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 1a55_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYCYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 1 E CB 0.000 29.658 29.700 -0.071 0.000 0.812 2 A N 2.374 125.163 122.820 -0.051 0.000 2.413 2 A HA 0.802 5.129 4.320 0.011 0.000 0.307 2 A C -0.872 176.695 177.584 -0.029 0.000 1.087 2 A CA -0.655 51.368 52.037 -0.024 0.000 0.750 2 A CB 2.007 21.007 19.000 -0.000 0.000 1.296 2 A HN 0.364 nan 8.150 nan 0.000 0.423 3 S N 1.043 116.731 115.700 -0.019 0.000 2.429 3 S HA 0.618 5.095 4.470 0.011 0.000 0.302 3 S C -0.468 174.132 174.600 -0.001 0.000 1.115 3 S CA -0.345 57.843 58.200 -0.020 0.000 1.095 3 S CB 0.324 63.512 63.200 -0.020 0.000 0.987 3 S HN 0.509 nan 8.310 nan 0.000 0.474 4 L N 2.818 124.040 121.223 -0.001 0.000 2.330 4 L HA 0.715 5.062 4.340 0.011 0.000 0.271 4 L C 0.141 177.015 176.870 0.007 0.000 1.013 4 L CA -0.726 54.142 54.840 0.047 0.000 0.816 4 L CB 2.136 44.246 42.059 0.084 0.000 1.287 4 L HN 0.664 nan 8.230 nan 0.000 0.435 5 T N -1.383 113.151 114.554 -0.033 0.000 2.881 5 T HA 0.762 5.119 4.350 0.011 0.000 0.290 5 T C -0.334 174.082 174.700 -0.474 0.000 1.000 5 T CA -0.712 61.288 62.100 -0.167 0.000 0.978 5 T CB 1.930 70.728 68.868 -0.117 0.000 0.997 5 T HN 0.760 nan 8.240 nan 0.000 0.443 6 G N 0.479 108.830 108.800 -0.749 0.000 2.533 6 G HA2 0.853 4.820 3.960 0.011 0.000 0.304 6 G HA3 0.853 4.820 3.960 0.011 0.000 0.304 6 G C -1.319 173.166 174.900 -0.691 0.000 1.263 6 G CA -0.878 43.427 45.100 -1.325 0.000 0.964 6 G HN 1.225 nan 8.290 nan 0.000 0.479 7 A N -0.520 121.978 122.820 -0.537 0.000 2.547 7 A HA 1.038 5.364 4.320 0.011 0.000 0.297 7 A C 0.200 177.651 177.584 -0.221 0.000 1.056 7 A CA 0.385 52.123 52.037 -0.498 0.000 0.688 7 A CB 1.563 20.381 19.000 -0.303 0.000 1.282 7 A HN 2.505 nan 8.150 nan 0.000 0.400 8 G N -0.339 108.331 108.800 -0.217 0.000 2.384 8 G HA2 0.577 4.543 3.960 0.011 0.000 0.150 8 G HA3 0.577 4.543 3.960 0.011 0.000 0.150 8 G C 0.328 175.362 174.900 0.224 0.000 1.269 8 G CA 0.224 45.367 45.100 0.072 0.000 1.094 8 G HN 2.323 nan 8.290 nan 0.000 0.467 9 A N -0.105 122.901 122.820 0.310 0.000 2.603 9 A HA 0.435 4.762 4.320 0.011 0.000 0.235 9 A C 1.772 179.598 177.584 0.404 0.000 1.035 9 A CA 2.199 54.427 52.037 0.318 0.000 0.755 9 A CB -0.094 19.086 19.000 0.299 0.000 0.954 9 A HN 2.262 nan 8.150 nan 0.000 0.511 10 T N 0.254 115.001 114.554 0.322 0.000 3.051 10 T HA -0.044 4.313 4.350 0.011 0.000 0.255 10 T C 1.422 176.345 174.700 0.372 0.000 1.085 10 T CA 1.048 63.337 62.100 0.314 0.000 1.109 10 T CB -0.360 68.603 68.868 0.158 0.000 0.921 10 T HN 0.651 nan 8.240 nan 0.000 0.488 11 F N 4.718 124.774 119.950 0.178 0.000 2.063 11 F HA -0.008 4.527 4.527 0.012 0.000 0.298 11 F C -1.060 174.844 175.800 0.174 0.000 1.109 11 F CA 1.254 59.372 58.000 0.197 0.000 1.212 11 F CB -0.793 38.296 39.000 0.148 0.000 0.973 11 F HN 0.218 nan 8.300 nan 0.000 0.480 12 P HA 0.270 nan 4.420 nan 0.000 0.274 12 P C 0.985 177.835 177.300 -0.750 0.000 1.352 12 P CA 1.004 63.845 63.100 -0.432 0.000 0.947 12 P CB 0.177 31.385 31.700 -0.819 0.000 1.437 13 A N 2.135 124.797 122.820 -0.263 0.000 1.903 13 A HA -0.152 4.175 4.320 0.011 0.000 0.219 13 A C -0.209 177.273 177.584 -0.170 0.000 1.191 13 A CA 2.131 54.107 52.037 -0.101 0.000 0.638 13 A CB -2.249 16.905 19.000 0.257 0.000 0.823 13 A HN 0.216 nan 8.150 nan 0.000 0.451 14 P HA -0.134 nan 4.420 nan 0.000 0.215 14 P C 1.700 178.803 177.300 -0.328 0.000 1.157 14 P CA 2.038 64.996 63.100 -0.236 0.000 0.868 14 P CB -0.391 31.147 31.700 -0.271 0.000 0.788 15 V N -2.266 117.277 119.914 -0.618 0.000 2.295 15 V HA -0.264 3.863 4.120 0.011 0.000 0.246 15 V C 2.358 178.035 176.094 -0.695 0.000 1.049 15 V CA 1.811 63.577 62.300 -0.889 0.000 1.024 15 V CB -2.116 28.810 31.823 -1.496 0.000 0.648 15 V HN -0.028 nan 8.190 nan 0.000 0.447 16 Y N 1.430 121.382 120.300 -0.580 0.000 2.181 16 Y HA 0.001 4.558 4.550 0.012 0.000 0.288 16 Y C 2.751 178.622 175.900 -0.048 0.000 1.146 16 Y CA 0.644 58.592 58.100 -0.254 0.000 1.164 16 Y CB -1.570 36.679 38.460 -0.353 0.000 0.982 16 Y HN 0.229 nan 8.280 nan 0.000 0.515 17 A N 0.108 122.970 122.820 0.070 0.000 1.902 17 A HA -0.175 4.152 4.320 0.011 0.000 0.217 17 A C 2.402 180.061 177.584 0.125 0.000 1.181 17 A CA 1.663 53.767 52.037 0.111 0.000 0.623 17 A CB -0.479 18.563 19.000 0.070 0.000 0.818 17 A HN 0.188 nan 8.150 nan 0.000 0.443 18 K N -1.156 119.281 120.400 0.062 0.000 2.057 18 K HA -0.150 4.177 4.320 0.011 0.000 0.206 18 K C 1.856 178.644 176.600 0.313 0.000 1.050 18 K CA 1.175 57.527 56.287 0.109 0.000 0.935 18 K CB -0.320 32.183 32.500 0.005 0.000 0.715 18 K HN 0.694 nan 8.250 nan 0.000 0.439 19 W N 0.755 122.191 121.300 0.227 0.000 2.358 19 W HA -0.042 4.625 4.660 0.011 0.000 0.303 19 W C 2.297 179.050 176.519 0.392 0.000 1.208 19 W CA 0.990 58.561 57.345 0.377 0.000 1.274 19 W CB -1.102 28.545 29.460 0.312 0.000 1.138 19 W HN 0.135 nan 8.180 nan 0.000 0.515 20 A N -0.005 123.114 122.820 0.498 0.000 1.898 20 A HA -0.230 4.096 4.320 0.011 0.000 0.216 20 A C 1.795 179.477 177.584 0.164 0.000 1.181 20 A CA 2.170 54.355 52.037 0.247 0.000 0.620 20 A CB -1.067 18.006 19.000 0.122 0.000 0.819 20 A HN 0.254 nan 8.150 nan 0.000 0.442 21 D N -0.842 119.661 120.400 0.172 0.000 2.104 21 D HA -0.133 4.514 4.640 0.011 0.000 0.194 21 D C 1.955 178.333 176.300 0.130 0.000 0.994 21 D CA 2.180 56.255 54.000 0.124 0.000 0.830 21 D CB -0.126 40.745 40.800 0.118 0.000 0.959 21 D HN 0.375 nan 8.370 nan 0.000 0.452 22 T N -1.033 113.654 114.554 0.221 0.000 2.777 22 T HA -0.174 4.183 4.350 0.011 0.000 0.266 22 T C 1.611 176.369 174.700 0.096 0.000 1.040 22 T CA 1.142 63.392 62.100 0.249 0.000 1.141 22 T CB -0.685 68.469 68.868 0.477 0.000 0.868 22 T HN 0.227 nan 8.240 nan 0.000 0.444 23 Y N 1.759 121.878 120.300 -0.300 0.000 2.181 23 Y HA -0.147 4.410 4.550 0.011 0.000 0.288 23 Y C 2.722 178.408 175.900 -0.356 0.000 1.146 23 Y CA 1.245 58.922 58.100 -0.705 0.000 1.164 23 Y CB -0.504 37.485 38.460 -0.785 0.000 0.982 23 Y HN 0.204 nan 8.280 nan 0.000 0.515 24 Q N 0.090 119.798 119.800 -0.154 0.000 2.061 24 Q HA -0.259 4.088 4.340 0.011 0.000 0.204 24 Q C 2.162 178.076 176.000 -0.142 0.000 0.984 24 Q CA 2.202 57.908 55.803 -0.162 0.000 0.846 24 Q CB -0.071 28.623 28.738 -0.074 0.000 0.902 24 Q HN 0.446 nan 8.270 nan 0.000 0.421 25 K N 0.149 120.505 120.400 -0.075 0.000 2.063 25 K HA -0.210 4.117 4.320 0.011 0.000 0.208 25 K C 2.026 178.590 176.600 -0.060 0.000 1.048 25 K CA 1.643 57.906 56.287 -0.040 0.000 0.928 25 K CB -0.091 32.419 32.500 0.018 0.000 0.713 25 K HN 0.258 nan 8.250 nan 0.000 0.442 26 E N -0.319 119.829 120.200 -0.087 0.000 2.112 26 E HA -0.109 4.248 4.350 0.011 0.000 0.190 26 E C 1.493 177.984 176.600 -0.182 0.000 0.979 26 E CA 1.522 57.872 56.400 -0.083 0.000 0.814 26 E CB 0.377 30.081 29.700 0.007 0.000 0.762 26 E HN 0.411 nan 8.360 nan 0.000 0.460 27 T N -5.083 109.263 114.554 -0.347 0.000 2.958 27 T HA 0.310 4.667 4.350 0.011 0.000 0.256 27 T C 1.398 175.900 174.700 -0.330 0.000 0.983 27 T CA 0.614 62.474 62.100 -0.399 0.000 0.924 27 T CB 1.000 69.412 68.868 -0.760 0.000 1.136 27 T HN 0.249 nan 8.240 nan 0.000 0.506 28 G N 2.188 110.812 108.800 -0.293 0.000 2.205 28 G HA2 -0.259 3.708 3.960 0.011 0.000 0.261 28 G HA3 -0.259 3.708 3.960 0.011 0.000 0.261 28 G C -0.015 174.751 174.900 -0.223 0.000 0.980 28 G CA 0.013 44.988 45.100 -0.208 0.000 0.632 28 G HN 0.647 nan 8.290 nan 0.000 0.533 29 N N 0.930 119.422 118.700 -0.346 0.000 2.513 29 N HA 0.374 5.121 4.740 0.011 0.000 0.268 29 N C 0.110 175.526 175.510 -0.157 0.000 1.180 29 N CA 0.456 53.363 53.050 -0.238 0.000 0.948 29 N CB 0.794 39.131 38.487 -0.250 0.000 1.083 29 N HN 0.390 nan 8.380 nan 0.000 0.455 30 K N 0.813 121.154 120.400 -0.099 0.000 2.213 30 K HA 0.451 4.778 4.320 0.011 0.000 0.270 30 K C -0.785 175.758 176.600 -0.095 0.000 1.002 30 K CA -0.560 55.679 56.287 -0.080 0.000 0.868 30 K CB 1.472 33.938 32.500 -0.057 0.000 1.093 30 K HN 0.176 nan 8.250 nan 0.000 0.454 31 V N 3.316 123.150 119.914 -0.132 0.000 2.417 31 V HA 0.294 4.421 4.120 0.011 0.000 0.291 31 V C -0.414 175.660 176.094 -0.033 0.000 1.024 31 V CA -0.963 61.241 62.300 -0.159 0.000 0.861 31 V CB 1.399 32.934 31.823 -0.480 0.000 0.985 31 V HN 0.794 nan 8.190 nan 0.000 0.436 32 N N 3.398 122.099 118.700 0.001 0.000 2.407 32 N HA 0.389 5.136 4.740 0.011 0.000 0.277 32 N C -2.015 173.535 175.510 0.065 0.000 0.995 32 N CA -0.383 52.685 53.050 0.029 0.000 0.903 32 N CB 1.812 40.292 38.487 -0.011 0.000 1.218 32 N HN 0.677 nan 8.380 nan 0.000 0.487 33 Y N 2.321 122.622 120.300 0.002 0.000 2.364 33 Y HA 0.292 4.848 4.550 0.011 0.000 0.340 33 Y C -0.852 175.070 175.900 0.037 0.000 0.975 33 Y CA -0.470 57.649 58.100 0.031 0.000 1.089 33 Y CB 1.485 40.052 38.460 0.178 0.000 1.192 33 Y HN 0.450 nan 8.280 nan 0.000 0.454 34 Q N 3.902 123.393 119.800 -0.515 0.000 2.348 34 Q HA 0.462 4.809 4.340 0.011 0.000 0.265 34 Q C -0.178 175.532 176.000 -0.483 0.000 0.998 34 Q CA -0.889 54.718 55.803 -0.328 0.000 0.831 34 Q CB 1.847 30.454 28.738 -0.217 0.000 1.251 34 Q HN 0.969 nan 8.270 nan 0.000 0.456 35 G N 2.918 111.639 108.800 -0.131 0.000 2.439 35 G HA2 0.384 4.351 3.960 0.011 0.000 0.298 35 G HA3 0.384 4.351 3.960 0.011 0.000 0.298 35 G C 0.450 175.356 174.900 0.010 0.000 1.044 35 G CA -0.166 44.963 45.100 0.048 0.000 1.168 35 G HN 0.816 nan 8.290 nan 0.000 0.433 36 I N 0.441 121.010 120.570 -0.002 0.000 4.390 36 I HA 0.536 4.713 4.170 0.011 0.000 0.334 36 I C 0.732 176.875 176.117 0.044 0.000 1.379 36 I CA -0.201 61.104 61.300 0.008 0.000 1.197 36 I CB 0.186 38.171 38.000 -0.025 0.000 1.396 36 I HN 0.740 nan 8.210 nan 0.000 0.511 37 G N 1.450 110.298 108.800 0.080 0.000 2.712 37 G HA2 -0.205 3.762 3.960 0.011 0.000 0.686 37 G HA3 -0.205 3.762 3.960 0.011 0.000 0.686 37 G C 0.188 175.152 174.900 0.107 0.000 1.321 37 G CA -0.145 45.022 45.100 0.110 0.000 0.813 37 G HN 0.134 nan 8.290 nan 0.000 0.599 38 S N 0.340 116.115 115.700 0.125 0.000 2.383 38 S HA -0.141 4.336 4.470 0.011 0.000 0.229 38 S C 2.726 177.365 174.600 0.065 0.000 1.030 38 S CA 2.079 60.340 58.200 0.103 0.000 1.002 38 S CB -0.280 62.977 63.200 0.094 0.000 0.829 38 S HN 0.954 nan 8.310 nan 0.000 0.467 39 S N 1.366 117.104 115.700 0.065 0.000 2.370 39 S HA -0.077 4.400 4.470 0.011 0.000 0.226 39 S C 2.243 176.864 174.600 0.035 0.000 1.033 39 S CA 1.164 59.391 58.200 0.045 0.000 1.011 39 S CB -0.999 62.236 63.200 0.057 0.000 0.852 39 S HN 0.662 nan 8.310 nan 0.000 0.457 40 G N 1.436 110.258 108.800 0.037 0.000 2.418 40 G HA2 -0.064 3.902 3.960 0.011 0.000 0.217 40 G HA3 -0.064 3.902 3.960 0.011 0.000 0.217 40 G C 1.465 176.371 174.900 0.010 0.000 1.158 40 G CA 0.941 46.053 45.100 0.020 0.000 0.771 40 G HN 0.566 nan 8.290 nan 0.000 0.545 41 G N 0.405 109.216 108.800 0.019 0.000 2.446 41 G HA2 -0.180 3.787 3.960 0.011 0.000 0.217 41 G HA3 -0.180 3.787 3.960 0.011 0.000 0.217 41 G C 1.790 176.704 174.900 0.023 0.000 1.168 41 G CA 1.280 46.392 45.100 0.021 0.000 0.771 41 G HN 0.329 nan 8.290 nan 0.000 0.551 42 V N 0.685 120.612 119.914 0.022 0.000 2.343 42 V HA -0.167 3.960 4.120 0.011 0.000 0.247 42 V C 2.813 178.913 176.094 0.010 0.000 1.051 42 V CA 2.268 64.572 62.300 0.006 0.000 1.036 42 V CB -0.388 31.430 31.823 -0.008 0.000 0.654 42 V HN 0.374 nan 8.190 nan 0.000 0.451 43 K N -0.563 119.845 120.400 0.014 0.000 2.025 43 K HA -0.168 4.159 4.320 0.011 0.000 0.207 43 K C 2.325 178.940 176.600 0.025 0.000 1.049 43 K CA 1.232 57.531 56.287 0.019 0.000 0.933 43 K CB -0.259 32.252 32.500 0.018 0.000 0.714 43 K HN 0.409 nan 8.250 nan 0.000 0.438 44 Q N 0.677 120.486 119.800 0.016 0.000 2.096 44 Q HA -0.185 4.162 4.340 0.011 0.000 0.204 44 Q C 2.260 178.286 176.000 0.043 0.000 0.982 44 Q CA 1.200 57.011 55.803 0.015 0.000 0.850 44 Q CB -0.352 28.376 28.738 -0.017 0.000 0.901 44 Q HN 0.273 nan 8.270 nan 0.000 0.422 45 I N 0.652 121.247 120.570 0.043 0.000 2.315 45 I HA -0.186 3.991 4.170 0.011 0.000 0.248 45 I C 2.042 178.248 176.117 0.148 0.000 1.117 45 I CA 0.841 62.186 61.300 0.075 0.000 1.404 45 I CB -0.165 37.841 38.000 0.010 0.000 1.071 45 I HN 0.087 nan 8.210 nan 0.000 0.419 46 I N 0.300 120.926 120.570 0.092 0.000 2.252 46 I HA -0.253 3.924 4.170 0.011 0.000 0.245 46 I C 2.423 178.626 176.117 0.142 0.000 1.102 46 I CA 1.296 62.669 61.300 0.122 0.000 1.385 46 I CB -0.557 37.479 38.000 0.061 0.000 1.064 46 I HN 0.247 nan 8.210 nan 0.000 0.414 47 A N -0.261 122.617 122.820 0.097 0.000 2.119 47 A HA -0.149 4.178 4.320 0.011 0.000 0.217 47 A C 1.132 178.760 177.584 0.073 0.000 1.153 47 A CA 0.705 52.784 52.037 0.070 0.000 0.692 47 A CB -0.273 18.752 19.000 0.041 0.000 0.799 47 A HN 0.604 nan 8.150 nan 0.000 0.458 48 N N -1.422 117.352 118.700 0.123 0.000 2.815 48 N HA -0.135 4.611 4.740 0.011 0.000 0.248 48 N C 0.775 176.319 175.510 0.057 0.000 1.110 48 N CA 1.352 54.467 53.050 0.108 0.000 0.699 48 N CB -1.589 36.900 38.487 0.005 0.000 1.040 48 N HN 0.760 nan 8.380 nan 0.000 0.555 49 T N -4.009 110.573 114.554 0.047 0.000 3.040 49 T HA 0.371 4.728 4.350 0.011 0.000 0.250 49 T C 0.911 175.610 174.700 -0.002 0.000 1.058 49 T CA 0.739 62.848 62.100 0.015 0.000 0.988 49 T CB 0.268 69.138 68.868 0.004 0.000 0.993 49 T HN 0.158 nan 8.240 nan 0.000 0.519 50 V N -1.826 118.093 119.914 0.008 0.000 3.113 50 V HA 0.565 4.691 4.120 0.011 0.000 0.316 50 V C 0.166 176.285 176.094 0.043 0.000 1.125 50 V CA -0.966 61.316 62.300 -0.030 0.000 1.026 50 V CB 1.914 33.670 31.823 -0.113 0.000 1.080 50 V HN -0.060 nan 8.190 nan 0.000 0.444 51 D N 0.580 121.006 120.400 0.044 0.000 2.234 51 D HA 0.129 4.776 4.640 0.011 0.000 0.205 51 D C 0.162 176.661 176.300 0.330 0.000 0.962 51 D CA 1.875 55.985 54.000 0.184 0.000 0.855 51 D CB 0.202 41.142 40.800 0.234 0.000 0.951 51 D HN 0.675 nan 8.370 nan 0.000 0.500 52 F N -1.353 118.685 119.950 0.146 0.000 2.641 52 F HA 0.639 5.173 4.527 0.011 0.000 0.308 52 F C -0.395 175.480 175.800 0.125 0.000 1.105 52 F CA -1.430 56.664 58.000 0.156 0.000 0.964 52 F CB 1.212 40.353 39.000 0.235 0.000 1.294 52 F HN -0.210 nan 8.300 nan 0.000 0.442 53 G N 0.575 109.543 108.800 0.281 0.000 2.432 53 G HA2 0.788 4.755 3.960 0.011 0.000 0.331 53 G HA3 0.788 4.755 3.960 0.011 0.000 0.331 53 G C -1.812 173.254 174.900 0.277 0.000 1.170 53 G CA -0.750 44.448 45.100 0.162 0.000 0.943 53 G HN 1.204 nan 8.290 nan 0.000 0.483 54 A N 0.133 123.121 122.820 0.280 0.000 2.356 54 A HA 0.843 5.170 4.320 0.011 0.000 0.310 54 A C -0.374 177.351 177.584 0.235 0.000 1.075 54 A CA -0.561 51.675 52.037 0.332 0.000 0.746 54 A CB 1.943 21.316 19.000 0.622 0.000 1.221 54 A HN 1.541 nan 8.150 nan 0.000 0.443 55 S N 0.845 116.667 115.700 0.204 0.000 2.543 55 S HA 0.416 4.893 4.470 0.011 0.000 0.271 55 S C -0.748 173.974 174.600 0.203 0.000 1.148 55 S CA -0.564 57.727 58.200 0.153 0.000 0.914 55 S CB 1.147 64.385 63.200 0.064 0.000 1.096 55 S HN 0.611 nan 8.310 nan 0.000 0.471 56 D N 2.535 123.000 120.400 0.108 0.000 2.340 56 D HA 0.191 4.838 4.640 0.011 0.000 0.220 56 D C 0.653 177.048 176.300 0.159 0.000 1.039 56 D CA 0.226 54.260 54.000 0.056 0.000 0.866 56 D CB 0.274 40.903 40.800 -0.284 0.000 0.913 56 D HN 0.517 nan 8.370 nan 0.000 0.523 57 A N 2.783 125.597 122.820 -0.010 0.000 2.253 57 A HA 0.446 4.773 4.320 0.011 0.000 0.316 57 A C -2.395 174.959 177.584 -0.383 0.000 1.327 57 A CA -1.371 50.424 52.037 -0.404 0.000 0.917 57 A CB 0.880 19.419 19.000 -0.769 0.000 1.162 57 A HN -0.146 nan 8.150 nan 0.000 0.535 58 P HA 0.199 nan 4.420 nan 0.000 0.271 58 P C -0.278 176.758 177.300 -0.440 0.000 1.216 58 P CA 0.079 62.756 63.100 -0.705 0.000 0.771 58 P CB 0.757 32.016 31.700 -0.736 0.000 0.864 59 L N 1.998 122.995 121.223 -0.377 0.000 2.464 59 L HA 0.165 4.512 4.340 0.011 0.000 0.264 59 L C 1.515 178.267 176.870 -0.196 0.000 1.199 59 L CA -0.274 54.426 54.840 -0.233 0.000 0.818 59 L CB 0.257 42.212 42.059 -0.172 0.000 1.102 59 L HN 0.504 nan 8.230 nan 0.000 0.473 60 S N -0.544 115.080 115.700 -0.127 0.000 2.601 60 S HA 0.076 4.553 4.470 0.011 0.000 0.271 60 S C 0.677 175.238 174.600 -0.065 0.000 1.305 60 S CA -0.821 57.326 58.200 -0.088 0.000 1.022 60 S CB 1.267 64.433 63.200 -0.058 0.000 0.940 60 S HN 0.592 nan 8.310 nan 0.000 0.525 61 D N 1.306 121.678 120.400 -0.047 0.000 2.157 61 D HA -0.230 4.417 4.640 0.011 0.000 0.191 61 D C 1.628 177.925 176.300 -0.005 0.000 1.004 61 D CA 2.143 56.132 54.000 -0.019 0.000 0.854 61 D CB -0.355 40.437 40.800 -0.013 0.000 0.936 61 D HN 0.897 nan 8.370 nan 0.000 0.446 62 E N 0.515 120.710 120.200 -0.009 0.000 2.038 62 E HA -0.244 4.113 4.350 0.011 0.000 0.195 62 E C 1.992 178.591 176.600 -0.001 0.000 1.000 62 E CA 1.538 57.937 56.400 -0.001 0.000 0.803 62 E CB 0.067 29.764 29.700 -0.005 0.000 0.750 62 E HN -0.037 nan 8.360 nan 0.000 0.448 63 K N 0.439 120.830 120.400 -0.015 0.000 2.063 63 K HA -0.137 4.190 4.320 0.011 0.000 0.208 63 K C 2.041 178.635 176.600 -0.009 0.000 1.048 63 K CA 1.355 57.630 56.287 -0.018 0.000 0.928 63 K CB -0.328 32.148 32.500 -0.040 0.000 0.713 63 K HN 0.169 nan 8.250 nan 0.000 0.442 64 L N -0.160 121.056 121.223 -0.011 0.000 2.046 64 L HA -0.137 4.210 4.340 0.011 0.000 0.208 64 L C 2.488 179.388 176.870 0.049 0.000 1.077 64 L CA 1.343 56.190 54.840 0.012 0.000 0.747 64 L CB -0.609 41.456 42.059 0.009 0.000 0.896 64 L HN 0.284 nan 8.230 nan 0.000 0.432 65 A N -0.505 122.343 122.820 0.047 0.000 1.930 65 A HA -0.210 4.116 4.320 0.011 0.000 0.217 65 A C 2.234 179.849 177.584 0.051 0.000 1.175 65 A CA 1.303 53.374 52.037 0.057 0.000 0.627 65 A CB -0.383 18.644 19.000 0.046 0.000 0.815 65 A HN 0.465 nan 8.150 nan 0.000 0.443 66 Q N -0.608 119.214 119.800 0.037 0.000 2.084 66 Q HA -0.129 4.218 4.340 0.011 0.000 0.202 66 Q C 1.265 177.294 176.000 0.049 0.000 0.978 66 Q CA 1.347 57.172 55.803 0.036 0.000 0.844 66 Q CB -0.050 28.703 28.738 0.024 0.000 0.898 66 Q HN 0.536 nan 8.270 nan 0.000 0.426 67 E N -0.820 119.411 120.200 0.053 0.000 2.474 67 E HA 0.091 4.448 4.350 0.011 0.000 0.195 67 E C 0.606 177.276 176.600 0.117 0.000 1.039 67 E CA 0.539 56.982 56.400 0.073 0.000 0.881 67 E CB 0.868 30.594 29.700 0.045 0.000 0.970 67 E HN 0.448 nan 8.360 nan 0.000 0.486 68 G N 1.718 110.586 108.800 0.113 0.000 2.225 68 G HA2 -0.269 3.697 3.960 0.011 0.000 0.264 68 G HA3 -0.269 3.697 3.960 0.011 0.000 0.264 68 G C 0.013 175.013 174.900 0.165 0.000 1.060 68 G CA 0.239 45.432 45.100 0.156 0.000 0.833 68 G HN 0.188 nan 8.290 nan 0.000 0.498 69 L N -0.949 120.341 121.223 0.112 0.000 2.342 69 L HA 0.836 5.183 4.340 0.011 0.000 0.271 69 L C -0.129 176.864 176.870 0.205 0.000 1.008 69 L CA -1.253 53.635 54.840 0.080 0.000 0.818 69 L CB 1.887 43.932 42.059 -0.023 0.000 1.296 69 L HN 0.168 nan 8.230 nan 0.000 0.427 70 F N 2.346 122.353 119.950 0.096 0.000 2.520 70 F HA 0.469 5.004 4.527 0.012 0.000 0.322 70 F C -0.359 175.575 175.800 0.223 0.000 1.103 70 F CA -0.323 57.787 58.000 0.183 0.000 0.926 70 F CB 1.734 40.870 39.000 0.226 0.000 1.154 70 F HN 0.429 nan 8.300 nan 0.000 0.453 71 Q N 6.129 125.545 119.800 -0.640 0.000 2.353 71 Q HA 0.596 4.943 4.340 0.011 0.000 0.268 71 Q C -1.983 173.838 176.000 -0.298 0.000 1.045 71 Q CA -0.813 54.780 55.803 -0.350 0.000 0.811 71 Q CB 2.071 30.659 28.738 -0.250 0.000 1.305 71 Q HN 0.658 nan 8.270 nan 0.000 0.447 72 F N 1.037 120.892 119.950 -0.159 0.000 2.608 72 F HA 0.709 5.243 4.527 0.011 0.000 0.309 72 F C -2.914 172.803 175.800 -0.139 0.000 1.103 72 F CA -2.784 55.070 58.000 -0.242 0.000 0.954 72 F CB 0.866 39.736 39.000 -0.217 0.000 1.267 72 F HN 0.333 nan 8.300 nan 0.000 0.444 73 P HA 0.249 nan 4.420 nan 0.000 0.275 73 P C 0.073 177.312 177.300 -0.101 0.000 1.228 73 P CA -0.020 62.875 63.100 -0.342 0.000 0.786 73 P CB 1.765 33.273 31.700 -0.320 0.000 0.927 74 T N -0.654 113.855 114.554 -0.074 0.000 3.182 74 T HA 0.298 4.655 4.350 0.011 0.000 0.244 74 T C 0.836 175.679 174.700 0.240 0.000 0.981 74 T CA 0.495 62.710 62.100 0.191 0.000 1.182 74 T CB -0.438 68.600 68.868 0.283 0.000 1.043 74 T HN 0.408 nan 8.240 nan 0.000 0.424 75 V N -1.066 118.932 119.914 0.140 0.000 3.181 75 V HA 0.758 4.885 4.120 0.011 0.000 0.308 75 V C -1.524 174.674 176.094 0.174 0.000 1.214 75 V CA -1.710 60.690 62.300 0.168 0.000 1.053 75 V CB 2.011 33.909 31.823 0.125 0.000 1.069 75 V HN 0.407 nan 8.190 nan 0.000 0.441 76 I N 1.372 122.091 120.570 0.249 0.000 2.406 76 I HA 0.806 4.982 4.170 0.011 0.000 0.290 76 I C 0.644 176.950 176.117 0.314 0.000 0.999 76 I CA -0.124 61.341 61.300 0.275 0.000 1.124 76 I CB 1.570 39.724 38.000 0.258 0.000 1.289 76 I HN 1.034 nan 8.210 nan 0.000 0.441 77 G N 3.349 112.322 108.800 0.288 0.000 3.140 77 G HA2 0.839 4.806 3.960 0.011 0.000 0.271 77 G HA3 0.839 4.806 3.960 0.011 0.000 0.271 77 G C -1.098 173.465 174.900 -0.562 0.000 1.370 77 G CA -0.939 44.097 45.100 -0.107 0.000 1.014 77 G HN 0.753 nan 8.290 nan 0.000 0.541 78 G N -1.600 106.492 108.800 -1.179 0.000 2.682 78 G HA2 0.558 4.524 3.960 0.011 0.000 0.300 78 G HA3 0.558 4.524 3.960 0.011 0.000 0.300 78 G C -1.649 172.973 174.900 -0.463 0.000 1.391 78 G CA -0.333 44.020 45.100 -1.244 0.000 0.990 78 G HN 0.716 nan 8.290 nan 0.000 0.501 79 V N 1.400 121.353 119.914 0.065 0.000 2.483 79 V HA 0.700 4.827 4.120 0.011 0.000 0.295 79 V C 0.524 176.785 176.094 0.279 0.000 1.035 79 V CA -0.471 61.924 62.300 0.157 0.000 0.896 79 V CB 1.375 33.364 31.823 0.276 0.000 0.986 79 V HN 0.939 nan 8.190 nan 0.000 0.447 80 V N 3.662 123.692 119.914 0.194 0.000 3.158 80 V HA 0.652 4.779 4.120 0.011 0.000 0.315 80 V C -0.911 175.333 176.094 0.251 0.000 1.148 80 V CA -1.007 61.471 62.300 0.296 0.000 1.042 80 V CB 2.291 34.195 31.823 0.135 0.000 1.101 80 V HN 0.488 nan 8.190 nan 0.000 0.448 81 L N 2.681 124.088 121.223 0.307 0.000 2.272 81 L HA 0.653 5.000 4.340 0.011 0.000 0.284 81 L C 0.626 177.653 176.870 0.262 0.000 1.045 81 L CA -0.129 54.875 54.840 0.274 0.000 0.842 81 L CB 0.240 42.496 42.059 0.328 0.000 1.224 81 L HN 1.032 nan 8.230 nan 0.000 0.430 82 A N 4.385 127.321 122.820 0.193 0.000 2.409 82 A HA 0.599 4.926 4.320 0.011 0.000 0.262 82 A C 0.086 177.750 177.584 0.134 0.000 1.113 82 A CA -0.316 51.819 52.037 0.163 0.000 0.790 82 A CB 0.671 19.735 19.000 0.107 0.000 1.046 82 A HN 0.553 nan 8.150 nan 0.000 0.496 83 V N 0.444 120.406 119.914 0.079 0.000 2.823 83 V HA 0.696 4.823 4.120 0.011 0.000 0.312 83 V C -0.514 175.546 176.094 -0.057 0.000 1.072 83 V CA -1.062 61.241 62.300 0.006 0.000 0.937 83 V CB 2.190 33.928 31.823 -0.141 0.000 1.013 83 V HN 0.761 nan 8.190 nan 0.000 0.430 84 N N 2.930 121.594 118.700 -0.059 0.000 2.851 84 N HA 0.479 5.226 4.740 0.011 0.000 0.248 84 N C -1.167 174.257 175.510 -0.143 0.000 1.221 84 N CA -0.371 52.641 53.050 -0.064 0.000 0.847 84 N CB 0.380 38.874 38.487 0.010 0.000 1.150 84 N HN 0.840 nan 8.380 nan 0.000 0.507 85 I N 2.207 122.621 120.570 -0.260 0.000 2.371 85 I HA 0.332 4.509 4.170 0.011 0.000 0.282 85 I C -1.954 174.054 176.117 -0.182 0.000 1.031 85 I CA -1.569 59.533 61.300 -0.330 0.000 1.180 85 I CB 1.411 39.050 38.000 -0.603 0.000 1.336 85 I HN 0.122 nan 8.210 nan 0.000 0.467 86 P HA 0.177 nan 4.420 nan 0.000 0.257 86 P C 0.902 178.161 177.300 -0.068 0.000 1.189 86 P CA 0.673 63.733 63.100 -0.067 0.000 0.780 86 P CB 0.136 nan 31.700 nan 0.000 0.772 87 G N 1.967 110.726 108.800 -0.068 0.000 2.159 87 G HA2 -0.118 3.849 3.960 0.011 0.000 0.227 87 G HA3 -0.118 3.849 3.960 0.011 0.000 0.227 87 G C 0.022 174.876 174.900 -0.077 0.000 0.986 87 G CA -0.123 44.941 45.100 -0.061 0.000 0.651 87 G HN 0.618 nan 8.290 nan 0.000 0.523 88 L N 0.626 121.785 121.223 -0.107 0.000 2.329 88 L HA 0.589 4.936 4.340 0.011 0.000 0.279 88 L C 0.305 177.103 176.870 -0.120 0.000 1.014 88 L CA -0.749 54.019 54.840 -0.120 0.000 0.814 88 L CB 1.645 43.603 42.059 -0.169 0.000 1.257 88 L HN -0.027 nan 8.230 nan 0.000 0.424 89 K N 1.149 121.484 120.400 -0.108 0.000 2.127 89 K HA 0.278 4.605 4.320 0.011 0.000 0.240 89 K C -0.074 176.424 176.600 -0.170 0.000 1.024 89 K CA -0.496 55.718 56.287 -0.122 0.000 0.918 89 K CB 0.794 33.235 32.500 -0.098 0.000 1.108 89 K HN 0.399 nan 8.250 nan 0.000 0.485 90 S N -0.151 115.414 115.700 -0.226 0.000 2.488 90 S HA 0.354 4.831 4.470 0.011 0.000 0.278 90 S C 0.883 175.275 174.600 -0.348 0.000 1.259 90 S CA 0.923 58.880 58.200 -0.406 0.000 1.061 90 S CB -0.332 62.553 63.200 -0.524 0.000 0.910 90 S HN 0.723 nan 8.310 nan 0.000 0.491 91 G N 3.933 112.547 108.800 -0.311 0.000 2.157 91 G HA2 -0.206 3.761 3.960 0.011 0.000 0.239 91 G HA3 -0.206 3.761 3.960 0.011 0.000 0.239 91 G C 0.414 175.300 174.900 -0.024 0.000 0.982 91 G CA 0.471 45.515 45.100 -0.093 0.000 0.650 91 G HN 0.703 nan 8.290 nan 0.000 0.527 92 E N -0.990 119.179 120.200 -0.053 0.000 2.276 92 E HA 0.322 4.679 4.350 0.011 0.000 0.193 92 E C 1.126 177.728 176.600 0.003 0.000 0.983 92 E CA -0.065 56.322 56.400 -0.022 0.000 0.861 92 E CB 0.648 30.325 29.700 -0.039 0.000 0.817 92 E HN 0.457 nan 8.360 nan 0.000 0.485 93 L N 1.626 122.850 121.223 0.001 0.000 2.375 93 L HA 0.231 4.578 4.340 0.011 0.000 0.271 93 L C -0.752 176.172 176.870 0.090 0.000 1.107 93 L CA -0.563 54.300 54.840 0.037 0.000 0.806 93 L CB 1.502 43.563 42.059 0.003 0.000 1.146 93 L HN -0.255 nan 8.230 nan 0.000 0.447 94 V N 6.179 126.153 119.914 0.100 0.000 2.409 94 V HA 0.468 4.595 4.120 0.011 0.000 0.291 94 V C -0.033 176.136 176.094 0.126 0.000 1.020 94 V CA -0.537 61.830 62.300 0.111 0.000 0.848 94 V CB 1.438 33.312 31.823 0.085 0.000 0.990 94 V HN 0.636 nan 8.190 nan 0.000 0.430 95 L N 3.983 125.288 121.223 0.137 0.000 2.319 95 L HA 0.701 5.047 4.340 0.011 0.000 0.267 95 L C -0.670 176.256 176.870 0.093 0.000 1.011 95 L CA -0.754 54.169 54.840 0.138 0.000 0.818 95 L CB 2.425 44.598 42.059 0.190 0.000 1.316 95 L HN 0.763 nan 8.230 nan 0.000 0.432 96 D N -0.070 120.376 120.400 0.077 0.000 2.340 96 D HA 0.257 4.904 4.640 0.011 0.000 0.243 96 D C 0.849 177.180 176.300 0.052 0.000 0.988 96 D CA -0.520 53.510 54.000 0.049 0.000 0.959 96 D CB 1.543 42.361 40.800 0.029 0.000 1.226 96 D HN 0.519 nan 8.370 nan 0.000 0.509 97 G N 0.031 108.853 108.800 0.035 0.000 2.422 97 G HA2 -0.332 3.635 3.960 0.011 0.000 0.218 97 G HA3 -0.332 3.635 3.960 0.011 0.000 0.218 97 G C 1.346 176.180 174.900 -0.109 0.000 1.146 97 G CA 1.313 46.391 45.100 -0.037 0.000 0.769 97 G HN 0.589 nan 8.290 nan 0.000 0.547 98 K N 0.350 120.704 120.400 -0.077 0.000 2.097 98 K HA -0.004 4.323 4.320 0.011 0.000 0.205 98 K C 2.394 178.986 176.600 -0.014 0.000 1.050 98 K CA 1.881 58.132 56.287 -0.060 0.000 0.938 98 K CB -0.688 31.785 32.500 -0.046 0.000 0.718 98 K HN 0.203 nan 8.250 nan 0.000 0.442 99 T N 1.265 115.828 114.554 0.016 0.000 2.857 99 T HA -0.073 4.284 4.350 0.011 0.000 0.266 99 T C 1.548 176.294 174.700 0.076 0.000 1.048 99 T CA 1.179 63.308 62.100 0.048 0.000 1.139 99 T CB -0.251 68.657 68.868 0.067 0.000 0.874 99 T HN 0.225 nan 8.240 nan 0.000 0.455 100 L N 1.655 122.926 121.223 0.081 0.000 1.994 100 L HA 0.141 4.487 4.340 0.011 0.000 0.208 100 L C 2.569 179.508 176.870 0.115 0.000 1.071 100 L CA 2.175 57.097 54.840 0.138 0.000 0.745 100 L CB -1.270 40.873 42.059 0.141 0.000 0.892 100 L HN 0.249 nan 8.230 nan 0.000 0.431 101 G N -0.906 107.871 108.800 -0.038 0.000 2.476 101 G HA2 -0.313 3.654 3.960 0.011 0.000 0.218 101 G HA3 -0.313 3.654 3.960 0.011 0.000 0.218 101 G C 1.252 176.229 174.900 0.128 0.000 1.164 101 G CA 1.023 46.084 45.100 -0.064 0.000 0.768 101 G HN 0.479 nan 8.290 nan 0.000 0.560 102 D N 0.184 120.643 120.400 0.099 0.000 2.312 102 D HA 0.008 4.654 4.640 0.011 0.000 0.211 102 D C 2.468 178.822 176.300 0.090 0.000 0.964 102 D CA 0.219 54.276 54.000 0.096 0.000 0.877 102 D CB 0.018 40.848 40.800 0.051 0.000 0.924 102 D HN 0.409 nan 8.370 nan 0.000 0.515 103 I N -0.476 120.157 120.570 0.104 0.000 2.233 103 I HA -0.250 3.927 4.170 0.011 0.000 0.243 103 I C 1.811 177.962 176.117 0.056 0.000 1.093 103 I CA 0.839 62.159 61.300 0.033 0.000 1.380 103 I CB -0.153 37.861 38.000 0.023 0.000 1.067 103 I HN -0.050 nan 8.210 nan 0.000 0.413 104 Y N 0.416 120.807 120.300 0.152 0.000 2.509 104 Y HA -0.029 4.528 4.550 0.012 0.000 0.293 104 Y C 2.201 178.372 175.900 0.451 0.000 1.133 104 Y CA 0.895 59.184 58.100 0.314 0.000 1.283 104 Y CB -0.046 38.586 38.460 0.286 0.000 1.001 104 Y HN 0.099 nan 8.280 nan 0.000 0.555 105 L N -1.690 119.803 121.223 0.449 0.000 2.341 105 L HA 0.089 4.435 4.340 0.011 0.000 0.214 105 L C 1.731 178.692 176.870 0.152 0.000 1.115 105 L CA 1.003 56.029 54.840 0.309 0.000 0.820 105 L CB -0.325 41.885 42.059 0.252 0.000 0.944 105 L HN 0.405 nan 8.230 nan 0.000 0.452 106 G N -0.448 108.412 108.800 0.101 0.000 2.144 106 G HA2 -0.234 3.733 3.960 0.011 0.000 0.218 106 G HA3 -0.234 3.733 3.960 0.011 0.000 0.218 106 G C 0.992 175.895 174.900 0.005 0.000 0.988 106 G CA 0.192 45.308 45.100 0.026 0.000 0.659 106 G HN 0.198 nan 8.290 nan 0.000 0.522 107 K N -0.444 119.968 120.400 0.019 0.000 2.076 107 K HA 0.192 4.519 4.320 0.011 0.000 0.204 107 K C 1.191 177.780 176.600 -0.018 0.000 1.051 107 K CA 0.741 57.033 56.287 0.008 0.000 0.949 107 K CB 0.224 32.740 32.500 0.027 0.000 0.726 107 K HN 0.521 nan 8.250 nan 0.000 0.443 108 I N 1.383 121.930 120.570 -0.038 0.000 2.336 108 I HA 0.089 4.265 4.170 0.011 0.000 0.292 108 I C 0.770 176.803 176.117 -0.140 0.000 0.991 108 I CA -0.106 61.146 61.300 -0.079 0.000 1.227 108 I CB 1.572 39.521 38.000 -0.085 0.000 1.366 108 I HN -0.073 nan 8.210 nan 0.000 0.466 109 K N 3.873 124.192 120.400 -0.135 0.000 2.435 109 K HA 0.272 4.599 4.320 0.011 0.000 0.199 109 K C 0.031 176.509 176.600 -0.203 0.000 1.153 109 K CA 0.266 56.459 56.287 -0.156 0.000 0.974 109 K CB 0.660 33.106 32.500 -0.088 0.000 0.997 109 K HN 0.396 nan 8.250 nan 0.000 0.547 110 K N -0.747 119.549 120.400 -0.174 0.000 2.267 110 K HA 0.154 4.481 4.320 0.011 0.000 0.246 110 K C -0.259 176.255 176.600 -0.144 0.000 0.954 110 K CA -0.575 55.631 56.287 -0.135 0.000 0.824 110 K CB 1.294 33.779 32.500 -0.025 0.000 1.167 110 K HN 0.012 nan 8.250 nan 0.000 0.431 111 W N 1.066 122.377 121.300 0.019 0.000 2.467 111 W HA -0.110 4.557 4.660 0.011 0.000 0.275 111 W C 1.292 177.825 176.519 0.024 0.000 1.239 111 W CA 0.669 58.028 57.345 0.024 0.000 1.266 111 W CB 0.237 29.711 29.460 0.023 0.000 1.112 111 W HN 0.658 nan 8.180 nan 0.000 0.576 112 D N -0.827 119.697 120.400 0.206 0.000 2.370 112 D HA -0.062 4.585 4.640 0.011 0.000 0.230 112 D C 0.149 176.499 176.300 0.082 0.000 1.143 112 D CA 0.065 54.144 54.000 0.132 0.000 0.834 112 D CB -0.920 39.939 40.800 0.099 0.000 0.944 112 D HN -0.002 nan 8.370 nan 0.000 0.504 113 D N 1.314 121.752 120.400 0.063 0.000 2.472 113 D HA -0.120 4.527 4.640 0.011 0.000 0.237 113 D C 1.000 177.327 176.300 0.045 0.000 1.141 113 D CA 0.150 54.170 54.000 0.034 0.000 0.875 113 D CB 1.095 41.897 40.800 0.002 0.000 1.192 113 D HN 0.174 nan 8.370 nan 0.000 0.450 114 E N 2.308 122.528 120.200 0.033 0.000 2.114 114 E HA -0.288 4.069 4.350 0.011 0.000 0.199 114 E C 1.683 178.304 176.600 0.037 0.000 1.008 114 E CA 1.558 57.978 56.400 0.032 0.000 0.810 114 E CB -0.024 29.689 29.700 0.022 0.000 0.739 114 E HN 0.595 nan 8.360 nan 0.000 0.456 115 A N 0.329 123.170 122.820 0.035 0.000 2.015 115 A HA -0.100 4.227 4.320 0.011 0.000 0.219 115 A C 2.020 179.639 177.584 0.059 0.000 1.163 115 A CA 0.938 52.999 52.037 0.039 0.000 0.646 115 A CB -0.285 18.733 19.000 0.031 0.000 0.806 115 A HN 0.275 nan 8.150 nan 0.000 0.448 116 I N -0.988 119.627 120.570 0.075 0.000 2.585 116 I HA -0.066 4.111 4.170 0.011 0.000 0.254 116 I C 2.794 178.973 176.117 0.102 0.000 1.129 116 I CA 0.806 62.175 61.300 0.115 0.000 1.455 116 I CB -0.304 37.803 38.000 0.178 0.000 1.111 116 I HN 0.297 nan 8.210 nan 0.000 0.433 117 A N 1.493 124.363 122.820 0.084 0.000 1.968 117 A HA -0.199 4.128 4.320 0.011 0.000 0.217 117 A C 2.421 180.036 177.584 0.053 0.000 1.169 117 A CA 1.454 53.532 52.037 0.068 0.000 0.638 117 A CB -0.437 18.598 19.000 0.059 0.000 0.812 117 A HN 0.357 nan 8.150 nan 0.000 0.446 118 K N 0.252 120.680 120.400 0.048 0.000 2.148 118 K HA -0.040 4.287 4.320 0.011 0.000 0.204 118 K C 1.569 178.194 176.600 0.041 0.000 1.050 118 K CA 1.355 57.666 56.287 0.039 0.000 0.942 118 K CB -0.321 32.199 32.500 0.033 0.000 0.724 118 K HN 0.492 nan 8.250 nan 0.000 0.446 119 L N 0.777 122.031 121.223 0.052 0.000 2.313 119 L HA 0.004 4.351 4.340 0.011 0.000 0.214 119 L C 0.464 177.367 176.870 0.054 0.000 1.119 119 L CA 0.474 55.346 54.840 0.054 0.000 0.809 119 L CB -0.117 41.984 42.059 0.069 0.000 0.933 119 L HN 0.140 nan 8.230 nan 0.000 0.449 120 N N -0.176 118.557 118.700 0.055 0.000 2.790 120 N HA 0.182 4.929 4.740 0.011 0.000 0.256 120 N C -2.090 173.444 175.510 0.040 0.000 1.409 120 N CA -0.867 52.212 53.050 0.049 0.000 0.799 120 N CB 1.417 39.937 38.487 0.055 0.000 1.170 120 N HN -0.101 nan 8.380 nan 0.000 0.507 121 P HA -0.111 nan 4.420 nan 0.000 0.215 121 P C 1.620 178.933 177.300 0.023 0.000 1.153 121 P CA 1.198 64.315 63.100 0.027 0.000 0.853 121 P CB 0.307 32.021 31.700 0.023 0.000 0.788 122 G N -0.231 108.581 108.800 0.020 0.000 2.408 122 G HA2 -0.087 3.880 3.960 0.011 0.000 0.217 122 G HA3 -0.087 3.880 3.960 0.011 0.000 0.217 122 G C 0.602 175.510 174.900 0.014 0.000 1.150 122 G CA 0.108 45.217 45.100 0.015 0.000 0.776 122 G HN 0.188 nan 8.290 nan 0.000 0.542 123 L N 0.646 121.879 121.223 0.016 0.000 2.483 123 L HA 0.168 4.515 4.340 0.011 0.000 0.276 123 L C 0.195 177.076 176.870 0.018 0.000 1.213 123 L CA 0.095 54.943 54.840 0.013 0.000 0.843 123 L CB 0.433 42.501 42.059 0.015 0.000 1.107 123 L HN -0.010 nan 8.230 nan 0.000 0.487 124 K N 3.847 124.254 120.400 0.012 0.000 2.357 124 K HA 0.341 4.668 4.320 0.011 0.000 0.251 124 K C -0.735 175.876 176.600 0.019 0.000 1.069 124 K CA -0.764 55.533 56.287 0.017 0.000 0.994 124 K CB 0.865 33.371 32.500 0.010 0.000 1.411 124 K HN 0.295 nan 8.250 nan 0.000 0.450 125 L N 4.742 125.988 121.223 0.039 0.000 2.349 125 L HA 0.316 4.663 4.340 0.011 0.000 0.275 125 L C -1.536 175.377 176.870 0.072 0.000 1.115 125 L CA -1.951 52.926 54.840 0.061 0.000 0.820 125 L CB 0.068 42.189 42.059 0.103 0.000 1.135 125 L HN 0.323 nan 8.230 nan 0.000 0.445 126 P HA 0.134 nan 4.420 nan 0.000 0.275 126 P C -0.405 176.972 177.300 0.129 0.000 1.266 126 P CA -0.426 62.723 63.100 0.083 0.000 0.793 126 P CB 0.699 32.436 31.700 0.060 0.000 1.074 127 S N -1.092 114.669 115.700 0.102 0.000 2.460 127 S HA 0.242 4.718 4.470 0.011 0.000 0.211 127 S C 0.056 174.718 174.600 0.103 0.000 1.312 127 S CA -0.509 57.749 58.200 0.096 0.000 1.256 127 S CB -0.572 62.666 63.200 0.062 0.000 1.086 127 S HN 0.447 nan 8.310 nan 0.000 0.507 128 Q N 1.983 121.883 119.800 0.166 0.000 2.282 128 Q HA 0.463 4.810 4.340 0.011 0.000 0.260 128 Q C -0.667 175.441 176.000 0.180 0.000 0.964 128 Q CA -0.500 55.415 55.803 0.187 0.000 0.880 128 Q CB 0.885 29.761 28.738 0.230 0.000 1.286 128 Q HN 0.467 nan 8.270 nan 0.000 0.445 129 N N 3.166 121.924 118.700 0.096 0.000 2.508 129 N HA 0.185 4.932 4.740 0.011 0.000 0.264 129 N C -0.403 175.091 175.510 -0.027 0.000 1.216 129 N CA 0.133 53.181 53.050 -0.003 0.000 0.943 129 N CB 0.544 39.023 38.487 -0.014 0.000 1.113 129 N HN 0.638 nan 8.380 nan 0.000 0.447 130 I N 1.145 121.553 120.570 -0.269 0.000 2.471 130 I HA 0.129 4.306 4.170 0.011 0.000 0.286 130 I C 0.484 176.507 176.117 -0.156 0.000 1.079 130 I CA -0.315 60.755 61.300 -0.384 0.000 1.398 130 I CB 0.709 38.240 38.000 -0.782 0.000 1.403 130 I HN 0.388 nan 8.210 nan 0.000 0.530 131 A N 7.350 130.145 122.820 -0.042 0.000 2.316 131 A HA 0.527 4.854 4.320 0.011 0.000 0.324 131 A C -0.391 177.116 177.584 -0.128 0.000 1.375 131 A CA -0.468 51.528 52.037 -0.067 0.000 0.882 131 A CB 0.502 19.500 19.000 -0.002 0.000 1.152 131 A HN 0.466 nan 8.150 nan 0.000 0.512 132 V N 3.262 123.044 119.914 -0.220 0.000 2.555 132 V HA 0.225 4.352 4.120 0.011 0.000 0.286 132 V C 0.239 176.146 176.094 -0.312 0.000 1.044 132 V CA 0.114 62.213 62.300 -0.335 0.000 1.026 132 V CB 1.243 32.753 31.823 -0.523 0.000 0.981 132 V HN 0.582 nan 8.190 nan 0.000 0.480 133 V N 6.340 126.084 119.914 -0.283 0.000 2.628 133 V HA 0.837 4.964 4.120 0.011 0.000 0.306 133 V C -0.158 175.766 176.094 -0.284 0.000 1.045 133 V CA -0.790 61.283 62.300 -0.378 0.000 0.905 133 V CB 1.987 33.546 31.823 -0.440 0.000 0.997 133 V HN 1.098 nan 8.190 nan 0.000 0.436 134 R N 2.574 122.826 120.500 -0.413 0.000 2.781 134 R HA 0.662 5.009 4.340 0.011 0.000 0.269 134 R C -1.032 174.951 176.300 -0.529 0.000 1.025 134 R CA -1.025 54.753 56.100 -0.537 0.000 0.914 134 R CB 0.732 30.543 30.300 -0.815 0.000 1.236 134 R HN 0.370 nan 8.270 nan 0.000 0.465 135 R N 0.278 120.522 120.500 -0.427 0.000 2.543 135 R HA 0.381 4.727 4.340 0.011 0.000 0.277 135 R C 0.367 176.621 176.300 -0.076 0.000 1.074 135 R CA 0.328 56.326 56.100 -0.170 0.000 1.076 135 R CB 1.068 31.396 30.300 0.047 0.000 0.993 135 R HN 0.925 nan 8.270 nan 0.000 0.459 136 A N 1.985 124.799 122.820 -0.011 0.000 2.147 136 A HA -0.008 4.319 4.320 0.011 0.000 0.211 136 A C 0.255 177.904 177.584 0.107 0.000 1.160 136 A CA 0.385 52.457 52.037 0.059 0.000 0.781 136 A CB 0.033 19.059 19.000 0.044 0.000 0.842 136 A HN 0.749 nan 8.150 nan 0.000 0.475 137 D N -0.549 119.916 120.400 0.107 0.000 2.269 137 D HA 0.417 5.064 4.640 0.011 0.000 0.244 137 D C 0.290 176.683 176.300 0.154 0.000 0.992 137 D CA -0.304 53.763 54.000 0.111 0.000 0.894 137 D CB 1.206 42.053 40.800 0.077 0.000 1.248 137 D HN 0.021 nan 8.370 nan 0.000 0.468 138 G N -0.037 108.846 108.800 0.139 0.000 2.254 138 G HA2 0.349 4.316 3.960 0.011 0.000 0.253 138 G HA3 0.349 4.316 3.960 0.011 0.000 0.253 138 G C -0.108 174.889 174.900 0.163 0.000 1.246 138 G CA -0.068 45.126 45.100 0.155 0.000 0.946 138 G HN 0.455 nan 8.290 nan 0.000 0.474 139 S N 1.146 116.977 115.700 0.217 0.000 2.541 139 S HA 0.625 5.102 4.470 0.011 0.000 0.280 139 S C 1.282 176.044 174.600 0.268 0.000 1.112 139 S CA 0.114 58.454 58.200 0.233 0.000 0.925 139 S CB 1.722 65.081 63.200 0.264 0.000 1.067 139 S HN 0.803 nan 8.310 nan 0.000 0.479 140 G N 1.973 110.913 108.800 0.234 0.000 2.421 140 G HA2 -0.040 3.926 3.960 0.011 0.000 0.217 140 G HA3 -0.040 3.926 3.960 0.011 0.000 0.217 140 G C 1.042 176.123 174.900 0.302 0.000 1.143 140 G CA 1.326 46.557 45.100 0.217 0.000 0.784 140 G HN 0.726 nan 8.290 nan 0.000 0.541 141 T N 0.936 115.695 114.554 0.341 0.000 2.851 141 T HA -0.031 4.326 4.350 0.011 0.000 0.262 141 T C 2.806 177.771 174.700 0.442 0.000 1.043 141 T CA 1.245 63.598 62.100 0.421 0.000 1.140 141 T CB -0.188 68.957 68.868 0.463 0.000 0.872 141 T HN 0.212 nan 8.240 nan 0.000 0.446 142 S N 1.291 117.292 115.700 0.502 0.000 2.359 142 S HA -0.094 4.383 4.470 0.011 0.000 0.224 142 S C 1.619 176.447 174.600 0.380 0.000 1.035 142 S CA 1.115 59.627 58.200 0.519 0.000 1.018 142 S CB -0.550 63.039 63.200 0.648 0.000 0.876 142 S HN 0.503 nan 8.310 nan 0.000 0.448 143 F N 2.373 122.455 119.950 0.219 0.000 2.065 143 F HA -0.195 4.340 4.527 0.012 0.000 0.298 143 F C 2.165 178.030 175.800 0.109 0.000 1.112 143 F CA 1.479 59.560 58.000 0.136 0.000 1.212 143 F CB -0.675 38.387 39.000 0.103 0.000 0.975 143 F HN -0.016 nan 8.300 nan 0.000 0.476 144 V N -0.195 119.791 119.914 0.120 0.000 2.358 144 V HA -0.271 3.856 4.120 0.011 0.000 0.246 144 V C 2.176 178.271 176.094 0.002 0.000 1.047 144 V CA 2.027 64.352 62.300 0.042 0.000 1.035 144 V CB -0.938 30.998 31.823 0.188 0.000 0.658 144 V HN 0.465 nan 8.190 nan 0.000 0.452 145 F N 1.894 121.777 119.950 -0.113 0.000 2.186 145 F HA -0.166 4.367 4.527 0.011 0.000 0.299 145 F C 2.604 178.228 175.800 -0.293 0.000 1.090 145 F CA 1.969 59.818 58.000 -0.252 0.000 1.307 145 F CB -0.524 38.141 39.000 -0.558 0.000 1.019 145 F HN 0.299 nan 8.300 nan 0.000 0.489 146 T N -3.277 111.108 114.554 -0.281 0.000 3.023 146 T HA -0.038 4.319 4.350 0.011 0.000 0.266 146 T C 2.102 176.621 174.700 -0.301 0.000 1.093 146 T CA 1.094 63.015 62.100 -0.300 0.000 1.129 146 T CB -0.571 68.313 68.868 0.026 0.000 0.899 146 T HN 0.178 nan 8.240 nan 0.000 0.491 147 S N 0.629 116.103 115.700 -0.377 0.000 2.383 147 S HA -0.017 4.460 4.470 0.011 0.000 0.227 147 S C 1.526 175.956 174.600 -0.283 0.000 1.026 147 S CA 1.006 58.977 58.200 -0.382 0.000 0.981 147 S CB -0.566 62.316 63.200 -0.529 0.000 0.818 147 S HN 0.693 nan 8.310 nan 0.000 0.472 148 Y N 2.098 122.160 120.300 -0.396 0.000 2.220 148 Y HA 0.084 4.641 4.550 0.011 0.000 0.291 148 Y C 1.778 177.405 175.900 -0.455 0.000 1.129 148 Y CA 1.046 58.917 58.100 -0.382 0.000 1.161 148 Y CB -0.322 37.928 38.460 -0.350 0.000 0.997 148 Y HN 0.121 nan 8.280 nan 0.000 0.522 149 L N -0.324 120.411 121.223 -0.813 0.000 2.141 149 L HA -0.123 4.223 4.340 0.011 0.000 0.209 149 L C 2.675 179.197 176.870 -0.580 0.000 1.094 149 L CA 0.957 55.229 54.840 -0.946 0.000 0.763 149 L CB -0.906 40.240 42.059 -1.523 0.000 0.908 149 L HN 0.311 nan 8.230 nan 0.000 0.437 150 A N 0.338 122.952 122.820 -0.343 0.000 2.015 150 A HA -0.164 4.163 4.320 0.011 0.000 0.219 150 A C 2.255 179.726 177.584 -0.188 0.000 1.163 150 A CA 1.327 53.300 52.037 -0.107 0.000 0.646 150 A CB -0.206 18.763 19.000 -0.051 0.000 0.806 150 A HN 0.357 nan 8.150 nan 0.000 0.448 151 K N -0.519 119.703 120.400 -0.297 0.000 2.314 151 K HA 0.044 4.371 4.320 0.011 0.000 0.198 151 K C 1.314 177.724 176.600 -0.317 0.000 1.045 151 K CA 1.224 57.347 56.287 -0.274 0.000 0.988 151 K CB 0.160 32.500 32.500 -0.267 0.000 0.783 151 K HN 0.496 nan 8.250 nan 0.000 0.484 152 V N -2.339 117.307 119.914 -0.447 0.000 3.477 152 V HA 0.248 4.374 4.120 0.011 0.000 0.297 152 V C -0.134 175.804 176.094 -0.260 0.000 1.433 152 V CA -0.532 61.539 62.300 -0.382 0.000 1.052 152 V CB 0.022 31.512 31.823 -0.556 0.000 0.895 152 V HN 0.122 nan 8.190 nan 0.000 0.438 153 N N 1.097 119.668 118.700 -0.216 0.000 2.454 153 N HA 0.232 4.979 4.740 0.011 0.000 0.291 153 N C 0.273 175.767 175.510 -0.027 0.000 1.079 153 N CA 0.109 53.103 53.050 -0.094 0.000 0.893 153 N CB 2.767 41.213 38.487 -0.068 0.000 1.512 153 N HN 0.393 nan 8.380 nan 0.000 0.497 154 E N 2.311 122.497 120.200 -0.023 0.000 2.299 154 E HA -0.044 4.312 4.350 0.011 0.000 0.193 154 E C 0.944 177.544 176.600 -0.000 0.000 0.998 154 E CA 0.667 57.055 56.400 -0.020 0.000 0.851 154 E CB 0.245 29.926 29.700 -0.032 0.000 0.795 154 E HN 0.710 nan 8.360 nan 0.000 0.492 155 E N -0.007 120.206 120.200 0.021 0.000 2.208 155 E HA -0.160 4.197 4.350 0.011 0.000 0.193 155 E C 1.527 178.142 176.600 0.024 0.000 0.988 155 E CA 0.723 57.132 56.400 0.016 0.000 0.828 155 E CB -0.180 29.535 29.700 0.025 0.000 0.763 155 E HN 0.497 nan 8.360 nan 0.000 0.478 156 W N 1.974 123.215 121.300 -0.098 0.000 2.409 156 W HA -0.120 4.546 4.660 0.011 0.000 0.299 156 W C 1.919 178.354 176.519 -0.139 0.000 1.203 156 W CA 1.230 58.504 57.345 -0.119 0.000 1.298 156 W CB -0.167 29.200 29.460 -0.154 0.000 1.127 156 W HN -0.033 nan 8.180 nan 0.000 0.528 157 K N 0.418 120.870 120.400 0.086 0.000 2.026 157 K HA -0.217 4.110 4.320 0.011 0.000 0.208 157 K C 1.592 178.136 176.600 -0.093 0.000 1.048 157 K CA 1.801 58.089 56.287 0.000 0.000 0.929 157 K CB -0.331 32.162 32.500 -0.012 0.000 0.713 157 K HN 0.020 nan 8.250 nan 0.000 0.439 158 N N 0.586 119.231 118.700 -0.091 0.000 2.376 158 N HA -0.050 4.697 4.740 0.011 0.000 0.177 158 N C 1.197 176.619 175.510 -0.147 0.000 1.024 158 N CA 0.774 53.763 53.050 -0.102 0.000 0.893 158 N CB -0.023 38.421 38.487 -0.071 0.000 0.980 158 N HN 0.284 nan 8.380 nan 0.000 0.439 159 N N -0.480 118.095 118.700 -0.209 0.000 2.454 159 N HA 0.078 4.825 4.740 0.011 0.000 0.177 159 N C 1.376 176.667 175.510 -0.365 0.000 1.049 159 N CA 0.455 53.361 53.050 -0.241 0.000 0.887 159 N CB 0.995 39.363 38.487 -0.199 0.000 1.095 159 N HN 0.008 nan 8.380 nan 0.000 0.446 160 V N -0.472 119.093 119.914 -0.581 0.000 2.743 160 V HA 0.386 4.513 4.120 0.011 0.000 0.237 160 V C 1.286 177.046 176.094 -0.558 0.000 1.113 160 V CA 0.684 62.517 62.300 -0.778 0.000 1.141 160 V CB -0.389 30.477 31.823 -1.595 0.000 0.873 160 V HN 0.392 nan 8.190 nan 0.000 0.486 161 G N 0.465 108.967 108.800 -0.497 0.000 2.615 161 G HA2 -0.148 3.819 3.960 0.011 0.000 0.218 161 G HA3 -0.148 3.819 3.960 0.011 0.000 0.218 161 G C -0.247 174.609 174.900 -0.073 0.000 1.339 161 G CA -0.151 44.830 45.100 -0.199 0.000 0.884 161 G HN 0.421 nan 8.290 nan 0.000 0.559 162 T N 0.438 114.961 114.554 -0.052 0.000 2.856 162 T HA 0.844 5.201 4.350 0.011 0.000 0.283 162 T C 0.512 175.224 174.700 0.021 0.000 1.008 162 T CA 0.810 62.886 62.100 -0.040 0.000 0.997 162 T CB 1.532 70.334 68.868 -0.109 0.000 0.992 162 T HN 2.188 nan 8.240 nan 0.000 0.454 163 G N 0.411 109.272 108.800 0.102 0.000 2.356 163 G HA2 0.378 4.345 3.960 0.011 0.000 0.294 163 G HA3 0.378 4.345 3.960 0.011 0.000 0.294 163 G C 0.562 175.656 174.900 0.323 0.000 1.423 163 G CA -0.510 44.725 45.100 0.225 0.000 0.806 163 G HN 0.460 nan 8.290 nan 0.000 0.527 164 S N -0.969 114.923 115.700 0.320 0.000 2.382 164 S HA 0.098 4.575 4.470 0.011 0.000 0.228 164 S C 0.971 175.743 174.600 0.287 0.000 1.027 164 S CA 1.659 60.033 58.200 0.290 0.000 0.991 164 S CB -0.050 63.257 63.200 0.178 0.000 0.823 164 S HN 0.727 nan 8.310 nan 0.000 0.469 165 T N 1.574 116.254 114.554 0.212 0.000 2.879 165 T HA 0.610 4.967 4.350 0.011 0.000 0.290 165 T C -0.429 174.308 174.700 0.060 0.000 0.993 165 T CA -0.606 61.616 62.100 0.203 0.000 0.975 165 T CB 1.841 70.803 68.868 0.158 0.000 0.981 165 T HN 0.128 nan 8.240 nan 0.000 0.439 166 V N 0.473 120.333 119.914 -0.090 0.000 3.105 166 V HA 0.729 4.855 4.120 0.011 0.000 0.311 166 V C -0.806 175.079 176.094 -0.348 0.000 1.282 166 V CA -1.258 60.846 62.300 -0.327 0.000 1.065 166 V CB 2.079 33.550 31.823 -0.588 0.000 1.136 166 V HN 0.686 nan 8.190 nan 0.000 0.469 167 K N 1.162 121.340 120.400 -0.370 0.000 2.296 167 K HA 0.319 4.646 4.320 0.011 0.000 0.257 167 K C -1.553 174.894 176.600 -0.255 0.000 1.088 167 K CA -0.413 55.748 56.287 -0.210 0.000 0.980 167 K CB 0.302 32.707 32.500 -0.160 0.000 1.430 167 K HN 0.718 nan 8.250 nan 0.000 0.441 168 W N 5.524 126.843 121.300 0.030 0.000 2.368 168 W HA 0.149 4.816 4.660 0.011 0.000 0.316 168 W C -1.201 175.338 176.519 0.034 0.000 1.375 168 W CA -1.807 55.590 57.345 0.085 0.000 1.261 168 W CB 0.265 29.840 29.460 0.191 0.000 1.298 168 W HN 0.584 nan 8.180 nan 0.000 0.539 169 P HA -0.157 nan 4.420 nan 0.000 0.215 169 P C 0.067 177.452 177.300 0.142 0.000 1.157 169 P CA 1.691 64.855 63.100 0.107 0.000 0.874 169 P CB 0.158 31.905 31.700 0.078 0.000 0.790 170 I N -6.664 114.023 120.570 0.195 0.000 3.279 170 I HA 0.822 4.999 4.170 0.011 0.000 0.315 170 I C -0.254 175.927 176.117 0.107 0.000 1.187 170 I CA -1.040 60.324 61.300 0.108 0.000 0.953 170 I CB 1.743 39.763 38.000 0.033 0.000 1.279 170 I HN 0.120 nan 8.210 nan 0.000 0.465 171 G N 1.407 110.204 108.800 -0.006 0.000 2.539 171 G HA2 0.079 4.045 3.960 0.011 0.000 0.686 171 G HA3 0.079 4.045 3.960 0.011 0.000 0.686 171 G C -1.364 173.453 174.900 -0.139 0.000 1.258 171 G CA -1.080 43.952 45.100 -0.113 0.000 0.846 171 G HN 0.742 nan 8.290 nan 0.000 0.647 172 L N 0.706 121.777 121.223 -0.253 0.000 2.350 172 L HA 0.635 4.982 4.340 0.011 0.000 0.275 172 L C 1.315 177.968 176.870 -0.361 0.000 1.099 172 L CA -0.183 54.471 54.840 -0.308 0.000 0.808 172 L CB 1.339 43.086 42.059 -0.521 0.000 1.149 172 L HN 0.904 nan 8.230 nan 0.000 0.442 173 G N 1.063 109.754 108.800 -0.182 0.000 2.335 173 G HA2 0.555 4.522 3.960 0.011 0.000 0.316 173 G HA3 0.555 4.522 3.960 0.011 0.000 0.316 173 G C -0.263 174.629 174.900 -0.014 0.000 1.129 173 G CA -0.326 44.693 45.100 -0.135 0.000 0.899 173 G HN 0.739 nan 8.290 nan 0.000 0.448 174 G N 1.033 109.803 108.800 -0.051 0.000 2.416 174 G HA2 0.528 4.495 3.960 0.011 0.000 0.329 174 G HA3 0.528 4.495 3.960 0.011 0.000 0.329 174 G C -0.501 174.398 174.900 -0.000 0.000 1.173 174 G CA -0.746 44.401 45.100 0.080 0.000 0.929 174 G HN 0.602 nan 8.290 nan 0.000 0.475 175 K N 1.580 121.993 120.400 0.021 0.000 2.248 175 K HA 0.535 4.862 4.320 0.011 0.000 0.281 175 K C 0.670 177.257 176.600 -0.023 0.000 1.054 175 K CA 0.621 56.911 56.287 0.005 0.000 0.903 175 K CB 0.395 32.906 32.500 0.018 0.000 1.077 175 K HN 1.245 nan 8.250 nan 0.000 0.474 176 G N 3.154 111.933 108.800 -0.034 0.000 2.795 176 G HA2 -0.246 3.721 3.960 0.011 0.000 0.664 176 G HA3 -0.246 3.721 3.960 0.011 0.000 0.664 176 G C 0.250 175.044 174.900 -0.178 0.000 1.381 176 G CA -0.425 44.635 45.100 -0.068 0.000 0.853 176 G HN 0.735 nan 8.290 nan 0.000 0.545 177 N N 0.661 119.173 118.700 -0.313 0.000 2.309 177 N HA -0.087 4.660 4.740 0.011 0.000 0.182 177 N C 1.904 177.018 175.510 -0.661 0.000 1.018 177 N CA 1.726 54.386 53.050 -0.650 0.000 0.876 177 N CB -0.129 37.615 38.487 -1.238 0.000 0.972 177 N HN 0.732 nan 8.380 nan 0.000 0.434 178 D N -0.746 119.422 120.400 -0.387 0.000 2.234 178 D HA -0.060 4.587 4.640 0.011 0.000 0.205 178 D C 1.828 178.099 176.300 -0.049 0.000 0.962 178 D CA 0.727 54.678 54.000 -0.081 0.000 0.855 178 D CB -0.473 40.364 40.800 0.062 0.000 0.951 178 D HN 0.160 nan 8.370 nan 0.000 0.500 179 G N 1.410 110.170 108.800 -0.066 0.000 2.403 179 G HA2 -0.084 3.882 3.960 0.011 0.000 0.216 179 G HA3 -0.084 3.882 3.960 0.011 0.000 0.216 179 G C 1.832 176.744 174.900 0.019 0.000 1.154 179 G CA 0.050 45.142 45.100 -0.014 0.000 0.784 179 G HN 0.196 nan 8.290 nan 0.000 0.538 180 I N 1.370 121.893 120.570 -0.077 0.000 2.202 180 I HA -0.167 4.010 4.170 0.011 0.000 0.242 180 I C 3.336 179.443 176.117 -0.018 0.000 1.091 180 I CA 0.908 62.153 61.300 -0.093 0.000 1.368 180 I CB -0.380 37.438 38.000 -0.303 0.000 1.058 180 I HN 0.249 nan 8.210 nan 0.000 0.410 181 A N 1.216 124.012 122.820 -0.040 0.000 1.884 181 A HA -0.309 4.018 4.320 0.011 0.000 0.219 181 A C 2.571 180.180 177.584 0.041 0.000 1.197 181 A CA 2.535 54.581 52.037 0.016 0.000 0.637 181 A CB -1.066 17.963 19.000 0.048 0.000 0.827 181 A HN 0.465 nan 8.150 nan 0.000 0.450 182 A N -1.852 120.987 122.820 0.032 0.000 1.908 182 A HA -0.079 4.248 4.320 0.011 0.000 0.218 182 A C 2.037 179.634 177.584 0.022 0.000 1.181 182 A CA 1.810 53.850 52.037 0.006 0.000 0.627 182 A CB -0.707 18.270 19.000 -0.039 0.000 0.818 182 A HN 0.529 nan 8.150 nan 0.000 0.445 183 F N 0.146 120.069 119.950 -0.045 0.000 2.146 183 F HA -0.105 4.429 4.527 0.011 0.000 0.298 183 F C 2.446 178.229 175.800 -0.027 0.000 1.096 183 F CA 1.275 59.249 58.000 -0.042 0.000 1.275 183 F CB -0.381 38.580 39.000 -0.065 0.000 1.008 183 F HN 0.039 nan 8.300 nan 0.000 0.480 184 V N -0.297 119.744 119.914 0.212 0.000 2.358 184 V HA -0.313 3.814 4.120 0.011 0.000 0.246 184 V C 2.370 178.522 176.094 0.098 0.000 1.047 184 V CA 2.084 64.461 62.300 0.129 0.000 1.035 184 V CB -0.747 31.122 31.823 0.076 0.000 0.658 184 V HN 0.349 nan 8.190 nan 0.000 0.452 185 Q N 0.570 120.413 119.800 0.071 0.000 2.135 185 Q HA -0.251 4.096 4.340 0.011 0.000 0.204 185 Q C 2.358 178.377 176.000 0.032 0.000 0.981 185 Q CA 2.058 57.883 55.803 0.036 0.000 0.856 185 Q CB -0.021 28.729 28.738 0.020 0.000 0.902 185 Q HN 0.782 nan 8.270 nan 0.000 0.425 186 R N -0.991 119.534 120.500 0.041 0.000 2.246 186 R HA 0.169 4.516 4.340 0.011 0.000 0.199 186 R C 0.311 176.651 176.300 0.067 0.000 0.984 186 R CA 0.097 56.210 56.100 0.022 0.000 1.015 186 R CB 0.174 30.446 30.300 -0.046 0.000 0.930 186 R HN 0.114 nan 8.270 nan 0.000 0.475 187 L N 3.119 124.416 121.223 0.124 0.000 2.295 187 L HA 0.486 4.832 4.340 0.011 0.000 0.281 187 L C -2.469 174.465 176.870 0.107 0.000 1.018 187 L CA -2.431 52.491 54.840 0.137 0.000 0.841 187 L CB 2.089 44.280 42.059 0.220 0.000 1.218 187 L HN -0.140 nan 8.230 nan 0.000 0.424 188 P HA 0.115 nan 4.420 nan 0.000 0.267 188 P C 0.755 178.129 177.300 0.123 0.000 1.205 188 P CA 0.590 63.735 63.100 0.074 0.000 0.765 188 P CB 0.925 32.657 31.700 0.055 0.000 0.828 189 G N 1.992 110.884 108.800 0.153 0.000 2.195 189 G HA2 -0.181 3.786 3.960 0.011 0.000 0.246 189 G HA3 -0.181 3.786 3.960 0.011 0.000 0.246 189 G C 0.456 175.629 174.900 0.455 0.000 0.984 189 G CA -0.008 45.314 45.100 0.369 0.000 0.633 189 G HN 0.836 nan 8.290 nan 0.000 0.525 190 A N -0.179 122.788 122.820 0.244 0.000 2.386 190 A HA 0.759 5.086 4.320 0.011 0.000 0.248 190 A C 0.138 177.882 177.584 0.267 0.000 1.082 190 A CA 0.551 52.708 52.037 0.199 0.000 0.789 190 A CB 0.689 19.758 19.000 0.114 0.000 1.025 190 A HN 1.468 nan 8.150 nan 0.000 0.490 191 I N 0.366 121.072 120.570 0.227 0.000 2.582 191 I HA 0.721 4.898 4.170 0.011 0.000 0.292 191 I C -0.040 176.162 176.117 0.142 0.000 1.066 191 I CA -0.237 61.219 61.300 0.260 0.000 1.053 191 I CB 2.122 40.381 38.000 0.433 0.000 1.241 191 I HN 0.799 nan 8.210 nan 0.000 0.421 192 G N 5.410 114.290 108.800 0.134 0.000 2.733 192 G HA2 0.479 4.446 3.960 0.011 0.000 0.297 192 G HA3 0.479 4.446 3.960 0.011 0.000 0.297 192 G C -2.008 172.870 174.900 -0.037 0.000 1.422 192 G CA -0.574 44.519 45.100 -0.012 0.000 0.942 192 G HN 0.617 nan 8.290 nan 0.000 0.510 193 Y N 0.211 120.371 120.300 -0.234 0.000 2.320 193 Y HA 0.739 5.296 4.550 0.011 0.000 0.334 193 Y C 0.107 175.876 175.900 -0.218 0.000 1.055 193 Y CA -1.703 56.175 58.100 -0.370 0.000 1.143 193 Y CB 1.432 39.274 38.460 -1.030 0.000 1.193 193 Y HN 0.587 nan 8.280 nan 0.000 0.477 194 V N -0.144 119.746 119.914 -0.041 0.000 3.049 194 V HA 0.480 4.607 4.120 0.011 0.000 0.309 194 V C -0.386 175.703 176.094 -0.008 0.000 1.148 194 V CA -1.291 60.964 62.300 -0.076 0.000 0.990 194 V CB 1.967 33.746 31.823 -0.074 0.000 1.039 194 V HN 0.846 nan 8.190 nan 0.000 0.430 195 E N 1.198 121.368 120.200 -0.050 0.000 2.413 195 E HA 0.010 4.367 4.350 0.011 0.000 0.263 195 E C 0.318 176.847 176.600 -0.118 0.000 1.015 195 E CA 0.149 56.420 56.400 -0.216 0.000 0.916 195 E CB 0.751 30.134 29.700 -0.528 0.000 0.947 195 E HN 0.911 nan 8.360 nan 0.000 0.440 196 Y N 4.417 124.482 120.300 -0.391 0.000 2.241 196 Y HA -0.312 4.245 4.550 0.011 0.000 0.286 196 Y C 2.287 178.028 175.900 -0.265 0.000 1.166 196 Y CA 1.788 59.695 58.100 -0.322 0.000 1.203 196 Y CB -0.493 37.788 38.460 -0.298 0.000 0.977 196 Y HN 0.697 nan 8.280 nan 0.000 0.529 197 C N 0.001 119.054 119.300 -0.412 0.000 2.398 197 C HA -0.272 4.195 4.460 0.011 0.000 0.276 197 C C 2.541 177.283 174.990 -0.413 0.000 1.222 197 C CA 1.680 60.412 59.018 -0.476 0.000 1.746 197 C CB -1.609 25.865 27.740 -0.443 0.000 2.039 197 C HN 0.685 nan 8.230 nan 0.000 0.470 198 Y N 0.907 121.063 120.300 -0.240 0.000 2.314 198 Y HA 0.034 4.590 4.550 0.011 0.000 0.293 198 Y C 2.565 178.374 175.900 -0.150 0.000 1.129 198 Y CA 1.435 59.441 58.100 -0.158 0.000 1.201 198 Y CB -0.598 37.791 38.460 -0.118 0.000 0.999 198 Y HN 0.388 nan 8.280 nan 0.000 0.541 199 A N -0.107 122.682 122.820 -0.052 0.000 1.898 199 A HA -0.110 4.216 4.320 0.011 0.000 0.214 199 A C 2.182 179.704 177.584 -0.103 0.000 1.183 199 A CA 1.315 53.329 52.037 -0.038 0.000 0.622 199 A CB -0.455 18.570 19.000 0.043 0.000 0.824 199 A HN 0.333 nan 8.150 nan 0.000 0.444 200 K N -0.815 119.396 120.400 -0.316 0.000 2.009 200 K HA -0.232 4.095 4.320 0.011 0.000 0.210 200 K C 2.178 178.670 176.600 -0.181 0.000 1.049 200 K CA 1.848 57.955 56.287 -0.299 0.000 0.929 200 K CB -0.169 31.982 32.500 -0.581 0.000 0.714 200 K HN 0.314 nan 8.250 nan 0.000 0.440 201 Q N 0.504 120.186 119.800 -0.197 0.000 2.291 201 Q HA -0.022 4.325 4.340 0.011 0.000 0.206 201 Q C 1.112 177.062 176.000 -0.083 0.000 0.976 201 Q CA 1.174 56.893 55.803 -0.140 0.000 0.875 201 Q CB 0.082 28.717 28.738 -0.172 0.000 0.927 201 Q HN 0.341 nan 8.270 nan 0.000 0.450 202 N N 0.137 118.801 118.700 -0.061 0.000 2.236 202 N HA 0.047 4.794 4.740 0.011 0.000 0.196 202 N C -0.683 174.814 175.510 -0.021 0.000 1.114 202 N CA 0.093 53.128 53.050 -0.024 0.000 0.859 202 N CB 0.420 38.911 38.487 0.007 0.000 0.982 202 N HN 0.240 nan 8.380 nan 0.000 0.493 203 N N 0.992 119.674 118.700 -0.030 0.000 2.746 203 N HA -0.170 4.577 4.740 0.011 0.000 0.250 203 N C -0.883 174.618 175.510 -0.014 0.000 1.055 203 N CA 0.558 53.594 53.050 -0.024 0.000 0.699 203 N CB -1.497 36.973 38.487 -0.029 0.000 0.919 203 N HN 0.326 nan 8.380 nan 0.000 0.548 204 L N 0.253 121.483 121.223 0.012 0.000 2.322 204 L HA 0.662 5.009 4.340 0.011 0.000 0.279 204 L C 1.108 177.992 176.870 0.023 0.000 1.036 204 L CA -0.751 54.103 54.840 0.023 0.000 0.807 204 L CB 1.425 43.514 42.059 0.050 0.000 1.226 204 L HN 0.209 nan 8.230 nan 0.000 0.433 205 A N 2.688 125.482 122.820 -0.043 0.000 2.386 205 A HA 0.509 4.835 4.320 0.011 0.000 0.248 205 A C -0.951 176.604 177.584 -0.048 0.000 1.082 205 A CA 0.116 52.058 52.037 -0.158 0.000 0.789 205 A CB 0.116 19.022 19.000 -0.157 0.000 1.025 205 A HN 0.636 nan 8.150 nan 0.000 0.490 206 Y N -1.133 119.184 120.300 0.028 0.000 2.625 206 Y HA 0.716 5.273 4.550 0.012 0.000 0.338 206 Y C 0.222 176.174 175.900 0.086 0.000 1.123 206 Y CA -0.619 57.527 58.100 0.077 0.000 1.046 206 Y CB 0.560 39.090 38.460 0.117 0.000 1.299 206 Y HN 0.794 nan 8.280 nan 0.000 0.464 207 T N -1.025 113.751 114.554 0.371 0.000 2.884 207 T HA 0.641 4.998 4.350 0.011 0.000 0.277 207 T C -0.617 174.346 174.700 0.438 0.000 0.976 207 T CA -0.891 61.389 62.100 0.300 0.000 0.956 207 T CB 1.244 70.266 68.868 0.257 0.000 1.113 207 T HN 0.715 nan 8.240 nan 0.000 0.554 208 K N -0.037 120.562 120.400 0.332 0.000 2.185 208 K HA 0.753 5.080 4.320 0.011 0.000 0.240 208 K C -0.847 175.905 176.600 0.253 0.000 0.983 208 K CA -0.937 55.563 56.287 0.356 0.000 0.873 208 K CB 1.438 34.079 32.500 0.236 0.000 1.118 208 K HN 0.452 nan 8.250 nan 0.000 0.441 209 L N 1.790 123.108 121.223 0.158 0.000 2.393 209 L HA 0.490 4.837 4.340 0.011 0.000 0.260 209 L C -0.855 175.993 176.870 -0.037 0.000 1.002 209 L CA -1.313 53.504 54.840 -0.038 0.000 0.818 209 L CB 2.089 43.895 42.059 -0.423 0.000 1.369 209 L HN 0.644 nan 8.230 nan 0.000 0.412 210 I N 0.174 120.726 120.570 -0.029 0.000 2.325 210 I HA 0.405 4.582 4.170 0.011 0.000 0.291 210 I C 0.630 176.719 176.117 -0.047 0.000 1.019 210 I CA 0.215 61.506 61.300 -0.014 0.000 1.302 210 I CB 1.538 39.546 38.000 0.014 0.000 1.401 210 I HN 0.643 nan 8.210 nan 0.000 0.485 211 S N 4.915 120.589 115.700 -0.045 0.000 2.589 211 S HA 0.268 4.745 4.470 0.011 0.000 0.256 211 S C 1.549 176.137 174.600 -0.021 0.000 1.383 211 S CA -0.100 58.069 58.200 -0.053 0.000 0.983 211 S CB 0.456 63.646 63.200 -0.016 0.000 0.908 211 S HN 1.098 nan 8.310 nan 0.000 0.572 212 A N 0.685 123.497 122.820 -0.013 0.000 1.917 212 A HA -0.152 4.175 4.320 0.011 0.000 0.219 212 A C 1.709 179.289 177.584 -0.006 0.000 1.182 212 A CA 1.918 53.953 52.037 -0.003 0.000 0.633 212 A CB -1.046 17.953 19.000 -0.001 0.000 0.819 212 A HN 0.855 nan 8.150 nan 0.000 0.448 213 D N -1.708 118.691 120.400 -0.002 0.000 2.355 213 D HA 0.252 4.898 4.640 0.011 0.000 0.218 213 D C 1.262 177.564 176.300 0.002 0.000 1.004 213 D CA 1.176 55.177 54.000 0.000 0.000 0.880 213 D CB 0.110 40.913 40.800 0.005 0.000 0.911 213 D HN 0.678 nan 8.370 nan 0.000 0.528 214 G N 0.679 109.480 108.800 0.001 0.000 2.131 214 G HA2 -0.196 3.771 3.960 0.011 0.000 0.201 214 G HA3 -0.196 3.771 3.960 0.011 0.000 0.201 214 G C 0.110 175.017 174.900 0.011 0.000 1.000 214 G CA -0.388 44.714 45.100 0.004 0.000 0.680 214 G HN 0.103 nan 8.290 nan 0.000 0.514 215 K N 0.054 120.463 120.400 0.014 0.000 2.318 215 K HA 0.555 4.881 4.320 0.011 0.000 0.249 215 K C -3.012 173.606 176.600 0.031 0.000 0.942 215 K CA -2.043 54.258 56.287 0.023 0.000 0.808 215 K CB 2.710 35.225 32.500 0.025 0.000 1.189 215 K HN -0.036 nan 8.250 nan 0.000 0.428 216 P HA 0.095 nan 4.420 nan 0.000 0.282 216 P C -0.418 176.936 177.300 0.089 0.000 1.274 216 P CA -0.493 62.645 63.100 0.063 0.000 0.770 216 P CB 0.768 32.507 31.700 0.066 0.000 0.867 217 V N 0.870 120.864 119.914 0.134 0.000 2.994 217 V HA 0.668 4.795 4.120 0.011 0.000 0.318 217 V C 0.027 176.298 176.094 0.295 0.000 1.085 217 V CA -0.778 61.638 62.300 0.193 0.000 0.998 217 V CB 1.826 33.776 31.823 0.211 0.000 1.063 217 V HN 0.329 nan 8.190 nan 0.000 0.447 218 S N 2.864 118.677 115.700 0.187 0.000 2.632 218 S HA 0.599 5.076 4.470 0.011 0.000 0.271 218 S C -2.567 171.929 174.600 -0.173 0.000 1.260 218 S CA -0.868 57.390 58.200 0.097 0.000 1.010 218 S CB 1.065 64.272 63.200 0.012 0.000 0.965 218 S HN 0.888 nan 8.310 nan 0.000 0.534 219 P HA 0.385 nan 4.420 nan 0.000 0.292 219 P C -0.778 175.722 177.300 -1.333 0.000 1.287 219 P CA -0.256 61.976 63.100 -1.446 0.000 0.800 219 P CB 0.950 31.585 31.700 -1.775 0.000 0.945 220 T N -1.337 112.259 114.554 -1.597 0.000 2.893 220 T HA 0.135 4.492 4.350 0.011 0.000 0.337 220 T C 0.776 174.566 174.700 -1.517 0.000 1.587 220 T CA -0.630 60.772 62.100 -1.164 0.000 1.066 220 T CB 1.317 69.840 68.868 -0.575 0.000 1.414 220 T HN 0.294 nan 8.240 nan 0.000 0.488 221 E N 1.548 121.200 120.200 -0.913 0.000 2.097 221 E HA -0.227 4.130 4.350 0.011 0.000 0.196 221 E C 1.223 177.574 176.600 -0.415 0.000 1.000 221 E CA 2.267 58.311 56.400 -0.593 0.000 0.804 221 E CB -0.312 29.270 29.700 -0.197 0.000 0.740 221 E HN 0.788 nan 8.360 nan 0.000 0.454 222 E N 0.799 120.802 120.200 -0.329 0.000 2.023 222 E HA -0.158 4.199 4.350 0.011 0.000 0.196 222 E C 1.991 178.505 176.600 -0.144 0.000 1.003 222 E CA 1.633 57.928 56.400 -0.174 0.000 0.809 222 E CB -0.355 29.258 29.700 -0.145 0.000 0.755 222 E HN 0.320 nan 8.360 nan 0.000 0.449 223 N N -0.036 118.533 118.700 -0.219 0.000 2.132 223 N HA -0.177 4.570 4.740 0.011 0.000 0.191 223 N C 1.509 177.063 175.510 0.073 0.000 1.015 223 N CA 1.098 54.087 53.050 -0.102 0.000 0.864 223 N CB -0.352 38.057 38.487 -0.131 0.000 1.006 223 N HN 0.138 nan 8.380 nan 0.000 0.430 224 F N 0.874 120.808 119.950 -0.028 0.000 2.098 224 F HA 0.123 4.657 4.527 0.011 0.000 0.294 224 F C 2.484 178.331 175.800 0.078 0.000 1.107 224 F CA 0.286 58.303 58.000 0.030 0.000 1.234 224 F CB -1.396 37.571 39.000 -0.056 0.000 1.002 224 F HN -0.007 nan 8.300 nan 0.000 0.472 225 A N 0.687 123.629 122.820 0.203 0.000 1.917 225 A HA -0.240 4.087 4.320 0.011 0.000 0.219 225 A C 2.152 179.823 177.584 0.145 0.000 1.182 225 A CA 2.073 54.205 52.037 0.158 0.000 0.633 225 A CB -0.998 18.056 19.000 0.091 0.000 0.819 225 A HN 0.367 nan 8.150 nan 0.000 0.448 226 N N 0.384 119.151 118.700 0.112 0.000 2.149 226 N HA -0.122 4.625 4.740 0.011 0.000 0.188 226 N C 1.748 177.330 175.510 0.121 0.000 1.019 226 N CA 1.549 54.659 53.050 0.100 0.000 0.857 226 N CB -0.574 37.956 38.487 0.073 0.000 0.997 226 N HN 0.500 nan 8.380 nan 0.000 0.426 227 A N 0.180 123.095 122.820 0.160 0.000 2.067 227 A HA 0.155 4.481 4.320 0.011 0.000 0.219 227 A C 2.026 179.689 177.584 0.133 0.000 1.158 227 A CA 1.536 53.661 52.037 0.146 0.000 0.661 227 A CB -0.303 18.811 19.000 0.191 0.000 0.801 227 A HN 0.298 nan 8.150 nan 0.000 0.452 228 A N -1.006 121.920 122.820 0.176 0.000 2.308 228 A HA 0.211 4.538 4.320 0.011 0.000 0.217 228 A C 1.783 179.492 177.584 0.208 0.000 1.216 228 A CA 0.499 52.666 52.037 0.216 0.000 0.864 228 A CB -0.155 19.068 19.000 0.372 0.000 0.902 228 A HN 0.425 nan 8.150 nan 0.000 0.499 229 K N -0.159 120.332 120.400 0.152 0.000 2.147 229 K HA -0.116 4.211 4.320 0.011 0.000 0.205 229 K C 1.298 177.959 176.600 0.102 0.000 1.049 229 K CA 1.233 57.599 56.287 0.131 0.000 0.936 229 K CB -0.114 32.441 32.500 0.093 0.000 0.722 229 K HN 0.424 nan 8.250 nan 0.000 0.446 230 G N 0.203 109.038 108.800 0.057 0.000 3.959 230 G HA2 0.370 4.336 3.960 0.011 0.000 0.298 230 G HA3 0.370 4.336 3.960 0.011 0.000 0.298 230 G C -0.457 174.418 174.900 -0.042 0.000 1.211 230 G CA -0.298 44.814 45.100 0.020 0.000 1.001 230 G HN 0.191 nan 8.290 nan 0.000 0.561 231 A N 0.269 123.037 122.820 -0.086 0.000 2.301 231 A HA 0.516 4.843 4.320 0.011 0.000 0.298 231 A C -0.420 176.964 177.584 -0.333 0.000 1.185 231 A CA -0.487 51.349 52.037 -0.336 0.000 0.830 231 A CB 0.846 19.426 19.000 -0.700 0.000 1.112 231 A HN 0.123 nan 8.150 nan 0.000 0.508 232 D N 2.628 122.865 120.400 -0.271 0.000 2.522 232 D HA 0.194 4.841 4.640 0.011 0.000 0.218 232 D C 0.442 176.685 176.300 -0.094 0.000 1.149 232 D CA -0.366 53.563 54.000 -0.118 0.000 0.981 232 D CB -0.196 40.561 40.800 -0.071 0.000 1.041 232 D HN 0.588 nan 8.370 nan 0.000 0.518 233 W N 1.408 122.741 121.300 0.056 0.000 2.364 233 W HA -0.195 4.471 4.660 0.010 0.000 0.281 233 W C 2.593 179.118 176.519 0.010 0.000 1.219 233 W CA 0.983 58.381 57.345 0.088 0.000 1.220 233 W CB -0.416 29.130 29.460 0.142 0.000 1.127 233 W HN 0.393 nan 8.180 nan 0.000 0.556 234 S N -0.062 115.739 115.700 0.168 0.000 2.447 234 S HA -0.119 4.358 4.470 0.011 0.000 0.233 234 S C 1.753 176.339 174.600 -0.023 0.000 1.006 234 S CA 0.840 59.072 58.200 0.054 0.000 0.957 234 S CB -0.201 63.029 63.200 0.050 0.000 0.773 234 S HN 0.120 nan 8.310 nan 0.000 0.507 235 K N 1.259 121.641 120.400 -0.031 0.000 2.044 235 K HA 0.196 4.522 4.320 0.011 0.000 0.204 235 K C 0.514 177.053 176.600 -0.101 0.000 1.049 235 K CA 1.039 57.289 56.287 -0.061 0.000 0.945 235 K CB -0.517 31.951 32.500 -0.053 0.000 0.724 235 K HN 0.552 nan 8.250 nan 0.000 0.440 236 T N -0.850 113.642 114.554 -0.103 0.000 2.802 236 T HA 0.363 4.720 4.350 0.011 0.000 0.311 236 T C 0.037 174.748 174.700 0.019 0.000 1.405 236 T CA -0.698 61.325 62.100 -0.128 0.000 1.016 236 T CB 0.697 69.532 68.868 -0.054 0.000 1.352 236 T HN -0.191 nan 8.240 nan 0.000 0.498 237 F N 0.628 120.705 119.950 0.211 0.000 2.619 237 F HA 0.441 4.975 4.527 0.012 0.000 0.293 237 F C 1.879 177.919 175.800 0.401 0.000 1.119 237 F CA -0.609 57.639 58.000 0.413 0.000 1.445 237 F CB -0.322 38.922 39.000 0.407 0.000 1.119 237 F HN 0.687 nan 8.300 nan 0.000 0.573 238 A N 1.742 124.743 122.820 0.302 0.000 2.915 238 A HA 0.282 4.608 4.320 0.011 0.000 0.292 238 A C 0.194 177.853 177.584 0.124 0.000 1.632 238 A CA -0.273 51.868 52.037 0.174 0.000 1.337 238 A CB -0.696 18.275 19.000 -0.048 0.000 1.111 238 A HN 0.061 nan 8.150 nan 0.000 0.569 239 Q N 0.990 120.874 119.800 0.140 0.000 2.245 239 Q HA 0.271 4.618 4.340 0.011 0.000 0.256 239 Q C -1.081 174.942 176.000 0.039 0.000 0.942 239 Q CA -0.440 55.324 55.803 -0.064 0.000 0.896 239 Q CB 2.172 30.660 28.738 -0.416 0.000 1.272 239 Q HN 0.713 nan 8.270 nan 0.000 0.442 240 D N 2.166 122.571 120.400 0.008 0.000 2.274 240 D HA 0.254 4.901 4.640 0.011 0.000 0.239 240 D C -0.245 176.059 176.300 0.007 0.000 1.104 240 D CA -0.320 53.705 54.000 0.042 0.000 0.840 240 D CB 0.603 41.421 40.800 0.029 0.000 1.100 240 D HN 0.435 nan 8.370 nan 0.000 0.477 241 L N 3.026 124.274 121.223 0.042 0.000 3.014 241 L HA 0.221 4.568 4.340 0.011 0.000 0.263 241 L C 0.673 177.571 176.870 0.046 0.000 1.207 241 L CA -0.352 54.517 54.840 0.049 0.000 1.017 241 L CB 0.282 42.398 42.059 0.095 0.000 1.360 241 L HN 0.431 nan 8.230 nan 0.000 0.560 242 T N -3.738 110.836 114.554 0.034 0.000 2.875 242 T HA 0.315 4.672 4.350 0.011 0.000 0.284 242 T C 0.642 175.379 174.700 0.062 0.000 0.995 242 T CA -0.426 61.696 62.100 0.037 0.000 1.060 242 T CB 1.497 70.410 68.868 0.076 0.000 0.967 242 T HN 0.179 nan 8.240 nan 0.000 0.476 243 N N 1.617 120.367 118.700 0.082 0.000 2.725 243 N HA -0.162 4.585 4.740 0.011 0.000 0.251 243 N C -0.556 174.969 175.510 0.024 0.000 1.031 243 N CA 0.478 53.584 53.050 0.093 0.000 0.720 243 N CB -0.716 37.852 38.487 0.136 0.000 0.930 243 N HN 0.673 nan 8.380 nan 0.000 0.543 244 Q N 0.437 120.243 119.800 0.010 0.000 2.314 244 Q HA 0.190 4.536 4.340 0.011 0.000 0.258 244 Q C 0.520 176.526 176.000 0.010 0.000 0.954 244 Q CA 0.116 55.925 55.803 0.010 0.000 0.890 244 Q CB 0.750 29.501 28.738 0.023 0.000 1.210 244 Q HN 0.281 nan 8.270 nan 0.000 0.410 245 K N 0.336 120.740 120.400 0.007 0.000 2.276 245 K HA 0.438 4.764 4.320 0.011 0.000 0.259 245 K C 0.198 176.808 176.600 0.017 0.000 1.001 245 K CA 0.919 57.210 56.287 0.007 0.000 0.927 245 K CB 0.452 32.953 32.500 0.002 0.000 0.969 245 K HN 0.837 nan 8.250 nan 0.000 0.490 246 G N 0.989 109.799 108.800 0.017 0.000 2.539 246 G HA2 -0.104 3.862 3.960 0.011 0.000 0.686 246 G HA3 -0.104 3.862 3.960 0.011 0.000 0.686 246 G C -1.339 173.578 174.900 0.027 0.000 1.258 246 G CA -0.876 44.238 45.100 0.024 0.000 0.846 246 G HN 0.581 nan 8.290 nan 0.000 0.647 247 E N 1.224 121.440 120.200 0.027 0.000 2.344 247 E HA 0.290 4.647 4.350 0.011 0.000 0.270 247 E C -0.221 176.401 176.600 0.036 0.000 1.021 247 E CA 0.267 56.684 56.400 0.028 0.000 0.887 247 E CB 0.602 30.315 29.700 0.022 0.000 0.997 247 E HN 0.579 nan 8.360 nan 0.000 0.429 248 D N 0.998 121.422 120.400 0.041 0.000 2.692 248 D HA -0.191 4.456 4.640 0.011 0.000 0.233 248 D C -0.643 175.707 176.300 0.083 0.000 1.172 248 D CA 1.334 55.367 54.000 0.055 0.000 0.636 248 D CB -1.085 39.734 40.800 0.031 0.000 1.028 248 D HN 0.638 nan 8.370 nan 0.000 0.419 249 A N 0.771 123.646 122.820 0.090 0.000 2.260 249 A HA 0.299 4.625 4.320 0.011 0.000 0.312 249 A C 0.214 177.887 177.584 0.149 0.000 1.321 249 A CA -0.653 51.454 52.037 0.117 0.000 0.928 249 A CB 0.525 19.568 19.000 0.072 0.000 1.158 249 A HN 0.390 nan 8.150 nan 0.000 0.542 250 W N 6.598 127.923 121.300 0.042 0.000 2.251 250 W HA 0.183 4.850 4.660 0.011 0.000 0.327 250 W C -2.018 174.500 176.519 -0.002 0.000 1.361 250 W CA -1.732 55.642 57.345 0.048 0.000 1.234 250 W CB 1.331 30.903 29.460 0.187 0.000 1.212 250 W HN 0.592 nan 8.180 nan 0.000 0.557 251 P HA -0.052 nan 4.420 nan 0.000 0.227 251 P C 0.495 177.335 177.300 -0.767 0.000 1.161 251 P CA 1.270 63.957 63.100 -0.689 0.000 0.788 251 P CB 0.510 31.807 31.700 -0.672 0.000 0.822 252 I N 0.152 120.188 120.570 -0.890 0.000 2.779 252 I HA 0.226 4.403 4.170 0.011 0.000 0.294 252 I C -0.035 176.126 176.117 0.073 0.000 1.241 252 I CA -0.251 60.803 61.300 -0.410 0.000 1.069 252 I CB 0.362 38.172 38.000 -0.316 0.000 1.772 252 I HN -0.260 nan 8.210 nan 0.000 0.582 253 T N 1.174 115.788 114.554 0.100 0.000 2.936 253 T HA 0.615 4.971 4.350 0.011 0.000 0.282 253 T C -0.116 174.673 174.700 0.148 0.000 1.003 253 T CA -0.605 61.602 62.100 0.180 0.000 1.005 253 T CB 2.175 71.191 68.868 0.245 0.000 1.097 253 T HN 0.408 nan 8.240 nan 0.000 0.532 254 S N -0.369 115.433 115.700 0.170 0.000 2.565 254 S HA 0.505 4.982 4.470 0.011 0.000 0.274 254 S C -0.588 174.078 174.600 0.110 0.000 1.144 254 S CA -0.689 57.583 58.200 0.118 0.000 0.849 254 S CB 1.685 64.898 63.200 0.022 0.000 1.103 254 S HN 0.768 nan 8.310 nan 0.000 0.455 255 T N 1.060 115.646 114.554 0.054 0.000 2.867 255 T HA 0.770 5.127 4.350 0.011 0.000 0.286 255 T C -0.301 174.195 174.700 -0.340 0.000 1.022 255 T CA 0.113 62.178 62.100 -0.057 0.000 0.933 255 T CB 1.393 70.267 68.868 0.010 0.000 1.280 255 T HN 0.809 nan 8.240 nan 0.000 0.566 256 T N 0.314 114.559 114.554 -0.514 0.000 2.894 256 T HA 0.662 5.018 4.350 0.011 0.000 0.309 256 T C -1.936 172.339 174.700 -0.710 0.000 1.208 256 T CA -0.599 61.198 62.100 -0.506 0.000 1.016 256 T CB 0.519 69.260 68.868 -0.211 0.000 1.192 256 T HN 0.391 nan 8.240 nan 0.000 0.491 257 F N 2.726 122.644 119.950 -0.054 0.000 2.561 257 F HA 0.742 5.276 4.527 0.012 0.000 0.321 257 F C 0.024 175.684 175.800 -0.233 0.000 1.065 257 F CA -1.197 56.698 58.000 -0.176 0.000 0.934 257 F CB 1.435 40.343 39.000 -0.154 0.000 1.215 257 F HN 0.268 nan 8.300 nan 0.000 0.471 258 I N 3.131 123.460 120.570 -0.402 0.000 2.474 258 I HA 0.428 4.605 4.170 0.011 0.000 0.294 258 I C -0.773 175.090 176.117 -0.423 0.000 1.005 258 I CA -0.668 60.282 61.300 -0.585 0.000 1.113 258 I CB 1.809 38.977 38.000 -1.386 0.000 1.289 258 I HN 0.441 nan 8.210 nan 0.000 0.436 259 L N 6.885 128.035 121.223 -0.123 0.000 2.325 259 L HA 0.618 4.965 4.340 0.011 0.000 0.281 259 L C -0.306 176.622 176.870 0.097 0.000 1.004 259 L CA -0.474 54.359 54.840 -0.011 0.000 0.823 259 L CB 1.787 43.839 42.059 -0.012 0.000 1.236 259 L HN 0.519 nan 8.230 nan 0.000 0.415 260 I N -2.340 118.335 120.570 0.175 0.000 3.145 260 I HA 0.525 4.702 4.170 0.011 0.000 0.313 260 I C -0.494 175.694 176.117 0.118 0.000 1.122 260 I CA -1.067 60.354 61.300 0.202 0.000 0.987 260 I CB 1.954 40.150 38.000 0.328 0.000 1.236 260 I HN 0.377 nan 8.210 nan 0.000 0.453 261 H N 1.619 120.807 119.070 0.196 0.000 2.562 261 H HA 0.298 4.860 4.556 0.010 0.000 0.352 261 H C -0.071 175.350 175.328 0.155 0.000 1.125 261 H CA -0.092 56.050 56.048 0.157 0.000 1.379 261 H CB 2.132 31.962 29.762 0.112 0.000 1.464 261 H HN 0.582 nan 8.280 nan 0.000 0.563 262 K N 0.545 121.104 120.400 0.265 0.000 2.137 262 K HA -0.060 4.267 4.320 0.011 0.000 0.202 262 K C 0.180 176.855 176.600 0.125 0.000 1.052 262 K CA 0.608 56.999 56.287 0.173 0.000 0.961 262 K CB 0.353 32.945 32.500 0.154 0.000 0.741 262 K HN 0.409 nan 8.250 nan 0.000 0.452 263 D N 1.698 122.178 120.400 0.133 0.000 2.443 263 D HA 0.026 4.673 4.640 0.011 0.000 0.221 263 D C -0.803 175.540 176.300 0.071 0.000 1.097 263 D CA -0.183 53.865 54.000 0.081 0.000 0.865 263 D CB 0.600 41.437 40.800 0.061 0.000 1.034 263 D HN -0.137 nan 8.370 nan 0.000 0.511 264 Q N 2.893 122.733 119.800 0.067 0.000 2.337 264 Q HA 0.114 4.461 4.340 0.011 0.000 0.255 264 Q C 0.713 176.729 176.000 0.027 0.000 0.997 264 Q CA -0.209 55.630 55.803 0.058 0.000 0.925 264 Q CB 1.571 30.348 28.738 0.065 0.000 1.212 264 Q HN 0.466 nan 8.270 nan 0.000 0.436 265 K N 0.984 121.387 120.400 0.005 0.000 2.314 265 K HA 0.051 4.378 4.320 0.011 0.000 0.198 265 K C 0.243 176.845 176.600 0.004 0.000 1.045 265 K CA 0.969 57.252 56.287 -0.007 0.000 0.988 265 K CB 0.467 32.948 32.500 -0.032 0.000 0.783 265 K HN 0.102 nan 8.250 nan 0.000 0.484 266 K N 1.872 122.281 120.400 0.015 0.000 2.562 266 K HA 0.209 4.536 4.320 0.011 0.000 0.206 266 K C -2.253 174.366 176.600 0.031 0.000 1.033 266 K CA -1.821 54.478 56.287 0.021 0.000 1.029 266 K CB 1.560 34.075 32.500 0.025 0.000 1.393 266 K HN -0.078 nan 8.250 nan 0.000 0.539 267 P HA -0.192 nan 4.420 nan 0.000 0.218 267 P C 0.725 178.042 177.300 0.029 0.000 1.148 267 P CA 1.328 64.445 63.100 0.028 0.000 0.822 267 P CB 0.523 32.236 31.700 0.022 0.000 0.784 268 E N -0.679 119.537 120.200 0.026 0.000 2.072 268 E HA -0.165 4.192 4.350 0.011 0.000 0.191 268 E C 2.426 179.047 176.600 0.035 0.000 0.985 268 E CA 1.012 57.427 56.400 0.025 0.000 0.801 268 E CB -0.328 29.384 29.700 0.019 0.000 0.750 268 E HN 0.161 nan 8.360 nan 0.000 0.452 269 Q N -0.489 119.337 119.800 0.043 0.000 2.020 269 Q HA -0.089 4.258 4.340 0.011 0.000 0.202 269 Q C 2.362 178.410 176.000 0.079 0.000 0.982 269 Q CA 1.659 57.500 55.803 0.063 0.000 0.838 269 Q CB -0.889 27.890 28.738 0.068 0.000 0.899 269 Q HN 0.403 nan 8.270 nan 0.000 0.423 270 G N 0.160 109.004 108.800 0.073 0.000 2.446 270 G HA2 -0.266 3.701 3.960 0.011 0.000 0.217 270 G HA3 -0.266 3.701 3.960 0.011 0.000 0.217 270 G C 1.494 176.406 174.900 0.020 0.000 1.168 270 G CA 1.576 46.715 45.100 0.066 0.000 0.771 270 G HN 0.360 nan 8.290 nan 0.000 0.551 271 T N 0.882 115.449 114.554 0.021 0.000 2.720 271 T HA -0.069 4.288 4.350 0.011 0.000 0.268 271 T C 2.209 176.924 174.700 0.025 0.000 1.037 271 T CA 1.385 63.495 62.100 0.016 0.000 1.144 271 T CB -0.114 68.772 68.868 0.029 0.000 0.864 271 T HN 0.191 nan 8.240 nan 0.000 0.444 272 E N 0.591 120.819 120.200 0.047 0.000 2.208 272 E HA -0.014 4.343 4.350 0.011 0.000 0.193 272 E C 2.402 179.051 176.600 0.082 0.000 0.988 272 E CA 0.405 56.851 56.400 0.075 0.000 0.828 272 E CB -0.323 29.418 29.700 0.069 0.000 0.763 272 E HN 0.331 nan 8.360 nan 0.000 0.478 273 V N 1.294 121.251 119.914 0.072 0.000 2.323 273 V HA -0.205 3.922 4.120 0.011 0.000 0.244 273 V C 2.487 178.597 176.094 0.027 0.000 1.041 273 V CA 1.180 63.545 62.300 0.109 0.000 1.025 273 V CB -0.477 31.460 31.823 0.191 0.000 0.656 273 V HN 0.202 nan 8.190 nan 0.000 0.451 274 L N -0.429 120.691 121.223 -0.172 0.000 2.046 274 L HA -0.186 4.161 4.340 0.011 0.000 0.208 274 L C 2.628 179.320 176.870 -0.298 0.000 1.077 274 L CA 1.653 56.135 54.840 -0.597 0.000 0.747 274 L CB -0.730 40.828 42.059 -0.836 0.000 0.896 274 L HN 0.288 nan 8.230 nan 0.000 0.432 275 K N -0.424 119.957 120.400 -0.031 0.000 2.103 275 K HA -0.214 4.112 4.320 0.011 0.000 0.207 275 K C 2.097 178.738 176.600 0.068 0.000 1.048 275 K CA 1.512 57.870 56.287 0.118 0.000 0.930 275 K CB -0.314 32.292 32.500 0.177 0.000 0.716 275 K HN 0.137 nan 8.250 nan 0.000 0.444 276 F N 1.192 120.974 119.950 -0.279 0.000 2.075 276 F HA -0.182 4.351 4.527 0.011 0.000 0.297 276 F C 1.805 177.248 175.800 -0.595 0.000 1.113 276 F CA 1.408 58.931 58.000 -0.795 0.000 1.218 276 F CB -0.538 37.912 39.000 -0.917 0.000 0.984 276 F HN -0.148 nan 8.300 nan 0.000 0.472 277 F N 0.674 120.276 119.950 -0.581 0.000 2.186 277 F HA -0.100 4.434 4.527 0.012 0.000 0.299 277 F C 2.418 177.968 175.800 -0.416 0.000 1.090 277 F CA 1.568 59.171 58.000 -0.662 0.000 1.307 277 F CB -1.052 37.780 39.000 -0.280 0.000 1.019 277 F HN 0.026 nan 8.300 nan 0.000 0.489 278 D N -0.664 119.828 120.400 0.154 0.000 2.092 278 D HA -0.264 4.382 4.640 0.011 0.000 0.193 278 D C 2.053 178.390 176.300 0.063 0.000 0.994 278 D CA 1.289 55.470 54.000 0.302 0.000 0.828 278 D CB -0.497 40.579 40.800 0.460 0.000 0.963 278 D HN 0.350 nan 8.370 nan 0.000 0.450 279 W N 1.578 122.755 121.300 -0.204 0.000 2.318 279 W HA -0.268 4.398 4.660 0.010 0.000 0.313 279 W C 2.330 178.576 176.519 -0.455 0.000 1.221 279 W CA 2.979 60.178 57.345 -0.243 0.000 1.266 279 W CB -0.641 28.692 29.460 -0.211 0.000 1.150 279 W HN 0.028 nan 8.180 nan 0.000 0.496 280 A N -0.879 121.505 122.820 -0.727 0.000 1.940 280 A HA -0.232 4.094 4.320 0.011 0.000 0.219 280 A C 1.785 178.742 177.584 -1.046 0.000 1.176 280 A CA 1.867 53.039 52.037 -1.441 0.000 0.631 280 A CB -1.392 16.302 19.000 -2.175 0.000 0.814 280 A HN 0.508 nan 8.150 nan 0.000 0.446 281 Y N -0.305 119.652 120.300 -0.571 0.000 2.220 281 Y HA -0.078 4.479 4.550 0.011 0.000 0.291 281 Y C 2.415 178.112 175.900 -0.338 0.000 1.129 281 Y CA 1.515 59.399 58.100 -0.361 0.000 1.161 281 Y CB -0.509 37.816 38.460 -0.225 0.000 0.997 281 Y HN 0.235 nan 8.280 nan 0.000 0.522 282 K N -0.709 119.586 120.400 -0.175 0.000 2.026 282 K HA -0.115 4.211 4.320 0.011 0.000 0.208 282 K C 1.742 178.160 176.600 -0.303 0.000 1.048 282 K CA 2.100 58.274 56.287 -0.188 0.000 0.929 282 K CB -0.195 32.217 32.500 -0.147 0.000 0.713 282 K HN 0.439 nan 8.250 nan 0.000 0.439 283 T N -4.852 109.365 114.554 -0.562 0.000 3.058 283 T HA 0.171 4.528 4.350 0.011 0.000 0.278 283 T C 1.416 175.738 174.700 -0.629 0.000 0.974 283 T CA 0.043 61.791 62.100 -0.586 0.000 0.893 283 T CB 1.099 69.503 68.868 -0.773 0.000 1.138 283 T HN 0.127 nan 8.240 nan 0.000 0.529 284 G N 0.613 108.967 108.800 -0.743 0.000 3.042 284 G HA2 0.446 4.413 3.960 0.011 0.000 0.212 284 G HA3 0.446 4.413 3.960 0.011 0.000 0.212 284 G C 1.439 176.356 174.900 0.029 0.000 1.166 284 G CA 0.363 45.110 45.100 -0.588 0.000 0.767 284 G HN 0.612 nan 8.290 nan 0.000 0.546 285 A N 1.044 123.850 122.820 -0.023 0.000 2.015 285 A HA 0.067 4.394 4.320 0.011 0.000 0.219 285 A C 2.112 179.765 177.584 0.114 0.000 1.163 285 A CA 1.995 54.091 52.037 0.098 0.000 0.646 285 A CB -0.187 18.837 19.000 0.040 0.000 0.806 285 A HN 0.388 nan 8.150 nan 0.000 0.448 286 K N 0.235 120.681 120.400 0.077 0.000 2.031 286 K HA -0.141 4.186 4.320 0.011 0.000 0.205 286 K C 2.021 178.691 176.600 0.116 0.000 1.049 286 K CA 1.821 58.153 56.287 0.075 0.000 0.939 286 K CB -0.392 32.134 32.500 0.044 0.000 0.717 286 K HN 0.560 nan 8.250 nan 0.000 0.438 287 Q N 0.040 119.944 119.800 0.173 0.000 2.096 287 Q HA -0.116 4.231 4.340 0.011 0.000 0.204 287 Q C 2.238 178.312 176.000 0.122 0.000 0.982 287 Q CA 1.553 57.466 55.803 0.183 0.000 0.850 287 Q CB -0.328 28.595 28.738 0.308 0.000 0.901 287 Q HN 0.480 nan 8.270 nan 0.000 0.422 288 A N 1.639 124.573 122.820 0.189 0.000 1.902 288 A HA -0.220 4.107 4.320 0.011 0.000 0.217 288 A C 1.697 179.387 177.584 0.177 0.000 1.181 288 A CA 1.740 53.840 52.037 0.104 0.000 0.623 288 A CB -0.677 18.448 19.000 0.209 0.000 0.818 288 A HN 0.420 nan 8.150 nan 0.000 0.443 289 N N -0.377 118.410 118.700 0.146 0.000 2.270 289 N HA -0.110 4.637 4.740 0.011 0.000 0.181 289 N C 0.748 176.306 175.510 0.080 0.000 1.016 289 N CA 0.880 53.995 53.050 0.109 0.000 0.870 289 N CB -0.135 38.397 38.487 0.076 0.000 0.979 289 N HN 0.376 nan 8.380 nan 0.000 0.431 290 D N 0.895 121.340 120.400 0.074 0.000 2.218 290 D HA -0.056 4.591 4.640 0.011 0.000 0.204 290 D C 1.190 177.517 176.300 0.045 0.000 0.976 290 D CA 0.816 54.845 54.000 0.048 0.000 0.853 290 D CB 0.091 40.918 40.800 0.046 0.000 0.939 290 D HN 0.294 nan 8.370 nan 0.000 0.481 291 L N 0.474 121.749 121.223 0.085 0.000 2.741 291 L HA 0.093 4.440 4.340 0.011 0.000 0.237 291 L C -0.085 176.812 176.870 0.045 0.000 1.178 291 L CA -0.093 54.801 54.840 0.089 0.000 0.973 291 L CB 0.190 42.358 42.059 0.181 0.000 1.255 291 L HN -0.180 nan 8.230 nan 0.000 0.498 292 D N -0.779 119.654 120.400 0.056 0.000 2.837 292 D HA -0.241 4.406 4.640 0.011 0.000 0.230 292 D C -0.406 175.906 176.300 0.019 0.000 1.152 292 D CA 1.076 55.102 54.000 0.042 0.000 0.736 292 D CB -1.048 39.851 40.800 0.166 0.000 1.084 292 D HN 0.264 nan 8.370 nan 0.000 0.429 293 Y N 0.214 120.560 120.300 0.077 0.000 2.323 293 Y HA 0.517 5.074 4.550 0.011 0.000 0.331 293 Y C 0.978 176.945 175.900 0.112 0.000 1.092 293 Y CA -0.410 57.748 58.100 0.097 0.000 1.150 293 Y CB 1.282 39.734 38.460 -0.013 0.000 1.200 293 Y HN 0.032 nan 8.280 nan 0.000 0.472 294 A N 2.120 125.112 122.820 0.287 0.000 2.302 294 A HA 0.633 4.960 4.320 0.011 0.000 0.285 294 A C -0.207 177.492 177.584 0.191 0.000 1.105 294 A CA -0.580 51.576 52.037 0.198 0.000 0.816 294 A CB 0.208 19.322 19.000 0.190 0.000 1.067 294 A HN 0.717 nan 8.150 nan 0.000 0.489 295 S N 0.492 116.272 115.700 0.134 0.000 2.687 295 S HA 0.554 5.031 4.470 0.011 0.000 0.283 295 S C 0.071 174.690 174.600 0.032 0.000 1.170 295 S CA -0.634 57.634 58.200 0.114 0.000 1.008 295 S CB 0.725 63.981 63.200 0.094 0.000 1.026 295 S HN 0.545 nan 8.310 nan 0.000 0.541 296 L N 2.176 123.374 121.223 -0.043 0.000 2.467 296 L HA 0.269 4.616 4.340 0.011 0.000 0.270 296 L C -2.024 174.723 176.870 -0.205 0.000 1.205 296 L CA -1.608 53.094 54.840 -0.230 0.000 0.828 296 L CB -0.366 41.465 42.059 -0.380 0.000 1.101 296 L HN 0.396 nan 8.230 nan 0.000 0.479 297 P HA 0.099 nan 4.420 nan 0.000 0.272 297 P C -0.313 176.856 177.300 -0.218 0.000 1.230 297 P CA -0.416 62.579 63.100 -0.174 0.000 0.788 297 P CB 0.631 32.259 31.700 -0.119 0.000 0.949 298 D N -0.238 120.066 120.400 -0.160 0.000 2.117 298 D HA -0.137 4.510 4.640 0.011 0.000 0.198 298 D C 1.924 178.119 176.300 -0.175 0.000 0.982 298 D CA 1.823 55.724 54.000 -0.165 0.000 0.828 298 D CB -0.646 40.089 40.800 -0.109 0.000 0.967 298 D HN 0.432 nan 8.370 nan 0.000 0.464 299 S N 0.240 115.863 115.700 -0.128 0.000 2.370 299 S HA -0.148 4.329 4.470 0.011 0.000 0.226 299 S C 2.254 176.779 174.600 -0.125 0.000 1.033 299 S CA 1.233 59.377 58.200 -0.092 0.000 1.011 299 S CB -0.816 62.366 63.200 -0.030 0.000 0.852 299 S HN 0.122 nan 8.310 nan 0.000 0.457 300 V N 1.879 121.665 119.914 -0.214 0.000 2.295 300 V HA -0.130 3.997 4.120 0.011 0.000 0.246 300 V C 2.679 178.564 176.094 -0.349 0.000 1.049 300 V CA 1.636 63.782 62.300 -0.256 0.000 1.024 300 V CB -1.056 30.413 31.823 -0.589 0.000 0.648 300 V HN 0.461 nan 8.190 nan 0.000 0.447 301 V N -0.251 119.362 119.914 -0.501 0.000 2.392 301 V HA -0.213 3.914 4.120 0.011 0.000 0.249 301 V C 2.672 178.449 176.094 -0.529 0.000 1.059 301 V CA 1.810 63.666 62.300 -0.740 0.000 1.051 301 V CB -0.667 30.681 31.823 -0.793 0.000 0.658 301 V HN 0.505 nan 8.190 nan 0.000 0.455 302 E N -0.036 119.974 120.200 -0.316 0.000 2.110 302 E HA -0.204 4.152 4.350 0.011 0.000 0.193 302 E C 2.324 178.832 176.600 -0.153 0.000 0.988 302 E CA 1.154 57.436 56.400 -0.198 0.000 0.804 302 E CB -0.324 29.305 29.700 -0.119 0.000 0.745 302 E HN 0.681 nan 8.360 nan 0.000 0.458 303 Q N 0.128 119.873 119.800 -0.092 0.000 2.030 303 Q HA -0.141 4.206 4.340 0.011 0.000 0.204 303 Q C 2.344 178.351 176.000 0.011 0.000 0.986 303 Q CA 1.796 57.627 55.803 0.047 0.000 0.843 303 Q CB -0.237 28.646 28.738 0.242 0.000 0.904 303 Q HN 0.160 nan 8.270 nan 0.000 0.420 304 V N 1.206 120.998 119.914 -0.204 0.000 2.332 304 V HA -0.287 3.840 4.120 0.011 0.000 0.248 304 V C 2.232 177.784 176.094 -0.904 0.000 1.055 304 V CA 1.947 63.921 62.300 -0.543 0.000 1.038 304 V CB -0.667 30.645 31.823 -0.851 0.000 0.651 304 V HN 0.328 nan 8.190 nan 0.000 0.450 305 R N 0.476 120.487 120.500 -0.816 0.000 2.091 305 R HA -0.133 4.214 4.340 0.011 0.000 0.238 305 R C 2.429 178.643 176.300 -0.144 0.000 1.136 305 R CA 1.533 57.303 56.100 -0.551 0.000 0.959 305 R CB -0.648 29.528 30.300 -0.207 0.000 0.856 305 R HN 0.544 nan 8.270 nan 0.000 0.437 306 A N 1.168 123.925 122.820 -0.105 0.000 1.969 306 A HA -0.017 4.310 4.320 0.011 0.000 0.218 306 A C 2.292 179.878 177.584 0.005 0.000 1.169 306 A CA 1.528 53.563 52.037 -0.004 0.000 0.635 306 A CB -0.350 18.651 19.000 0.002 0.000 0.810 306 A HN 0.386 nan 8.150 nan 0.000 0.445 307 A N -1.765 121.042 122.820 -0.022 0.000 2.021 307 A HA 0.064 4.391 4.320 0.011 0.000 0.216 307 A C 1.868 179.356 177.584 -0.159 0.000 1.163 307 A CA 0.822 52.856 52.037 -0.005 0.000 0.676 307 A CB -0.596 18.570 19.000 0.277 0.000 0.818 307 A HN 0.660 nan 8.150 nan 0.000 0.453 308 W N 1.174 122.299 121.300 -0.291 0.000 2.354 308 W HA -0.099 4.565 4.660 0.008 0.000 0.315 308 W C 2.023 178.433 176.519 -0.182 0.000 1.206 308 W CA 1.344 58.458 57.345 -0.386 0.000 1.290 308 W CB -0.839 28.300 29.460 -0.535 0.000 1.152 308 W HN 0.328 nan 8.180 nan 0.000 0.489 309 K N -0.943 119.582 120.400 0.208 0.000 2.211 309 K HA -0.136 4.191 4.320 0.011 0.000 0.204 309 K C 1.815 178.459 176.600 0.073 0.000 1.047 309 K CA 1.809 58.202 56.287 0.177 0.000 0.935 309 K CB -0.602 32.002 32.500 0.174 0.000 0.728 309 K HN 0.107 nan 8.250 nan 0.000 0.452 310 T N 0.690 115.261 114.554 0.027 0.000 3.010 310 T HA 0.051 4.408 4.350 0.011 0.000 0.252 310 T C 1.507 176.195 174.700 -0.021 0.000 1.047 310 T CA 0.557 62.661 62.100 0.007 0.000 1.140 310 T CB 0.109 68.984 68.868 0.012 0.000 0.885 310 T HN 0.216 nan 8.240 nan 0.000 0.464 311 N N 0.534 119.177 118.700 -0.094 0.000 2.482 311 N HA 0.111 4.857 4.740 0.011 0.000 0.179 311 N C 0.034 175.490 175.510 -0.090 0.000 1.039 311 N CA 0.374 53.352 53.050 -0.121 0.000 0.884 311 N CB 0.538 38.840 38.487 -0.309 0.000 1.113 311 N HN 0.243 nan 8.380 nan 0.000 0.440 312 I N 2.535 123.038 120.570 -0.111 0.000 2.322 312 I HA 0.240 4.417 4.170 0.011 0.000 0.292 312 I C 0.077 176.194 176.117 0.001 0.000 1.060 312 I CA 0.125 61.395 61.300 -0.050 0.000 1.309 312 I CB 0.091 38.032 38.000 -0.098 0.000 1.415 312 I HN -0.128 nan 8.210 nan 0.000 0.492 313 K N 3.776 124.188 120.400 0.021 0.000 2.480 313 K HA 0.418 4.745 4.320 0.011 0.000 0.258 313 K C -0.623 175.997 176.600 0.034 0.000 0.990 313 K CA -0.818 55.486 56.287 0.028 0.000 0.857 313 K CB 1.941 34.458 32.500 0.028 0.000 1.384 313 K HN 0.559 nan 8.250 nan 0.000 0.446 314 D N -0.926 119.491 120.400 0.028 0.000 2.506 314 D HA 0.015 4.662 4.640 0.011 0.000 0.272 314 D C 0.600 176.914 176.300 0.024 0.000 1.214 314 D CA -0.553 53.463 54.000 0.026 0.000 1.067 314 D CB 0.683 41.496 40.800 0.021 0.000 1.117 314 D HN 0.340 nan 8.370 nan 0.000 0.578 315 S N -1.489 114.223 115.700 0.019 0.000 2.727 315 S HA 0.009 4.486 4.470 0.011 0.000 0.226 315 S C 0.521 175.130 174.600 0.015 0.000 0.963 315 S CA 0.025 58.235 58.200 0.017 0.000 0.950 315 S CB -0.782 62.425 63.200 0.012 0.000 0.779 315 S HN 0.352 nan 8.310 nan 0.000 0.532 316 S N -0.389 115.320 115.700 0.016 0.000 2.603 316 S HA 0.527 5.004 4.470 0.011 0.000 0.232 316 S C 1.318 175.927 174.600 0.015 0.000 1.016 316 S CA -0.058 58.151 58.200 0.014 0.000 0.976 316 S CB 0.670 63.878 63.200 0.012 0.000 0.921 316 S HN 0.992 nan 8.310 nan 0.000 0.516 317 G N 1.910 110.721 108.800 0.018 0.000 2.195 317 G HA2 -0.221 3.746 3.960 0.011 0.000 0.246 317 G HA3 -0.221 3.746 3.960 0.011 0.000 0.246 317 G C -0.007 174.905 174.900 0.020 0.000 0.984 317 G CA -0.231 44.881 45.100 0.020 0.000 0.633 317 G HN 0.304 nan 8.290 nan 0.000 0.525 318 K N 1.707 122.118 120.400 0.019 0.000 2.322 318 K HA 0.383 4.710 4.320 0.011 0.000 0.283 318 K C -2.218 174.396 176.600 0.024 0.000 1.042 318 K CA -1.647 54.651 56.287 0.019 0.000 0.958 318 K CB 1.273 33.783 32.500 0.016 0.000 0.984 318 K HN 0.140 nan 8.250 nan 0.000 0.473 319 P HA 0.043 nan 4.420 nan 0.000 0.269 319 P C 0.393 177.719 177.300 0.043 0.000 1.215 319 P CA 0.058 63.182 63.100 0.040 0.000 0.780 319 P CB 0.564 32.294 31.700 0.050 0.000 0.898 320 L N 0.064 121.321 121.223 0.057 0.000 2.640 320 L HA 0.268 4.615 4.340 0.011 0.000 0.230 320 L C 0.424 177.364 176.870 0.117 0.000 1.123 320 L CA 0.272 55.146 54.840 0.056 0.000 0.900 320 L CB -0.107 41.968 42.059 0.026 0.000 1.146 320 L HN 0.412 nan 8.230 nan 0.000 0.484 321 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 321 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 321 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 321 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758