.453 19 G N 0.764 109.468 108.800 -0.161 0.000 2.564 19 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 19 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 19 G C 0.474 175.274 174.900 -0.166 0.000 1.242 19 G CA 0.350 45.348 45.100 -0.171 0.000 0.951 19 G HN 1.004 nan 8.290 nan 0.000 0.564 20 A N -2.272 120.458 122.820 -0.150 0.000 2.640 20 A HA 0.088 4.408 4.320 0.000 0.000 0.300 20 A C 2.495 179.930 177.584 -0.247 0.000 1.499 20 A CA 2.705 54.616 52.037 -0.209 0.000 0.759 20 A CB -2.092 16.731 19.000 -0.296 0.000 1.048 20 A HN 2.647 nan 8.150 nan 0.000 0.450 21 V N -2.481 117.341 119.914 -0.152 0.000 2.594 21 V HA -0.063 4.057 4.120 0.000 0.000 0.253 21 V C 1.087 177.131 176.094 -0.083 0.000 1.069 21 V CA 2.407 64.654 62.300 -0.088 0.000 1.082 21 V CB -0.497 31.317 31.823 -0.015 0.000 0.680 21 V HN 1.028 nan 8.190 nan 0.000 0.469 22 D N -1.494 118.846 120.400 -0.100 0.000 2.599 22 D HA 0.186 4.826 4.640 0.000 0.000 0.249 22 D C 0.581 176.820 176.300 -0.101 0.000 1.313 22 D CA -0.241 53.711 54.000 -0.080 0.000 0.815 22 D CB -0.119 40.652 40.800 -0.048 0.000 1.077 22 D HN 0.591 nan 8.370 nan 0.000 0.492 23 Q N 0.772 120.473 119.800 -0.166 0.000 2.230 23 Q HA 0.279 4.619 4.340 0.000 0.000 0.248 23 Q C -0.503 175.389 176.000 -0.180 0.000 0.915 23 Q CA -0.374 55.331 55.803 -0.163 0.000 0.900 23 Q CB 0.760 29.381 28.738 -0.194 0.000 1.229 23 Q HN 0.014 nan 8.270 nan 0.000 0.439 24 D N 1.911 122.264 120.400 -0.079 0.000 2.772 24 D HA -0.197 4.443 4.640 0.000 0.000 0.233 24 D C 0.498 176.782 176.300 -0.027 0.000 1.143 24 D CA 1.818 55.803 54.000 -0.026 0.000 0.700 24 D CB -1.243 39.571 40.800 0.023 0.000 1.076 24 D HN 1.005 nan 8.370 nan 0.000 0.430 25 G N -0.231 108.552 108.800 -0.029 0.000 2.179 25 G HA2 -0.410 3.550 3.960 0.000 0.000 0.260 25 G HA3 -0.410 3.550 3.960 0.000 0.000 0.260 25 G C 0.462 175.354 174.900 -0.012 0.000 0.977 25 G CA 0.536 45.633 45.100 -0.006 0.000 0.641 25 G HN 0.709 nan 8.290 nan 0.000 0.533 26 R N 1.102 121.570 120.500 -0.055 0.000 2.538 26 R HA 0.401 4.741 4.340 0.000 0.000 0.282 26 R C 1.093 177.381 176.300 -0.020 0.000 1.009 26 R CA 0.746 56.821 56.100 -0.041 0.000 1.063 26 R CB -0.082 30.156 30.300 -0.103 0.000 0.945 26 R HN 0.393 nan 8.270 nan 0.000 0.414 27 G N 4.609 113.409 108.800 -0.000 0.000 2.477 27 G HA2 0.398 4.358 3.960 0.000 0.000 0.304 27 G HA3 0.398 4.358 3.960 0.000 0.000 0.304 27 G C -2.448 172.446 174.900 -0.010 0.000 1.175 27 G CA -1.333 43.762 45.100 -0.009 0.000 0.907 27 G HN 0.538 nan 8.290 nan 0.000 0.509 28 P HA 0.191 nan 4.420 nan 0.000 0.275 28 P C 0.071 177.352 177.300 -0.032 0.000 1.228 28 P CA -0.224 62.870 63.100 -0.009 0.000 0.786 28 P CB 1.512 33.206 31.700 -0.010 0.000 0.927 29 S N 1.625 117.308 115.700 -0.028 0.000 2.745 29 S HA 0.327 4.797 4.470 0.000 0.000 0.292 29 S C 1.633 176.182 174.600 -0.085 0.000 1.133 29 S CA -0.777 57.389 58.200 -0.057 0.000 0.998 29 S CB 0.266 63.445 63.200 -0.035 0.000 1.087 29 S HN 0.501 nan 8.310 nan 0.000 0.551 30 I N -2.964 117.531 120.570 -0.125 0.000 2.567 30 I HA -0.006 4.164 4.170 0.000 0.000 0.257 30 I C 1.591 177.545 176.117 -0.272 0.000 1.184 30 I CA 1.015 62.166 61.300 -0.248 0.000 1.451 30 I CB -0.440 37.319 38.000 -0.401 0.000 1.089 30 I HN 0.614 nan 8.210 nan 0.000 0.441 31 W N 2.187 123.341 121.300 -0.244 0.000 2.476 31 W HA -0.027 4.633 4.660 0.000 0.000 0.281 31 W C 1.974 178.380 176.519 -0.188 0.000 1.230 31 W CA 1.194 58.380 57.345 -0.264 0.000 1.287 31 W CB -0.190 28.926 29.460 -0.572 0.000 1.108 31 W HN 0.167 nan 8.180 nan 0.000 0.567 32 D N -1.002 119.387 120.400 -0.019 0.000 2.117 32 D HA -0.171 4.469 4.640 0.000 0.000 0.197 32 D C 2.079 178.421 176.300 0.070 0.000 0.987 32 D CA 2.091 56.143 54.000 0.087 0.000 0.829 32 D CB -0.508 40.335 40.800 0.072 0.000 0.961 32 D HN -0.048 nan 8.370 nan 0.000 0.460 33 T N 0.032 114.596 114.554 0.017 0.000 2.708 33 T HA -0.153 4.197 4.350 0.000 0.000 0.266 33 T C 1.605 176.323 174.700 0.029 0.000 1.037 33 T CA 0.648 62.749 62.100 0.002 0.000 1.146 33 T CB -0.476 68.366 68.868 -0.043 0.000 0.865 33 T HN 0.101 nan 8.240 nan 0.000 0.435 34 F N 1.399 121.246 119.950 -0.172 0.000 2.134 34 F HA -0.126 4.402 4.527 0.000 0.000 0.299 34 F C 2.378 178.158 175.800 -0.034 0.000 1.097 34 F CA 0.392 58.272 58.000 -0.200 0.000 1.264 34 F CB -0.669 38.038 39.000 -0.489 0.000 1.001 34 F HN 0.164 nan 8.300 nan 0.000 0.479 35 C N 0.163 119.547 119.300 0.140 0.000 2.432 35 C HA 0.011 4.471 4.460 0.000 0.000 0.282 35 C C 2.998 177.996 174.990 0.012 0.000 1.388 35 C CA 0.912 60.008 59.018 0.130 0.000 1.777 35 C CB -2.015 25.886 27.740 0.269 0.000 1.882 35 C HN 0.561 nan 8.230 nan 0.000 0.520 36 A N -0.623 122.191 122.820 -0.010 0.000 2.167 36 A HA 0.012 4.332 4.320 0.000 0.000 0.214 36 A C 0.986 178.531 177.584 -0.065 0.000 1.151 36 A CA 0.722 52.745 52.037 -0.024 0.000 0.735 36 A CB -0.189 18.805 19.000 -0.010 0.000 0.802 36 A HN 0.616 nan 8.150 nan 0.000 0.467 37 Q N 0.781 120.500 119.800 -0.134 0.000 2.295 37 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 37 Q C -2.567 173.340 176.000 -0.154 0.000 0.976 37 Q CA -1.823 53.883 55.803 -0.161 0.000 0.923 37 Q CB 0.553 29.142 28.738 -0.248 0.000 1.185 37 Q HN 0.185 nan 8.270 nan 0.000 0.410 38 P HA 0.061 nan 4.420 nan 0.000 0.265 38 P C 0.534 177.789 177.300 -0.076 0.000 1.193 38 P CA 0.836 63.897 63.100 -0.065 0.000 0.765 38 P CB 0.828 32.504 31.700 -0.041 0.000 0.823 39 G N 2.448 111.218 108.800 -0.050 0.000 2.253 39 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 39 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 39 G C 1.273 176.146 174.900 -0.046 0.000 0.998 39 G CA 0.088 45.167 45.100 -0.034 0.000 0.621 39 G HN 0.463 nan 8.290 nan 0.000 0.524 40 K N -0.117 120.199 120.400 -0.140 0.000 2.103 40 K HA 0.180 4.500 4.320 0.000 0.000 0.204 40 K C 1.161 177.761 176.600 -0.001 0.000 1.052 40 K CA 0.876 57.023 56.287 -0.232 0.000 0.945 40 K CB 0.136 32.128 32.500 -0.846 0.000 0.722 40 K HN 0.472 nan 8.250 nan 0.000 0.443 41 I N 0.700 121.302 120.570 0.052 0.000 2.362 41 I HA 0.182 4.352 4.170 0.000 0.000 0.289 41 I C 1.372 177.572 176.117 0.139 0.000 0.994 41 I CA -0.812 60.600 61.300 0.185 0.000 1.158 41 I CB 0.854 39.027 38.000 0.287 0.000 1.315 41 I HN -0.086 nan 8.210 nan 0.000 0.451 42 A N 5.551 128.456 122.820 0.142 0.000 1.940 42 A HA -0.227 4.093 4.320 0.000 0.000 0.221 42 A C 1.348 178.990 177.584 0.097 0.000 1.190 42 A CA 2.415 54.519 52.037 0.111 0.000 0.647 42 A CB -0.529 18.538 19.000 0.113 0.000 0.821 42 A HN 0.817 nan 8.150 nan 0.000 0.457 43 D N -2.879 117.590 120.400 0.114 0.000 2.368 43 D HA 0.327 4.967 4.640 0.000 0.000 0.218 43 D C 1.029 177.399 176.300 0.117 0.000 1.112 43 D CA 0.657 54.724 54.000 0.112 0.000 0.834 43 D CB -0.725 40.154 40.800 0.131 0.000 0.953 43 D HN 0.897 nan 8.370 nan 0.000 0.505 44 G N 0.556 109.426 108.800 0.118 0.000 2.179 44 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 44 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 44 G C 0.436 175.416 174.900 0.133 0.000 1.010 44 G CA 0.731 45.892 45.100 0.101 0.000 0.736 44 G HN 0.799 nan 8.290 nan 0.000 0.513 45 S N -1.000 114.831 115.700 0.219 0.000 2.694 45 S HA 0.910 5.380 4.470 0.000 0.000 0.278 45 S C 0.309 175.064 174.600 0.258 0.000 1.152 45 S CA 0.655 59.021 58.200 0.277 0.000 1.010 45 S CB 2.333 65.825 63.200 0.486 0.000 1.104 45 S HN 2.022 nan 8.310 nan 0.000 0.547 46 S N -1.776 113.980 115.700 0.093 0.000 2.688 46 S HA 0.643 5.113 4.470 0.000 0.000 0.275 46 S C 0.500 174.642 174.600 -0.764 0.000 1.175 46 S CA -0.450 57.577 58.200 -0.288 0.000 0.818 46 S CB 0.657 63.819 63.200 -0.064 0.000 1.157 46 S HN 1.296 nan 8.310 nan 0.000 0.482 47 G N 0.214 108.398 108.800 -1.027 0.000 3.124 47 G HA2 0.250 4.210 3.960 0.000 0.000 0.212 47 G HA3 0.250 4.210 3.960 0.000 0.000 0.212 47 G C 0.990 175.544 174.900 -0.578 0.000 1.181 47 G CA 0.428 44.825 45.100 -1.173 0.000 0.803 47 G HN 0.649 nan 8.290 nan 0.000 0.529 48 V N 0.894 120.624 119.914 -0.306 0.000 2.277 48 V HA -0.241 3.879 4.120 0.000 0.000 0.253 48 V C 2.887 178.876 176.094 -0.175 0.000 1.067 48 V CA 2.672 64.866 62.300 -0.176 0.000 1.047 48 V CB -0.399 31.361 31.823 -0.105 0.000 0.649 48 V HN 0.462 nan 8.190 nan 0.000 0.447 49 T N -3.118 111.326 114.554 -0.183 0.000 3.098 49 T HA 0.510 4.860 4.350 0.000 0.000 0.246 49 T C 1.256 175.870 174.700 -0.144 0.000 0.983 49 T CA 0.907 62.916 62.100 -0.151 0.000 1.094 49 T CB 0.495 69.276 68.868 -0.145 0.000 1.035 49 T HN 0.783 nan 8.240 nan 0.000 0.456 50 A N 0.876 123.602 122.820 -0.156 0.000 5.308 50 A HA -0.312 4.008 4.320 0.000 0.000 0.321 50 A C 1.686 179.295 177.584 0.041 0.000 1.849 50 A CA 1.642 53.655 52.037 -0.040 0.000 0.713 50 A CB -1.790 17.147 19.000 -0.106 0.000 1.360 50 A HN 0.653 nan 8.150 nan 0.000 0.384 51 C N -0.225 119.118 119.300 0.072 0.000 2.754 51 C HA 0.479 4.939 4.460 0.000 0.000 0.276 51 C C 0.997 175.987 174.990 -0.000 0.000 1.264 51 C CA 0.934 60.000 59.018 0.080 0.000 1.700 51 C CB -1.017 26.746 27.740 0.038 0.000 1.885 51 C HN 1.032 nan 8.230 nan 0.000 0.607 52 D N 0.674 121.062 120.400 -0.021 0.000 2.811 52 D HA -0.175 4.465 4.640 0.000 0.000 0.231 52 D C 1.221 177.502 176.300 -0.031 0.000 1.157 52 D CA 0.997 54.980 54.000 -0.029 0.000 0.716 52 D CB -1.102 39.681 40.800 -0.030 0.000 1.077 52 D HN 0.414 nan 8.370 nan 0.000 0.428 53 S N -1.370 114.308 115.700 -0.037 0.000 2.419 53 S HA -0.177 4.293 4.470 0.000 0.000 0.233 53 S C 1.410 175.959 174.600 -0.086 0.000 1.016 53 S CA 0.900 59.057 58.200 -0.073 0.000 0.974 53 S CB -0.295 62.861 63.200 -0.074 0.000 0.786 53 S HN 0.600 nan 8.310 nan 0.000 0.492 54 Y N 2.793 122.997 120.300 -0.160 0.000 2.193 54 Y HA -0.135 4.415 4.550 0.000 0.000 0.285 54 Y C 1.641 177.461 175.900 -0.133 0.000 1.166 54 Y CA 1.410 59.385 58.100 -0.208 0.000 1.181 54 Y CB -0.111 38.182 38.460 -0.277 0.000 0.976 54 Y HN 0.249 nan 8.280 nan 0.000 0.520 55 N N -0.154 118.528 118.700 -0.031 0.000 2.230 55 N HA 0.108 4.848 4.740 0.000 0.000 0.202 55 N C -0.052 175.405 175.510 -0.089 0.000 1.119 55 N CA 0.314 53.328 53.050 -0.060 0.000 0.851 55 N CB 0.285 38.774 38.487 0.002 0.000 0.990 55 N HN 0.376 nan 8.380 nan 0.000 0.497 56 R N 0.044 120.475 120.500 -0.115 0.000 2.734 56 R HA 0.110 4.450 4.340 0.000 0.000 0.395 56 R C 1.155 177.369 176.300 -0.142 0.000 1.096 56 R CA 0.059 56.091 56.100 -0.114 0.000 1.071 56 R CB 0.212 30.452 30.300 -0.101 0.000 1.348 56 R HN 0.100 nan 8.270 nan 0.000 0.600 57 T N -2.463 111.986 114.554 -0.175 0.000 2.821 57 T HA -0.104 4.246 4.350 0.000 0.000 0.267 57 T C 2.050 176.734 174.700 -0.027 0.000 1.046 57 T CA 1.253 63.250 62.100 -0.171 0.000 1.139 57 T CB 0.062 68.791 68.868 -0.231 0.000 0.871 57 T HN 0.230 nan 8.240 nan 0.000 0.454 58 A N 1.827 124.615 122.820 -0.052 0.000 1.930 58 A HA -0.035 4.285 4.320 0.000 0.000 0.217 58 A C 2.238 179.779 177.584 -0.071 0.000 1.175 58 A CA 1.644 53.652 52.037 -0.048 0.000 0.627 58 A CB -0.655 18.312 19.000 -0.054 0.000 0.815 58 A HN 0.567 nan 8.150 nan 0.000 0.443 59 E N 0.354 120.500 120.200 -0.090 0.000 2.106 59 E HA -0.120 4.230 4.350 0.000 0.000 0.192 59 E C 1.453 177.976 176.600 -0.128 0.000 0.984 59 E CA 1.247 57.580 56.400 -0.112 0.000 0.806 59 E CB -0.177 29.450 29.700 -0.121 0.000 0.750 59 E HN 0.532 nan 8.360 nan 0.000 0.458 60 D N 0.147 120.472 120.400 -0.125 0.000 2.117 60 D HA -0.100 4.540 4.640 0.000 0.000 0.198 60 D C 1.884 178.077 176.300 -0.179 0.000 0.982 60 D CA 0.781 54.687 54.000 -0.158 0.000 0.828 60 D CB -0.119 40.595 40.800 -0.144 0.000 0.967 60 D HN 0.183 nan 8.370 nan 0.000 0.464 61 I N 0.953 121.455 120.570 -0.114 0.000 2.226 61 I HA -0.246 3.924 4.170 0.000 0.000 0.245 61 I C 2.399 178.439 176.117 -0.127 0.000 1.100 61 I CA 0.960 62.182 61.300 -0.131 0.000 1.374 61 I CB -0.210 37.737 38.000 -0.088 0.000 1.057 61 I HN -0.067 nan 8.210 nan 0.000 0.413 62 A N 0.725 123.479 122.820 -0.111 0.000 1.933 62 A HA -0.214 4.106 4.320 0.000 0.000 0.218 62 A C 2.245 179.761 177.584 -0.112 0.000 1.175 62 A CA 1.494 53.471 52.037 -0.100 0.000 0.628 62 A CB -0.718 18.225 19.000 -0.095 0.000 0.814 62 A HN 0.389 nan 8.150 nan 0.000 0.444 63 L N -0.207 120.930 121.223 -0.143 0.000 1.994 63 L HA -0.105 4.235 4.340 0.000 0.000 0.208 63 L C 2.302 179.077 176.870 -0.160 0.000 1.071 63 L CA 1.781 56.523 54.840 -0.162 0.000 0.745 63 L CB -0.621 41.317 42.059 -0.201 0.000 0.892 63 L HN 0.391 nan 8.230 nan 0.000 0.431 64 L N -0.485 120.625 121.223 -0.188 0.000 2.013 64 L HA -0.254 4.086 4.340 0.000 0.000 0.212 64 L C 2.718 179.546 176.870 -0.069 0.000 1.073 64 L CA 1.313 56.065 54.840 -0.147 0.000 0.753 64 L CB -0.740 41.190 42.059 -0.214 0.000 0.890 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 K N 0.020 120.372 120.400 -0.080 0.000 2.026 65 K HA -0.143 4.177 4.320 0.000 0.000 0.208 65 K C 2.373 178.966 176.600 -0.011 0.000 1.048 65 K CA 1.814 58.072 56.287 -0.047 0.000 0.929 65 K CB -0.619 31.848 32.500 -0.055 0.000 0.713 65 K HN 0.446 nan 8.250 nan 0.000 0.439 66 S N 0.707 116.394 115.700 -0.022 0.000 2.442 66 S HA -0.067 4.403 4.470 0.000 0.000 0.236 66 S C 1.928 176.557 174.600 0.049 0.000 1.007 66 S CA 0.784 58.985 58.200 0.001 0.000 0.965 66 S CB -0.350 62.834 63.200 -0.027 0.000 0.773 66 S HN 0.244 nan 8.310 nan 0.000 0.504 67 L N 0.634 121.898 121.223 0.069 0.000 2.567 67 L HA 0.324 4.664 4.340 0.000 0.000 0.225 67 L C 1.891 178.960 176.870 0.333 0.000 1.119 67 L CA 0.348 55.306 54.840 0.197 0.000 0.871 67 L CB -0.744 41.418 42.059 0.172 0.000 1.036 67 L HN 0.587 nan 8.230 nan 0.000 0.459 68 G N 0.682 109.595 108.800 0.189 0.000 2.143 68 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 68 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 68 G C 0.395 175.262 174.900 -0.055 0.000 0.991 68 G CA 0.095 45.296 45.100 0.168 0.000 0.689 68 G HN 0.489 nan 8.290 nan 0.000 0.522 69 A N -0.133 122.589 122.820 -0.162 0.000 2.451 69 A HA 0.625 4.945 4.320 0.000 0.000 0.266 69 A C 1.106 178.441 177.584 -0.414 0.000 1.119 69 A CA 0.781 52.484 52.037 -0.556 0.000 0.786 69 A CB 0.265 19.218 19.000 -0.079 0.000 1.061 69 A HN 0.404 nan 8.150 nan 0.000 0.503 70 K N 1.259 121.310 120.400 -0.581 0.000 2.358 70 K HA 0.186 4.506 4.320 0.000 0.000 0.197 70 K C -0.341 176.133 176.600 -0.210 0.000 1.025 70 K CA 0.272 56.375 56.287 -0.306 0.000 1.104 70 K CB 0.428 32.783 32.500 -0.241 0.000 0.855 70 K HN 0.602 nan 8.250 nan 0.000 0.531 71 S N 0.065 115.612 115.700 -0.256 0.000 2.569 71 S HA 0.441 4.911 4.470 0.000 0.000 0.280 71 S C -1.807 172.952 174.600 0.266 0.000 1.111 71 S CA -0.734 57.472 58.200 0.010 0.000 0.887 71 S CB 1.605 64.711 63.200 -0.155 0.000 1.095 71 S HN 0.174 nan 8.310 nan 0.000 0.476 72 Y N 1.811 122.300 120.300 0.314 0.000 2.401 72 Y HA 0.522 5.072 4.550 0.000 0.000 0.330 72 Y C -0.787 175.328 175.900 0.357 0.000 1.071 72 Y CA -0.896 57.422 58.100 0.362 0.000 1.049 72 Y CB 1.153 39.777 38.460 0.274 0.000 1.239 72 Y HN 0.722 nan 8.280 nan 0.000 0.437 73 R N 7.019 127.409 120.500 -0.183 0.000 2.294 73 R HA 0.645 4.985 4.340 0.000 0.000 0.319 73 R C -1.702 174.317 176.300 -0.468 0.000 0.984 73 R CA -0.344 55.492 56.100 -0.440 0.000 0.861 73 R CB 0.519 30.416 30.300 -0.671 0.000 1.104 73 R HN 0.614 nan 8.270 nan 0.000 0.451 74 F N 0.472 120.156 119.950 -0.444 0.000 2.685 74 F HA 0.598 5.125 4.527 0.000 0.000 0.315 74 F C -1.116 174.651 175.800 -0.055 0.000 1.126 74 F CA -1.103 56.732 58.000 -0.275 0.000 0.950 74 F CB 1.335 40.187 39.000 -0.245 0.000 1.360 74 F HN 0.425 nan 8.300 nan 0.000 0.469 75 S N 1.605 117.404 115.700 0.166 0.000 2.664 75 S HA 0.777 5.247 4.470 0.000 0.000 0.304 75 S C -1.056 173.652 174.600 0.179 0.000 1.099 75 S CA -0.769 57.483 58.200 0.086 0.000 1.003 75 S CB 1.600 64.892 63.200 0.154 0.000 1.092 75 S HN 0.646 nan 8.310 nan 0.000 0.525 76 I N 2.356 122.940 120.570 0.023 0.000 2.353 76 I HA 0.341 4.511 4.170 0.000 0.000 0.293 76 I C 0.659 176.869 176.117 0.155 0.000 0.992 76 I CA -0.340 60.874 61.300 -0.143 0.000 1.268 76 I CB 1.310 39.176 38.000 -0.224 0.000 1.387 76 I HN 0.837 nan 8.210 nan 0.000 0.478 77 S N 6.265 122.123 115.700 0.265 0.000 2.422 77 S HA 0.035 4.505 4.470 0.000 0.000 0.283 77 S C 0.893 175.680 174.600 0.312 0.000 1.163 77 S CA -0.454 57.928 58.200 0.304 0.000 1.054 77 S CB 0.039 63.431 63.200 0.319 0.000 0.967 77 S HN 0.623 nan 8.310 nan 0.000 0.499 78 W N 4.925 126.212 121.300 -0.021 0.000 2.338 78 W HA -0.156 4.505 4.660 0.000 0.000 0.304 78 W C 2.071 178.503 176.519 -0.145 0.000 1.212 78 W CA 1.903 59.042 57.345 -0.342 0.000 1.264 78 W CB -1.198 27.909 29.460 -0.589 0.000 1.142 78 W HN 0.832 nan 8.180 nan 0.000 0.512 79 S N -0.012 115.787 115.700 0.166 0.000 2.607 79 S HA 0.005 4.475 4.470 0.000 0.000 0.224 79 S C 1.713 176.386 174.600 0.122 0.000 0.969 79 S CA 0.470 58.715 58.200 0.076 0.000 0.927 79 S CB -0.358 62.837 63.200 -0.009 0.000 0.772 79 S HN 0.333 nan 8.310 nan 0.000 0.533 80 R N 0.002 120.619 120.500 0.195 0.000 2.210 80 R HA 0.238 4.578 4.340 0.000 0.000 0.203 80 R C 1.357 177.807 176.300 0.250 0.000 1.010 80 R CA 0.571 56.792 56.100 0.202 0.000 1.008 80 R CB -0.098 30.385 30.300 0.306 0.000 0.923 80 R HN 0.405 nan 8.270 nan 0.000 0.469 81 I N 0.436 121.182 120.570 0.293 0.000 2.385 81 I HA 0.034 4.204 4.170 0.000 0.000 0.244 81 I C 1.056 177.314 176.117 0.235 0.000 1.089 81 I CA 1.078 62.552 61.300 0.290 0.000 1.410 81 I CB -0.055 38.154 38.000 0.350 0.000 1.117 81 I HN -0.035 nan 8.210 nan 0.000 0.429 82 I N 1.639 122.367 120.570 0.263 0.000 2.563 82 I HA 0.191 4.361 4.170 0.000 0.000 0.276 82 I C -1.835 174.368 176.117 0.143 0.000 1.074 82 I CA -1.364 60.068 61.300 0.218 0.000 1.124 82 I CB 1.827 40.008 38.000 0.301 0.000 1.225 82 I HN -0.176 nan 8.210 nan 0.000 0.482 83 P HA -0.187 nan 4.420 nan 0.000 0.216 83 P C 1.171 178.464 177.300 -0.013 0.000 1.153 83 P CA 1.461 64.583 63.100 0.036 0.000 0.858 83 P CB 0.313 32.034 31.700 0.035 0.000 0.789 84 E N -2.223 117.976 120.200 -0.001 0.000 2.299 84 E HA 0.058 4.408 4.350 0.000 0.000 0.193 84 E C 1.745 178.296 176.600 -0.080 0.000 0.998 84 E CA 1.137 57.515 56.400 -0.036 0.000 0.851 84 E CB -0.278 29.419 29.700 -0.006 0.000 0.795 84 E HN 0.277 nan 8.360 nan 0.000 0.492 85 G N 0.627 109.409 108.800 -0.030 0.000 2.313 85 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 85 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 85 G C 0.709 175.767 174.900 0.263 0.000 1.023 85 G CA -0.022 45.035 45.100 -0.072 0.000 0.626 85 G HN 0.553 nan 8.290 nan 0.000 0.503 86 G N -0.104 108.809 108.800 0.190 0.000 2.504 86 G HA2 0.540 4.500 3.960 0.000 0.000 0.288 86 G HA3 0.540 4.500 3.960 0.000 0.000 0.288 86 G C 0.985 176.013 174.900 0.214 0.000 1.182 86 G CA 0.330 45.579 45.100 0.248 0.000 0.894 86 G HN 0.860 nan 8.290 nan 0.000 0.521 87 R N -0.464 120.150 120.500 0.189 0.000 2.285 87 R HA 0.030 4.370 4.340 0.000 0.000 0.213 87 R C 1.354 177.713 176.300 0.099 0.000 1.068 87 R CA 1.119 57.295 56.100 0.127 0.000 1.004 87 R CB 0.032 30.388 30.300 0.094 0.000 0.873 87 R HN 0.452 nan 8.270 nan 0.000 0.467 88 G N 0.329 109.192 108.800 0.104 0.000 3.324 88 G HA2 0.069 4.029 3.960 0.000 0.000 0.251 88 G HA3 0.069 4.029 3.960 0.000 0.000 0.251 88 G C -0.491 174.455 174.900 0.077 0.000 1.072 88 G CA -0.380 44.769 45.100 0.080 0.000 0.787 88 G HN 0.178 nan 8.290 nan 0.000 0.537 89 D N 0.644 121.099 120.400 0.090 0.000 2.388 89 D HA 0.506 5.146 4.640 0.000 0.000 0.254 89 D C 0.468 176.814 176.300 0.077 0.000 1.111 89 D CA -0.214 53.833 54.000 0.079 0.000 0.993 89 D CB 1.648 42.498 40.800 0.083 0.000 1.118 89 D HN 0.112 nan 8.370 nan 0.000 0.502 90 A N 0.503 123.362 122.820 0.066 0.000 2.477 90 A HA 0.307 4.627 4.320 0.000 0.000 0.246 90 A C 0.092 177.726 177.584 0.083 0.000 1.078 90 A CA -0.337 51.739 52.037 0.065 0.000 0.770 90 A CB 0.267 19.299 19.000 0.053 0.000 1.011 90 A HN 0.297 nan 8.150 nan 0.000 0.494 91 V N 2.753 122.717 119.914 0.084 0.000 2.509 91 V HA 0.156 4.276 4.120 0.000 0.000 0.284 91 V C 0.448 176.600 176.094 0.098 0.000 1.047 91 V CA -0.511 61.849 62.300 0.101 0.000 0.952 91 V CB 1.359 33.238 31.823 0.093 0.000 0.988 91 V HN 0.922 nan 8.190 nan 0.000 0.469 92 N N 3.053 121.823 118.700 0.117 0.000 2.645 92 N HA 0.150 4.890 4.740 0.000 0.000 0.233 92 N C 0.823 176.408 175.510 0.125 0.000 1.058 92 N CA -0.248 52.868 53.050 0.111 0.000 0.942 92 N CB 1.163 39.718 38.487 0.113 0.000 1.210 92 N HN 0.622 nan 8.380 nan 0.000 0.512 93 Q N 3.416 123.279 119.800 0.105 0.000 2.133 93 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 93 Q C 1.523 177.597 176.000 0.123 0.000 0.991 93 Q CA 2.293 58.160 55.803 0.107 0.000 0.867 93 Q CB -0.344 28.444 28.738 0.083 0.000 0.911 93 Q HN 0.723 nan 8.270 nan 0.000 0.417 94 A N -0.674 122.215 122.820 0.116 0.000 1.972 94 A HA -0.025 4.295 4.320 0.000 0.000 0.219 94 A C 2.231 179.925 177.584 0.185 0.000 1.169 94 A CA 1.544 53.658 52.037 0.130 0.000 0.635 94 A CB -1.156 17.908 19.000 0.108 0.000 0.810 94 A HN 0.541 nan 8.150 nan 0.000 0.446 95 G N 0.174 109.095 108.800 0.202 0.000 2.404 95 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 95 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 95 G C 1.526 176.651 174.900 0.375 0.000 1.174 95 G CA 1.072 46.344 45.100 0.287 0.000 0.780 95 G HN 0.461 nan 8.290 nan 0.000 0.537 96 I N 1.181 121.934 120.570 0.305 0.000 2.127 96 I HA -0.188 3.982 4.170 0.000 0.000 0.241 96 I C 2.350 178.622 176.117 0.258 0.000 1.075 96 I CA 1.452 62.927 61.300 0.292 0.000 1.334 96 I CB -0.228 37.889 38.000 0.195 0.000 1.040 96 I HN 0.067 nan 8.210 nan 0.000 0.405 97 D N -0.464 120.049 120.400 0.189 0.000 2.149 97 D HA -0.253 4.387 4.640 0.000 0.000 0.198 97 D C 1.938 178.305 176.300 0.111 0.000 0.990 97 D CA 1.548 55.629 54.000 0.134 0.000 0.839 97 D CB -0.493 40.369 40.800 0.104 0.000 0.948 97 D HN 0.482 nan 8.370 nan 0.000 0.460 98 H N -0.381 118.697 119.070 0.014 0.000 2.290 98 H HA -0.178 4.378 4.556 0.000 0.000 0.298 98 H C 1.694 176.944 175.328 -0.130 0.000 1.087 98 H CA 1.766 57.714 56.048 -0.166 0.000 1.291 98 H CB -0.373 29.185 29.762 -0.341 0.000 1.369 98 H HN 0.151 nan 8.280 nan 0.000 0.492 99 Y N -0.796 119.569 120.300 0.107 0.000 2.314 99 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 99 Y C 2.745 178.721 175.900 0.128 0.000 1.129 99 Y CA 0.924 59.115 58.100 0.151 0.000 1.201 99 Y CB -0.365 38.290 38.460 0.326 0.000 0.999 99 Y HN 0.097 nan 8.280 nan 0.000 0.541 100 V N 0.368 120.420 119.914 0.231 0.000 2.295 100 V HA -0.318 3.803 4.120 0.000 0.000 0.246 100 V C 2.396 178.534 176.094 0.073 0.000 1.049 100 V CA 2.194 64.582 62.300 0.148 0.000 1.024 100 V CB -0.535 31.360 31.823 0.121 0.000 0.648 100 V HN 0.311 nan 8.190 nan 0.000 0.447 101 K N -0.594 119.821 120.400 0.025 0.000 2.057 101 K HA -0.218 4.102 4.320 0.000 0.000 0.207 101 K C 2.130 178.718 176.600 -0.020 0.000 1.049 101 K CA 1.772 58.047 56.287 -0.020 0.000 0.931 101 K CB -0.309 32.157 32.500 -0.056 0.000 0.714 101 K HN 0.344 nan 8.250 nan 0.000 0.440 102 F N 1.151 120.962 119.950 -0.232 0.000 2.102 102 F HA -0.187 4.341 4.527 0.000 0.000 0.298 102 F C 1.817 177.554 175.800 -0.106 0.000 1.105 102 F CA 1.170 59.021 58.000 -0.248 0.000 1.239 102 F CB -0.559 38.201 39.000 -0.399 0.000 0.991 102 F HN -0.188 nan 8.300 nan 0.000 0.474 103 V N 0.522 120.371 119.914 -0.108 0.000 2.295 103 V HA -0.308 3.812 4.120 0.000 0.000 0.246 103 V C 2.195 178.207 176.094 -0.136 0.000 1.049 103 V CA 2.272 64.495 62.300 -0.130 0.000 1.024 103 V CB -0.729 31.117 31.823 0.038 0.000 0.648 103 V HN 0.248 nan 8.190 nan 0.000 0.447 104 D N -0.027 120.329 120.400 -0.074 0.000 2.149 104 D HA -0.169 4.471 4.640 0.000 0.000 0.198 104 D C 1.905 178.148 176.300 -0.095 0.000 0.990 104 D CA 1.448 55.410 54.000 -0.063 0.000 0.839 104 D CB -0.311 40.471 40.800 -0.031 0.000 0.948 104 D HN 0.444 nan 8.370 nan 0.000 0.460 105 D N -0.037 120.287 120.400 -0.128 0.000 2.117 105 D HA -0.055 4.585 4.640 0.000 0.000 0.198 105 D C 2.394 178.583 176.300 -0.185 0.000 0.982 105 D CA 0.271 54.191 54.000 -0.133 0.000 0.828 105 D CB -0.321 40.419 40.800 -0.100 0.000 0.967 105 D HN 0.217 nan 8.370 nan 0.000 0.464 106 L N 0.269 121.305 121.223 -0.311 0.000 1.989 106 L HA -0.169 4.171 4.340 0.000 0.000 0.211 106 L C 2.564 179.342 176.870 -0.153 0.000 1.071 106 L CA 0.846 55.517 54.840 -0.283 0.000 0.749 106 L CB -0.410 41.419 42.059 -0.383 0.000 0.890 106 L HN 0.048 nan 8.230 nan 0.000 0.431 107 L N -0.618 120.528 121.223 -0.128 0.000 2.083 107 L HA -0.244 4.097 4.340 0.000 0.000 0.209 107 L C 2.226 179.056 176.870 -0.067 0.000 1.083 107 L CA 1.044 55.836 54.840 -0.080 0.000 0.752 107 L CB -0.649 41.371 42.059 -0.066 0.000 0.899 107 L HN 0.291 nan 8.230 nan 0.000 0.433 108 D N 0.276 120.633 120.400 -0.071 0.000 2.182 108 D HA -0.150 4.490 4.640 0.000 0.000 0.201 108 D C 2.007 178.273 176.300 -0.057 0.000 0.986 108 D CA 1.462 55.428 54.000 -0.056 0.000 0.847 108 D CB 0.056 40.824 40.800 -0.054 0.000 0.942 108 D HN 0.332 nan 8.370 nan 0.000 0.467 109 A N -0.394 122.383 122.820 -0.073 0.000 2.238 109 A HA 0.401 4.721 4.320 0.000 0.000 0.208 109 A C 1.644 179.191 177.584 -0.062 0.000 1.177 109 A CA 0.925 52.921 52.037 -0.069 0.000 0.804 109 A CB -0.220 18.727 19.000 -0.088 0.000 0.823 109 A HN 0.223 nan 8.150 nan 0.000 0.482 110 G N -0.632 108.134 108.800 -0.057 0.000 2.176 110 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 110 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 110 G C -0.064 174.804 174.900 -0.053 0.000 1.024 110 G CA 0.402 45.474 45.100 -0.047 0.000 0.755 110 G HN 0.519 nan 8.290 nan 0.000 0.507 111 I N 1.283 121.819 120.570 -0.056 0.000 2.362 111 I HA 0.294 4.464 4.170 0.000 0.000 0.289 111 I C 0.425 176.546 176.117 0.007 0.000 0.994 111 I CA -0.718 60.561 61.300 -0.036 0.000 1.158 111 I CB 1.803 39.775 38.000 -0.046 0.000 1.315 111 I HN -0.004 nan 8.210 nan 0.000 0.451 112 T N 8.021 122.609 114.554 0.057 0.000 2.779 112 T HA 0.222 4.572 4.350 0.000 0.000 0.296 112 T C -2.335 172.487 174.700 0.204 0.000 0.938 112 T CA -0.986 61.171 62.100 0.095 0.000 1.119 112 T CB 0.420 69.379 68.868 0.151 0.000 0.891 112 T HN 0.363 nan 8.240 nan 0.000 0.526 113 P HA 0.370 nan 4.420 nan 0.000 0.285 113 P C -1.096 176.129 177.300 -0.125 0.000 1.259 113 P CA -0.579 62.585 63.100 0.106 0.000 0.794 113 P CB 0.519 32.243 31.700 0.039 0.000 0.940 114 F N 2.992 122.739 119.950 -0.338 0.000 2.382 114 F HA 0.436 4.963 4.527 0.000 0.000 0.361 114 F C 0.525 175.919 175.800 -0.677 0.000 1.109 114 F CA -0.655 57.037 58.000 -0.514 0.000 1.031 114 F CB 0.964 39.626 39.000 -0.563 0.000 1.234 114 F HN 0.088 nan 8.300 nan 0.000 0.445 115 I N 3.231 123.403 120.570 -0.663 0.000 2.339 115 I HA 0.279 4.449 4.170 0.000 0.000 0.290 115 I C -0.092 175.846 176.117 -0.298 0.000 0.994 115 I CA -0.417 60.436 61.300 -0.745 0.000 1.191 115 I CB 1.650 39.087 38.000 -0.939 0.000 1.343 115 I HN 0.409 nan 8.210 nan 0.000 0.458 116 T N 7.005 121.426 114.554 -0.222 0.000 2.771 116 T HA 0.323 4.673 4.350 0.000 0.000 0.291 116 T C 1.343 176.080 174.700 0.062 0.000 0.954 116 T CA -0.386 61.717 62.100 0.004 0.000 1.045 116 T CB 1.350 70.269 68.868 0.086 0.000 0.917 116 T HN 0.423 nan 8.240 nan 0.000 0.484 117 L N 2.098 123.392 121.223 0.118 0.000 2.072 117 L HA 0.239 4.579 4.340 0.000 0.000 0.205 117 L C 0.534 177.637 176.870 0.389 0.000 1.079 117 L CA 1.048 55.962 54.840 0.122 0.000 0.752 117 L CB 0.044 42.035 42.059 -0.114 0.000 0.906 117 L HN 0.533 nan 8.230 nan 0.000 0.436 118 F N -0.904 119.138 119.950 0.152 0.000 2.577 118 F HA 0.295 4.823 4.527 0.000 0.000 0.344 118 F C -0.018 175.919 175.800 0.228 0.000 1.145 118 F CA -0.711 57.422 58.000 0.221 0.000 0.996 118 F CB 0.735 39.702 39.000 -0.056 0.000 1.248 118 F HN -0.103 nan 8.300 nan 0.000 0.447 119 H N 6.615 125.604 119.070 -0.136 0.000 2.474 119 H HA 0.213 4.769 4.556 0.000 0.000 0.250 119 H C -0.610 174.530 175.328 -0.314 0.000 1.307 119 H CA -0.049 55.877 56.048 -0.203 0.000 1.058 119 H CB 0.057 29.735 29.762 -0.141 0.000 1.693 119 H HN 0.787 nan 8.280 nan 0.000 0.552 120 W N -0.432 120.487 121.300 -0.635 0.000 1.131 120 W HA -0.251 4.409 4.660 0.000 0.000 0.231 120 W C 0.098 176.419 176.519 -0.330 0.000 0.958 120 W CA 0.819 57.892 57.345 -0.454 0.000 0.376 120 W CB -2.051 27.246 29.460 -0.271 0.000 1.959 120 W HN 0.581 nan 8.180 nan 0.000 1.226 121 D N 1.723 122.032 120.400 -0.152 0.000 2.885 121 D HA 0.337 4.977 4.640 0.000 0.000 0.234 121 D C 0.458 176.749 176.300 -0.015 0.000 1.129 121 D CA -0.143 53.870 54.000 0.022 0.000 0.991 121 D CB -0.743 40.108 40.800 0.086 0.000 1.137 121 D HN 0.140 nan 8.370 nan 0.000 0.459 122 L N 0.716 121.982 121.223 0.072 0.000 2.540 122 L HA 0.211 4.551 4.340 0.000 0.000 0.276 122 L C -2.365 174.434 176.870 -0.118 0.000 1.212 122 L CA -1.169 53.760 54.840 0.149 0.000 0.893 122 L CB 0.182 42.398 42.059 0.262 0.000 1.138 122 L HN -0.047 nan 8.230 nan 0.000 0.491 123 P HA -0.007 nan 4.420 nan 0.000 0.264 123 P C -0.024 177.155 177.300 -0.203 0.000 1.193 123 P CA 0.181 63.086 63.100 -0.326 0.000 0.763 123 P CB 0.690 32.060 31.700 -0.551 0.000 0.810 124 E N 3.588 123.711 120.200 -0.128 0.000 2.153 124 E HA -0.156 4.194 4.350 0.000 0.000 0.194 124 E C 2.147 178.703 176.600 -0.073 0.000 0.988 124 E CA 2.101 58.456 56.400 -0.074 0.000 0.811 124 E CB -1.012 28.655 29.700 -0.056 0.000 0.746 124 E HN 0.561 nan 8.360 nan 0.000 0.466 125 G N 0.777 109.508 108.800 -0.114 0.000 2.469 125 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 125 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 125 G C 1.536 176.310 174.900 -0.211 0.000 1.150 125 G CA 1.139 46.162 45.100 -0.128 0.000 0.763 125 G HN 0.334 nan 8.290 nan 0.000 0.561 126 L N -0.740 120.314 121.223 -0.281 0.000 2.109 126 L HA 0.014 4.354 4.340 0.000 0.000 0.207 126 L C 2.582 179.134 176.870 -0.529 0.000 1.086 126 L CA 1.161 55.689 54.840 -0.520 0.000 0.760 126 L CB -0.554 41.288 42.059 -0.362 0.000 0.910 126 L HN 0.274 nan 8.230 nan 0.000 0.437 127 H N 0.239 119.123 119.070 -0.311 0.000 2.319 127 H HA -0.184 4.372 4.556 0.000 0.000 0.299 127 H C 2.373 177.593 175.328 -0.181 0.000 1.092 127 H CA 1.780 57.710 56.048 -0.197 0.000 1.302 127 H CB 0.194 29.877 29.762 -0.132 0.000 1.373 127 H HN 0.160 nan 8.280 nan 0.000 0.497 128 Q N 0.231 119.913 119.800 -0.196 0.000 2.079 128 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 128 Q C 2.564 178.446 176.000 -0.197 0.000 0.974 128 Q CA 1.355 57.045 55.803 -0.188 0.000 0.840 128 Q CB -0.341 28.343 28.738 -0.090 0.000 0.898 128 Q HN 0.510 nan 8.270 nan 0.000 0.430 129 R N 0.059 120.408 120.500 -0.251 0.000 2.073 129 R HA -0.168 4.172 4.340 0.000 0.000 0.234 129 R C 1.042 177.301 176.300 -0.068 0.000 1.134 129 R CA 1.882 57.874 56.100 -0.181 0.000 0.952 129 R CB 0.079 30.248 30.300 -0.219 0.000 0.850 129 R HN 0.444 nan 8.270 nan 0.000 0.433 130 Y N -4.528 115.754 120.300 -0.029 0.000 2.830 130 Y HA 0.457 5.007 4.550 0.000 0.000 0.255 130 Y C 0.433 176.307 175.900 -0.042 0.000 1.130 130 Y CA -0.257 57.831 58.100 -0.019 0.000 1.217 130 Y CB 0.680 39.155 38.460 0.025 0.000 1.296 130 Y HN 0.184 nan 8.280 nan 0.000 0.571 131 G N 0.485 109.258 108.800 -0.046 0.000 2.141 131 G HA2 0.003 3.963 3.960 0.000 0.000 0.242 131 G HA3 0.003 3.963 3.960 0.000 0.000 0.242 131 G C 1.191 176.121 174.900 0.050 0.000 0.982 131 G CA 0.270 45.326 45.100 -0.073 0.000 0.662 131 G HN 1.577 nan 8.290 nan 0.000 0.527 132 G N 0.133 108.964 108.800 0.051 0.000 2.660 132 G HA2 -0.349 3.611 3.960 0.000 0.000 0.321 132 G HA3 -0.349 3.611 3.960 0.000 0.000 0.321 132 G C 1.295 176.257 174.900 0.103 0.000 1.246 132 G CA 1.109 46.289 45.100 0.133 0.000 1.000 132 G HN 1.299 nan 8.290 nan 0.000 0.550 133 L N 0.750 121.847 121.223 -0.210 0.000 2.349 133 L HA 0.044 4.384 4.340 0.000 0.000 0.220 133 L C 2.729 179.390 176.870 -0.347 0.000 1.130 133 L CA 0.754 55.251 54.840 -0.573 0.000 0.791 133 L CB -0.443 41.267 42.059 -0.581 0.000 0.918 133 L HN 0.398 nan 8.230 nan 0.000 0.444 134 L N -0.992 120.123 121.223 -0.179 0.000 2.492 134 L HA 0.000 4.340 4.340 0.000 0.000 0.223 134 L C 1.079 177.935 176.870 -0.023 0.000 1.132 134 L CA 0.117 54.873 54.840 -0.140 0.000 0.850 134 L CB -0.328 41.681 42.059 -0.084 0.000 0.966 134 L HN 0.247 nan 8.230 nan 0.000 0.454 135 N N 0.932 119.671 118.700 0.065 0.000 2.420 135 N HA 0.033 4.773 4.740 0.000 0.000 0.249 135 N C 0.879 176.429 175.510 0.067 0.000 1.033 135 N CA 0.073 53.166 53.050 0.070 0.000 0.944 135 N CB 1.128 39.663 38.487 0.079 0.000 1.113 135 N HN 0.090 nan 8.380 nan 0.000 0.502 136 R N 2.017 122.543 120.500 0.042 0.000 2.237 136 R HA -0.023 4.317 4.340 0.000 0.000 0.219 136 R C 0.757 177.087 176.300 0.050 0.000 1.080 136 R CA 1.402 57.544 56.100 0.069 0.000 0.995 136 R CB 0.422 30.759 30.300 0.062 0.000 0.875 136 R HN 0.492 nan 8.270 nan 0.000 0.462 137 T N -0.310 114.239 114.554 -0.008 0.000 3.044 137 T HA 0.070 4.420 4.350 0.000 0.000 0.237 137 T C 1.235 175.882 174.700 -0.088 0.000 1.001 137 T CA 0.167 62.246 62.100 -0.034 0.000 1.160 137 T CB 0.090 68.929 68.868 -0.049 0.000 0.889 137 T HN 0.088 nan 8.240 nan 0.000 0.442 138 E N 1.213 121.271 120.200 -0.236 0.000 2.072 138 E HA 0.021 4.371 4.350 0.000 0.000 0.190 138 E C 1.843 178.304 176.600 -0.230 0.000 0.982 138 E CA 0.748 56.885 56.400 -0.438 0.000 0.803 138 E CB -0.496 28.442 29.700 -1.272 0.000 0.755 138 E HN 0.423 nan 8.360 nan 0.000 0.453 139 F N 2.000 121.834 119.950 -0.194 0.000 2.102 139 F HA -0.088 4.439 4.527 0.000 0.000 0.298 139 F C -0.918 175.012 175.800 0.217 0.000 1.105 139 F CA 1.141 59.230 58.000 0.149 0.000 1.239 139 F CB -1.198 37.921 39.000 0.198 0.000 0.991 139 F HN 0.042 nan 8.300 nan 0.000 0.474 140 P HA -0.161 nan 4.420 nan 0.000 0.218 140 P C 2.014 179.281 177.300 -0.055 0.000 1.148 140 P CA 1.673 64.723 63.100 -0.084 0.000 0.822 140 P CB -0.132 31.590 31.700 0.035 0.000 0.784 141 L N -0.839 120.364 121.223 -0.032 0.000 2.093 141 L HA -0.135 4.205 4.340 0.000 0.000 0.208 141 L C 1.883 178.759 176.870 0.009 0.000 1.085 141 L CA 1.406 56.238 54.840 -0.013 0.000 0.755 141 L CB -0.902 41.152 42.059 -0.008 0.000 0.904 141 L HN -0.033 nan 8.230 nan 0.000 0.435 142 D N -0.337 120.102 120.400 0.065 0.000 2.149 142 D HA -0.162 4.478 4.640 0.000 0.000 0.201 142 D C 1.892 178.289 176.300 0.161 0.000 0.972 142 D CA 0.974 55.101 54.000 0.212 0.000 0.835 142 D CB -0.026 41.040 40.800 0.443 0.000 0.966 142 D HN 0.166 nan 8.370 nan 0.000 0.476 143 F N 1.888 121.719 119.950 -0.198 0.000 2.146 143 F HA -0.084 4.443 4.527 0.000 0.000 0.298 143 F C 2.262 177.845 175.800 -0.362 0.000 1.096 143 F CA 1.318 59.075 58.000 -0.405 0.000 1.275 143 F CB -0.067 38.590 39.000 -0.570 0.000 1.008 143 F HN -0.129 nan 8.300 nan 0.000 0.480 144 E N 0.193 120.246 120.200 -0.245 0.000 2.070 144 E HA -0.322 4.028 4.350 0.000 0.000 0.197 144 E C 2.247 178.616 176.600 -0.385 0.000 1.004 144 E CA 1.488 57.702 56.400 -0.311 0.000 0.805 144 E CB -0.594 29.036 29.700 -0.117 0.000 0.744 144 E HN 0.524 nan 8.360 nan 0.000 0.451 145 N N -0.234 118.325 118.700 -0.235 0.000 2.104 145 N HA -0.240 4.500 4.740 0.000 0.000 0.190 145 N C 2.045 177.369 175.510 -0.309 0.000 1.024 145 N CA 1.551 54.487 53.050 -0.190 0.000 0.853 145 N CB -0.356 38.105 38.487 -0.043 0.000 1.008 145 N HN 0.362 nan 8.380 nan 0.000 0.424 146 Y N 1.200 121.168 120.300 -0.552 0.000 2.128 146 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 146 Y C 2.478 177.801 175.900 -0.961 0.000 1.154 146 Y CA 2.027 59.664 58.100 -0.772 0.000 1.149 146 Y CB -0.421 37.249 38.460 -1.316 0.000 0.976 146 Y HN 0.168 nan 8.280 nan 0.000 0.505 147 A N 1.185 123.094 122.820 -1.518 0.000 1.865 147 A HA -0.251 4.069 4.320 0.000 0.000 0.217 147 A C 2.231 178.679 177.584 -1.893 0.000 1.191 147 A CA 2.114 53.005 52.037 -1.909 0.000 0.623 147 A CB -0.790 17.212 19.000 -1.662 0.000 0.826 147 A HN 0.598 nan 8.150 nan 0.000 0.444 148 R N -0.826 119.000 120.500 -1.124 0.000 2.105 148 R HA -0.087 4.253 4.340 0.000 0.000 0.239 148 R C 2.005 177.955 176.300 -0.583 0.000 1.135 148 R CA 1.368 57.036 56.100 -0.719 0.000 0.967 148 R CB -0.601 29.554 30.300 -0.242 0.000 0.861 148 R HN 0.400 nan 8.270 nan 0.000 0.442 149 V N 0.970 120.585 119.914 -0.498 0.000 2.343 149 V HA -0.273 3.847 4.120 0.000 0.000 0.247 149 V C 2.296 178.184 176.094 -0.343 0.000 1.051 149 V CA 1.575 63.697 62.300 -0.296 0.000 1.036 149 V CB -0.292 31.431 31.823 -0.166 0.000 0.654 149 V HN 0.292 nan 8.190 nan 0.000 0.451 150 M N -1.253 117.973 119.600 -0.624 0.000 2.200 150 M HA -0.018 4.462 4.480 0.000 0.000 0.265 150 M C 2.173 178.254 176.300 -0.366 0.000 1.066 150 M CA 1.533 56.545 55.300 -0.481 0.000 1.127 150 M CB -1.279 30.918 32.600 -0.672 0.000 1.379 150 M HN 0.304 nan 8.290 nan 0.000 0.420 151 F N 0.555 120.035 119.950 -0.784 0.000 2.134 151 F HA -0.124 4.403 4.527 0.000 0.000 0.299 151 F C 2.675 178.192 175.800 -0.472 0.000 1.097 151 F CA 1.137 58.605 58.000 -0.886 0.000 1.264 151 F CB -1.356 36.568 39.000 -1.794 0.000 1.001 151 F HN 0.146 nan 8.300 nan 0.000 0.479 152 R N 0.021 120.404 120.500 -0.196 0.000 2.081 152 R HA -0.068 4.272 4.340 0.000 0.000 0.235 152 R C 2.321 178.692 176.300 0.118 0.000 1.131 152 R CA 1.295 57.473 56.100 0.131 0.000 0.960 152 R CB -0.495 29.879 30.300 0.124 0.000 0.856 152 R HN 0.223 nan 8.270 nan 0.000 0.436 153 A N -0.141 122.719 122.820 0.066 0.000 2.016 153 A HA 0.053 4.373 4.320 0.000 0.000 0.217 153 A C 1.037 178.711 177.584 0.150 0.000 1.162 153 A CA 0.734 52.835 52.037 0.106 0.000 0.662 153 A CB 0.161 19.221 19.000 0.099 0.000 0.812 153 A HN 0.241 nan 8.150 nan 0.000 0.450 154 L N 0.427 121.771 121.223 0.201 0.000 2.784 154 L HA 0.232 4.572 4.340 0.000 0.000 0.241 154 L C -1.776 175.256 176.870 0.269 0.000 1.352 154 L CA -1.192 53.791 54.840 0.239 0.000 0.911 154 L CB 1.169 43.409 42.059 0.302 0.000 1.227 154 L HN 0.144 nan 8.230 nan 0.000 0.501 155 P HA -0.146 nan 4.420 nan 0.000 0.222 155 P C 0.965 178.351 177.300 0.144 0.000 1.147 155 P CA 1.112 64.335 63.100 0.205 0.000 0.790 155 P CB 0.311 32.106 31.700 0.158 0.000 0.780 156 K N -0.455 119.998 120.400 0.089 0.000 2.366 156 K HA 0.079 4.399 4.320 0.000 0.000 0.198 156 K C 0.717 177.298 176.600 -0.031 0.000 1.044 156 K CA 0.166 56.469 56.287 0.027 0.000 0.973 156 K CB -0.054 32.449 32.500 0.005 0.000 0.767 156 K HN 0.045 nan 8.250 nan 0.000 0.475 157 V N 2.055 121.937 119.914 -0.054 0.000 2.614 157 V HA 0.044 4.164 4.120 0.000 0.000 0.291 157 V C 1.094 177.054 176.094 -0.224 0.000 1.049 157 V CA 0.124 62.249 62.300 -0.293 0.000 1.038 157 V CB 1.249 32.673 31.823 -0.665 0.000 0.980 157 V HN 0.248 nan 8.190 nan 0.000 0.481 158 R N 2.259 122.541 120.500 -0.363 0.000 2.531 158 R HA 0.282 4.622 4.340 0.000 0.000 0.316 158 R C -0.406 175.658 176.300 -0.392 0.000 0.955 158 R CA -0.079 55.895 56.100 -0.210 0.000 1.120 158 R CB 0.412 30.629 30.300 -0.138 0.000 1.361 158 R HN 0.621 nan 8.270 nan 0.000 0.534 159 N N 0.161 118.395 118.700 -0.776 0.000 2.540 159 N HA 0.198 4.938 4.740 0.000 0.000 0.275 159 N C -1.321 173.677 175.510 -0.854 0.000 1.053 159 N CA -0.187 52.307 53.050 -0.928 0.000 0.876 159 N CB 1.288 38.673 38.487 -1.836 0.000 1.284 159 N HN -0.072 nan 8.380 nan 0.000 0.518 160 W N 2.003 123.092 121.300 -0.351 0.000 2.761 160 W HA 0.631 5.291 4.660 0.000 0.000 0.340 160 W C -0.016 176.489 176.519 -0.023 0.000 1.072 160 W CA -0.609 56.588 57.345 -0.246 0.000 1.215 160 W CB 1.594 30.835 29.460 -0.365 0.000 1.420 160 W HN 0.176 nan 8.180 nan 0.000 0.519 161 I N 2.192 122.922 120.570 0.266 0.000 2.466 161 I HA 0.197 4.367 4.170 0.000 0.000 0.289 161 I C 1.133 177.370 176.117 0.201 0.000 1.026 161 I CA -0.445 60.991 61.300 0.227 0.000 1.078 161 I CB 2.300 40.402 38.000 0.171 0.000 1.249 161 I HN 0.628 nan 8.210 nan 0.000 0.429 162 T N 2.881 117.569 114.554 0.224 0.000 2.623 162 T HA 0.118 4.468 4.350 0.000 0.000 0.254 162 T C 0.340 175.075 174.700 0.058 0.000 1.075 162 T CA 1.043 63.295 62.100 0.254 0.000 1.177 162 T CB -0.123 69.049 68.868 0.507 0.000 0.869 162 T HN 0.201 nan 8.240 nan 0.000 0.403 163 F N 1.822 121.858 119.950 0.144 0.000 2.508 163 F HA 0.546 5.074 4.527 0.000 0.000 0.325 163 F C 0.011 175.831 175.800 0.034 0.000 1.090 163 F CA -1.383 56.690 58.000 0.121 0.000 0.945 163 F CB 1.574 40.530 39.000 -0.073 0.000 1.156 163 F HN 0.164 nan 8.300 nan 0.000 0.463 164 N N 1.855 120.673 118.700 0.197 0.000 2.422 164 N HA 0.211 4.951 4.740 0.000 0.000 0.266 164 N C -1.035 174.553 175.510 0.130 0.000 1.007 164 N CA -0.138 52.882 53.050 -0.050 0.000 0.941 164 N CB 0.378 38.467 38.487 -0.662 0.000 1.115 164 N HN 0.655 nan 8.380 nan 0.000 0.492 165 E N 1.911 122.138 120.200 0.045 0.000 2.240 165 E HA -0.171 4.179 4.350 0.000 0.000 0.194 165 E C -1.764 174.780 176.600 -0.093 0.000 1.385 165 E CA -0.117 56.310 56.400 0.045 0.000 0.686 165 E CB -0.545 29.292 29.700 0.228 0.000 1.125 165 E HN 0.661 nan 8.360 nan 0.000 0.359 166 P HA -0.230 nan 4.420 nan 0.000 0.217 166 P C 1.546 178.522 177.300 -0.541 0.000 1.148 166 P CA 1.048 63.755 63.100 -0.655 0.000 0.828 166 P CB 0.072 30.921 31.700 -1.419 0.000 0.783 167 L N -0.576 120.398 121.223 -0.414 0.000 2.043 167 L HA -0.222 4.118 4.340 0.000 0.000 0.212 167 L C 2.165 178.959 176.870 -0.127 0.000 1.075 167 L CA 1.974 56.805 54.840 -0.016 0.000 0.752 167 L CB -0.808 41.452 42.059 0.334 0.000 0.891 167 L HN -0.008 nan 8.230 nan 0.000 0.432 168 C N -0.919 118.232 119.300 -0.248 0.000 2.440 168 C HA -0.091 4.369 4.460 0.000 0.000 0.278 168 C C 2.950 177.554 174.990 -0.642 0.000 1.295 168 C CA 1.026 59.746 59.018 -0.496 0.000 1.738 168 C CB -0.935 26.439 27.740 -0.610 0.000 1.987 168 C HN 0.611 nan 8.230 nan 0.000 0.492 169 S N 0.973 116.314 115.700 -0.598 0.000 2.382 169 S HA -0.090 4.380 4.470 0.000 0.000 0.228 169 S C 2.123 176.652 174.600 -0.118 0.000 1.027 169 S CA 1.461 59.444 58.200 -0.361 0.000 0.991 169 S CB -0.328 62.790 63.200 -0.137 0.000 0.823 169 S HN 0.735 nan 8.310 nan 0.000 0.469 170 A N 1.100 123.843 122.820 -0.127 0.000 1.850 170 A HA 0.179 4.499 4.320 0.000 0.000 0.212 170 A C 2.057 179.612 177.584 -0.048 0.000 1.208 170 A CA 0.728 52.746 52.037 -0.030 0.000 0.609 170 A CB -0.559 18.458 19.000 0.027 0.000 0.860 170 A HN 0.413 nan 8.150 nan 0.000 0.448 171 I N -0.090 120.409 120.570 -0.118 0.000 2.206 171 I HA -0.074 4.096 4.170 0.000 0.000 0.239 171 I C -0.735 175.214 176.117 -0.280 0.000 1.078 171 I CA 0.934 62.104 61.300 -0.216 0.000 1.367 171 I CB -0.995 36.886 38.000 -0.199 0.000 1.078 171 I HN 0.168 nan 8.210 nan 0.000 0.413 172 P HA -0.114 nan 4.420 nan 0.000 0.218 172 P C 1.483 178.546 177.300 -0.395 0.000 1.148 172 P CA 1.567 64.346 63.100 -0.535 0.000 0.822 172 P CB -0.191 30.823 31.700 -1.143 0.000 0.784 173 G N -2.450 106.142 108.800 -0.345 0.000 2.430 173 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 173 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 173 G C 0.718 175.194 174.900 -0.706 0.000 1.146 173 G CA 0.564 45.354 45.100 -0.517 0.000 0.793 173 G HN 0.284 nan 8.290 nan 0.000 0.537 174 Y N -1.141 119.007 120.300 -0.253 0.000 2.540 174 Y HA 0.311 4.861 4.550 0.000 0.000 0.257 174 Y C 2.358 178.131 175.900 -0.212 0.000 1.090 174 Y CA -0.025 57.950 58.100 -0.209 0.000 1.242 174 Y CB 0.765 39.106 38.460 -0.199 0.000 1.325 174 Y HN 0.156 nan 8.280 nan 0.000 0.544 175 G N -0.139 108.588 108.800 -0.123 0.000 2.729 175 G HA2 -0.088 3.872 3.960 0.000 0.000 0.211 175 G HA3 -0.088 3.872 3.960 0.000 0.000 0.211 175 G C 1.589 176.408 174.900 -0.136 0.000 1.182 175 G CA 0.791 45.794 45.100 -0.161 0.000 0.851 175 G HN 0.276 nan 8.290 nan 0.000 0.607 176 S N -0.577 115.025 115.700 -0.163 0.000 2.503 176 S HA 0.352 4.822 4.470 0.000 0.000 0.217 176 S C 1.890 176.423 174.600 -0.112 0.000 0.999 176 S CA 1.140 59.260 58.200 -0.133 0.000 0.914 176 S CB 0.170 63.277 63.200 -0.155 0.000 0.782 176 S HN 1.622 nan 8.310 nan 0.000 0.520 177 G N 1.618 110.327 108.800 -0.152 0.000 2.168 177 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 177 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 177 G C 0.844 175.742 174.900 -0.002 0.000 0.997 177 G CA 1.033 46.064 45.100 -0.116 0.000 0.708 177 G HN 1.028 nan 8.290 nan 0.000 0.520 178 T N -3.217 111.316 114.554 -0.034 0.000 3.023 178 T HA 0.458 4.808 4.350 0.000 0.000 0.266 178 T C 0.786 175.733 174.700 0.411 0.000 1.093 178 T CA 0.740 62.934 62.100 0.155 0.000 1.129 178 T CB 0.173 69.050 68.868 0.016 0.000 0.899 178 T HN 0.257 nan 8.240 nan 0.000 0.491 179 F N 1.594 121.352 119.950 -0.319 0.000 2.556 179 F HA 0.782 5.310 4.527 0.000 0.000 0.327 179 F C 0.611 175.410 175.800 -1.669 0.000 1.059 179 F CA -2.817 54.742 58.000 -0.736 0.000 0.953 179 F CB 1.069 39.833 39.000 -0.393 0.000 1.227 179 F HN 0.145 nan 8.300 nan 0.000 0.478 180 A N 3.412 124.743 122.820 -2.482 0.000 2.561 180 A HA 0.261 4.581 4.320 0.000 0.000 0.234 180 A C -1.749 175.131 177.584 -1.174 0.000 1.055 180 A CA -0.621 50.160 52.037 -2.094 0.000 0.756 180 A CB -0.589 17.123 19.000 -2.146 0.000 0.986 180 A HN 0.519 nan 8.150 nan 0.000 0.505 181 P HA 0.122 nan 4.420 nan 0.000 0.255 181 P C 0.772 177.732 177.300 -0.567 0.000 1.301 181 P CA 0.926 63.519 63.100 -0.845 0.000 0.817 181 P CB 0.017 31.197 31.700 -0.868 0.000 1.259 182 G N 0.485 108.902 108.800 -0.638 0.000 2.147 182 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 182 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 182 G C 0.089 174.888 174.900 -0.168 0.000 1.005 182 G CA -0.387 44.597 45.100 -0.194 0.000 0.713 182 G HN 0.360 nan 8.290 nan 0.000 0.515 183 R N -0.446 119.871 120.500 -0.305 0.000 2.528 183 R HA 0.649 4.989 4.340 0.000 0.000 0.271 183 R C 0.156 176.380 176.300 -0.127 0.000 1.056 183 R CA -0.268 55.726 56.100 -0.176 0.000 1.117 183 R CB 0.730 30.939 30.300 -0.151 0.000 1.085 183 R HN 0.376 nan 8.270 nan 0.000 0.530 184 Q N 0.716 120.478 119.800 -0.062 0.000 2.275 184 Q HA 0.377 4.717 4.340 0.000 0.000 0.266 184 Q C -1.445 174.537 176.000 -0.030 0.000 1.002 184 Q CA -0.462 55.309 55.803 -0.053 0.000 0.761 184 Q CB 2.452 31.162 28.738 -0.046 0.000 1.255 184 Q HN 0.526 nan 8.270 nan 0.000 0.446 185 S N 0.122 115.801 115.700 -0.036 0.000 2.542 185 S HA 0.271 4.741 4.470 0.000 0.000 0.276 185 S C 0.377 174.956 174.600 -0.035 0.000 1.148 185 S CA -0.297 57.889 58.200 -0.023 0.000 0.886 185 S CB 1.424 64.621 63.200 -0.005 0.000 1.109 185 S HN 0.648 nan 8.310 nan 0.000 0.458 186 T N 0.455 115.012 114.554 0.005 0.000 3.148 186 T HA 0.121 4.471 4.350 0.000 0.000 0.253 186 T C 1.336 176.125 174.700 0.149 0.000 1.134 186 T CA 1.110 63.248 62.100 0.063 0.000 1.051 186 T CB -0.324 68.583 68.868 0.064 0.000 0.959 186 T HN 0.750 nan 8.240 nan 0.000 0.525 187 S N 0.489 116.235 115.700 0.077 0.000 2.670 187 S HA 0.214 4.684 4.470 0.000 0.000 0.241 187 S C 1.671 176.272 174.600 0.002 0.000 1.077 187 S CA -0.297 57.989 58.200 0.143 0.000 0.899 187 S CB -0.127 63.122 63.200 0.082 0.000 0.835 187 S HN 0.447 nan 8.310 nan 0.000 0.481 188 E N 2.595 122.749 120.200 -0.077 0.000 2.097 188 E HA -0.092 4.259 4.350 0.000 0.000 0.196 188 E C -0.893 175.540 176.600 -0.278 0.000 1.000 188 E CA 1.654 57.972 56.400 -0.136 0.000 0.804 188 E CB -1.200 28.477 29.700 -0.038 0.000 0.740 188 E HN 0.487 nan 8.360 nan 0.000 0.454 189 P HA -0.177 nan 4.420 nan 0.000 0.216 189 P C 0.475 177.544 177.300 -0.384 0.000 1.150 189 P CA 1.265 64.041 63.100 -0.539 0.000 0.837 189 P CB -0.219 30.900 31.700 -0.969 0.000 0.786 190 W N -1.131 120.176 121.300 0.012 0.000 2.476 190 W HA -0.037 4.623 4.660 0.000 0.000 0.281 190 W C 2.232 178.762 176.519 0.018 0.000 1.230 190 W CA 0.798 58.146 57.345 0.005 0.000 1.287 190 W CB -1.855 27.488 29.460 -0.194 0.000 1.108 190 W HN -0.158 nan 8.180 nan 0.000 0.567 191 T N 0.878 115.483 114.554 0.086 0.000 2.708 191 T HA -0.198 4.152 4.350 0.000 0.000 0.266 191 T C 1.910 176.597 174.700 -0.022 0.000 1.037 191 T CA 1.657 63.763 62.100 0.009 0.000 1.146 191 T CB -0.771 68.058 68.868 -0.065 0.000 0.865 191 T HN -0.093 nan 8.240 nan 0.000 0.435 192 V N 1.470 121.285 119.914 -0.164 0.000 2.295 192 V HA -0.111 4.009 4.120 0.000 0.000 0.246 192 V C 2.903 178.915 176.094 -0.137 0.000 1.049 192 V CA 2.038 64.164 62.300 -0.290 0.000 1.024 192 V CB -1.396 30.080 31.823 -0.578 0.000 0.648 192 V HN 0.611 nan 8.190 nan 0.000 0.447 193 G N -1.244 107.585 108.800 0.049 0.000 2.440 193 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 193 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 193 G C 1.448 176.441 174.900 0.154 0.000 1.154 193 G CA 1.425 46.601 45.100 0.125 0.000 0.767 193 G HN 0.646 nan 8.290 nan 0.000 0.552 194 H N 1.008 120.155 119.070 0.130 0.000 2.353 194 H HA -0.020 4.536 4.556 0.000 0.000 0.300 194 H C 2.517 177.854 175.328 0.014 0.000 1.090 194 H CA 1.896 58.001 56.048 0.095 0.000 1.327 194 H CB 0.049 29.828 29.762 0.030 0.000 1.383 194 H HN 0.242 nan 8.280 nan 0.000 0.508 195 N N 0.027 118.747 118.700 0.034 0.000 2.270 195 N HA -0.084 4.656 4.740 0.000 0.000 0.181 195 N C 2.048 177.549 175.510 -0.015 0.000 1.016 195 N CA 1.093 54.162 53.050 0.032 0.000 0.870 195 N CB -0.115 38.405 38.487 0.054 0.000 0.979 195 N HN 0.431 nan 8.380 nan 0.000 0.431 196 I N 0.951 121.384 120.570 -0.228 0.000 2.179 196 I HA -0.239 3.931 4.170 0.000 0.000 0.242 196 I C 2.095 177.909 176.117 -0.504 0.000 1.088 196 I CA 0.864 61.793 61.300 -0.619 0.000 1.357 196 I CB -0.210 37.208 38.000 -0.970 0.000 1.051 196 I HN 0.064 nan 8.210 nan 0.000 0.409 197 L N -0.052 121.015 121.223 -0.260 0.000 2.012 197 L HA -0.240 4.100 4.340 0.000 0.000 0.210 197 L C 2.583 179.453 176.870 -0.001 0.000 1.073 197 L CA 1.286 56.065 54.840 -0.103 0.000 0.748 197 L CB -0.558 41.505 42.059 0.007 0.000 0.891 197 L HN 0.108 nan 8.230 nan 0.000 0.431 198 V N -0.191 119.694 119.914 -0.047 0.000 2.343 198 V HA -0.284 3.836 4.120 0.000 0.000 0.247 198 V C 2.728 178.860 176.094 0.063 0.000 1.051 198 V CA 1.718 64.027 62.300 0.015 0.000 1.036 198 V CB -0.934 30.885 31.823 -0.006 0.000 0.654 198 V HN 0.491 nan 8.190 nan 0.000 0.451 199 A N 0.044 122.906 122.820 0.070 0.000 1.883 199 A HA -0.346 3.974 4.320 0.000 0.000 0.217 199 A C 2.118 179.872 177.584 0.282 0.000 1.186 199 A CA 2.570 54.687 52.037 0.134 0.000 0.624 199 A CB -0.995 18.039 19.000 0.057 0.000 0.822 199 A HN 0.804 nan 8.150 nan 0.000 0.444 200 H N -0.533 118.631 119.070 0.156 0.000 2.289 200 H HA -0.082 4.474 4.556 0.000 0.000 0.296 200 H C 2.121 177.535 175.328 0.142 0.000 1.091 200 H CA 2.472 58.660 56.048 0.234 0.000 1.274 200 H CB -0.712 29.084 29.762 0.057 0.000 1.364 200 H HN 0.325 nan 8.280 nan 0.000 0.490 201 G N 0.254 109.044 108.800 -0.016 0.000 2.440 201 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 201 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 201 G C 1.760 176.622 174.900 -0.062 0.000 1.154 201 G CA 0.791 45.838 45.100 -0.088 0.000 0.767 201 G HN 0.409 nan 8.290 nan 0.000 0.552 202 R N 0.501 121.008 120.500 0.011 0.000 2.083 202 R HA -0.026 4.314 4.340 0.000 0.000 0.237 202 R C 3.020 179.323 176.300 0.005 0.000 1.137 202 R CA 1.274 57.384 56.100 0.016 0.000 0.951 202 R CB -0.453 29.869 30.300 0.036 0.000 0.851 202 R HN 0.361 nan 8.270 nan 0.000 0.434 203 A N 0.661 123.500 122.820 0.032 0.000 1.930 203 A HA -0.081 4.239 4.320 0.000 0.000 0.217 203 A C 2.371 179.974 177.584 0.032 0.000 1.175 203 A CA 1.146 53.179 52.037 -0.007 0.000 0.627 203 A CB -0.371 18.624 19.000 -0.008 0.000 0.815 203 A HN 0.109 nan 8.150 nan 0.000 0.443 204 V N 0.200 120.059 119.914 -0.091 0.000 2.307 204 V HA -0.254 3.866 4.120 0.000 0.000 0.245 204 V C 2.522 178.599 176.094 -0.027 0.000 1.045 204 V CA 2.319 64.554 62.300 -0.108 0.000 1.024 204 V CB -0.610 31.041 31.823 -0.287 0.000 0.651 204 V HN 0.684 nan 8.190 nan 0.000 0.449 205 K N 0.224 120.599 120.400 -0.041 0.000 2.074 205 K HA -0.236 4.085 4.320 0.000 0.000 0.209 205 K C 2.179 178.782 176.600 0.005 0.000 1.048 205 K CA 1.756 58.029 56.287 -0.023 0.000 0.926 205 K CB -0.361 32.125 32.500 -0.024 0.000 0.713 205 K HN 0.430 nan 8.250 nan 0.000 0.444 206 A N 0.390 123.243 122.820 0.054 0.000 1.877 206 A HA -0.217 4.103 4.320 0.000 0.000 0.216 206 A C 2.087 179.770 177.584 0.165 0.000 1.186 206 A CA 1.623 53.740 52.037 0.134 0.000 0.620 206 A CB -1.005 18.105 19.000 0.183 0.000 0.822 206 A HN 0.591 nan 8.150 nan 0.000 0.443 207 Y N 0.540 120.785 120.300 -0.092 0.000 2.097 207 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 207 Y C 2.551 178.334 175.900 -0.195 0.000 1.152 207 Y CA 2.217 60.052 58.100 -0.441 0.000 1.136 207 Y CB -0.322 37.626 38.460 -0.853 0.000 0.975 207 Y HN 0.252 nan 8.280 nan 0.000 0.498 208 R N -0.196 120.202 120.500 -0.170 0.000 2.092 208 R HA -0.138 4.202 4.340 0.000 0.000 0.231 208 R C 1.652 177.827 176.300 -0.209 0.000 1.119 208 R CA 1.585 57.565 56.100 -0.200 0.000 0.970 208 R CB -0.261 30.000 30.300 -0.066 0.000 0.864 208 R HN 0.374 nan 8.270 nan 0.000 0.440 209 D N -0.133 120.179 120.400 -0.147 0.000 2.162 209 D HA -0.071 4.569 4.640 0.000 0.000 0.203 209 D C 0.933 177.109 176.300 -0.207 0.000 0.967 209 D CA 1.131 55.047 54.000 -0.140 0.000 0.840 209 D CB 0.043 40.790 40.800 -0.088 0.000 0.972 209 D HN 0.107 nan 8.370 nan 0.000 0.482 210 D N -1.823 118.428 120.400 -0.247 0.000 2.449 210 D HA 0.132 4.772 4.640 0.000 0.000 0.210 210 D C 0.850 176.603 176.300 -0.912 0.000 1.094 210 D CA 0.121 53.817 54.000 -0.506 0.000 0.846 210 D CB 0.511 41.006 40.800 -0.508 0.000 1.003 210 D HN 0.196 nan 8.370 nan 0.000 0.504 211 F N 0.472 120.182 119.950 -0.401 0.000 2.729 211 F HA 0.239 4.766 4.527 0.000 0.000 0.304 211 F C 1.012 176.444 175.800 -0.614 0.000 1.008 211 F CA -0.427 57.293 58.000 -0.467 0.000 1.188 211 F CB 0.587 39.285 39.000 -0.505 0.000 0.980 211 F HN -0.374 nan 8.300 nan 0.000 0.627 212 K N 2.805 122.732 120.400 -0.788 0.000 2.448 212 K HA 0.149 4.469 4.320 0.000 0.000 0.278 212 K C -2.394 174.049 176.600 -0.262 0.000 1.009 212 K CA -1.488 54.409 56.287 -0.650 0.000 0.995 212 K CB 0.298 32.427 32.500 -0.618 0.000 0.917 212 K HN -0.178 nan 8.250 nan 0.000 0.481 213 P HA -0.016 nan 4.420 nan 0.000 0.269 213 P C -0.301 176.957 177.300 -0.069 0.000 1.209 213 P CA -0.060 62.998 63.100 -0.070 0.000 0.776 213 P CB 0.921 32.610 31.700 -0.018 0.000 0.876 214 A N 1.754 124.538 122.820 -0.061 0.000 1.978 214 A HA -0.023 4.297 4.320 0.000 0.000 0.220 214 A C 0.988 178.555 177.584 -0.028 0.000 1.170 214 A CA 2.042 54.049 52.037 -0.051 0.000 0.636 214 A CB -0.740 18.233 19.000 -0.045 0.000 0.810 214 A HN 0.690 nan 8.150 nan 0.000 0.448 215 S N -4.596 111.095 115.700 -0.015 0.000 2.588 215 S HA 0.619 5.089 4.470 0.000 0.000 0.269 215 S C 0.092 174.699 174.600 0.012 0.000 1.157 215 S CA 0.396 58.598 58.200 0.002 0.000 0.824 215 S CB 0.966 64.168 63.200 0.003 0.000 1.126 215 S HN 2.254 nan 8.310 nan 0.000 0.464 216 G N 1.679 110.495 108.800 0.026 0.000 2.484 216 G HA2 -0.031 3.929 3.960 0.000 0.000 0.225 216 G HA3 -0.031 3.929 3.960 0.000 0.000 0.225 216 G C -0.769 174.159 174.900 0.046 0.000 1.250 216 G CA 0.173 45.293 45.100 0.033 0.000 0.926 216 G HN 1.097 nan 8.290 nan 0.000 0.581 217 D N 1.384 121.808 120.400 0.041 0.000 2.399 217 D HA 0.557 5.197 4.640 0.000 0.000 0.241 217 D C 0.667 177.004 176.300 0.062 0.000 1.133 217 D CA 1.966 55.991 54.000 0.042 0.000 0.890 217 D CB 0.695 41.504 40.800 0.014 0.000 1.201 217 D HN 2.001 nan 8.370 nan 0.000 0.432 218 G N 2.128 110.979 108.800 0.084 0.000 2.661 218 G HA2 0.356 4.316 3.960 0.000 0.000 0.262 218 G HA3 0.356 4.316 3.960 0.000 0.000 0.262 218 G C -1.314 173.743 174.900 0.261 0.000 1.310 218 G CA -0.427 44.792 45.100 0.198 0.000 1.160 218 G HN 0.646 nan 8.290 nan 0.000 0.598 219 Q N 1.356 121.277 119.800 0.202 0.000 2.435 219 Q HA 0.845 5.185 4.340 0.000 0.000 0.282 219 Q C -1.624 174.468 176.000 0.154 0.000 1.020 219 Q CA -1.277 54.671 55.803 0.242 0.000 0.820 219 Q CB 2.829 31.752 28.738 0.307 0.000 1.436 219 Q HN 0.938 nan 8.270 nan 0.000 0.395 220 I N 0.267 120.931 120.570 0.157 0.000 2.769 220 I HA 0.872 5.042 4.170 0.000 0.000 0.298 220 I C -1.109 174.868 176.117 -0.234 0.000 1.128 220 I CA -0.489 60.819 61.300 0.013 0.000 1.031 220 I CB 2.325 40.180 38.000 -0.241 0.000 1.235 220 I HN 0.948 nan 8.210 nan 0.000 0.423 221 G N 5.912 114.465 108.800 -0.412 0.000 2.559 221 G HA2 0.422 4.383 3.960 0.000 0.000 0.291 221 G HA3 0.422 4.383 3.960 0.000 0.000 0.291 221 G C -2.176 172.590 174.900 -0.223 0.000 1.424 221 G CA -0.622 44.095 45.100 -0.639 0.000 0.786 221 G HN 0.666 nan 8.290 nan 0.000 0.485 222 I N -0.303 120.137 120.570 -0.218 0.000 2.664 222 I HA 0.662 4.832 4.170 0.000 0.000 0.308 222 I C -0.463 175.554 176.117 -0.166 0.000 0.984 222 I CA -1.071 60.124 61.300 -0.175 0.000 1.213 222 I CB 1.967 39.677 38.000 -0.484 0.000 1.379 222 I HN 0.215 nan 8.210 nan 0.000 0.501 223 V N 7.145 127.013 119.914 -0.076 0.000 2.384 223 V HA 0.397 4.517 4.120 0.000 0.000 0.287 223 V C -0.309 175.735 176.094 -0.084 0.000 1.020 223 V CA -0.515 61.765 62.300 -0.033 0.000 0.850 223 V CB 1.371 33.221 31.823 0.045 0.000 0.987 223 V HN 0.428 nan 8.190 nan 0.000 0.436 224 L N 5.955 127.137 121.223 -0.067 0.000 2.341 224 L HA 0.597 4.937 4.340 0.000 0.000 0.278 224 L C 0.081 177.017 176.870 0.111 0.000 1.005 224 L CA -0.761 54.083 54.840 0.007 0.000 0.818 224 L CB 1.885 43.984 42.059 0.067 0.000 1.259 224 L HN 0.698 nan 8.230 nan 0.000 0.418 225 N N 1.751 120.526 118.700 0.124 0.000 2.408 225 N HA 0.661 5.401 4.740 0.000 0.000 0.260 225 N C -0.217 175.207 175.510 -0.142 0.000 1.242 225 N CA -0.390 52.710 53.050 0.083 0.000 0.959 225 N CB 1.737 40.337 38.487 0.188 0.000 1.201 225 N HN 0.698 nan 8.380 nan 0.000 0.511 226 G N -0.304 108.166 108.800 -0.551 0.000 2.299 226 G HA2 0.209 4.169 3.960 0.000 0.000 0.312 226 G HA3 0.209 4.169 3.960 0.000 0.000 0.312 226 G C -2.101 172.376 174.900 -0.705 0.000 1.654 226 G CA -0.724 43.693 45.100 -1.137 0.000 0.912 226 G HN 0.552 nan 8.290 nan 0.000 0.667 227 D N 1.053 121.196 120.400 -0.428 0.000 2.185 227 D HA 0.537 5.177 4.640 0.000 0.000 0.247 227 D C -0.159 176.458 176.300 0.528 0.000 1.027 227 D CA -0.239 53.885 54.000 0.207 0.000 0.861 227 D CB 2.232 43.242 40.800 0.351 0.000 1.202 227 D HN 0.157 nan 8.370 nan 0.000 0.453 228 F N 1.319 121.600 119.950 0.553 0.000 2.440 228 F HA 0.252 4.779 4.527 0.000 0.000 0.323 228 F C 0.797 176.602 175.800 0.009 0.000 1.192 228 F CA -0.117 58.061 58.000 0.297 0.000 1.252 228 F CB 0.766 39.909 39.000 0.238 0.000 1.214 228 F HN 0.167 nan 8.300 nan 0.000 0.578 229 T N 0.939 114.748 114.554 -1.241 0.000 2.893 229 T HA 0.603 4.953 4.350 0.000 0.000 0.293 229 T C -1.488 172.601 174.700 -1.018 0.000 1.027 229 T CA -0.638 60.987 62.100 -0.791 0.000 0.988 229 T CB 1.238 69.772 68.868 -0.555 0.000 1.043 229 T HN 0.390 nan 8.240 nan 0.000 0.461 230 Y N 1.730 121.963 120.300 -0.111 0.000 2.462 230 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 230 Y C -2.402 173.615 175.900 0.195 0.000 0.976 230 Y CA -2.771 55.371 58.100 0.069 0.000 1.044 230 Y CB 2.117 40.679 38.460 0.169 0.000 1.230 230 Y HN 0.503 nan 8.280 nan 0.000 0.455 231 P HA -0.104 nan 4.420 nan 0.000 0.268 231 P C 0.215 177.730 177.300 0.358 0.000 1.204 231 P CA 0.110 63.381 63.100 0.286 0.000 0.768 231 P CB 1.030 32.849 31.700 0.198 0.000 0.842 232 W N 4.007 125.408 121.300 0.168 0.000 2.355 232 W HA -0.118 4.542 4.660 0.000 0.000 0.309 232 W C 0.263 176.782 176.519 0.000 0.000 1.206 232 W CA 1.583 58.969 57.345 0.068 0.000 1.284 232 W CB -0.020 29.477 29.460 0.061 0.000 1.145 232 W HN 0.251 nan 8.180 nan 0.000 0.502 233 D N -0.471 120.033 120.400 0.173 0.000 2.460 233 D HA 0.306 4.946 4.640 0.000 0.000 0.232 233 D C 0.975 177.308 176.300 0.056 0.000 1.079 233 D CA 0.261 54.242 54.000 -0.033 0.000 0.864 233 D CB 1.219 42.099 40.800 0.133 0.000 1.048 233 D HN 0.118 nan 8.370 nan 0.000 0.523 234 A N 3.350 126.176 122.820 0.010 0.000 2.067 234 A HA 0.062 4.382 4.320 0.000 0.000 0.219 234 A C 1.876 179.488 177.584 0.046 0.000 1.158 234 A CA 1.393 53.465 52.037 0.059 0.000 0.661 234 A CB -0.186 18.850 19.000 0.059 0.000 0.801 234 A HN 0.579 nan 8.150 nan 0.000 0.452 235 A N -0.846 121.988 122.820 0.024 0.000 2.238 235 A HA 0.157 4.477 4.320 0.000 0.000 0.208 235 A C 0.591 178.196 177.584 0.034 0.000 1.177 235 A CA 0.544 52.595 52.037 0.023 0.000 0.804 235 A CB -0.170 18.834 19.000 0.008 0.000 0.823 235 A HN 0.346 nan 8.150 nan 0.000 0.482 236 D N -0.514 119.919 120.400 0.055 0.000 2.373 236 D HA 0.366 5.006 4.640 0.000 0.000 0.227 236 D C -1.994 174.321 176.300 0.025 0.000 1.091 236 D CA -2.253 51.777 54.000 0.050 0.000 0.840 236 D CB 1.540 42.403 40.800 0.104 0.000 1.060 236 D HN -0.072 nan 8.370 nan 0.000 0.502 237 P HA -0.096 nan 4.420 nan 0.000 0.219 237 P C 0.919 178.193 177.300 -0.044 0.000 1.146 237 P CA 1.040 64.133 63.100 -0.012 0.000 0.808 237 P CB 0.270 31.959 31.700 -0.018 0.000 0.779 238 A N -0.257 122.488 122.820 -0.125 0.000 1.972 238 A HA -0.198 4.122 4.320 0.000 0.000 0.219 238 A C 1.914 179.433 177.584 -0.108 0.000 1.169 238 A CA 1.928 53.812 52.037 -0.254 0.000 0.635 238 A CB -1.166 17.383 19.000 -0.752 0.000 0.810 238 A HN 0.085 nan 8.150 nan 0.000 0.446 239 D N -0.750 119.664 120.400 0.024 0.000 2.194 239 D HA -0.067 4.573 4.640 0.000 0.000 0.204 239 D C 1.889 178.250 176.300 0.102 0.000 0.964 239 D CA 1.154 55.245 54.000 0.152 0.000 0.846 239 D CB -0.151 40.808 40.800 0.264 0.000 0.962 239 D HN 0.560 nan 8.370 nan 0.000 0.490 240 K N 0.946 121.388 120.400 0.069 0.000 2.057 240 K HA -0.140 4.180 4.320 0.000 0.000 0.206 240 K C 1.732 178.352 176.600 0.033 0.000 1.050 240 K CA 1.099 57.419 56.287 0.054 0.000 0.935 240 K CB 0.140 32.672 32.500 0.053 0.000 0.715 240 K HN 0.054 nan 8.250 nan 0.000 0.439 241 E N 0.070 120.284 120.200 0.022 0.000 2.085 241 E HA -0.202 4.148 4.350 0.000 0.000 0.194 241 E C 1.957 178.573 176.600 0.026 0.000 0.994 241 E CA 1.227 57.639 56.400 0.020 0.000 0.801 241 E CB -0.136 29.564 29.700 -0.001 0.000 0.743 241 E HN 0.430 nan 8.360 nan 0.000 0.453 242 A N 1.396 124.235 122.820 0.031 0.000 1.898 242 A HA -0.084 4.236 4.320 0.000 0.000 0.216 242 A C 2.393 179.982 177.584 0.009 0.000 1.181 242 A CA 1.603 53.660 52.037 0.032 0.000 0.620 242 A CB -0.657 18.390 19.000 0.078 0.000 0.819 242 A HN 0.293 nan 8.150 nan 0.000 0.442 243 A N -0.262 122.559 122.820 0.002 0.000 1.902 243 A HA -0.159 4.161 4.320 0.000 0.000 0.217 243 A C 1.975 179.482 177.584 -0.128 0.000 1.181 243 A CA 2.158 54.150 52.037 -0.076 0.000 0.623 243 A CB -0.484 18.458 19.000 -0.098 0.000 0.818 243 A HN 0.555 nan 8.150 nan 0.000 0.443 244 E N -0.019 120.147 120.200 -0.058 0.000 2.077 244 E HA -0.183 4.167 4.350 0.000 0.000 0.193 244 E C 2.165 178.801 176.600 0.059 0.000 0.989 244 E CA 1.531 57.927 56.400 -0.006 0.000 0.800 244 E CB -0.247 29.497 29.700 0.073 0.000 0.746 244 E HN 0.556 nan 8.360 nan 0.000 0.452 245 R N -0.271 120.274 120.500 0.075 0.000 2.092 245 R HA -0.128 4.212 4.340 0.000 0.000 0.231 245 R C 2.327 178.739 176.300 0.187 0.000 1.119 245 R CA 1.440 57.631 56.100 0.152 0.000 0.970 245 R CB -0.121 30.240 30.300 0.101 0.000 0.864 245 R HN 0.001 nan 8.270 nan 0.000 0.440 246 R N 0.809 121.349 120.500 0.065 0.000 2.083 246 R HA -0.091 4.249 4.340 0.000 0.000 0.237 246 R C 2.077 178.496 176.300 0.199 0.000 1.137 246 R CA 1.644 57.794 56.100 0.085 0.000 0.951 246 R CB -0.701 29.613 30.300 0.023 0.000 0.851 246 R HN 0.283 nan 8.270 nan 0.000 0.434 247 L N 0.117 121.365 121.223 0.041 0.000 2.083 247 L HA -0.147 4.193 4.340 0.000 0.000 0.209 247 L C 2.321 179.324 176.870 0.222 0.000 1.083 247 L CA 1.705 56.506 54.840 -0.065 0.000 0.752 247 L CB -0.466 41.171 42.059 -0.702 0.000 0.899 247 L HN 0.339 nan 8.230 nan 0.000 0.433 248 E N -0.247 120.140 120.200 0.311 0.000 2.077 248 E HA -0.201 4.149 4.350 0.000 0.000 0.193 248 E C 2.115 178.925 176.600 0.351 0.000 0.989 248 E CA 1.300 57.926 56.400 0.377 0.000 0.800 248 E CB -0.133 29.741 29.700 0.290 0.000 0.746 248 E HN 0.397 nan 8.360 nan 0.000 0.452 249 F N -0.422 119.638 119.950 0.183 0.000 2.293 249 F HA -0.094 4.433 4.527 0.000 0.000 0.300 249 F C 1.968 177.990 175.800 0.370 0.000 1.086 249 F CA 0.815 58.894 58.000 0.130 0.000 1.375 249 F CB -0.021 38.977 39.000 -0.004 0.000 1.045 249 F HN 0.019 nan 8.300 nan 0.000 0.516 250 F N -0.476 119.743 119.950 0.450 0.000 2.179 250 F HA -0.146 4.381 4.527 0.000 0.000 0.292 250 F C 2.011 178.157 175.800 0.575 0.000 1.089 250 F CA 1.432 59.711 58.000 0.465 0.000 1.295 250 F CB 0.127 39.335 39.000 0.346 0.000 1.041 250 F HN -0.205 nan 8.300 nan 0.000 0.487 251 T N -1.176 113.867 114.554 0.814 0.000 3.176 251 T HA 0.242 4.592 4.350 0.000 0.000 0.259 251 T C 1.761 176.912 174.700 0.752 0.000 0.978 251 T CA 0.411 62.974 62.100 0.772 0.000 1.050 251 T CB -0.254 69.071 68.868 0.761 0.000 1.136 251 T HN 0.142 nan 8.240 nan 0.000 0.465 252 A N 1.344 124.615 122.820 0.750 0.000 2.076 252 A HA -0.126 4.194 4.320 0.000 0.000 0.220 252 A C 1.922 179.806 177.584 0.500 0.000 1.160 252 A CA 1.483 53.922 52.037 0.669 0.000 0.653 252 A CB -1.063 18.305 19.000 0.613 0.000 0.801 252 A HN 0.637 nan 8.150 nan 0.000 0.455 253 W N 0.342 121.740 121.300 0.163 0.000 2.290 253 W HA -0.264 4.396 4.660 0.000 0.000 0.318 253 W C 1.436 177.854 176.519 -0.169 0.000 1.248 253 W CA 2.189 59.467 57.345 -0.110 0.000 1.263 253 W CB -0.921 28.322 29.460 -0.362 0.000 1.147 253 W HN 0.357 nan 8.180 nan 0.000 0.494 254 F N -0.487 119.643 119.950 0.301 0.000 2.383 254 F HA 0.240 4.767 4.527 0.000 0.000 0.287 254 F C 2.525 178.359 175.800 0.058 0.000 1.069 254 F CA 1.359 59.381 58.000 0.037 0.000 1.402 254 F CB -1.479 37.427 39.000 -0.157 0.000 1.116 254 F HN -0.101 nan 8.300 nan 0.000 0.549 255 A N -0.088 122.929 122.820 0.329 0.000 1.968 255 A HA -0.106 4.214 4.320 0.000 0.000 0.217 255 A C 1.742 179.425 177.584 0.166 0.000 1.169 255 A CA 1.731 53.867 52.037 0.164 0.000 0.638 255 A CB -0.710 18.349 19.000 0.098 0.000 0.812 255 A HN 0.220 nan 8.150 nan 0.000 0.446 256 D N -0.064 120.536 120.400 0.333 0.000 2.097 256 D HA -0.075 4.566 4.640 0.000 0.000 0.195 256 D C -0.512 175.844 176.300 0.093 0.000 0.989 256 D CA 1.458 55.644 54.000 0.308 0.000 0.827 256 D CB -1.343 39.629 40.800 0.286 0.000 0.966 256 D HN 0.284 nan 8.370 nan 0.000 0.456 257 P HA -0.071 nan 4.420 nan 0.000 0.215 257 P C 1.578 178.758 177.300 -0.200 0.000 1.153 257 P CA 0.876 63.821 63.100 -0.258 0.000 0.853 257 P CB 0.077 31.615 31.700 -0.270 0.000 0.788 258 I N -2.944 117.562 120.570 -0.108 0.000 2.252 258 I HA -0.240 3.930 4.170 0.000 0.000 0.245 258 I C 1.929 177.923 176.117 -0.206 0.000 1.102 258 I CA 1.623 62.809 61.300 -0.191 0.000 1.385 258 I CB -0.368 37.444 38.000 -0.314 0.000 1.064 258 I HN -0.038 nan 8.210 nan 0.000 0.414 259 Y N -0.504 119.819 120.300 0.038 0.000 2.479 259 Y HA 0.164 4.714 4.550 0.000 0.000 0.283 259 Y C 1.958 178.019 175.900 0.268 0.000 1.109 259 Y CA 0.548 58.736 58.100 0.147 0.000 1.239 259 Y CB 0.216 38.741 38.460 0.109 0.000 1.108 259 Y HN -0.036 nan 8.280 nan 0.000 0.548 260 L N -2.419 118.947 121.223 0.238 0.000 2.672 260 L HA 0.426 4.766 4.340 0.000 0.000 0.236 260 L C 1.502 178.104 176.870 -0.447 0.000 1.092 260 L CA 0.712 55.580 54.840 0.048 0.000 0.887 260 L CB 0.431 42.559 42.059 0.115 0.000 1.168 260 L HN 0.291 nan 8.230 nan 0.000 0.502 261 G N 0.210 108.625 108.800 -0.643 0.000 2.179 261 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 261 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 261 G C -0.295 174.251 174.900 -0.589 0.000 0.990 261 G CA 0.167 44.738 45.100 -0.881 0.000 0.646 261 G HN 0.356 nan 8.290 nan 0.000 0.517 262 D N -1.818 118.349 120.400 -0.388 0.000 2.671 262 D HA 0.490 5.130 4.640 0.000 0.000 0.273 262 D C -0.376 175.881 176.300 -0.071 0.000 1.264 262 D CA -0.644 53.199 54.000 -0.262 0.000 0.788 262 D CB 0.454 41.205 40.800 -0.082 0.000 1.324 262 D HN -0.057 nan 8.370 nan 0.000 0.424 263 Y N 0.375 120.791 120.300 0.195 0.000 2.511 263 Y HA 0.251 4.801 4.550 0.000 0.000 0.347 263 Y C -1.361 174.571 175.900 0.052 0.000 1.257 263 Y CA -0.886 57.300 58.100 0.144 0.000 1.469 263 Y CB -0.321 38.206 38.460 0.112 0.000 1.353 263 Y HN 0.072 nan 8.280 nan 0.000 0.617 264 P HA 0.024 nan 4.420 nan 0.000 0.264 264 P C -0.101 177.211 177.300 0.019 0.000 1.193 264 P CA 0.441 63.599 63.100 0.097 0.000 0.763 264 P CB 0.840 32.578 31.700 0.065 0.000 0.810 265 A N 3.597 126.434 122.820 0.029 0.000 1.948 265 A HA -0.237 4.084 4.320 0.000 0.000 0.220 265 A C 2.198 179.765 177.584 -0.029 0.000 1.177 265 A CA 2.441 54.481 52.037 0.005 0.000 0.636 265 A CB -1.690 17.321 19.000 0.018 0.000 0.815 265 A HN 0.615 nan 8.150 nan 0.000 0.449 266 S N -0.562 115.131 115.700 -0.012 0.000 2.399 266 S HA -0.177 4.293 4.470 0.000 0.000 0.231 266 S C 1.946 176.502 174.600 -0.073 0.000 1.022 266 S CA 1.752 59.969 58.200 0.027 0.000 0.983 266 S CB -0.579 62.713 63.200 0.153 0.000 0.803 266 S HN 0.555 nan 8.310 nan 0.000 0.480 267 M N 0.845 120.220 119.600 -0.374 0.000 2.193 267 M HA 0.083 4.563 4.480 0.000 0.000 0.265 267 M C 2.718 178.742 176.300 -0.460 0.000 1.071 267 M CA 1.001 55.861 55.300 -0.732 0.000 1.140 267 M CB -0.314 31.634 32.600 -1.087 0.000 1.369 267 M HN 0.251 nan 8.290 nan 0.000 0.423 268 R N 0.598 120.923 120.500 -0.292 0.000 2.083 268 R HA -0.179 4.161 4.340 0.000 0.000 0.237 268 R C 2.230 178.435 176.300 -0.158 0.000 1.137 268 R CA 1.494 57.473 56.100 -0.201 0.000 0.951 268 R CB -0.569 29.679 30.300 -0.087 0.000 0.851 268 R HN 0.377 nan 8.270 nan 0.000 0.434 269 K N 0.984 121.320 120.400 -0.107 0.000 2.032 269 K HA -0.244 4.076 4.320 0.000 0.000 0.209 269 K C 2.225 178.777 176.600 -0.079 0.000 1.048 269 K CA 1.736 57.981 56.287 -0.069 0.000 0.927 269 K CB 0.006 32.489 32.500 -0.029 0.000 0.712 269 K HN 0.161 nan 8.250 nan 0.000 0.441 270 Q N 0.007 119.761 119.800 -0.077 0.000 2.096 270 Q HA -0.057 4.283 4.340 0.000 0.000 0.197 270 Q C 1.931 177.831 176.000 -0.167 0.000 0.964 270 Q CA 1.030 56.789 55.803 -0.075 0.000 0.838 270 Q CB 0.202 28.964 28.738 0.040 0.000 0.906 270 Q HN 0.344 nan 8.270 nan 0.000 0.444 271 L N -0.838 120.211 121.223 -0.291 0.000 2.463 271 L HA 0.250 4.590 4.340 0.000 0.000 0.219 271 L C 1.578 178.275 176.870 -0.288 0.000 1.088 271 L CA 0.277 54.875 54.840 -0.404 0.000 0.849 271 L CB -0.356 41.223 42.059 -0.800 0.000 1.012 271 L HN 0.447 nan 8.230 nan 0.000 0.468 272 G N 1.290 109.952 108.800 -0.230 0.000 2.685 272 G HA2 -0.432 3.528 3.960 0.000 0.000 0.329 272 G HA3 -0.432 3.528 3.960 0.000 0.000 0.329 272 G C 0.620 175.421 174.900 -0.164 0.000 1.271 272 G CA 0.802 45.805 45.100 -0.161 0.000 1.003 272 G HN 0.299 nan 8.290 nan 0.000 0.549 273 D N 0.818 121.144 120.400 -0.122 0.000 2.310 273 D HA -0.001 4.639 4.640 0.000 0.000 0.212 273 D C 2.596 178.828 176.300 -0.113 0.000 0.965 273 D CA 0.798 54.736 54.000 -0.104 0.000 0.879 273 D CB -0.164 40.593 40.800 -0.072 0.000 0.921 273 D HN 0.502 nan 8.370 nan 0.000 0.510 274 R N -0.372 120.046 120.500 -0.136 0.000 2.189 274 R HA 0.030 4.370 4.340 0.000 0.000 0.218 274 R C 0.479 176.701 176.300 -0.131 0.000 1.074 274 R CA -0.022 56.023 56.100 -0.092 0.000 0.991 274 R CB 0.098 30.366 30.300 -0.053 0.000 0.883 274 R HN 0.058 nan 8.270 nan 0.000 0.457 275 L N 2.128 123.182 121.223 -0.282 0.000 2.265 275 L HA 0.340 4.680 4.340 0.000 0.000 0.288 275 L C -2.455 174.263 176.870 -0.253 0.000 1.058 275 L CA -2.348 52.286 54.840 -0.343 0.000 0.809 275 L CB 1.026 42.743 42.059 -0.570 0.000 1.179 275 L HN -0.215 nan 8.230 nan 0.000 0.429 276 P HA 0.140 nan 4.420 nan 0.000 0.269 276 P C -1.007 176.101 177.300 -0.320 0.000 1.215 276 P CA -0.105 62.756 63.100 -0.398 0.000 0.780 276 P CB 0.454 31.665 31.700 -0.816 0.000 0.898 277 T N 3.095 117.494 114.554 -0.257 0.000 2.767 277 T HA 0.355 4.705 4.350 0.000 0.000 0.288 277 T C -0.013 174.644 174.700 -0.073 0.000 0.963 277 T CA -0.151 61.903 62.100 -0.078 0.000 1.019 277 T CB -0.280 68.576 68.868 -0.020 0.000 0.923 277 T HN 0.081 nan 8.240 nan 0.000 0.468 278 F N 3.419 123.456 119.950 0.144 0.000 2.578 278 F HA 0.178 4.705 4.527 0.000 0.000 0.381 278 F C 1.888 177.741 175.800 0.089 0.000 1.069 278 F CA -0.390 57.714 58.000 0.173 0.000 1.231 278 F CB 0.204 39.254 39.000 0.082 0.000 1.086 278 F HN 0.494 nan 8.300 nan 0.000 0.564 279 T N 1.635 116.346 114.554 0.261 0.000 2.868 279 T HA 0.196 4.546 4.350 0.000 0.000 0.292 279 T C -1.867 172.928 174.700 0.158 0.000 1.028 279 T CA -1.696 60.500 62.100 0.160 0.000 1.059 279 T CB 1.328 70.267 68.868 0.118 0.000 0.991 279 T HN 0.274 nan 8.240 nan 0.000 0.531 280 P HA -0.147 nan 4.420 nan 0.000 0.216 280 P C 1.700 179.041 177.300 0.069 0.000 1.150 280 P CA 1.046 64.189 63.100 0.072 0.000 0.837 280 P CB 0.032 31.762 31.700 0.049 0.000 0.786 281 E N 0.747 120.991 120.200 0.072 0.000 2.058 281 E HA -0.229 4.121 4.350 0.000 0.000 0.194 281 E C 1.782 178.432 176.600 0.082 0.000 0.997 281 E CA 1.465 57.903 56.400 0.064 0.000 0.801 281 E CB -1.174 28.559 29.700 0.056 0.000 0.746 281 E HN 0.411 nan 8.360 nan 0.000 0.450 282 E N 0.740 121.022 120.200 0.138 0.000 2.072 282 E HA -0.125 4.225 4.350 0.000 0.000 0.191 282 E C 2.320 179.017 176.600 0.162 0.000 0.985 282 E CA 0.810 57.326 56.400 0.194 0.000 0.801 282 E CB -0.155 29.741 29.700 0.327 0.000 0.750 282 E HN 0.162 nan 8.360 nan 0.000 0.452 283 R N 0.848 121.416 120.500 0.113 0.000 2.081 283 R HA -0.134 4.206 4.340 0.000 0.000 0.235 283 R C 2.239 178.506 176.300 -0.054 0.000 1.131 283 R CA 1.333 57.362 56.100 -0.117 0.000 0.960 283 R CB -0.203 30.027 30.300 -0.117 0.000 0.856 283 R HN 0.142 nan 8.270 nan 0.000 0.436 284 A N 0.763 123.586 122.820 0.006 0.000 1.972 284 A HA -0.114 4.206 4.320 0.000 0.000 0.219 284 A C 2.119 179.702 177.584 -0.002 0.000 1.169 284 A CA 1.122 53.165 52.037 0.010 0.000 0.635 284 A CB -0.369 18.639 19.000 0.013 0.000 0.810 284 A HN 0.355 nan 8.150 nan 0.000 0.446 285 L N -1.076 120.151 121.223 0.006 0.000 2.095 285 L HA -0.087 4.253 4.340 0.000 0.000 0.204 285 L C 2.419 179.283 176.870 -0.010 0.000 1.080 285 L CA 0.792 55.632 54.840 -0.000 0.000 0.759 285 L CB -0.276 41.796 42.059 0.021 0.000 0.914 285 L HN 0.240 nan 8.230 nan 0.000 0.439 286 V N -1.876 118.029 119.914 -0.016 0.000 2.446 286 V HA -0.162 3.958 4.120 0.000 0.000 0.244 286 V C 1.272 177.346 176.094 -0.034 0.000 1.039 286 V CA 0.425 62.710 62.300 -0.024 0.000 1.045 286 V CB -0.546 31.222 31.823 -0.091 0.000 0.681 286 V HN 0.379 nan 8.190 nan 0.000 0.459 287 H N 0.403 119.358 119.070 -0.192 0.000 3.046 287 H HA 0.318 4.874 4.556 0.000 0.000 0.303 287 H C 1.301 176.549 175.328 -0.133 0.000 1.002 287 H CA 0.532 56.473 56.048 -0.178 0.000 1.460 287 H CB 0.217 29.879 29.762 -0.166 0.000 1.493 287 H HN 0.460 nan 8.280 nan 0.000 0.559 288 G N 3.277 111.976 108.800 -0.169 0.000 2.141 288 G HA2 -0.346 3.614 3.960 0.000 0.000 0.242 288 G HA3 -0.346 3.614 3.960 0.000 0.000 0.242 288 G C 0.880 175.677 174.900 -0.171 0.000 0.982 288 G CA 0.573 45.529 45.100 -0.241 0.000 0.662 288 G HN 0.719 nan 8.290 nan 0.000 0.527 289 S N -0.971 114.644 115.700 -0.142 0.000 2.671 289 S HA 0.313 4.783 4.470 0.000 0.000 0.220 289 S C 0.445 175.019 174.600 -0.043 0.000 0.951 289 S CA 0.117 58.272 58.200 -0.075 0.000 0.932 289 S CB 0.297 63.488 63.200 -0.014 0.000 0.777 289 S HN 0.303 nan 8.310 nan 0.000 0.508 290 N N 2.048 120.636 118.700 -0.186 0.000 2.446 290 N HA 0.355 5.095 4.740 0.000 0.000 0.265 290 N C -0.354 175.103 175.510 -0.088 0.000 0.975 290 N CA -0.458 52.472 53.050 -0.201 0.000 0.928 290 N CB 1.683 39.975 38.487 -0.324 0.000 1.160 290 N HN 0.035 nan 8.380 nan 0.000 0.495 291 D N 0.885 121.253 120.400 -0.053 0.000 2.224 291 D HA -0.000 4.640 4.640 0.000 0.000 0.205 291 D C 0.202 176.687 176.300 0.310 0.000 0.965 291 D CA 1.198 55.279 54.000 0.134 0.000 0.852 291 D CB 0.195 41.125 40.800 0.218 0.000 0.947 291 D HN 0.567 nan 8.370 nan 0.000 0.494 292 F N -2.207 117.890 119.950 0.246 0.000 2.662 292 F HA 0.461 4.988 4.527 0.000 0.000 0.312 292 F C -1.253 174.781 175.800 0.391 0.000 1.113 292 F CA -1.851 56.365 58.000 0.360 0.000 0.951 292 F CB 0.941 40.218 39.000 0.463 0.000 1.344 292 F HN -0.269 nan 8.300 nan 0.000 0.462 293 Y N 1.466 122.092 120.300 0.543 0.000 2.367 293 Y HA 0.650 5.200 4.550 0.000 0.000 0.342 293 Y C 0.176 176.417 175.900 0.569 0.000 0.979 293 Y CA -0.768 57.583 58.100 0.418 0.000 1.161 293 Y CB 1.197 39.866 38.460 0.348 0.000 1.155 293 Y HN 0.985 nan 8.280 nan 0.000 0.503 294 G N 7.488 116.450 108.800 0.270 0.000 2.320 294 G HA2 0.416 4.376 3.960 0.000 0.000 0.300 294 G HA3 0.416 4.376 3.960 0.000 0.000 0.300 294 G C -1.180 173.886 174.900 0.278 0.000 1.126 294 G CA -0.835 44.529 45.100 0.440 0.000 0.896 294 G HN 0.701 nan 8.290 nan 0.000 0.436 295 M N 3.279 123.155 119.600 0.460 0.000 2.190 295 M HA 0.369 4.849 4.480 0.000 0.000 0.312 295 M C -1.384 175.085 176.300 0.282 0.000 0.990 295 M CA -0.885 54.691 55.300 0.459 0.000 0.927 295 M CB 1.484 34.438 32.600 0.590 0.000 1.571 295 M HN 0.337 nan 8.290 nan 0.000 0.427 296 N N 3.139 121.945 118.700 0.177 0.000 2.421 296 N HA 0.461 5.201 4.740 0.000 0.000 0.285 296 N C -1.621 173.917 175.510 0.046 0.000 1.027 296 N CA -0.197 52.903 53.050 0.084 0.000 0.918 296 N CB 1.137 39.685 38.487 0.101 0.000 1.152 296 N HN 0.672 nan 8.380 nan 0.000 0.485 297 H N 0.657 119.581 119.070 -0.243 0.000 2.954 297 H HA 0.355 4.911 4.556 0.000 0.000 0.361 297 H C -0.940 174.153 175.328 -0.392 0.000 1.122 297 H CA -0.398 55.526 56.048 -0.208 0.000 1.217 297 H CB 0.735 30.439 29.762 -0.097 0.000 1.776 297 H HN 0.561 nan 8.280 nan 0.000 0.533 298 Y N 1.472 121.488 120.300 -0.474 0.000 2.731 298 Y HA 0.282 4.832 4.550 0.000 0.000 0.269 298 Y C 0.909 176.849 175.900 0.066 0.000 1.156 298 Y CA 0.606 58.677 58.100 -0.049 0.000 1.191 298 Y CB 1.263 39.906 38.460 0.304 0.000 1.382 298 Y HN 0.631 nan 8.280 nan 0.000 0.477 299 T N -1.365 113.263 114.554 0.123 0.000 2.645 299 T HA 0.717 5.067 4.350 0.000 0.000 0.300 299 T C -1.288 173.648 174.700 0.393 0.000 1.210 299 T CA -0.402 61.922 62.100 0.374 0.000 1.034 299 T CB 1.336 70.477 68.868 0.454 0.000 1.537 299 T HN -0.058 nan 8.240 nan 0.000 0.492 300 S N 0.259 116.216 115.700 0.429 0.000 2.638 300 S HA 0.781 5.251 4.470 0.000 0.000 0.274 300 S C -1.481 173.292 174.600 0.288 0.000 1.157 300 S CA -0.835 57.612 58.200 0.411 0.000 0.826 300 S CB 1.668 65.188 63.200 0.533 0.000 1.139 300 S HN 0.789 nan 8.310 nan 0.000 0.474 301 N N -0.817 117.989 118.700 0.177 0.000 2.610 301 N HA 0.499 5.239 4.740 0.000 0.000 0.264 301 N C -2.041 173.480 175.510 0.019 0.000 1.348 301 N CA -0.685 52.408 53.050 0.071 0.000 0.819 301 N CB 0.841 39.370 38.487 0.071 0.000 1.521 301 N HN 0.470 nan 8.380 nan 0.000 0.497 302 Y N 0.679 121.115 120.300 0.227 0.000 2.299 302 Y HA 0.435 4.986 4.550 0.000 0.000 0.326 302 Y C 0.024 176.029 175.900 0.176 0.000 1.164 302 Y CA -0.353 57.897 58.100 0.249 0.000 1.234 302 Y CB 0.639 39.289 38.460 0.317 0.000 1.219 302 Y HN 0.189 nan 8.280 nan 0.000 0.497 303 I N 3.722 124.496 120.570 0.340 0.000 2.436 303 I HA 0.382 4.552 4.170 0.000 0.000 0.289 303 I C -0.326 175.921 176.117 0.215 0.000 1.010 303 I CA -0.975 60.433 61.300 0.179 0.000 1.098 303 I CB 1.645 39.694 38.000 0.081 0.000 1.266 303 I HN 0.594 nan 8.210 nan 0.000 0.434 304 R N 5.837 126.382 120.500 0.074 0.000 2.445 304 R HA 0.361 4.701 4.340 0.000 0.000 0.308 304 R C 0.088 176.359 176.300 -0.049 0.000 0.961 304 R CA -0.555 55.542 56.100 -0.005 0.000 0.862 304 R CB 1.166 31.218 30.300 -0.414 0.000 1.144 304 R HN 0.715 nan 8.270 nan 0.000 0.447 305 H N 2.920 121.962 119.070 -0.046 0.000 2.745 305 H HA 0.219 4.775 4.556 0.000 0.000 0.373 305 H C -0.884 174.384 175.328 -0.099 0.000 1.226 305 H CA -0.012 55.998 56.048 -0.062 0.000 1.435 305 H CB 0.781 30.526 29.762 -0.027 0.000 1.461 305 H HN 0.498 nan 8.280 nan 0.000 0.616 306 R N 0.998 121.419 120.500 -0.132 0.000 2.670 306 R HA 0.255 4.595 4.340 0.000 0.000 0.289 306 R C 0.427 176.699 176.300 -0.047 0.000 0.965 306 R CA -0.813 55.169 56.100 -0.196 0.000 0.899 306 R CB 1.768 31.981 30.300 -0.145 0.000 1.173 306 R HN 0.619 nan 8.270 nan 0.000 0.456 307 S N 0.414 116.071 115.700 -0.072 0.000 2.501 307 S HA -0.029 4.441 4.470 0.000 0.000 0.220 307 S C 0.637 175.228 174.600 -0.015 0.000 0.997 307 S CA 0.255 58.462 58.200 0.012 0.000 0.919 307 S CB 0.223 63.428 63.200 0.008 0.000 0.778 307 S HN 0.720 nan 8.310 nan 0.000 0.523 308 S N 2.658 118.331 115.700 -0.046 0.000 2.617 308 S HA 0.458 4.928 4.470 0.000 0.000 0.269 308 S C -2.737 171.836 174.600 -0.046 0.000 1.292 308 S CA -1.398 56.775 58.200 -0.045 0.000 1.010 308 S CB 0.216 63.381 63.200 -0.058 0.000 0.944 308 S HN 0.078 nan 8.310 nan 0.000 0.536 309 P HA 0.259 nan 4.420 nan 0.000 0.271 309 P C -0.372 176.894 177.300 -0.058 0.000 1.218 309 P CA -0.273 62.800 63.100 -0.045 0.000 0.780 309 P CB 0.221 31.898 31.700 -0.038 0.000 0.901 310 A N 2.989 125.768 122.820 -0.068 0.000 2.540 310 A HA 0.314 4.634 4.320 0.000 0.000 0.239 310 A C 0.936 178.480 177.584 -0.066 0.000 1.061 310 A CA 0.022 52.009 52.037 -0.083 0.000 0.758 310 A CB -0.600 18.337 19.000 -0.104 0.000 0.991 310 A HN 0.641 nan 8.150 nan 0.000 0.502 311 S N 1.754 117.416 115.700 -0.064 0.000 2.603 311 S HA 0.494 4.964 4.470 0.000 0.000 0.268 311 S C 1.252 175.832 174.600 -0.033 0.000 1.317 311 S CA -0.179 57.993 58.200 -0.046 0.000 1.012 311 S CB 1.312 64.486 63.200 -0.044 0.000 0.926 311 S HN 1.598 nan 8.310 nan 0.000 0.539 312 A N 1.304 124.112 122.820 -0.020 0.000 1.972 312 A HA -0.097 4.223 4.320 0.000 0.000 0.219 312 A C 1.613 179.213 177.584 0.028 0.000 1.169 312 A CA 1.697 53.734 52.037 0.000 0.000 0.635 312 A CB -1.198 17.802 19.000 -0.000 0.000 0.810 312 A HN 0.995 nan 8.150 nan 0.000 0.446 313 D N -0.292 120.113 120.400 0.008 0.000 2.349 313 D HA -0.026 4.614 4.640 0.000 0.000 0.224 313 D C 0.337 176.643 176.300 0.010 0.000 1.029 313 D CA 0.029 54.035 54.000 0.009 0.000 0.879 313 D CB -0.448 40.343 40.800 -0.015 0.000 0.906 313 D HN 0.391 nan 8.370 nan 0.000 0.528 314 D N 0.261 120.663 120.400 0.004 0.000 2.424 314 D HA 0.012 4.652 4.640 0.000 0.000 0.244 314 D C 0.622 176.960 176.300 0.064 0.000 1.134 314 D CA 0.618 54.604 54.000 -0.023 0.000 0.881 314 D CB 1.105 41.855 40.800 -0.084 0.000 1.191 314 D HN 0.225 nan 8.370 nan 0.000 0.445 315 T N -0.401 114.173 114.554 0.034 0.000 3.058 315 T HA 0.064 4.414 4.350 0.000 0.000 0.278 315 T C 1.342 176.086 174.700 0.075 0.000 0.974 315 T CA 0.197 62.406 62.100 0.181 0.000 0.893 315 T CB -0.152 68.741 68.868 0.041 0.000 1.138 315 T HN 0.245 nan 8.240 nan 0.000 0.529 316 V N -1.896 117.929 119.914 -0.148 0.000 3.660 316 V HA 0.710 4.830 4.120 0.000 0.000 0.276 316 V C 1.574 177.311 176.094 -0.595 0.000 1.317 316 V CA 0.356 62.513 62.300 -0.238 0.000 1.097 316 V CB -0.527 31.184 31.823 -0.187 0.000 0.863 316 V HN 0.777 nan 8.190 nan 0.000 0.438 317 G N 1.211 109.368 108.800 -1.072 0.000 2.145 317 G HA2 -0.242 3.718 3.960 0.000 0.000 0.176 317 G HA3 -0.242 3.718 3.960 0.000 0.000 0.176 317 G C 0.175 174.681 174.900 -0.657 0.000 1.013 317 G CA 0.254 44.405 45.100 -1.582 0.000 0.689 317 G HN 1.265 nan 8.290 nan 0.000 0.506 318 N N -2.180 116.258 118.700 -0.436 0.000 2.738 318 N HA -0.104 4.636 4.740 0.000 0.000 0.249 318 N C 0.079 175.475 175.510 -0.191 0.000 1.047 318 N CA 2.103 55.004 53.050 -0.250 0.000 0.707 318 N CB -1.252 37.115 38.487 -0.199 0.000 0.937 318 N HN 2.045 nan 8.380 nan 0.000 0.545 319 V N -2.941 116.859 119.914 -0.191 0.000 3.040 319 V HA 0.732 4.853 4.120 0.000 0.000 0.312 319 V C -0.223 175.789 176.094 -0.137 0.000 1.115 319 V CA -1.141 61.076 62.300 -0.138 0.000 0.998 319 V CB 2.226 33.984 31.823 -0.108 0.000 1.042 319 V HN 0.076 nan 8.190 nan 0.000 0.433 320 D N 1.844 122.162 120.400 -0.137 0.000 2.264 320 D HA 0.487 5.127 4.640 0.000 0.000 0.250 320 D C -0.439 175.801 176.300 -0.101 0.000 1.113 320 D CA 0.011 53.926 54.000 -0.142 0.000 0.871 320 D CB 2.022 42.698 40.800 -0.206 0.000 1.167 320 D HN 0.495 nan 8.370 nan 0.000 0.447 321 V N 4.061 123.913 119.914 -0.103 0.000 2.333 321 V HA 0.359 4.479 4.120 0.000 0.000 0.274 321 V C 0.323 176.300 176.094 -0.195 0.000 1.028 321 V CA -0.505 61.735 62.300 -0.099 0.000 0.851 321 V CB 0.676 32.445 31.823 -0.090 0.000 1.000 321 V HN 0.314 nan 8.190 nan 0.000 0.456 322 L N 3.555 124.697 121.223 -0.135 0.000 2.309 322 L HA 0.598 4.938 4.340 0.000 0.000 0.261 322 L C 0.009 176.819 176.870 -0.100 0.000 1.021 322 L CA -0.507 54.251 54.840 -0.136 0.000 0.823 322 L CB 2.133 44.269 42.059 0.128 0.000 1.366 322 L HN 0.427 nan 8.230 nan 0.000 0.423 323 F N -1.144 119.008 119.950 0.336 0.000 2.731 323 F HA 0.123 4.650 4.527 0.000 0.000 0.298 323 F C 1.154 177.250 175.800 0.492 0.000 1.106 323 F CA -0.257 57.950 58.000 0.346 0.000 1.329 323 F CB 0.447 39.588 39.000 0.234 0.000 1.100 323 F HN 0.461 nan 8.300 nan 0.000 0.592 324 T N -1.218 113.700 114.554 0.607 0.000 2.908 324 T HA 0.583 4.933 4.350 0.000 0.000 0.290 324 T C -0.446 174.305 174.700 0.086 0.000 1.034 324 T CA -0.900 61.420 62.100 0.367 0.000 1.010 324 T CB 2.530 71.553 68.868 0.260 0.000 1.068 324 T HN 0.065 nan 8.240 nan 0.000 0.481 325 N N 0.591 118.968 118.700 -0.538 0.000 2.741 325 N HA 0.321 5.061 4.740 0.000 0.000 0.310 325 N C 0.974 175.891 175.510 -0.988 0.000 1.295 325 N CA -1.232 51.194 53.050 -1.041 0.000 0.893 325 N CB 1.051 38.581 38.487 -1.595 0.000 1.247 325 N HN 0.787 nan 8.380 nan 0.000 0.596 326 K N -0.877 118.516 120.400 -1.678 0.000 2.113 326 K HA -0.191 4.129 4.320 0.000 0.000 0.208 326 K C 0.899 177.164 176.600 -0.559 0.000 1.047 326 K CA 1.730 57.196 56.287 -1.368 0.000 0.928 326 K CB -0.004 31.675 32.500 -1.369 0.000 0.716 326 K HN 0.509 nan 8.250 nan 0.000 0.446 327 Q N -1.216 118.314 119.800 -0.450 0.000 2.403 327 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 327 Q C 0.776 176.676 176.000 -0.166 0.000 0.932 327 Q CA 0.764 56.420 55.803 -0.245 0.000 0.945 327 Q CB 1.044 29.660 28.738 -0.204 0.000 1.045 327 Q HN 0.587 nan 8.270 nan 0.000 0.511 328 G N 0.170 108.859 108.800 -0.185 0.000 2.157 328 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 328 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 328 G C -0.181 174.696 174.900 -0.040 0.000 0.979 328 G CA -0.015 45.041 45.100 -0.073 0.000 0.650 328 G HN 0.404 nan 8.290 nan 0.000 0.529 329 N N -0.606 118.041 118.700 -0.088 0.000 2.482 329 N HA 0.479 5.219 4.740 0.000 0.000 0.260 329 N C 0.186 175.779 175.510 0.137 0.000 1.236 329 N CA 0.596 53.653 53.050 0.012 0.000 0.938 329 N CB 1.133 39.627 38.487 0.011 0.000 1.128 329 N HN 0.432 nan 8.380 nan 0.000 0.448 330 C N 2.598 122.030 119.300 0.221 0.000 2.411 330 C HA 0.420 4.880 4.460 0.000 0.000 0.330 330 C C 1.766 176.958 174.990 0.337 0.000 1.224 330 C CA -0.719 58.489 59.018 0.316 0.000 1.770 330 C CB -0.377 27.485 27.740 0.203 0.000 2.297 330 C HN 0.699 nan 8.230 nan 0.000 0.507 331 I N 3.201 123.988 120.570 0.361 0.000 2.226 331 I HA 0.144 4.315 4.170 0.000 0.000 0.245 331 I C 1.406 177.630 176.117 0.178 0.000 1.100 331 I CA 2.154 63.557 61.300 0.172 0.000 1.374 331 I CB -1.264 36.832 38.000 0.160 0.000 1.057 331 I HN 0.966 nan 8.210 nan 0.000 0.413 332 G N 0.134 109.054 108.800 0.201 0.000 2.322 332 G HA2 0.302 4.262 3.960 0.000 0.000 0.295 332 G HA3 0.302 4.262 3.960 0.000 0.000 0.295 332 G C -3.004 171.995 174.900 0.166 0.000 1.369 332 G CA -0.667 44.541 45.100 0.180 0.000 0.821 332 G HN -0.191 nan 8.290 nan 0.000 0.536 333 P HA 0.261 nan 4.420 nan 0.000 0.274 333 P C -0.209 177.171 177.300 0.133 0.000 1.231 333 P CA 0.037 63.244 63.100 0.179 0.000 0.790 333 P CB 1.156 33.036 31.700 0.299 0.000 0.951 334 E N 0.160 120.367 120.200 0.012 0.000 2.398 334 E HA 0.183 4.533 4.350 0.000 0.000 0.263 334 E C 0.705 177.211 176.600 -0.157 0.000 1.046 334 E CA 0.225 56.567 56.400 -0.096 0.000 0.908 334 E CB 0.558 30.178 29.700 -0.134 0.000 0.963 334 E HN 0.552 nan 8.360 nan 0.000 0.431 335 T N -0.694 113.733 114.554 -0.211 0.000 2.678 335 T HA 0.114 4.464 4.350 0.000 0.000 0.260 335 T C 0.763 175.289 174.700 -0.290 0.000 0.932 335 T CA -0.715 61.188 62.100 -0.328 0.000 1.043 335 T CB 0.845 69.531 68.868 -0.304 0.000 1.413 335 T HN 0.296 nan 8.240 nan 0.000 0.568 336 Q N 0.307 119.921 119.800 -0.309 0.000 2.378 336 Q HA 0.266 4.607 4.340 0.000 0.000 0.205 336 Q C 0.235 176.121 176.000 -0.190 0.000 0.954 336 Q CA 0.566 56.235 55.803 -0.224 0.000 0.901 336 Q CB -0.280 28.330 28.738 -0.214 0.000 0.981 336 Q HN 0.630 nan 8.270 nan 0.000 0.483 337 S N 1.979 117.499 115.700 -0.300 0.000 2.410 337 S HA 0.255 4.726 4.470 0.000 0.000 0.304 337 S C -2.066 172.321 174.600 -0.355 0.000 1.095 337 S CA -1.245 56.738 58.200 -0.361 0.000 1.089 337 S CB 1.420 64.144 63.200 -0.793 0.000 0.968 337 S HN 0.181 nan 8.310 nan 0.000 0.480 338 P HA -0.113 nan 4.420 nan 0.000 0.217 338 P C 1.485 178.876 177.300 0.153 0.000 1.148 338 P CA 0.973 64.085 63.100 0.020 0.000 0.828 338 P CB -0.036 31.767 31.700 0.171 0.000 0.783 339 W N -1.102 120.343 121.300 0.242 0.000 2.800 339 W HA 0.184 4.844 4.660 0.000 0.000 0.249 339 W C -0.029 176.696 176.519 0.343 0.000 1.294 339 W CA -0.039 57.505 57.345 0.332 0.000 1.402 339 W CB -0.949 28.649 29.460 0.230 0.000 1.126 339 W HN -0.071 nan 8.180 nan 0.000 0.652 340 L N 3.296 124.296 121.223 -0.371 0.000 2.298 340 L HA 0.497 4.837 4.340 0.000 0.000 0.284 340 L C -0.619 176.232 176.870 -0.031 0.000 1.013 340 L CA -0.480 54.178 54.840 -0.303 0.000 0.824 340 L CB 0.811 42.334 42.059 -0.893 0.000 1.221 340 L HN -0.295 nan 8.230 nan 0.000 0.418 341 R N 5.091 125.706 120.500 0.193 0.000 2.439 341 R HA 0.482 4.822 4.340 0.000 0.000 0.310 341 R C -2.681 173.826 176.300 0.345 0.000 0.955 341 R CA -2.550 53.692 56.100 0.236 0.000 0.853 341 R CB 1.542 32.005 30.300 0.272 0.000 1.171 341 R HN 0.350 nan 8.270 nan 0.000 0.449 342 P HA 0.074 nan 4.420 nan 0.000 0.268 342 P C -0.349 177.173 177.300 0.369 0.000 1.204 342 P CA -0.197 63.208 63.100 0.509 0.000 0.768 342 P CB 0.605 32.582 31.700 0.462 0.000 0.842 343 C N 3.887 123.417 119.300 0.384 0.000 3.309 343 C HA 0.555 5.015 4.460 0.000 0.000 0.335 343 C C 1.546 176.465 174.990 -0.119 0.000 1.018 343 C CA 0.070 59.188 59.018 0.167 0.000 1.326 343 C CB -1.017 26.881 27.740 0.263 0.000 1.752 343 C HN 0.698 nan 8.230 nan 0.000 0.567 344 A N 3.013 125.583 122.820 -0.415 0.000 1.933 344 A HA 0.106 4.426 4.320 0.000 0.000 0.218 344 A C 2.355 179.748 177.584 -0.319 0.000 1.175 344 A CA 2.203 53.749 52.037 -0.818 0.000 0.628 344 A CB -0.514 18.177 19.000 -0.516 0.000 0.814 344 A HN 1.601 nan 8.150 nan 0.000 0.444 345 A N -0.414 122.334 122.820 -0.121 0.000 1.978 345 A HA 0.061 4.381 4.320 0.000 0.000 0.220 345 A C 2.372 180.000 177.584 0.074 0.000 1.170 345 A CA 1.930 53.956 52.037 -0.018 0.000 0.636 345 A CB -1.360 17.648 19.000 0.014 0.000 0.810 345 A HN 0.784 nan 8.150 nan 0.000 0.448 346 G N -1.424 107.510 108.800 0.223 0.000 2.432 346 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 346 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 346 G C 1.368 176.356 174.900 0.147 0.000 1.135 346 G CA 1.138 46.450 45.100 0.354 0.000 0.767 346 G HN 0.456 nan 8.290 nan 0.000 0.550 347 F N 1.598 121.487 119.950 -0.102 0.000 2.113 347 F HA 0.078 4.605 4.527 0.000 0.000 0.297 347 F C 2.571 178.226 175.800 -0.242 0.000 1.103 347 F CA 1.225 59.036 58.000 -0.314 0.000 1.248 347 F CB -0.521 38.394 39.000 -0.141 0.000 0.999 347 F HN 0.124 nan 8.300 nan 0.000 0.475 348 R N 0.317 120.675 120.500 -0.237 0.000 2.083 348 R HA -0.185 4.155 4.340 0.000 0.000 0.237 348 R C 1.820 177.940 176.300 -0.301 0.000 1.137 348 R CA 2.239 58.159 56.100 -0.300 0.000 0.951 348 R CB -0.618 29.565 30.300 -0.195 0.000 0.851 348 R HN 0.206 nan 8.270 nan 0.000 0.434 349 D N -0.335 119.829 120.400 -0.394 0.000 2.144 349 D HA -0.152 4.488 4.640 0.000 0.000 0.200 349 D C 1.589 177.414 176.300 -0.792 0.000 0.978 349 D CA 0.970 54.553 54.000 -0.695 0.000 0.833 349 D CB -0.305 39.791 40.800 -1.175 0.000 0.961 349 D HN 0.233 nan 8.370 nan 0.000 0.470 350 F N 0.793 120.290 119.950 -0.755 0.000 2.146 350 F HA -0.069 4.458 4.527 0.000 0.000 0.298 350 F C 2.166 177.922 175.800 -0.074 0.000 1.096 350 F CA 0.717 58.568 58.000 -0.249 0.000 1.275 350 F CB 0.026 38.962 39.000 -0.108 0.000 1.008 350 F HN -0.120 nan 8.300 nan 0.000 0.480 351 L N -0.708 120.538 121.223 0.039 0.000 2.043 351 L HA -0.280 4.061 4.340 0.000 0.000 0.212 351 L C 2.258 179.072 176.870 -0.092 0.000 1.075 351 L CA 1.113 55.928 54.840 -0.043 0.000 0.752 351 L CB -0.841 41.094 42.059 -0.208 0.000 0.891 351 L HN -0.003 nan 8.230 nan 0.000 0.432 352 V N -1.573 118.266 119.914 -0.125 0.000 2.427 352 V HA -0.285 3.835 4.120 0.000 0.000 0.248 352 V C 2.029 178.038 176.094 -0.140 0.000 1.051 352 V CA 1.758 63.976 62.300 -0.137 0.000 1.048 352 V CB -0.639 31.122 31.823 -0.104 0.000 0.666 352 V HN 0.614 nan 8.190 nan 0.000 0.456 353 W N 0.791 121.935 121.300 -0.260 0.000 2.333 353 W HA -0.203 4.457 4.660 0.000 0.000 0.316 353 W C 2.209 178.551 176.519 -0.294 0.000 1.215 353 W CA 1.963 59.157 57.345 -0.251 0.000 1.278 353 W CB -0.289 29.014 29.460 -0.262 0.000 1.154 353 W HN 0.176 nan 8.180 nan 0.000 0.486 354 I N 0.092 120.623 120.570 -0.065 0.000 2.163 354 I HA -0.404 3.766 4.170 0.000 0.000 0.243 354 I C 2.552 178.385 176.117 -0.472 0.000 1.085 354 I CA 1.878 63.035 61.300 -0.238 0.000 1.347 354 I CB -0.906 36.976 38.000 -0.197 0.000 1.044 354 I HN -0.106 nan 8.210 nan 0.000 0.408 355 S N 0.341 115.741 115.700 -0.500 0.000 2.368 355 S HA -0.162 4.308 4.470 0.000 0.000 0.224 355 S C 1.935 175.957 174.600 -0.962 0.000 1.029 355 S CA 1.236 58.950 58.200 -0.809 0.000 0.988 355 S CB -0.149 62.477 63.200 -0.956 0.000 0.838 355 S HN 0.376 nan 8.310 nan 0.000 0.462 356 K N 0.700 120.674 120.400 -0.710 0.000 2.148 356 K HA 0.021 4.341 4.320 0.000 0.000 0.204 356 K C 2.362 178.646 176.600 -0.527 0.000 1.050 356 K CA 0.740 56.739 56.287 -0.481 0.000 0.942 356 K CB -0.076 32.236 32.500 -0.313 0.000 0.724 356 K HN 0.152 nan 8.250 nan 0.000 0.446 357 R N -0.176 119.820 120.500 -0.840 0.000 2.127 357 R HA -0.054 4.286 4.340 0.000 0.000 0.217 357 R C 0.558 176.313 176.300 -0.909 0.000 1.074 357 R CA 1.079 56.545 56.100 -1.057 0.000 0.991 357 R CB 0.309 29.526 30.300 -1.806 0.000 0.895 357 R HN 0.169 nan 8.270 nan 0.000 0.450 358 Y N -1.019 119.015 120.300 -0.444 0.000 2.706 358 Y HA 0.367 4.917 4.550 0.000 0.000 0.255 358 Y C 0.600 176.324 175.900 -0.295 0.000 1.163 358 Y CA -0.358 57.473 58.100 -0.449 0.000 1.174 358 Y CB 1.103 39.043 38.460 -0.866 0.000 1.200 358 Y HN 0.202 nan 8.280 nan 0.000 0.544 359 G N 0.011 108.758 108.800 -0.088 0.000 2.272 359 G HA2 -0.359 3.601 3.960 0.000 0.000 0.280 359 G HA3 -0.359 3.601 3.960 0.000 0.000 0.280 359 G C -0.283 174.738 174.900 0.202 0.000 1.067 359 G CA -0.025 45.133 45.100 0.096 0.000 0.902 359 G HN 0.443 nan 8.290 nan 0.000 0.500 360 Y N -2.898 117.380 120.300 -0.037 0.000 3.078 360 Y HA -0.200 4.350 4.550 0.000 0.000 0.202 360 Y C -0.522 175.404 175.900 0.044 0.000 1.322 360 Y CA 0.526 58.621 58.100 -0.009 0.000 1.118 360 Y CB -1.840 36.618 38.460 -0.003 0.000 1.343 360 Y HN 0.574 nan 8.280 nan 0.000 0.499 361 P HA 0.150 nan 4.420 nan 0.000 0.272 361 P C -2.507 174.924 177.300 0.219 0.000 1.240 361 P CA -1.315 61.908 63.100 0.205 0.000 0.791 361 P CB 0.752 32.592 31.700 0.234 0.000 0.978 362 P HA 0.295 nan 4.420 nan 0.000 0.276 362 P C -0.342 177.143 177.300 0.309 0.000 1.243 362 P CA 0.396 63.635 63.100 0.231 0.000 0.768 362 P CB 0.258 32.109 31.700 0.252 0.000 0.856 363 I N 4.138 124.812 120.570 0.174 0.000 2.378 363 I HA 0.297 4.467 4.170 0.000 0.000 0.291 363 I C -0.249 175.928 176.117 0.101 0.000 0.992 363 I CA -0.847 60.624 61.300 0.285 0.000 1.154 363 I CB 1.000 39.129 38.000 0.215 0.000 1.315 363 I HN 0.269 nan 8.210 nan 0.000 0.448 364 Y N 5.043 125.558 120.300 0.357 0.000 2.331 364 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 364 Y C 0.079 176.182 175.900 0.338 0.000 0.976 364 Y CA -0.838 57.411 58.100 0.248 0.000 1.137 364 Y CB 1.664 40.192 38.460 0.114 0.000 1.172 364 Y HN 0.180 nan 8.280 nan 0.000 0.478 365 V N 3.904 124.091 119.914 0.455 0.000 2.370 365 V HA 0.007 4.127 4.120 0.000 0.000 0.257 365 V C 0.817 177.130 176.094 0.366 0.000 1.064 365 V CA 0.287 62.846 62.300 0.432 0.000 0.975 365 V CB 0.125 32.278 31.823 0.551 0.000 1.067 365 V HN 1.036 nan 8.190 nan 0.000 0.485 366 T N 1.061 115.791 114.554 0.292 0.000 3.081 366 T HA 0.239 4.589 4.350 0.000 0.000 0.255 366 T C 0.403 175.193 174.700 0.151 0.000 1.113 366 T CA 0.143 62.346 62.100 0.172 0.000 1.082 366 T CB 0.256 69.177 68.868 0.088 0.000 0.939 366 T HN 0.652 nan 8.240 nan 0.000 0.506 367 E N 0.603 120.870 120.200 0.112 0.000 2.347 367 E HA 0.542 4.892 4.350 0.000 0.000 0.285 367 E C -1.716 174.785 176.600 -0.164 0.000 0.925 367 E CA -0.778 55.679 56.400 0.096 0.000 0.779 367 E CB 1.796 31.531 29.700 0.057 0.000 1.233 367 E HN 0.174 nan 8.360 nan 0.000 0.414 368 N N 1.179 119.815 118.700 -0.107 0.000 2.452 368 N HA 0.665 5.405 4.740 0.000 0.000 0.277 368 N C -1.258 174.375 175.510 0.204 0.000 1.078 368 N CA -0.082 52.831 53.050 -0.228 0.000 0.947 368 N CB 2.111 40.511 38.487 -0.145 0.000 1.655 368 N HN 0.658 nan 8.380 nan 0.000 0.490 369 G N -0.007 108.873 108.800 0.133 0.000 2.321 369 G HA2 0.478 4.438 3.960 0.000 0.000 0.296 369 G HA3 0.478 4.438 3.960 0.000 0.000 0.296 369 G C -1.797 172.997 174.900 -0.178 0.000 1.287 369 G CA -0.259 44.897 45.100 0.094 0.000 0.846 369 G HN 0.598 nan 8.290 nan 0.000 0.508 370 T N -1.085 113.335 114.554 -0.224 0.000 2.853 370 T HA 0.706 5.056 4.350 0.000 0.000 0.311 370 T C 0.154 174.556 174.700 -0.497 0.000 1.307 370 T CA 0.552 62.414 62.100 -0.396 0.000 1.019 370 T CB 1.292 69.629 68.868 -0.884 0.000 1.264 370 T HN 1.691 nan 8.240 nan 0.000 0.497 371 S N 2.297 117.493 115.700 -0.841 0.000 2.730 371 S HA 0.822 5.292 4.470 0.000 0.000 0.284 371 S C -0.397 173.944 174.600 -0.431 0.000 1.153 371 S CA -0.787 56.964 58.200 -0.748 0.000 0.995 371 S CB 0.665 63.335 63.200 -0.884 0.000 1.058 371 S HN 0.670 nan 8.310 nan 0.000 0.552 372 I N 0.656 121.001 120.570 -0.375 0.000 2.466 372 I HA 0.367 4.537 4.170 0.000 0.000 0.289 372 I C -0.070 175.828 176.117 -0.364 0.000 1.026 372 I CA -0.754 60.277 61.300 -0.448 0.000 1.078 372 I CB 2.034 39.860 38.000 -0.290 0.000 1.249 372 I HN 0.710 nan 8.210 nan 0.000 0.429 373 K N 4.844 124.994 120.400 -0.417 0.000 2.436 373 K HA 0.175 4.495 4.320 0.000 0.000 0.282 373 K C 1.025 177.511 176.600 -0.191 0.000 1.044 373 K CA 1.098 57.223 56.287 -0.271 0.000 1.028 373 K CB 0.193 32.539 32.500 -0.257 0.000 0.919 373 K HN 0.940 nan 8.250 nan 0.000 0.474 374 G N 3.255 111.976 108.800 -0.131 0.000 2.153 374 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 374 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 374 G C 0.624 175.482 174.900 -0.069 0.000 0.994 374 G CA 0.618 45.668 45.100 -0.084 0.000 0.698 374 G HN 0.869 nan 8.290 nan 0.000 0.521 375 E N 0.194 120.344 120.200 -0.084 0.000 2.097 375 E HA -0.120 4.230 4.350 0.000 0.000 0.196 375 E C 2.379 178.977 176.600 -0.003 0.000 1.000 375 E CA 1.475 57.844 56.400 -0.051 0.000 0.804 375 E CB -0.250 29.414 29.700 -0.059 0.000 0.740 375 E HN 0.479 nan 8.360 nan 0.000 0.454 376 S N 0.607 116.316 115.700 0.015 0.000 2.507 376 S HA -0.084 4.386 4.470 0.000 0.000 0.235 376 S C 0.668 175.293 174.600 0.041 0.000 0.988 376 S CA 0.779 59.014 58.200 0.059 0.000 0.944 376 S CB 0.013 63.259 63.200 0.076 0.000 0.762 376 S HN 0.310 nan 8.310 nan 0.000 0.526 377 D N 0.733 121.139 120.400 0.010 0.000 2.349 377 D HA 0.198 4.838 4.640 0.000 0.000 0.214 377 D C 0.227 176.521 176.300 -0.011 0.000 1.063 377 D CA 0.133 54.134 54.000 0.002 0.000 0.847 377 D CB 0.185 40.980 40.800 -0.008 0.000 0.933 377 D HN 0.338 nan 8.370 nan 0.000 0.513 378 L N 1.469 122.680 121.223 -0.019 0.000 2.399 378 L HA 0.318 4.658 4.340 0.000 0.000 0.266 378 L C -2.057 174.779 176.870 -0.056 0.000 1.114 378 L CA -1.854 52.963 54.840 -0.039 0.000 0.804 378 L CB 0.472 42.502 42.059 -0.048 0.000 1.146 378 L HN -0.314 nan 8.230 nan 0.000 0.451 379 P HA 0.011 nan 4.420 nan 0.000 0.268 379 P C 0.283 177.477 177.300 -0.177 0.000 1.205 379 P CA -0.391 62.648 63.100 -0.101 0.000 0.771 379 P CB 0.576 32.223 31.700 -0.088 0.000 0.858 380 K N 2.735 122.979 120.400 -0.260 0.000 2.097 380 K HA -0.284 4.036 4.320 0.000 0.000 0.214 380 K C 1.448 177.790 176.600 -0.429 0.000 1.052 380 K CA 2.150 58.133 56.287 -0.507 0.000 0.932 380 K CB -0.322 31.837 32.500 -0.568 0.000 0.716 380 K HN 0.348 nan 8.250 nan 0.000 0.455 381 E N 0.614 120.645 120.200 -0.282 0.000 2.153 381 E HA -0.084 4.266 4.350 0.000 0.000 0.194 381 E C 1.911 178.420 176.600 -0.151 0.000 0.988 381 E CA 1.369 57.644 56.400 -0.208 0.000 0.811 381 E CB 0.101 29.711 29.700 -0.150 0.000 0.746 381 E HN 0.322 nan 8.360 nan 0.000 0.466 382 K N -0.272 120.049 120.400 -0.133 0.000 2.103 382 K HA -0.001 4.319 4.320 0.000 0.000 0.204 382 K C 2.125 178.672 176.600 -0.088 0.000 1.052 382 K CA 0.991 57.225 56.287 -0.088 0.000 0.945 382 K CB -0.119 32.340 32.500 -0.069 0.000 0.722 382 K HN 0.182 nan 8.250 nan 0.000 0.443 383 I N 1.571 122.060 120.570 -0.136 0.000 2.335 383 I HA -0.291 3.879 4.170 0.000 0.000 0.251 383 I C 1.954 178.026 176.117 -0.074 0.000 1.129 383 I CA 1.198 62.431 61.300 -0.111 0.000 1.402 383 I CB -0.265 37.633 38.000 -0.171 0.000 1.069 383 I HN 0.144 nan 8.210 nan 0.000 0.424 384 L N 0.047 121.203 121.223 -0.112 0.000 2.291 384 L HA -0.087 4.253 4.340 0.000 0.000 0.214 384 L C 0.802 177.676 176.870 0.006 0.000 1.120 384 L CA 0.703 55.518 54.840 -0.042 0.000 0.799 384 L CB -0.415 41.606 42.059 -0.064 0.000 0.925 384 L HN 0.179 nan 8.230 nan 0.000 0.446 385 E N 1.673 121.871 120.200 -0.003 0.000 2.201 385 E HA 0.040 4.390 4.350 0.000 0.000 0.272 385 E C -0.357 176.273 176.600 0.049 0.000 1.228 385 E CA -0.074 56.341 56.400 0.024 0.000 1.305 385 E CB -0.120 29.585 29.700 0.008 0.000 1.381 385 E HN 0.303 nan 8.360 nan 0.000 0.475 386 D N 0.480 120.926 120.400 0.077 0.000 2.994 386 D HA 0.008 4.648 4.640 0.000 0.000 0.240 386 D C 0.261 176.653 176.300 0.154 0.000 1.195 386 D CA -0.400 53.668 54.000 0.113 0.000 0.957 386 D CB 0.335 41.211 40.800 0.127 0.000 1.105 386 D HN -0.149 nan 8.370 nan 0.000 0.477 387 D N 0.314 120.794 120.400 0.133 0.000 2.149 387 D HA -0.241 4.399 4.640 0.000 0.000 0.194 387 D C 1.372 177.775 176.300 0.172 0.000 1.001 387 D CA 0.882 54.962 54.000 0.133 0.000 0.849 387 D CB -0.400 40.463 40.800 0.105 0.000 0.939 387 D HN 0.413 nan 8.370 nan 0.000 0.449 388 F N 1.157 121.141 119.950 0.057 0.000 2.126 388 F HA -0.187 4.340 4.527 0.000 0.000 0.299 388 F C 2.462 178.317 175.800 0.092 0.000 1.096 388 F CA 1.520 59.557 58.000 0.061 0.000 1.255 388 F CB 0.069 39.083 39.000 0.024 0.000 0.997 388 F HN -0.185 nan 8.300 nan 0.000 0.479 389 R N -0.172 120.509 120.500 0.301 0.000 2.093 389 R HA -0.080 4.260 4.340 0.000 0.000 0.224 389 R C 2.069 178.540 176.300 0.284 0.000 1.101 389 R CA 1.419 57.659 56.100 0.234 0.000 0.979 389 R CB -0.409 30.047 30.300 0.260 0.000 0.877 389 R HN 0.263 nan 8.270 nan 0.000 0.441 390 V N 1.815 121.882 119.914 0.255 0.000 2.282 390 V HA -0.313 3.807 4.120 0.000 0.000 0.249 390 V C 2.450 178.652 176.094 0.178 0.000 1.057 390 V CA 2.316 64.759 62.300 0.238 0.000 1.032 390 V CB -0.600 31.313 31.823 0.150 0.000 0.645 390 V HN 0.409 nan 8.190 nan 0.000 0.447 391 K N -0.975 119.474 120.400 0.082 0.000 2.057 391 K HA -0.233 4.087 4.320 0.000 0.000 0.206 391 K C 2.249 178.857 176.600 0.013 0.000 1.050 391 K CA 1.774 58.067 56.287 0.009 0.000 0.935 391 K CB -0.350 32.108 32.500 -0.070 0.000 0.715 391 K HN 0.541 nan 8.250 nan 0.000 0.439 392 Y N 0.308 120.512 120.300 -0.159 0.000 2.097 392 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 392 Y C 1.784 177.648 175.900 -0.060 0.000 1.152 392 Y CA 2.075 60.067 58.100 -0.180 0.000 1.136 392 Y CB -0.409 37.827 38.460 -0.373 0.000 0.975 392 Y HN 0.111 nan 8.280 nan 0.000 0.498 393 Y N 0.172 120.648 120.300 0.294 0.000 2.181 393 Y HA -0.298 4.252 4.550 0.000 0.000 0.288 393 Y C 2.799 178.730 175.900 0.053 0.000 1.146 393 Y CA 1.504 59.736 58.100 0.220 0.000 1.164 393 Y CB -0.514 38.085 38.460 0.231 0.000 0.982 393 Y HN 0.288 nan 8.280 nan 0.000 0.515 394 N N 0.746 119.541 118.700 0.159 0.000 2.084 394 N HA -0.200 4.540 4.740 0.000 0.000 0.190 394 N C 1.485 176.993 175.510 -0.002 0.000 1.030 394 N CA 1.682 54.746 53.050 0.024 0.000 0.849 394 N CB -0.075 38.415 38.487 0.005 0.000 1.012 394 N HN 0.493 nan 8.380 nan 0.000 0.423 395 E N -0.877 119.335 120.200 0.019 0.000 2.072 395 E HA -0.158 4.192 4.350 0.000 0.000 0.191 395 E C 1.812 178.424 176.600 0.020 0.000 0.985 395 E CA 0.921 57.316 56.400 -0.009 0.000 0.801 395 E CB -0.157 29.524 29.700 -0.030 0.000 0.750 395 E HN 0.507 nan 8.360 nan 0.000 0.452 396 Y N 0.673 120.905 120.300 -0.113 0.000 2.220 396 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 396 Y C 2.244 178.274 175.900 0.217 0.000 1.129 396 Y CA 0.639 58.768 58.100 0.048 0.000 1.161 396 Y CB 0.044 38.406 38.460 -0.164 0.000 0.997 396 Y HN -0.018 nan 8.280 nan 0.000 0.522 397 I N -0.179 120.503 120.570 0.187 0.000 2.286 397 I HA -0.336 3.834 4.170 0.000 0.000 0.248 397 I C 2.205 178.252 176.117 -0.118 0.000 1.115 397 I CA 1.422 62.676 61.300 -0.076 0.000 1.392 397 I CB -0.319 37.435 38.000 -0.411 0.000 1.065 397 I HN 0.174 nan 8.210 nan 0.000 0.418 398 R N 0.532 120.971 120.500 -0.102 0.000 2.115 398 R HA -0.067 4.273 4.340 0.000 0.000 0.230 398 R C 2.424 178.665 176.300 -0.100 0.000 1.111 398 R CA 1.227 57.255 56.100 -0.120 0.000 0.976 398 R CB -0.353 29.882 30.300 -0.109 0.000 0.870 398 R HN 0.355 nan 8.270 nan 0.000 0.445 399 A N 1.297 124.079 122.820 -0.062 0.000 1.898 399 A HA -0.170 4.150 4.320 0.000 0.000 0.216 399 A C 2.132 179.603 177.584 -0.188 0.000 1.181 399 A CA 1.195 53.171 52.037 -0.102 0.000 0.620 399 A CB -0.425 18.523 19.000 -0.087 0.000 0.819 399 A HN 0.298 nan 8.150 nan 0.000 0.442 400 M N -0.139 119.342 119.600 -0.198 0.000 2.117 400 M HA -0.134 4.347 4.480 0.000 0.000 0.262 400 M C 1.853 178.041 176.300 -0.186 0.000 1.065 400 M CA 1.953 57.067 55.300 -0.310 0.000 1.114 400 M CB -0.253 32.266 32.600 -0.135 0.000 1.361 400 M HN 0.192 nan 8.290 nan 0.000 0.408 401 V N 0.537 120.353 119.914 -0.163 0.000 2.332 401 V HA -0.282 3.838 4.120 0.000 0.000 0.248 401 V C 2.286 178.305 176.094 -0.126 0.000 1.055 401 V CA 2.378 64.583 62.300 -0.159 0.000 1.038 401 V CB -1.295 30.422 31.823 -0.177 0.000 0.651 401 V HN 0.590 nan 8.190 nan 0.000 0.450 402 T N 0.348 114.828 114.554 -0.124 0.000 2.708 402 T HA -0.163 4.187 4.350 0.000 0.000 0.266 402 T C 2.096 176.737 174.700 -0.097 0.000 1.037 402 T CA 1.630 63.669 62.100 -0.102 0.000 1.146 402 T CB -0.473 68.336 68.868 -0.098 0.000 0.865 402 T HN 0.583 nan 8.240 nan 0.000 0.435 403 A N 1.010 123.752 122.820 -0.131 0.000 1.908 403 A HA -0.089 4.231 4.320 0.000 0.000 0.218 403 A C 2.597 180.142 177.584 -0.065 0.000 1.181 403 A CA 1.611 53.577 52.037 -0.117 0.000 0.627 403 A CB -1.099 17.788 19.000 -0.189 0.000 0.818 403 A HN 0.357 nan 8.150 nan 0.000 0.445 404 V N -0.075 119.799 119.914 -0.066 0.000 2.261 404 V HA -0.264 3.856 4.120 0.000 0.000 0.246 404 V C 2.464 178.544 176.094 -0.024 0.000 1.047 404 V CA 2.354 64.638 62.300 -0.026 0.000 1.015 404 V CB -0.863 30.940 31.823 -0.033 0.000 0.642 404 V HN 0.645 nan 8.190 nan 0.000 0.446 405 E N -0.170 120.002 120.200 -0.046 0.000 2.046 405 E HA -0.117 4.233 4.350 0.000 0.000 0.190 405 E C 2.202 178.784 176.600 -0.031 0.000 0.982 405 E CA 1.232 57.608 56.400 -0.040 0.000 0.800 405 E CB -0.091 29.577 29.700 -0.054 0.000 0.756 405 E HN 0.486 nan 8.360 nan 0.000 0.449 406 L N 0.616 121.819 121.223 -0.033 0.000 2.168 406 L HA -0.026 4.314 4.340 0.000 0.000 0.203 406 L C 1.639 178.503 176.870 -0.011 0.000 1.078 406 L CA 0.660 55.485 54.840 -0.025 0.000 0.780 406 L CB -0.059 41.982 42.059 -0.030 0.000 0.939 406 L HN 0.023 nan 8.230 nan 0.000 0.451 407 D N 0.138 120.536 120.400 -0.004 0.000 2.350 407 D HA 0.041 4.681 4.640 0.000 0.000 0.213 407 D C 1.273 177.623 176.300 0.082 0.000 1.031 407 D CA 0.947 54.965 54.000 0.030 0.000 0.861 407 D CB 0.543 41.349 40.800 0.011 0.000 0.926 407 D HN 0.386 nan 8.370 nan 0.000 0.520 408 G N 1.647 110.477 108.800 0.049 0.000 2.221 408 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 408 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 408 G C 0.405 175.407 174.900 0.170 0.000 1.041 408 G CA 0.073 45.209 45.100 0.061 0.000 0.807 408 G HN 0.257 nan 8.290 nan 0.000 0.502 409 V N 0.378 120.375 119.914 0.139 0.000 2.614 409 V HA 0.245 4.365 4.120 0.000 0.000 0.291 409 V C 0.978 177.144 176.094 0.120 0.000 1.049 409 V CA -0.084 62.297 62.300 0.136 0.000 1.038 409 V CB 1.564 33.395 31.823 0.012 0.000 0.980 409 V HN 0.426 nan 8.190 nan 0.000 0.481 410 N N 4.482 123.269 118.700 0.145 0.000 3.188 410 N HA 0.144 4.884 4.740 0.000 0.000 0.279 410 N C -0.643 174.921 175.510 0.089 0.000 1.213 410 N CA -0.111 53.012 53.050 0.121 0.000 1.138 410 N CB 0.149 38.721 38.487 0.142 0.000 1.417 410 N HN 0.432 nan 8.380 nan 0.000 0.526 411 V N 3.412 123.392 119.914 0.110 0.000 2.488 411 V HA 0.179 4.300 4.120 0.000 0.000 0.277 411 V C 1.253 177.393 176.094 0.076 0.000 1.046 411 V CA -0.214 62.161 62.300 0.126 0.000 0.986 411 V CB 1.370 33.354 31.823 0.269 0.000 0.989 411 V HN 0.397 nan 8.190 nan 0.000 0.475 412 K N 2.873 123.085 120.400 -0.313 0.000 2.367 412 K HA 0.362 4.682 4.320 0.000 0.000 0.195 412 K C 0.624 176.603 176.600 -1.035 0.000 1.060 412 K CA 0.583 56.507 56.287 -0.605 0.000 1.022 412 K CB 1.372 33.346 32.500 -0.877 0.000 0.894 412 K HN 0.854 nan 8.250 nan 0.000 0.540 413 G N 0.134 108.328 108.800 -1.010 0.000 2.547 413 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 413 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 413 G C -2.315 172.438 174.900 -0.245 0.000 1.471 413 G CA -0.618 43.919 45.100 -0.938 0.000 0.798 413 G HN 0.006 nan 8.290 nan 0.000 0.504 414 Y N 0.012 120.090 120.300 -0.370 0.000 2.401 414 Y HA 0.718 5.268 4.550 0.000 0.000 0.330 414 Y C -1.886 173.870 175.900 -0.240 0.000 1.071 414 Y CA -1.348 56.787 58.100 0.058 0.000 1.049 414 Y CB 1.697 40.416 38.460 0.432 0.000 1.239 414 Y HN 0.470 nan 8.280 nan 0.000 0.437 415 F N 4.928 124.705 119.950 -0.288 0.000 2.477 415 F HA 0.721 5.248 4.527 0.000 0.000 0.335 415 F C 0.194 175.851 175.800 -0.239 0.000 1.130 415 F CA -0.967 56.920 58.000 -0.188 0.000 0.948 415 F CB 1.847 40.799 39.000 -0.080 0.000 1.154 415 F HN 0.689 nan 8.300 nan 0.000 0.439 416 A N 4.446 127.314 122.820 0.080 0.000 2.451 416 A HA 0.122 4.442 4.320 0.000 0.000 0.266 416 A C -0.847 177.042 177.584 0.508 0.000 1.119 416 A CA -0.367 51.857 52.037 0.312 0.000 0.786 416 A CB 0.206 19.316 19.000 0.183 0.000 1.061 416 A HN 0.884 nan 8.150 nan 0.000 0.503 417 W N 4.009 125.540 121.300 0.385 0.000 2.316 417 W HA 0.514 5.174 4.660 0.000 0.000 0.308 417 W C -0.460 176.346 176.519 0.477 0.000 1.106 417 W CA -0.160 57.405 57.345 0.366 0.000 1.262 417 W CB 1.465 31.095 29.460 0.283 0.000 1.233 417 W HN 0.681 nan 8.180 nan 0.000 0.447 418 S N 4.324 119.969 115.700 -0.092 0.000 2.632 418 S HA 0.283 4.753 4.470 0.000 0.000 0.289 418 S C 0.447 174.999 174.600 -0.079 0.000 1.115 418 S CA -0.724 57.148 58.200 -0.547 0.000 0.889 418 S CB 1.561 63.974 63.200 -1.313 0.000 1.116 418 S HN 0.541 nan 8.310 nan 0.000 0.486 419 L N 2.555 123.752 121.223 -0.044 0.000 2.043 419 L HA 0.154 4.494 4.340 0.000 0.000 0.212 419 L C 0.688 177.455 176.870 -0.172 0.000 1.075 419 L CA 2.046 56.814 54.840 -0.119 0.000 0.752 419 L CB -0.556 41.490 42.059 -0.021 0.000 0.891 419 L HN 0.814 nan 8.230 nan 0.000 0.432 420 M N -3.000 116.508 119.600 -0.152 0.000 2.569 420 M HA 0.408 4.888 4.480 0.000 0.000 0.279 420 M C -1.282 174.977 176.300 -0.068 0.000 1.253 420 M CA -0.980 54.255 55.300 -0.108 0.000 0.867 420 M CB 1.336 33.864 32.600 -0.120 0.000 1.727 420 M HN -0.318 nan 8.290 nan 0.000 0.467 421 D N 3.002 123.396 120.400 -0.009 0.000 2.472 421 D HA 0.339 4.979 4.640 0.000 0.000 0.237 421 D C -0.617 175.776 176.300 0.154 0.000 1.141 421 D CA 0.942 54.993 54.000 0.085 0.000 0.875 421 D CB 0.472 41.330 40.800 0.095 0.000 1.192 421 D HN 0.802 nan 8.370 nan 0.000 0.450 422 N N -0.424 118.390 118.700 0.190 0.000 3.364 422 N HA 0.230 4.970 4.740 0.000 0.000 0.294 422 N C -1.428 174.094 175.510 0.019 0.000 1.562 422 N CA -0.884 52.271 53.050 0.176 0.000 0.862 422 N CB 0.116 38.602 38.487 -0.001 0.000 1.691 422 N HN 0.181 nan 8.380 nan 0.000 0.572 423 F N 0.945 120.663 119.950 -0.386 0.000 2.490 423 F HA 0.294 4.821 4.527 0.000 0.000 0.357 423 F C 0.633 175.987 175.800 -0.743 0.000 1.166 423 F CA -0.366 57.099 58.000 -0.892 0.000 1.116 423 F CB 0.367 38.834 39.000 -0.888 0.000 1.171 423 F HN 0.634 nan 8.300 nan 0.000 0.576 424 E N 7.208 126.830 120.200 -0.963 0.000 2.232 424 E HA 0.183 4.533 4.350 0.000 0.000 0.296 424 E C -0.163 176.041 176.600 -0.660 0.000 1.372 424 E CA -0.121 55.919 56.400 -0.599 0.000 1.527 424 E CB -0.496 29.186 29.700 -0.030 0.000 1.424 424 E HN 0.703 nan 8.360 nan 0.000 0.485 425 W N 0.914 121.600 121.300 -1.024 0.000 2.259 425 W HA -0.474 4.186 4.660 0.000 0.000 0.293 425 W C 1.816 178.106 176.519 -0.383 0.000 1.351 425 W CA 1.042 57.892 57.345 -0.825 0.000 1.295 425 W CB -1.667 27.381 29.460 -0.686 0.000 0.892 425 W HN 0.326 nan 8.180 nan 0.000 0.520 426 A N -0.160 122.906 122.820 0.410 0.000 2.121 426 A HA -0.109 4.211 4.320 0.000 0.000 0.218 426 A C 1.346 179.082 177.584 0.253 0.000 1.154 426 A CA 2.257 54.586 52.037 0.486 0.000 0.679 426 A CB -0.689 18.721 19.000 0.684 0.000 0.795 426 A HN 0.517 nan 8.150 nan 0.000 0.458 427 D N -1.004 119.483 120.400 0.145 0.000 2.323 427 D HA 0.311 4.951 4.640 0.000 0.000 0.209 427 D C 1.556 177.818 176.300 -0.063 0.000 0.973 427 D CA 1.165 55.215 54.000 0.084 0.000 0.874 427 D CB -0.003 40.878 40.800 0.135 0.000 0.930 427 D HN 0.548 nan 8.370 nan 0.000 0.521 428 G N 0.664 109.263 108.800 -0.335 0.000 2.566 428 G HA2 -0.374 3.586 3.960 0.000 0.000 0.280 428 G HA3 -0.374 3.586 3.960 0.000 0.000 0.280 428 G C 0.493 175.092 174.900 -0.500 0.000 1.225 428 G CA 0.310 45.122 45.100 -0.480 0.000 0.966 428 G HN 0.310 nan 8.290 nan 0.000 0.560 429 Y N 0.292 120.582 120.300 -0.017 0.000 2.511 429 Y HA 0.256 4.806 4.550 0.000 0.000 0.279 429 Y C 2.826 178.746 175.900 0.033 0.000 1.157 429 Y CA 0.803 58.898 58.100 -0.008 0.000 1.300 429 Y CB -0.054 38.365 38.460 -0.069 0.000 1.052 429 Y HN 0.291 nan 8.280 nan 0.000 0.529 430 V N -0.945 119.045 119.914 0.127 0.000 2.358 430 V HA -0.207 3.913 4.120 0.000 0.000 0.246 430 V C 0.989 177.121 176.094 0.064 0.000 1.047 430 V CA 1.549 63.908 62.300 0.098 0.000 1.035 430 V CB -0.719 31.148 31.823 0.073 0.000 0.658 430 V HN 0.217 nan 8.190 nan 0.000 0.452 431 T N 2.671 117.256 114.554 0.051 0.000 2.737 431 T HA 0.348 4.698 4.350 0.000 0.000 0.296 431 T C 0.099 174.828 174.700 0.049 0.000 0.922 431 T CA -0.069 62.043 62.100 0.021 0.000 1.079 431 T CB 0.201 69.123 68.868 0.091 0.000 0.892 431 T HN 0.328 nan 8.240 nan 0.000 0.514 432 R N 2.492 122.970 120.500 -0.037 0.000 2.295 432 R HA 0.378 4.719 4.340 0.000 0.000 0.324 432 R C -0.304 175.939 176.300 -0.095 0.000 0.968 432 R CA -0.463 55.654 56.100 0.029 0.000 0.837 432 R CB 0.886 31.221 30.300 0.060 0.000 1.133 432 R HN 0.599 nan 8.270 nan 0.000 0.450 433 F N 0.210 120.233 119.950 0.123 0.000 2.678 433 F HA 0.245 4.772 4.527 0.000 0.000 0.305 433 F C 1.559 177.424 175.800 0.109 0.000 1.090 433 F CA -0.341 57.757 58.000 0.164 0.000 1.272 433 F CB 0.921 40.134 39.000 0.356 0.000 1.060 433 F HN 0.619 nan 8.300 nan 0.000 0.576 434 G N 0.379 109.298 108.800 0.198 0.000 2.527 434 G HA2 0.331 4.291 3.960 0.000 0.000 0.248 434 G HA3 0.331 4.291 3.960 0.000 0.000 0.248 434 G C 0.973 175.970 174.900 0.160 0.000 1.231 434 G CA -0.001 45.169 45.100 0.117 0.000 0.838 434 G HN 0.139 nan 8.290 nan 0.000 0.570 435 V N -0.900 119.098 119.914 0.140 0.000 3.623 435 V HA 0.271 4.391 4.120 0.000 0.000 0.271 435 V C 0.697 176.825 176.094 0.056 0.000 1.248 435 V CA 0.693 63.078 62.300 0.141 0.000 1.156 435 V CB -0.725 31.190 31.823 0.154 0.000 0.870 435 V HN 0.438 nan 8.190 nan 0.000 0.453 436 T N 0.876 115.441 114.554 0.018 0.000 2.841 436 T HA 0.462 4.812 4.350 0.000 0.000 0.285 436 T C -1.177 173.562 174.700 0.066 0.000 0.991 436 T CA -0.240 61.870 62.100 0.018 0.000 0.966 436 T CB 1.679 70.494 68.868 -0.088 0.000 0.962 436 T HN 0.363 nan 8.240 nan 0.000 0.438 437 Y N 3.396 123.705 120.300 0.015 0.000 2.319 437 Y HA 0.533 5.083 4.550 0.000 0.000 0.328 437 Y C -0.668 175.213 175.900 -0.031 0.000 1.133 437 Y CA -0.354 57.743 58.100 -0.005 0.000 1.265 437 Y CB 0.644 39.113 38.460 0.016 0.000 1.218 437 Y HN 0.378 nan 8.280 nan 0.000 0.508 438 V N 6.344 125.728 119.914 -0.884 0.000 2.409 438 V HA 0.128 4.249 4.120 0.000 0.000 0.291 438 V C -0.613 174.730 176.094 -1.251 0.000 1.020 438 V CA -0.957 60.841 62.300 -0.838 0.000 0.848 438 V CB 1.464 32.843 31.823 -0.740 0.000 0.990 438 V HN 0.707 nan 8.190 nan 0.000 0.430 439 D N 4.362 124.437 120.400 -0.540 0.000 2.517 439 D HA 0.175 4.816 4.640 0.000 0.000 0.220 439 D C -0.295 175.873 176.300 -0.221 0.000 1.158 439 D CA -0.173 53.662 54.000 -0.274 0.000 0.992 439 D CB -0.076 40.847 40.800 0.205 0.000 1.058 439 D HN 0.477 nan 8.370 nan 0.000 0.516 440 Y N 1.741 121.941 120.300 -0.167 0.000 2.650 440 Y HA -0.028 4.522 4.550 0.000 0.000 0.331 440 Y C 1.838 177.678 175.900 -0.101 0.000 1.165 440 Y CA 0.207 58.212 58.100 -0.158 0.000 1.473 440 Y CB 0.447 38.765 38.460 -0.237 0.000 1.224 440 Y HN 0.470 nan 8.280 nan 0.000 0.533 441 E N 0.717 120.951 120.200 0.057 0.000 4.756 441 E HA -0.357 3.993 4.350 0.000 0.000 0.242 441 E C 0.517 177.130 176.600 0.021 0.000 0.834 441 E CA 0.888 57.301 56.400 0.023 0.000 2.024 441 E CB -0.962 28.747 29.700 0.015 0.000 1.768 441 E HN 0.705 nan 8.360 nan 0.000 0.481 442 N N 0.583 119.303 118.700 0.032 0.000 2.906 442 N HA 0.090 4.830 4.740 0.000 0.000 0.282 442 N C 0.667 176.203 175.510 0.044 0.000 1.293 442 N CA 1.492 54.569 53.050 0.045 0.000 1.059 442 N CB -0.449 38.082 38.487 0.072 0.000 1.388 442 N HN 0.556 nan 8.380 nan 0.000 0.533 443 G N 0.935 109.745 108.800 0.015 0.000 2.148 443 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 443 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 443 G C 0.278 175.161 174.900 -0.028 0.000 0.981 443 G CA 0.272 45.369 45.100 -0.004 0.000 0.670 443 G HN 0.488 nan 8.290 nan 0.000 0.528 444 Q N -1.829 117.951 119.800 -0.034 0.000 2.481 444 Q HA -0.179 4.161 4.340 0.000 0.000 0.258 444 Q C 0.725 176.652 176.000 -0.121 0.000 0.961 444 Q CA 1.759 57.515 55.803 -0.079 0.000 1.121 444 Q CB -1.104 27.596 28.738 -0.064 0.000 1.503 444 Q HN 0.753 nan 8.270 nan 0.000 0.544 445 K N 1.226 121.572 120.400 -0.091 0.000 2.489 445 K HA 0.130 4.450 4.320 0.000 0.000 0.278 445 K C 0.471 176.874 176.600 -0.328 0.000 1.000 445 K CA 0.232 56.378 56.287 -0.236 0.000 1.012 445 K CB 0.338 32.694 32.500 -0.240 0.000 0.903 445 K HN 0.090 nan 8.250 nan 0.000 0.485 446 R N 1.954 122.174 120.500 -0.467 0.000 2.265 446 R HA 0.322 4.662 4.340 0.000 0.000 0.319 446 R C -0.713 175.274 176.300 -0.521 0.000 1.006 446 R CA -0.148 55.745 56.100 -0.344 0.000 0.880 446 R CB 0.426 30.574 30.300 -0.253 0.000 1.077 446 R HN 0.344 nan 8.270 nan 0.000 0.454 447 F N 4.294 124.244 119.950 -0.000 0.000 2.513 447 F HA 0.380 4.907 4.527 0.000 0.000 0.358 447 F C -1.949 173.868 175.800 0.027 0.000 1.118 447 F CA -2.666 55.354 58.000 0.033 0.000 1.037 447 F CB 1.763 40.819 39.000 0.092 0.000 1.276 447 F HN 0.319 nan 8.300 nan 0.000 0.446 448 P HA 0.043 nan 4.420 nan 0.000 0.265 448 P C -0.384 176.979 177.300 0.105 0.000 1.193 448 P CA 0.034 63.172 63.100 0.065 0.000 0.765 448 P CB 0.701 32.413 31.700 0.019 0.000 0.823 449 K N 2.192 122.652 120.400 0.099 0.000 2.127 449 K HA 0.188 4.508 4.320 0.000 0.000 0.240 449 K C 1.430 178.088 176.600 0.096 0.000 1.024 449 K CA -0.663 55.684 56.287 0.099 0.000 0.918 449 K CB 0.556 33.125 32.500 0.115 0.000 1.108 449 K HN 0.256 nan 8.250 nan 0.000 0.485 450 K N 0.920 121.375 120.400 0.092 0.000 2.103 450 K HA -0.200 4.120 4.320 0.000 0.000 0.207 450 K C 2.028 178.701 176.600 0.122 0.000 1.048 450 K CA 2.144 58.487 56.287 0.093 0.000 0.930 450 K CB -0.128 32.421 32.500 0.082 0.000 0.716 450 K HN 0.653 nan 8.250 nan 0.000 0.444 451 S N 0.349 116.146 115.700 0.162 0.000 2.383 451 S HA -0.173 4.297 4.470 0.000 0.000 0.229 451 S C 2.188 176.900 174.600 0.187 0.000 1.030 451 S CA 1.089 59.419 58.200 0.217 0.000 1.002 451 S CB -0.517 62.882 63.200 0.332 0.000 0.829 451 S HN 0.396 nan 8.310 nan 0.000 0.467 452 A N 2.431 125.348 122.820 0.161 0.000 1.940 452 A HA -0.096 4.224 4.320 0.000 0.000 0.219 452 A C 2.226 179.928 177.584 0.195 0.000 1.176 452 A CA 1.665 53.794 52.037 0.153 0.000 0.631 452 A CB -0.561 18.452 19.000 0.021 0.000 0.814 452 A HN 0.664 nan 8.150 nan 0.000 0.446 453 K N 0.233 120.716 120.400 0.138 0.000 2.418 453 K HA -0.014 4.306 4.320 0.000 0.000 0.195 453 K C 1.990 178.656 176.600 0.110 0.000 1.035 453 K CA 0.998 57.360 56.287 0.125 0.000 1.003 453 K CB 0.002 32.556 32.500 0.089 0.000 0.793 453 K HN 0.633 nan 8.250 nan 0.000 0.494 454 S N 0.665 116.425 115.700 0.101 0.000 2.470 454 S HA 0.040 4.510 4.470 0.000 0.000 0.225 454 S C 1.910 176.499 174.600 -0.019 0.000 1.006 454 S CA 0.185 58.414 58.200 0.049 0.000 0.934 454 S CB -0.250 62.989 63.200 0.065 0.000 0.778 454 S HN 0.158 nan 8.310 nan 0.000 0.517 455 L N 0.737 121.957 121.223 -0.004 0.000 2.072 455 L HA 0.054 4.394 4.340 0.000 0.000 0.205 455 L C 2.759 179.434 176.870 -0.326 0.000 1.079 455 L CA 1.444 56.166 54.840 -0.196 0.000 0.752 455 L CB -0.574 41.387 42.059 -0.163 0.000 0.906 455 L HN 0.317 nan 8.230 nan 0.000 0.436 456 K N 1.064 121.429 120.400 -0.057 0.000 2.009 456 K HA -0.134 4.186 4.320 0.000 0.000 0.210 456 K C -0.612 175.995 176.600 0.012 0.000 1.049 456 K CA 1.595 57.937 56.287 0.091 0.000 0.929 456 K CB -1.273 31.421 32.500 0.324 0.000 0.714 456 K HN 0.089 nan 8.250 nan 0.000 0.440 457 P HA -0.120 nan 4.420 nan 0.000 0.217 457 P C 1.240 178.471 177.300 -0.114 0.000 1.150 457 P CA 0.801 63.881 63.100 -0.033 0.000 0.832 457 P CB 0.005 31.692 31.700 -0.022 0.000 0.787 458 L N -1.457 119.635 121.223 -0.218 0.000 1.994 458 L HA -0.087 4.253 4.340 0.000 0.000 0.208 458 L C 2.144 178.742 176.870 -0.453 0.000 1.071 458 L CA 1.939 56.559 54.840 -0.368 0.000 0.745 458 L CB -1.469 40.287 42.059 -0.505 0.000 0.892 458 L HN -0.163 nan 8.230 nan 0.000 0.431 459 F N -0.024 119.671 119.950 -0.426 0.000 2.234 459 F HA -0.154 4.373 4.527 0.000 0.000 0.299 459 F C 2.264 177.947 175.800 -0.195 0.000 1.087 459 F CA 1.205 58.943 58.000 -0.437 0.000 1.340 459 F CB -0.702 37.759 39.000 -0.898 0.000 1.031 459 F HN 0.181 nan 8.300 nan 0.000 0.500 460 D N -0.086 120.336 120.400 0.037 0.000 2.178 460 D HA -0.171 4.469 4.640 0.000 0.000 0.201 460 D C 2.262 178.569 176.300 0.011 0.000 0.980 460 D CA 0.959 54.999 54.000 0.066 0.000 0.842 460 D CB -0.294 40.547 40.800 0.068 0.000 0.948 460 D HN 0.297 nan 8.370 nan 0.000 0.472 461 E N 0.370 120.541 120.200 -0.047 0.000 2.158 461 E HA -0.076 4.274 4.350 0.000 0.000 0.191 461 E C 2.083 178.636 176.600 -0.079 0.000 0.982 461 E CA 0.362 56.723 56.400 -0.065 0.000 0.823 461 E CB 0.129 29.773 29.700 -0.093 0.000 0.766 461 E HN 0.296 nan 8.360 nan 0.000 0.468 462 L N 0.354 121.511 121.223 -0.110 0.000 2.202 462 L HA 0.167 4.507 4.340 0.000 0.000 0.205 462 L C 1.306 178.129 176.870 -0.078 0.000 1.083 462 L CA 0.127 54.887 54.840 -0.133 0.000 0.790 462 L CB 0.007 41.923 42.059 -0.238 0.000 0.942 462 L HN -0.047 nan 8.230 nan 0.000 0.452 463 I N 1.367 121.931 120.570 -0.010 0.000 2.452 463 I HA 0.106 4.276 4.170 0.000 0.000 0.287 463 I C 0.790 176.933 176.117 0.043 0.000 1.079 463 I CA -0.385 60.940 61.300 0.042 0.000 1.387 463 I CB 0.838 38.928 38.000 0.150 0.000 1.404 463 I HN 0.034 nan 8.210 nan 0.000 0.522 464 A N 5.675 128.516 122.820 0.035 0.000 2.498 464 A HA 0.543 4.863 4.320 0.000 0.000 0.239 464 A C 0.481 178.094 177.584 0.048 0.000 1.068 464 A CA -0.039 52.017 52.037 0.032 0.000 0.766 464 A CB 0.221 19.238 19.000 0.029 0.000 1.003 464 A HN 0.854 nan 8.150 nan 0.000 0.497 465 A N 0.000 122.843 122.820 0.038 0.000 2.254 465 A HA 0.000 4.320 4.320 0.000 0.000 0.244 465 A CA 0.000 52.062 52.037 0.041 0.000 0.836 465 A CB 0.000 19.021 19.000 0.035 0.000 0.831 465 A HN 0.000 nan 8.150 nan 0.000 0.486