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 5rub_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQSSRYVNLA LKEEDLIAGG EHVLCAYIMK PKAGYGYVAT AAHFAAESST DATA SEQUENCE GXXXXXXXXX XXTRGVDALV YEVDEARELT KIAYPVALFD RNITDGKAMI DATA SEQUENCE ASFLTLTMGN NQGMGDVEYA KMHDFYVPEA YRALFDGPSV NISALWKVLG DATA SEQUENCE RPEVDGGLVV GTIIKPKLGL RPKPFAEACH AFWLGGDFIK NDEPQGNQPF DATA SEQUENCE APLRDTIALV ADAMRRAQDE TGEAKLFSAN ITADDPFEII ARGEYVLETF DATA SEQUENCE GENASHVALL VDGYVAGAAA ITTARRRFPD NFLHYHRAGH GAVTSPQSKR DATA SEQUENCE GYTAFVHCKM ARLQGASGIH TGXXXXXXXX XXXXDRAIAY MLTQDEAQGP DATA SEQUENCE FYRQSWGGMK ACTPIISGGM NALRMPGFFE NLGNANVILT AGGGAFGHID DATA SEQUENCE GPVAGARSLR QAWQAWRDGV PVLDYAREHK ELARAFESFP GDADQIYPGW DATA SEQUENCE RKALGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.334 176.300 0.057 0.000 2.045 2 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 Q N 0.781 120.670 119.800 0.148 0.000 2.814 3 Q HA -0.065 4.276 4.340 0.003 0.000 0.310 3 Q C 0.965 177.104 176.000 0.232 0.000 1.277 3 Q CA 0.488 56.421 55.803 0.218 0.000 1.082 3 Q CB -0.381 28.532 28.738 0.292 0.000 1.242 3 Q HN 0.321 nan 8.270 nan 0.000 0.464 4 S N 1.421 117.196 115.700 0.125 0.000 2.465 4 S HA -0.172 4.300 4.470 0.003 0.000 0.241 4 S C 1.768 176.419 174.600 0.086 0.000 1.000 4 S CA 1.573 59.833 58.200 0.099 0.000 0.964 4 S CB 0.120 63.359 63.200 0.064 0.000 0.763 4 S HN 0.658 nan 8.310 nan 0.000 0.512 5 S N -0.278 115.462 115.700 0.068 0.000 2.497 5 S HA 0.237 4.709 4.470 0.003 0.000 0.218 5 S C 1.835 176.431 174.600 -0.007 0.000 1.023 5 S CA 0.047 58.265 58.200 0.030 0.000 0.913 5 S CB -0.224 62.985 63.200 0.016 0.000 0.800 5 S HN 0.611 nan 8.310 nan 0.000 0.505 6 R N -0.731 119.750 120.500 -0.030 0.000 2.064 6 R HA 0.143 4.485 4.340 0.003 0.000 0.221 6 R C 0.804 176.916 176.300 -0.313 0.000 1.136 6 R CA 0.988 56.953 56.100 -0.225 0.000 0.980 6 R CB -0.235 29.821 30.300 -0.407 0.000 0.876 6 R HN 0.496 nan 8.270 nan 0.000 0.437 7 Y N 0.052 120.359 120.300 0.012 0.000 2.495 7 Y HA 0.244 4.796 4.550 0.003 0.000 0.293 7 Y C -0.436 175.473 175.900 0.014 0.000 1.186 7 Y CA -0.222 57.884 58.100 0.009 0.000 1.266 7 Y CB 0.867 39.330 38.460 0.005 0.000 1.101 7 Y HN -0.188 nan 8.280 nan 0.000 0.517 8 V N 1.090 121.071 119.914 0.112 0.000 2.531 8 V HA 0.348 4.470 4.120 0.003 0.000 0.301 8 V C -0.670 175.458 176.094 0.057 0.000 1.034 8 V CA -0.861 61.491 62.300 0.086 0.000 0.865 8 V CB 1.822 33.693 31.823 0.080 0.000 0.995 8 V HN 0.183 nan 8.190 nan 0.000 0.424 9 N N 4.039 122.780 118.700 0.068 0.000 2.722 9 N HA 0.322 5.064 4.740 0.003 0.000 0.242 9 N C 0.261 175.821 175.510 0.083 0.000 1.398 9 N CA -0.336 52.749 53.050 0.058 0.000 0.755 9 N CB 1.008 39.520 38.487 0.041 0.000 1.268 9 N HN 0.596 nan 8.380 nan 0.000 0.522 10 L N 0.296 121.559 121.223 0.067 0.000 2.622 10 L HA 0.144 4.485 4.340 0.003 0.000 0.233 10 L C 1.748 178.660 176.870 0.069 0.000 1.156 10 L CA 0.602 55.486 54.840 0.073 0.000 0.866 10 L CB -0.150 41.938 42.059 0.048 0.000 0.980 10 L HN 0.373 nan 8.230 nan 0.000 0.448 11 A N -0.283 122.569 122.820 0.054 0.000 2.238 11 A HA 0.226 4.548 4.320 0.003 0.000 0.210 11 A C 1.052 178.659 177.584 0.037 0.000 1.179 11 A CA -0.202 51.859 52.037 0.039 0.000 0.827 11 A CB 0.009 19.024 19.000 0.025 0.000 0.856 11 A HN 0.247 nan 8.150 nan 0.000 0.488 12 L N 0.797 122.048 121.223 0.047 0.000 2.453 12 L HA 0.145 4.487 4.340 0.003 0.000 0.272 12 L C -0.130 176.750 176.870 0.017 0.000 1.182 12 L CA -0.026 54.819 54.840 0.008 0.000 0.858 12 L CB 0.698 42.749 42.059 -0.013 0.000 1.120 12 L HN 0.111 nan 8.230 nan 0.000 0.474 13 K N 1.938 122.317 120.400 -0.035 0.000 2.213 13 K HA 0.130 4.452 4.320 0.003 0.000 0.270 13 K C 0.633 177.171 176.600 -0.103 0.000 1.002 13 K CA -0.338 55.937 56.287 -0.021 0.000 0.868 13 K CB 1.569 34.063 32.500 -0.009 0.000 1.093 13 K HN 0.432 nan 8.250 nan 0.000 0.454 14 E N 1.928 122.090 120.200 -0.063 0.000 2.097 14 E HA -0.303 4.049 4.350 0.003 0.000 0.196 14 E C 0.510 177.036 176.600 -0.123 0.000 1.000 14 E CA 1.839 58.153 56.400 -0.143 0.000 0.804 14 E CB 0.344 30.107 29.700 0.104 0.000 0.740 14 E HN 0.572 nan 8.360 nan 0.000 0.454 15 E N 0.914 121.079 120.200 -0.057 0.000 2.058 15 E HA -0.212 4.140 4.350 0.003 0.000 0.194 15 E C 1.781 178.342 176.600 -0.064 0.000 0.997 15 E CA 1.619 57.986 56.400 -0.053 0.000 0.801 15 E CB -0.198 29.488 29.700 -0.023 0.000 0.746 15 E HN 0.338 nan 8.360 nan 0.000 0.450 16 D N 0.474 120.835 120.400 -0.065 0.000 2.144 16 D HA -0.114 4.528 4.640 0.003 0.000 0.199 16 D C 2.059 178.318 176.300 -0.068 0.000 0.984 16 D CA 0.717 54.685 54.000 -0.054 0.000 0.834 16 D CB -0.274 40.497 40.800 -0.048 0.000 0.955 16 D HN 0.162 nan 8.370 nan 0.000 0.465 17 L N 0.480 121.616 121.223 -0.144 0.000 2.012 17 L HA -0.173 4.169 4.340 0.003 0.000 0.210 17 L C 2.547 179.390 176.870 -0.046 0.000 1.073 17 L CA 0.922 55.661 54.840 -0.167 0.000 0.748 17 L CB -0.326 41.495 42.059 -0.397 0.000 0.891 17 L HN 0.022 nan 8.230 nan 0.000 0.431 18 I N -0.432 120.070 120.570 -0.113 0.000 2.163 18 I HA -0.254 3.918 4.170 0.003 0.000 0.240 18 I C 2.812 178.939 176.117 0.016 0.000 1.081 18 I CA 1.125 62.355 61.300 -0.116 0.000 1.353 18 I CB -0.506 37.290 38.000 -0.340 0.000 1.054 18 I HN 0.182 nan 8.210 nan 0.000 0.407 19 A N 1.054 123.870 122.820 -0.006 0.000 1.940 19 A HA -0.168 4.154 4.320 0.003 0.000 0.219 19 A C 2.424 180.039 177.584 0.050 0.000 1.176 19 A CA 1.998 54.049 52.037 0.024 0.000 0.631 19 A CB -1.505 17.499 19.000 0.007 0.000 0.814 19 A HN 0.489 nan 8.150 nan 0.000 0.446 20 G N -1.344 107.491 108.800 0.059 0.000 2.450 20 G HA2 0.171 4.133 3.960 0.003 0.000 0.220 20 G HA3 0.171 4.133 3.960 0.003 0.000 0.220 20 G C 1.470 176.433 174.900 0.105 0.000 1.130 20 G CA 1.040 46.192 45.100 0.086 0.000 0.760 20 G HN 1.756 nan 8.290 nan 0.000 0.557 21 G N 0.210 109.092 108.800 0.137 0.000 2.168 21 G HA2 -0.281 3.680 3.960 0.003 0.000 0.257 21 G HA3 -0.281 3.680 3.960 0.003 0.000 0.257 21 G C 0.637 175.604 174.900 0.112 0.000 0.997 21 G CA 0.875 46.060 45.100 0.142 0.000 0.708 21 G HN 0.792 nan 8.290 nan 0.000 0.520 22 E N -0.473 119.793 120.200 0.111 0.000 2.624 22 E HA 0.247 4.598 4.350 0.003 0.000 0.210 22 E C -0.040 176.416 176.600 -0.239 0.000 0.997 22 E CA -0.572 55.800 56.400 -0.048 0.000 0.999 22 E CB 0.569 30.207 29.700 -0.103 0.000 1.040 22 E HN 0.619 nan 8.360 nan 0.000 0.469 23 H N 0.427 119.566 119.070 0.116 0.000 2.679 23 H HA 0.309 4.866 4.556 0.003 0.000 0.360 23 H C -0.759 174.686 175.328 0.196 0.000 1.105 23 H CA -0.914 55.228 56.048 0.157 0.000 1.196 23 H CB 2.562 32.399 29.762 0.125 0.000 1.636 23 H HN -0.100 nan 8.280 nan 0.000 0.531 24 V N 4.874 124.996 119.914 0.345 0.000 2.498 24 V HA 0.163 4.285 4.120 0.003 0.000 0.279 24 V C 0.349 176.709 176.094 0.444 0.000 1.048 24 V CA -0.356 62.123 62.300 0.298 0.000 0.967 24 V CB 0.822 32.716 31.823 0.119 0.000 0.988 24 V HN 0.402 nan 8.190 nan 0.000 0.473 25 L N 4.793 126.213 121.223 0.328 0.000 2.325 25 L HA 0.690 5.031 4.340 0.003 0.000 0.278 25 L C -0.595 176.456 176.870 0.303 0.000 1.023 25 L CA -0.318 54.705 54.840 0.304 0.000 0.811 25 L CB 1.702 43.804 42.059 0.071 0.000 1.249 25 L HN 0.571 nan 8.230 nan 0.000 0.431 26 C N 1.724 121.303 119.300 0.465 0.000 2.712 26 C HA 0.890 5.352 4.460 0.003 0.000 0.308 26 C C 0.141 175.252 174.990 0.202 0.000 1.201 26 C CA -0.841 58.370 59.018 0.321 0.000 1.554 26 C CB 1.489 29.304 27.740 0.124 0.000 2.117 26 C HN 0.903 nan 8.230 nan 0.000 0.480 27 A N 1.759 124.610 122.820 0.052 0.000 2.343 27 A HA 0.883 5.205 4.320 0.003 0.000 0.316 27 A C -1.591 175.822 177.584 -0.284 0.000 1.104 27 A CA -0.283 51.659 52.037 -0.158 0.000 0.768 27 A CB 0.581 19.312 19.000 -0.449 0.000 1.213 27 A HN 0.816 nan 8.150 nan 0.000 0.456 28 Y N 1.409 121.676 120.300 -0.055 0.000 2.536 28 Y HA 0.551 5.103 4.550 0.003 0.000 0.347 28 Y C -0.086 175.756 175.900 -0.096 0.000 1.000 28 Y CA -1.158 56.941 58.100 -0.002 0.000 1.051 28 Y CB 1.803 40.211 38.460 -0.086 0.000 1.259 28 Y HN 0.416 nan 8.280 nan 0.000 0.468 29 I N 4.157 124.817 120.570 0.151 0.000 2.347 29 I HA 0.279 4.450 4.170 0.003 0.000 0.283 29 I C -0.579 175.686 176.117 0.246 0.000 1.058 29 I CA -0.599 60.755 61.300 0.089 0.000 1.202 29 I CB 0.376 38.366 38.000 -0.017 0.000 1.386 29 I HN 0.549 nan 8.210 nan 0.000 0.475 30 M N 6.602 126.303 119.600 0.169 0.000 2.321 30 M HA 0.359 4.841 4.480 0.003 0.000 0.315 30 M C -1.068 175.228 176.300 -0.007 0.000 1.052 30 M CA -0.498 54.816 55.300 0.022 0.000 0.936 30 M CB 2.281 34.715 32.600 -0.277 0.000 1.639 30 M HN 0.431 nan 8.290 nan 0.000 0.433 31 K N 6.668 126.881 120.400 -0.311 0.000 2.376 31 K HA 0.630 4.952 4.320 0.003 0.000 0.257 31 K C -2.749 173.618 176.600 -0.388 0.000 0.939 31 K CA -1.508 54.539 56.287 -0.400 0.000 0.809 31 K CB 2.285 34.308 32.500 -0.795 0.000 1.121 31 K HN 0.301 nan 8.250 nan 0.000 0.425 32 P HA 0.235 nan 4.420 nan 0.000 0.282 32 P C -0.962 176.298 177.300 -0.067 0.000 1.249 32 P CA -0.555 62.432 63.100 -0.188 0.000 0.806 32 P CB 1.032 32.637 31.700 -0.158 0.000 0.984 33 K N 1.152 121.549 120.400 -0.005 0.000 2.230 33 K HA 0.372 4.693 4.320 0.003 0.000 0.253 33 K C 0.406 177.150 176.600 0.239 0.000 1.008 33 K CA -0.289 56.068 56.287 0.116 0.000 0.910 33 K CB -0.038 32.561 32.500 0.164 0.000 0.994 33 K HN 0.548 nan 8.250 nan 0.000 0.495 34 A N 1.409 124.302 122.820 0.122 0.000 2.583 34 A HA 0.229 4.550 4.320 0.003 0.000 0.249 34 A C 1.204 178.765 177.584 -0.039 0.000 1.035 34 A CA 1.115 53.181 52.037 0.048 0.000 0.777 34 A CB -1.257 17.751 19.000 0.014 0.000 0.942 34 A HN 0.941 nan 8.150 nan 0.000 0.516 35 G N 1.309 110.071 108.800 -0.064 0.000 2.195 35 G HA2 -0.253 3.709 3.960 0.003 0.000 0.246 35 G HA3 -0.253 3.709 3.960 0.003 0.000 0.246 35 G C -0.014 174.726 174.900 -0.267 0.000 0.984 35 G CA 0.555 45.539 45.100 -0.193 0.000 0.633 35 G HN 0.906 nan 8.290 nan 0.000 0.525 36 Y N 0.978 121.266 120.300 -0.020 0.000 2.352 36 Y HA 0.564 5.115 4.550 0.003 0.000 0.326 36 Y C 1.275 177.167 175.900 -0.013 0.000 1.166 36 Y CA -0.217 57.868 58.100 -0.025 0.000 1.182 36 Y CB 1.294 39.729 38.460 -0.041 0.000 1.216 36 Y HN 0.272 nan 8.280 nan 0.000 0.474 37 G N 1.023 109.911 108.800 0.147 0.000 2.442 37 G HA2 -0.029 3.932 3.960 0.003 0.000 0.249 37 G HA3 -0.029 3.932 3.960 0.003 0.000 0.249 37 G C 0.207 175.167 174.900 0.101 0.000 1.263 37 G CA -0.191 44.975 45.100 0.109 0.000 0.846 37 G HN 0.874 nan 8.290 nan 0.000 0.555 38 Y N 2.087 122.399 120.300 0.020 0.000 2.097 38 Y HA -0.234 4.317 4.550 0.002 0.000 0.282 38 Y C 2.825 178.718 175.900 -0.011 0.000 1.152 38 Y CA 2.231 60.325 58.100 -0.008 0.000 1.136 38 Y CB -0.093 38.353 38.460 -0.025 0.000 0.975 38 Y HN 0.247 nan 8.280 nan 0.000 0.498 39 V N 0.055 120.068 119.914 0.165 0.000 2.392 39 V HA -0.364 3.757 4.120 0.003 0.000 0.249 39 V C 2.557 178.663 176.094 0.020 0.000 1.059 39 V CA 1.662 64.018 62.300 0.093 0.000 1.051 39 V CB -1.603 30.279 31.823 0.098 0.000 0.658 39 V HN 0.570 nan 8.190 nan 0.000 0.455 40 A N 0.190 123.024 122.820 0.024 0.000 1.883 40 A HA -0.243 4.079 4.320 0.003 0.000 0.217 40 A C 2.425 180.009 177.584 -0.000 0.000 1.186 40 A CA 2.663 54.717 52.037 0.028 0.000 0.624 40 A CB -1.071 17.961 19.000 0.054 0.000 0.822 40 A HN 0.514 nan 8.150 nan 0.000 0.444 41 T N 0.272 114.788 114.554 -0.064 0.000 2.777 41 T HA 0.040 4.392 4.350 0.003 0.000 0.266 41 T C 2.172 176.787 174.700 -0.141 0.000 1.040 41 T CA 1.478 63.504 62.100 -0.125 0.000 1.141 41 T CB -0.418 68.302 68.868 -0.247 0.000 0.868 41 T HN 0.588 nan 8.240 nan 0.000 0.444 42 A N 1.392 124.077 122.820 -0.225 0.000 1.930 42 A HA 0.289 4.610 4.320 0.003 0.000 0.217 42 A C 2.634 180.192 177.584 -0.044 0.000 1.175 42 A CA 1.547 53.461 52.037 -0.205 0.000 0.627 42 A CB -0.987 17.872 19.000 -0.235 0.000 0.815 42 A HN 0.494 nan 8.150 nan 0.000 0.443 43 A N -1.156 121.662 122.820 -0.004 0.000 1.933 43 A HA -0.204 4.118 4.320 0.003 0.000 0.218 43 A C 2.091 179.665 177.584 -0.016 0.000 1.175 43 A CA 1.695 53.761 52.037 0.048 0.000 0.628 43 A CB -0.932 18.128 19.000 0.101 0.000 0.814 43 A HN 0.805 nan 8.150 nan 0.000 0.444 44 H N -2.507 116.495 119.070 -0.113 0.000 2.395 44 H HA -0.116 4.442 4.556 0.003 0.000 0.299 44 H C 1.937 177.163 175.328 -0.171 0.000 1.070 44 H CA 1.473 57.421 56.048 -0.166 0.000 1.356 44 H CB -0.144 29.534 29.762 -0.140 0.000 1.401 44 H HN 0.480 nan 8.280 nan 0.000 0.524 45 F N 1.514 121.269 119.950 -0.326 0.000 2.102 45 F HA -0.102 4.427 4.527 0.003 0.000 0.298 45 F C 2.585 178.190 175.800 -0.326 0.000 1.105 45 F CA 1.498 59.266 58.000 -0.386 0.000 1.239 45 F CB -0.664 38.116 39.000 -0.365 0.000 0.991 45 F HN 0.206 nan 8.300 nan 0.000 0.474 46 A N 0.295 123.101 122.820 -0.023 0.000 1.933 46 A HA -0.022 4.300 4.320 0.003 0.000 0.218 46 A C 2.395 179.783 177.584 -0.326 0.000 1.175 46 A CA 1.694 53.660 52.037 -0.118 0.000 0.628 46 A CB -1.523 17.453 19.000 -0.041 0.000 0.814 46 A HN 0.507 nan 8.150 nan 0.000 0.444 47 A N -0.257 122.201 122.820 -0.604 0.000 1.835 47 A HA -0.161 4.160 4.320 0.003 0.000 0.215 47 A C 1.915 179.242 177.584 -0.429 0.000 1.199 47 A CA 1.998 53.511 52.037 -0.874 0.000 0.615 47 A CB -0.635 17.823 19.000 -0.902 0.000 0.838 47 A HN 0.439 nan 8.150 nan 0.000 0.444 48 E N 0.169 120.129 120.200 -0.400 0.000 2.401 48 E HA -0.051 4.301 4.350 0.003 0.000 0.199 48 E C 1.755 178.156 176.600 -0.331 0.000 1.023 48 E CA 1.118 57.305 56.400 -0.355 0.000 0.859 48 E CB -0.130 29.279 29.700 -0.485 0.000 0.780 48 E HN 0.535 nan 8.360 nan 0.000 0.523 49 S N -1.433 114.074 115.700 -0.323 0.000 2.517 49 S HA 0.083 4.555 4.470 0.003 0.000 0.214 49 S C 1.129 175.699 174.600 -0.051 0.000 0.991 49 S CA 0.345 58.427 58.200 -0.198 0.000 0.906 49 S CB 0.432 63.575 63.200 -0.095 0.000 0.789 49 S HN 0.372 nan 8.310 nan 0.000 0.513 50 S N 1.375 117.025 115.700 -0.083 0.000 3.465 50 S HA 0.084 4.555 4.470 0.003 0.000 0.179 50 S C 1.394 175.978 174.600 -0.027 0.000 0.922 50 S CA 0.421 58.609 58.200 -0.020 0.000 1.168 50 S CB -0.640 62.589 63.200 0.047 0.000 1.229 50 S HN 0.284 nan 8.310 nan 0.000 0.867 51 T N 0.356 114.934 114.554 0.040 0.000 3.188 51 T HA 0.491 4.842 4.350 0.003 0.000 0.250 51 T C 1.220 175.951 174.700 0.053 0.000 1.077 51 T CA 0.323 62.464 62.100 0.067 0.000 0.967 51 T CB -1.196 67.756 68.868 0.140 0.000 1.006 51 T HN 1.198 nan 8.240 nan 0.000 0.552 65 R N 2.350 123.069 120.500 0.365 0.000 3.863 65 R HA 0.505 4.847 4.340 0.003 0.000 0.304 65 R C 0.686 177.029 176.300 0.072 0.000 1.485 65 R CA -0.008 56.205 56.100 0.189 0.000 1.355 65 R CB -0.198 30.090 30.300 -0.021 0.000 1.457 65 R HN 0.646 nan 8.270 nan 0.000 0.669 66 G N -0.790 108.060 108.800 0.083 0.000 3.311 66 G HA2 0.044 4.005 3.960 0.003 0.000 0.169 66 G HA3 0.044 4.005 3.960 0.003 0.000 0.169 66 G C 0.532 175.447 174.900 0.025 0.000 1.852 66 G CA -0.059 45.059 45.100 0.031 0.000 1.010 66 G HN 0.178 nan 8.290 nan 0.000 0.530 67 V N 0.322 120.250 119.914 0.023 0.000 3.451 67 V HA 0.208 4.330 4.120 0.003 0.000 0.288 67 V C -0.429 175.697 176.094 0.053 0.000 1.502 67 V CA -0.065 62.248 62.300 0.021 0.000 1.026 67 V CB 0.670 32.495 31.823 0.002 0.000 0.840 67 V HN 0.314 nan 8.190 nan 0.000 0.437 68 D N 2.013 122.453 120.400 0.067 0.000 2.345 68 D HA 0.464 5.105 4.640 0.003 0.000 0.247 68 D C 0.345 176.733 176.300 0.147 0.000 1.108 68 D CA 0.418 54.501 54.000 0.137 0.000 0.894 68 D CB 1.724 42.527 40.800 0.005 0.000 1.203 68 D HN 0.326 nan 8.370 nan 0.000 0.430 69 A N 2.870 125.789 122.820 0.164 0.000 2.366 69 A HA 0.506 4.828 4.320 0.003 0.000 0.272 69 A C -0.267 177.376 177.584 0.099 0.000 1.135 69 A CA -0.378 51.657 52.037 -0.003 0.000 0.804 69 A CB 0.129 18.932 19.000 -0.328 0.000 1.064 69 A HN 0.546 nan 8.150 nan 0.000 0.499 70 L N 2.838 124.099 121.223 0.063 0.000 2.329 70 L HA 0.428 4.769 4.340 0.003 0.000 0.279 70 L C -0.465 176.474 176.870 0.115 0.000 1.014 70 L CA -1.011 53.894 54.840 0.109 0.000 0.814 70 L CB 1.907 44.023 42.059 0.095 0.000 1.257 70 L HN 0.393 nan 8.230 nan 0.000 0.424 71 V N 3.185 123.160 119.914 0.100 0.000 2.427 71 V HA -0.020 4.102 4.120 0.003 0.000 0.268 71 V C 0.268 176.410 176.094 0.080 0.000 1.046 71 V CA -0.002 62.326 62.300 0.048 0.000 0.970 71 V CB 0.238 32.077 31.823 0.026 0.000 1.001 71 V HN 0.765 nan 8.190 nan 0.000 0.476 72 Y N 2.067 122.391 120.300 0.039 0.000 2.444 72 Y HA 0.615 5.167 4.550 0.003 0.000 0.249 72 Y C 0.484 176.404 175.900 0.034 0.000 1.134 72 Y CA -0.515 57.600 58.100 0.025 0.000 1.261 72 Y CB 0.491 38.955 38.460 0.006 0.000 1.143 72 Y HN 0.558 nan 8.280 nan 0.000 0.523 73 E N 0.598 120.583 120.200 -0.359 0.000 2.354 73 E HA 0.594 4.946 4.350 0.003 0.000 0.283 73 E C -2.146 174.349 176.600 -0.174 0.000 0.938 73 E CA -0.717 55.550 56.400 -0.222 0.000 0.777 73 E CB 2.733 32.267 29.700 -0.276 0.000 1.222 73 E HN 0.015 nan 8.360 nan 0.000 0.423 74 V N 2.762 122.625 119.914 -0.086 0.000 2.925 74 V HA 0.495 4.617 4.120 0.003 0.000 0.311 74 V C -1.475 174.546 176.094 -0.120 0.000 1.104 74 V CA -0.586 61.686 62.300 -0.047 0.000 0.954 74 V CB 2.252 34.099 31.823 0.039 0.000 1.022 74 V HN 0.722 nan 8.190 nan 0.000 0.427 75 D N 1.991 122.257 120.400 -0.223 0.000 2.319 75 D HA 0.223 4.864 4.640 0.003 0.000 0.237 75 D C 0.780 176.805 176.300 -0.458 0.000 1.353 75 D CA -0.293 53.563 54.000 -0.240 0.000 0.992 75 D CB 1.348 42.062 40.800 -0.144 0.000 1.368 75 D HN 0.614 nan 8.370 nan 0.000 0.564 76 E N 1.825 121.691 120.200 -0.557 0.000 2.208 76 E HA -0.082 4.270 4.350 0.003 0.000 0.193 76 E C 1.520 177.876 176.600 -0.407 0.000 0.988 76 E CA 0.700 56.607 56.400 -0.822 0.000 0.828 76 E CB -0.111 29.251 29.700 -0.563 0.000 0.763 76 E HN 0.380 nan 8.360 nan 0.000 0.478 77 A N 2.174 124.851 122.820 -0.239 0.000 1.929 77 A HA -0.085 4.237 4.320 0.003 0.000 0.216 77 A C 2.141 179.664 177.584 -0.102 0.000 1.176 77 A CA 0.863 52.823 52.037 -0.128 0.000 0.628 77 A CB -0.293 18.655 19.000 -0.087 0.000 0.816 77 A HN 0.110 nan 8.150 nan 0.000 0.444 78 R N -0.531 119.898 120.500 -0.120 0.000 2.317 78 R HA 0.156 4.497 4.340 0.003 0.000 0.208 78 R C -0.459 175.806 176.300 -0.058 0.000 0.914 78 R CA 0.434 56.494 56.100 -0.066 0.000 1.060 78 R CB -0.086 30.189 30.300 -0.041 0.000 1.015 78 R HN 0.588 nan 8.270 nan 0.000 0.498 79 E N 0.645 120.778 120.200 -0.112 0.000 2.476 79 E HA -0.201 4.151 4.350 0.003 0.000 0.251 79 E C -0.924 175.709 176.600 0.055 0.000 1.130 79 E CA 0.269 56.676 56.400 0.011 0.000 0.736 79 E CB -1.131 28.655 29.700 0.145 0.000 1.298 79 E HN 0.131 nan 8.360 nan 0.000 0.400 80 L N 0.805 121.993 121.223 -0.058 0.000 2.272 80 L HA 0.361 4.703 4.340 0.003 0.000 0.289 80 L C -0.368 176.501 176.870 -0.001 0.000 1.032 80 L CA 0.270 55.068 54.840 -0.070 0.000 0.810 80 L CB 1.683 43.655 42.059 -0.146 0.000 1.205 80 L HN -0.060 nan 8.230 nan 0.000 0.422 81 T N 4.837 119.399 114.554 0.013 0.000 2.812 81 T HA 0.476 4.828 4.350 0.003 0.000 0.282 81 T C -0.705 173.984 174.700 -0.019 0.000 0.990 81 T CA -0.699 61.407 62.100 0.010 0.000 0.960 81 T CB 1.065 69.889 68.868 -0.073 0.000 0.948 81 T HN 0.454 nan 8.240 nan 0.000 0.438 82 K N 3.238 123.549 120.400 -0.148 0.000 2.323 82 K HA 0.646 4.968 4.320 0.003 0.000 0.259 82 K C -0.880 175.603 176.600 -0.196 0.000 0.947 82 K CA -0.609 55.553 56.287 -0.208 0.000 0.819 82 K CB 1.982 34.138 32.500 -0.573 0.000 1.109 82 K HN 0.481 nan 8.250 nan 0.000 0.429 83 I N 1.791 122.473 120.570 0.186 0.000 2.530 83 I HA 0.397 4.569 4.170 0.003 0.000 0.297 83 I C -0.450 175.894 176.117 0.379 0.000 1.011 83 I CA -0.905 60.525 61.300 0.217 0.000 1.107 83 I CB 2.098 40.189 38.000 0.151 0.000 1.285 83 I HN 0.596 nan 8.210 nan 0.000 0.436 84 A N 5.970 128.977 122.820 0.311 0.000 2.258 84 A HA 0.660 4.982 4.320 0.003 0.000 0.316 84 A C -1.430 176.299 177.584 0.241 0.000 1.279 84 A CA -0.240 51.978 52.037 0.303 0.000 0.876 84 A CB 0.018 19.064 19.000 0.076 0.000 1.170 84 A HN 0.564 nan 8.150 nan 0.000 0.520 85 Y N 3.176 123.722 120.300 0.410 0.000 2.342 85 Y HA 0.395 4.947 4.550 0.003 0.000 0.338 85 Y C -2.286 173.807 175.900 0.322 0.000 0.965 85 Y CA -2.629 55.682 58.100 0.352 0.000 1.159 85 Y CB 1.135 39.831 38.460 0.393 0.000 1.157 85 Y HN 0.507 nan 8.280 nan 0.000 0.486 86 P HA -0.077 nan 4.420 nan 0.000 0.265 86 P C 0.988 178.343 177.300 0.093 0.000 1.193 86 P CA 0.091 63.173 63.100 -0.029 0.000 0.765 86 P CB 0.887 32.564 31.700 -0.038 0.000 0.823 87 V N 1.327 121.244 119.914 0.005 0.000 2.759 87 V HA -0.197 3.925 4.120 0.003 0.000 0.256 87 V C 1.948 178.086 176.094 0.074 0.000 1.080 87 V CA 1.809 64.145 62.300 0.061 0.000 1.101 87 V CB -1.973 29.798 31.823 -0.086 0.000 0.698 87 V HN 0.507 nan 8.190 nan 0.000 0.477 88 A N 0.811 123.631 122.820 -0.000 0.000 2.024 88 A HA -0.023 4.299 4.320 0.003 0.000 0.220 88 A C 2.177 179.728 177.584 -0.055 0.000 1.164 88 A CA 1.966 53.992 52.037 -0.017 0.000 0.643 88 A CB -0.647 18.336 19.000 -0.028 0.000 0.806 88 A HN 0.611 nan 8.150 nan 0.000 0.451 89 L N -1.706 119.434 121.223 -0.138 0.000 2.275 89 L HA -0.034 4.307 4.340 0.003 0.000 0.215 89 L C 0.145 176.758 176.870 -0.429 0.000 1.119 89 L CA 0.067 54.716 54.840 -0.318 0.000 0.790 89 L CB -0.407 41.361 42.059 -0.486 0.000 0.919 89 L HN 0.302 nan 8.230 nan 0.000 0.443 90 F N 0.225 120.121 119.950 -0.089 0.000 2.412 90 F HA 0.116 4.644 4.527 0.003 0.000 0.348 90 F C 0.845 176.642 175.800 -0.005 0.000 1.102 90 F CA -0.790 57.177 58.000 -0.056 0.000 1.196 90 F CB 0.241 39.153 39.000 -0.147 0.000 1.144 90 F HN -0.147 nan 8.300 nan 0.000 0.541 91 D N 2.958 123.450 120.400 0.153 0.000 2.382 91 D HA 0.227 4.869 4.640 0.003 0.000 0.240 91 D C -0.273 176.089 176.300 0.103 0.000 1.146 91 D CA -0.065 53.989 54.000 0.091 0.000 0.897 91 D CB 0.661 41.496 40.800 0.059 0.000 1.197 91 D HN 0.665 nan 8.370 nan 0.000 0.432 92 R N 1.240 121.768 120.500 0.047 0.000 2.739 92 R HA 0.384 4.726 4.340 0.003 0.000 0.271 92 R C -1.030 175.267 176.300 -0.005 0.000 1.010 92 R CA -0.874 55.233 56.100 0.011 0.000 0.897 92 R CB 0.561 30.873 30.300 0.020 0.000 1.236 92 R HN 0.185 nan 8.270 nan 0.000 0.466 93 N N 1.635 120.320 118.700 -0.026 0.000 2.492 93 N HA 0.104 4.846 4.740 0.003 0.000 0.260 93 N C 1.139 176.640 175.510 -0.015 0.000 1.215 93 N CA -0.132 52.905 53.050 -0.021 0.000 0.923 93 N CB 0.852 39.319 38.487 -0.033 0.000 1.092 93 N HN 0.701 nan 8.380 nan 0.000 0.448 94 I N -1.557 119.008 120.570 -0.010 0.000 3.030 94 I HA -0.053 4.118 4.170 0.003 0.000 0.270 94 I C 1.725 177.837 176.117 -0.009 0.000 1.211 94 I CA 0.585 61.881 61.300 -0.007 0.000 1.479 94 I CB -0.395 37.602 38.000 -0.004 0.000 1.105 94 I HN 0.432 nan 8.210 nan 0.000 0.447 95 T N -0.119 114.428 114.554 -0.011 0.000 2.770 95 T HA -0.105 4.247 4.350 0.003 0.000 0.263 95 T C 1.301 175.992 174.700 -0.016 0.000 1.039 95 T CA 1.509 63.602 62.100 -0.011 0.000 1.142 95 T CB -0.423 68.438 68.868 -0.011 0.000 0.868 95 T HN 0.642 nan 8.240 nan 0.000 0.435 96 D N -0.472 119.915 120.400 -0.022 0.000 2.539 96 D HA 0.272 4.914 4.640 0.003 0.000 0.232 96 D C 1.430 177.711 176.300 -0.031 0.000 1.256 96 D CA 0.288 54.272 54.000 -0.026 0.000 0.810 96 D CB -0.374 40.408 40.800 -0.030 0.000 1.090 96 D HN 0.613 nan 8.370 nan 0.000 0.519 97 G N 0.623 109.404 108.800 -0.031 0.000 2.168 97 G HA2 -0.297 3.665 3.960 0.003 0.000 0.263 97 G HA3 -0.297 3.665 3.960 0.003 0.000 0.263 97 G C 0.201 175.066 174.900 -0.058 0.000 0.977 97 G CA 0.391 45.471 45.100 -0.033 0.000 0.659 97 G HN 0.357 nan 8.290 nan 0.000 0.533 98 K N 0.558 120.908 120.400 -0.084 0.000 2.098 98 K HA 0.730 5.051 4.320 0.003 0.000 0.257 98 K C 0.924 177.394 176.600 -0.217 0.000 0.999 98 K CA 0.150 56.344 56.287 -0.155 0.000 0.924 98 K CB 1.111 33.520 32.500 -0.150 0.000 1.028 98 K HN 0.584 nan 8.250 nan 0.000 0.466 99 A N 2.195 124.757 122.820 -0.431 0.000 2.386 99 A HA 0.414 4.735 4.320 0.003 0.000 0.246 99 A C 0.269 177.551 177.584 -0.504 0.000 1.089 99 A CA -0.092 51.570 52.037 -0.624 0.000 0.790 99 A CB -0.105 17.990 19.000 -1.509 0.000 1.042 99 A HN 0.779 nan 8.150 nan 0.000 0.497 100 M N 0.232 119.675 119.600 -0.262 0.000 2.324 100 M HA 0.508 4.990 4.480 0.003 0.000 0.288 100 M C -0.359 176.067 176.300 0.211 0.000 1.097 100 M CA -0.615 54.686 55.300 0.002 0.000 0.928 100 M CB 1.486 34.108 32.600 0.036 0.000 1.648 100 M HN 0.384 nan 8.290 nan 0.000 0.460 101 I N 3.054 123.798 120.570 0.289 0.000 2.546 101 I HA -0.037 4.135 4.170 0.003 0.000 0.255 101 I C 2.360 178.628 176.117 0.253 0.000 1.163 101 I CA 2.084 63.569 61.300 0.309 0.000 1.457 101 I CB 0.014 38.125 38.000 0.185 0.000 1.092 101 I HN 1.005 nan 8.210 nan 0.000 0.434 102 A N -0.877 122.047 122.820 0.174 0.000 1.917 102 A HA -0.291 4.031 4.320 0.003 0.000 0.219 102 A C 2.534 180.203 177.584 0.141 0.000 1.182 102 A CA 2.303 54.414 52.037 0.123 0.000 0.633 102 A CB -1.235 17.813 19.000 0.080 0.000 0.819 102 A HN 0.467 nan 8.150 nan 0.000 0.448 103 S N -1.827 113.986 115.700 0.188 0.000 2.383 103 S HA -0.130 4.341 4.470 0.003 0.000 0.227 103 S C 1.753 176.532 174.600 0.298 0.000 1.026 103 S CA 1.396 59.721 58.200 0.207 0.000 0.981 103 S CB -0.526 62.812 63.200 0.230 0.000 0.818 103 S HN 0.590 nan 8.310 nan 0.000 0.472 104 F N 1.922 122.032 119.950 0.266 0.000 2.134 104 F HA 0.025 4.554 4.527 0.003 0.000 0.299 104 F C 1.738 177.577 175.800 0.065 0.000 1.097 104 F CA 1.457 59.586 58.000 0.215 0.000 1.264 104 F CB -0.286 38.729 39.000 0.024 0.000 1.001 104 F HN 0.197 nan 8.300 nan 0.000 0.479 105 L N -0.655 120.608 121.223 0.066 0.000 2.072 105 L HA -0.190 4.152 4.340 0.003 0.000 0.205 105 L C 2.391 179.220 176.870 -0.068 0.000 1.079 105 L CA 1.688 56.508 54.840 -0.034 0.000 0.752 105 L CB -1.183 40.921 42.059 0.074 0.000 0.906 105 L HN 0.095 nan 8.230 nan 0.000 0.436 106 T N 0.401 114.938 114.554 -0.029 0.000 2.684 106 T HA -0.187 4.165 4.350 0.003 0.000 0.267 106 T C 1.957 176.587 174.700 -0.116 0.000 1.036 106 T CA 1.382 63.449 62.100 -0.054 0.000 1.148 106 T CB -0.270 68.579 68.868 -0.032 0.000 0.863 106 T HN 0.143 nan 8.240 nan 0.000 0.436 107 L N 0.852 121.980 121.223 -0.158 0.000 1.988 107 L HA -0.091 4.251 4.340 0.003 0.000 0.207 107 L C 3.022 179.735 176.870 -0.262 0.000 1.071 107 L CA 1.762 56.461 54.840 -0.235 0.000 0.744 107 L CB -0.836 41.000 42.059 -0.372 0.000 0.893 107 L HN 0.413 nan 8.230 nan 0.000 0.433 108 T N -4.242 110.067 114.554 -0.408 0.000 3.100 108 T HA -0.006 4.345 4.350 0.003 0.000 0.253 108 T C 1.219 175.904 174.700 -0.024 0.000 1.118 108 T CA 0.495 62.401 62.100 -0.322 0.000 1.058 108 T CB 0.366 68.768 68.868 -0.776 0.000 0.953 108 T HN 0.199 nan 8.240 nan 0.000 0.515 109 M N -0.153 119.397 119.600 -0.083 0.000 2.204 109 M HA 0.442 4.924 4.480 0.003 0.000 0.407 109 M C 1.255 177.558 176.300 0.005 0.000 0.920 109 M CA -0.036 55.292 55.300 0.045 0.000 1.037 109 M CB 0.702 33.331 32.600 0.048 0.000 2.010 109 M HN 0.255 nan 8.290 nan 0.000 0.674 110 G N 0.609 109.371 108.800 -0.063 0.000 2.937 110 G HA2 -0.111 3.851 3.960 0.003 0.000 0.160 110 G HA3 -0.111 3.851 3.960 0.003 0.000 0.160 110 G C 0.725 175.582 174.900 -0.072 0.000 1.863 110 G CA 0.865 45.933 45.100 -0.054 0.000 0.941 110 G HN 0.463 nan 8.290 nan 0.000 0.419 111 N N 1.165 119.805 118.700 -0.100 0.000 2.005 111 N HA -0.235 4.507 4.740 0.003 0.000 0.199 111 N C 2.014 177.427 175.510 -0.162 0.000 1.054 111 N CA 2.151 55.132 53.050 -0.114 0.000 0.864 111 N CB -0.513 37.898 38.487 -0.128 0.000 1.063 111 N HN 0.608 nan 8.380 nan 0.000 0.428 112 N N -0.539 118.005 118.700 -0.261 0.000 2.653 112 N HA -0.285 4.456 4.740 0.003 0.000 0.211 112 N C 1.003 176.276 175.510 -0.395 0.000 1.060 112 N CA 0.921 53.694 53.050 -0.462 0.000 0.959 112 N CB -0.212 37.895 38.487 -0.633 0.000 0.958 112 N HN 0.571 nan 8.380 nan 0.000 0.461 113 Q N -0.802 118.895 119.800 -0.172 0.000 2.350 113 Q HA 0.119 4.461 4.340 0.003 0.000 0.225 113 Q C 0.685 176.676 176.000 -0.016 0.000 0.878 113 Q CA 0.146 55.932 55.803 -0.028 0.000 0.935 113 Q CB 0.865 29.634 28.738 0.052 0.000 1.099 113 Q HN 0.445 nan 8.270 nan 0.000 0.527 114 G N 0.777 109.545 108.800 -0.052 0.000 4.232 114 G HA2 0.367 4.329 3.960 0.003 0.000 0.304 114 G HA3 0.367 4.329 3.960 0.003 0.000 0.304 114 G C -0.340 174.526 174.900 -0.056 0.000 1.295 114 G CA -0.210 44.871 45.100 -0.032 0.000 1.398 114 G HN 0.041 nan 8.290 nan 0.000 0.571 115 M N 0.374 119.934 119.600 -0.067 0.000 2.219 115 M HA 0.597 5.078 4.480 0.003 0.000 0.203 115 M C 1.708 177.977 176.300 -0.053 0.000 1.009 115 M CA 0.887 56.133 55.300 -0.090 0.000 1.681 115 M CB 0.989 33.501 32.600 -0.147 0.000 1.077 115 M HN 0.278 nan 8.290 nan 0.000 0.827 116 G N -1.431 107.330 108.800 -0.064 0.000 2.570 116 G HA2 -0.008 3.954 3.960 0.003 0.000 0.213 116 G HA3 -0.008 3.954 3.960 0.003 0.000 0.213 116 G C 0.371 175.145 174.900 -0.211 0.000 1.391 116 G CA 0.370 45.425 45.100 -0.074 0.000 0.533 116 G HN 0.677 nan 8.290 nan 0.000 1.072 117 D N 0.872 121.034 120.400 -0.397 0.000 2.347 117 D HA 0.074 4.716 4.640 0.003 0.000 0.213 117 D C 0.738 176.739 176.300 -0.497 0.000 0.985 117 D CA 0.151 53.547 54.000 -1.007 0.000 0.879 117 D CB 0.142 40.053 40.800 -1.481 0.000 0.919 117 D HN 0.184 nan 8.370 nan 0.000 0.526 118 V N 1.146 120.903 119.914 -0.262 0.000 2.370 118 V HA 0.134 4.256 4.120 0.003 0.000 0.283 118 V C 1.249 177.266 176.094 -0.128 0.000 1.023 118 V CA -0.587 61.604 62.300 -0.182 0.000 0.857 118 V CB 1.689 33.452 31.823 -0.099 0.000 0.985 118 V HN -0.019 nan 8.190 nan 0.000 0.443 119 E N 3.678 123.770 120.200 -0.179 0.000 2.122 119 E HA 0.024 4.376 4.350 0.003 0.000 0.190 119 E C -0.442 176.136 176.600 -0.037 0.000 0.977 119 E CA 0.734 57.050 56.400 -0.142 0.000 0.820 119 E CB 0.471 30.025 29.700 -0.244 0.000 0.770 119 E HN 0.797 nan 8.360 nan 0.000 0.462 120 Y N -2.597 117.714 120.300 0.018 0.000 2.583 120 Y HA 0.625 5.177 4.550 0.002 0.000 0.330 120 Y C -1.601 174.316 175.900 0.028 0.000 1.185 120 Y CA -1.579 56.546 58.100 0.041 0.000 1.107 120 Y CB 0.468 38.960 38.460 0.053 0.000 1.344 120 Y HN -0.119 nan 8.280 nan 0.000 0.463 121 A N 3.089 126.135 122.820 0.376 0.000 2.465 121 A HA 0.742 5.064 4.320 0.003 0.000 0.292 121 A C -1.703 176.090 177.584 0.347 0.000 1.041 121 A CA -0.846 51.356 52.037 0.275 0.000 0.718 121 A CB 1.723 20.813 19.000 0.150 0.000 1.266 121 A HN 0.794 nan 8.150 nan 0.000 0.403 122 K N 2.763 123.400 120.400 0.394 0.000 2.471 122 K HA 0.563 4.885 4.320 0.003 0.000 0.252 122 K C -0.777 176.158 176.600 0.557 0.000 0.938 122 K CA -0.552 55.984 56.287 0.415 0.000 0.796 122 K CB 1.636 34.330 32.500 0.322 0.000 1.161 122 K HN 0.857 nan 8.250 nan 0.000 0.425 123 M N 4.905 124.816 119.600 0.518 0.000 2.188 123 M HA 0.120 4.602 4.480 0.003 0.000 0.354 123 M C -0.015 176.552 176.300 0.446 0.000 1.342 123 M CA 0.295 55.809 55.300 0.357 0.000 1.117 123 M CB 0.491 33.254 32.600 0.272 0.000 1.670 123 M HN 0.823 nan 8.290 nan 0.000 0.466 124 H N 1.614 120.838 119.070 0.258 0.000 2.729 124 H HA 0.227 4.784 4.556 0.003 0.000 0.263 124 H C -0.504 175.098 175.328 0.457 0.000 0.961 124 H CA -0.001 56.260 56.048 0.354 0.000 1.217 124 H CB 0.944 30.938 29.762 0.387 0.000 1.447 124 H HN 0.624 nan 8.280 nan 0.000 0.496 125 D N -0.614 120.141 120.400 0.591 0.000 2.694 125 D HA 0.178 4.820 4.640 0.003 0.000 0.260 125 D C -1.570 175.182 176.300 0.753 0.000 1.250 125 D CA -0.560 53.847 54.000 0.678 0.000 0.763 125 D CB 1.789 42.977 40.800 0.647 0.000 1.311 125 D HN 0.013 nan 8.370 nan 0.000 0.420 126 F N 0.002 120.273 119.950 0.535 0.000 2.631 126 F HA 0.675 5.204 4.527 0.003 0.000 0.308 126 F C -2.026 173.835 175.800 0.102 0.000 1.097 126 F CA -1.139 57.040 58.000 0.299 0.000 0.952 126 F CB 1.201 40.395 39.000 0.324 0.000 1.307 126 F HN 0.208 nan 8.300 nan 0.000 0.450 127 Y N 3.286 123.474 120.300 -0.187 0.000 2.341 127 Y HA 0.686 5.238 4.550 0.003 0.000 0.338 127 Y C -1.283 174.583 175.900 -0.055 0.000 0.965 127 Y CA -1.480 56.445 58.100 -0.292 0.000 1.108 127 Y CB 1.888 39.974 38.460 -0.623 0.000 1.180 127 Y HN 0.749 nan 8.280 nan 0.000 0.458 128 V N 6.534 125.914 119.914 -0.891 0.000 2.384 128 V HA 0.663 4.785 4.120 0.003 0.000 0.287 128 V C -2.658 172.894 176.094 -0.905 0.000 1.020 128 V CA -2.284 59.678 62.300 -0.563 0.000 0.850 128 V CB 0.905 32.536 31.823 -0.320 0.000 0.987 128 V HN 0.701 nan 8.190 nan 0.000 0.436 129 P HA 0.235 nan 4.420 nan 0.000 0.273 129 P C 0.244 177.466 177.300 -0.131 0.000 1.250 129 P CA -0.049 62.932 63.100 -0.199 0.000 0.793 129 P CB 1.315 33.068 31.700 0.088 0.000 1.011 130 E N 0.923 121.097 120.200 -0.044 0.000 2.058 130 E HA -0.185 4.167 4.350 0.003 0.000 0.194 130 E C 2.191 178.795 176.600 0.007 0.000 0.997 130 E CA 2.274 58.657 56.400 -0.028 0.000 0.801 130 E CB -1.506 28.199 29.700 0.009 0.000 0.746 130 E HN 0.526 nan 8.360 nan 0.000 0.450 131 A N 0.080 122.926 122.820 0.043 0.000 1.940 131 A HA -0.222 4.099 4.320 0.003 0.000 0.219 131 A C 2.158 179.806 177.584 0.107 0.000 1.176 131 A CA 1.646 53.721 52.037 0.063 0.000 0.631 131 A CB -0.833 18.206 19.000 0.065 0.000 0.814 131 A HN 0.448 nan 8.150 nan 0.000 0.446 132 Y N -0.712 119.569 120.300 -0.031 0.000 2.269 132 Y HA -0.068 4.484 4.550 0.003 0.000 0.294 132 Y C 2.660 178.595 175.900 0.059 0.000 1.120 132 Y CA 1.226 59.314 58.100 -0.020 0.000 1.159 132 Y CB -0.096 38.337 38.460 -0.045 0.000 1.024 132 Y HN 0.212 nan 8.280 nan 0.000 0.532 133 R N 1.116 121.583 120.500 -0.054 0.000 2.091 133 R HA -0.194 4.148 4.340 0.003 0.000 0.238 133 R C 2.074 178.381 176.300 0.011 0.000 1.136 133 R CA 1.461 57.508 56.100 -0.087 0.000 0.959 133 R CB -0.740 29.433 30.300 -0.210 0.000 0.856 133 R HN 0.453 nan 8.270 nan 0.000 0.437 134 A N 0.666 123.480 122.820 -0.010 0.000 2.178 134 A HA -0.069 4.253 4.320 0.003 0.000 0.218 134 A C 2.040 179.608 177.584 -0.027 0.000 1.157 134 A CA 0.890 52.926 52.037 -0.002 0.000 0.689 134 A CB -0.263 18.738 19.000 0.002 0.000 0.787 134 A HN 0.352 nan 8.150 nan 0.000 0.465 135 L N -1.825 119.339 121.223 -0.097 0.000 2.592 135 L HA 0.243 4.585 4.340 0.003 0.000 0.227 135 L C -0.106 176.560 176.870 -0.339 0.000 1.127 135 L CA -0.434 54.283 54.840 -0.204 0.000 0.884 135 L CB -0.108 41.815 42.059 -0.227 0.000 1.065 135 L HN 0.222 nan 8.230 nan 0.000 0.457 136 F N 0.095 119.928 119.950 -0.195 0.000 2.371 136 F HA 0.120 4.649 4.527 0.003 0.000 0.329 136 F C 1.519 177.262 175.800 -0.095 0.000 1.107 136 F CA -0.335 57.563 58.000 -0.170 0.000 1.137 136 F CB 0.640 39.514 39.000 -0.210 0.000 1.214 136 F HN -0.146 nan 8.300 nan 0.000 0.536 137 D N 1.149 121.627 120.400 0.130 0.000 2.087 137 D HA 0.059 4.701 4.640 0.003 0.000 0.192 137 D C 1.229 177.562 176.300 0.055 0.000 0.993 137 D CA 1.861 55.896 54.000 0.058 0.000 0.828 137 D CB -0.557 40.271 40.800 0.046 0.000 0.968 137 D HN 0.741 nan 8.370 nan 0.000 0.448 138 G N 0.464 109.301 108.800 0.063 0.000 2.846 138 G HA2 -0.176 3.786 3.960 0.003 0.000 0.660 138 G HA3 -0.176 3.786 3.960 0.003 0.000 0.660 138 G C -2.694 172.186 174.900 -0.033 0.000 1.464 138 G CA -0.652 44.456 45.100 0.014 0.000 0.891 138 G HN 0.082 nan 8.290 nan 0.000 0.552 139 P HA 0.368 nan 4.420 nan 0.000 0.271 139 P C 0.581 177.833 177.300 -0.081 0.000 1.218 139 P CA 0.288 63.320 63.100 -0.113 0.000 0.780 139 P CB 1.653 33.243 31.700 -0.183 0.000 0.901 140 S N 1.371 117.027 115.700 -0.072 0.000 2.441 140 S HA 0.144 4.615 4.470 0.003 0.000 0.224 140 S C 0.571 175.144 174.600 -0.044 0.000 1.043 140 S CA 0.398 58.572 58.200 -0.043 0.000 0.948 140 S CB 0.082 63.266 63.200 -0.027 0.000 0.810 140 S HN 0.276 nan 8.310 nan 0.000 0.504 141 V N 1.830 121.701 119.914 -0.072 0.000 3.147 141 V HA 0.539 4.661 4.120 0.003 0.000 0.306 141 V C -1.337 174.680 176.094 -0.128 0.000 1.209 141 V CA -0.680 61.585 62.300 -0.059 0.000 1.023 141 V CB 2.495 34.316 31.823 -0.003 0.000 1.059 141 V HN 0.717 nan 8.190 nan 0.000 0.435 142 N N 1.436 120.089 118.700 -0.080 0.000 3.479 142 N HA 0.356 5.098 4.740 0.003 0.000 0.336 142 N C 0.724 176.259 175.510 0.042 0.000 1.623 142 N CA -0.366 52.626 53.050 -0.096 0.000 0.759 142 N CB 0.555 38.933 38.487 -0.181 0.000 2.016 142 N HN 0.525 nan 8.380 nan 0.000 0.637 143 I N 0.288 120.781 120.570 -0.127 0.000 2.399 143 I HA -0.297 3.875 4.170 0.003 0.000 0.254 143 I C 1.793 177.399 176.117 -0.851 0.000 1.146 143 I CA 1.969 62.923 61.300 -0.576 0.000 1.412 143 I CB -0.169 37.276 38.000 -0.924 0.000 1.076 143 I HN 0.688 nan 8.210 nan 0.000 0.432 144 S N 0.757 116.091 115.700 -0.609 0.000 2.442 144 S HA -0.114 4.358 4.470 0.003 0.000 0.236 144 S C 2.069 176.646 174.600 -0.037 0.000 1.007 144 S CA 0.873 58.949 58.200 -0.207 0.000 0.965 144 S CB -0.389 62.835 63.200 0.039 0.000 0.773 144 S HN 0.530 nan 8.310 nan 0.000 0.504 145 A N 1.713 124.492 122.820 -0.067 0.000 1.929 145 A HA 0.260 4.581 4.320 0.003 0.000 0.216 145 A C 2.292 179.855 177.584 -0.034 0.000 1.176 145 A CA 1.063 53.101 52.037 0.001 0.000 0.628 145 A CB -0.589 18.446 19.000 0.058 0.000 0.816 145 A HN 0.563 nan 8.150 nan 0.000 0.444 146 L N -2.008 119.134 121.223 -0.135 0.000 2.044 146 L HA -0.164 4.177 4.340 0.003 0.000 0.205 146 L C 2.718 179.577 176.870 -0.018 0.000 1.075 146 L CA 0.956 55.697 54.840 -0.165 0.000 0.747 146 L CB -0.742 41.108 42.059 -0.349 0.000 0.903 146 L HN 0.511 nan 8.230 nan 0.000 0.435 147 W N 1.281 122.528 121.300 -0.089 0.000 2.317 147 W HA -0.256 4.405 4.660 0.003 0.000 0.318 147 W C 2.683 179.167 176.519 -0.058 0.000 1.227 147 W CA 1.470 58.770 57.345 -0.075 0.000 1.269 147 W CB -1.027 28.399 29.460 -0.056 0.000 1.155 147 W HN 0.196 nan 8.180 nan 0.000 0.484 148 K N 0.330 120.847 120.400 0.195 0.000 2.020 148 K HA -0.218 4.104 4.320 0.003 0.000 0.212 148 K C 1.911 178.530 176.600 0.032 0.000 1.050 148 K CA 2.507 58.851 56.287 0.095 0.000 0.929 148 K CB -0.670 31.877 32.500 0.079 0.000 0.714 148 K HN -0.096 nan 8.250 nan 0.000 0.443 149 V N 1.418 121.321 119.914 -0.019 0.000 2.287 149 V HA -0.237 3.885 4.120 0.003 0.000 0.248 149 V C 2.204 178.220 176.094 -0.130 0.000 1.053 149 V CA 1.856 64.075 62.300 -0.135 0.000 1.027 149 V CB -0.391 31.272 31.823 -0.267 0.000 0.646 149 V HN 0.358 nan 8.190 nan 0.000 0.447 150 L N 0.339 121.528 121.223 -0.057 0.000 2.549 150 L HA 0.132 4.473 4.340 0.003 0.000 0.229 150 L C 1.679 178.552 176.870 0.006 0.000 1.158 150 L CA 0.906 55.732 54.840 -0.024 0.000 0.842 150 L CB -0.841 41.235 42.059 0.029 0.000 0.952 150 L HN 0.594 nan 8.230 nan 0.000 0.452 151 G N 0.587 109.396 108.800 0.014 0.000 2.160 151 G HA2 -0.250 3.712 3.960 0.003 0.000 0.244 151 G HA3 -0.250 3.712 3.960 0.003 0.000 0.244 151 G C 0.233 175.145 174.900 0.020 0.000 1.022 151 G CA -0.208 44.903 45.100 0.018 0.000 0.741 151 G HN 0.342 nan 8.290 nan 0.000 0.508 152 R N 0.212 120.729 120.500 0.028 0.000 2.596 152 R HA 0.508 4.850 4.340 0.003 0.000 0.267 152 R C -2.239 174.024 176.300 -0.062 0.000 1.026 152 R CA -1.720 54.359 56.100 -0.035 0.000 1.087 152 R CB 0.939 31.180 30.300 -0.098 0.000 1.132 152 R HN 0.151 nan 8.270 nan 0.000 0.531 153 P HA 0.037 nan 4.420 nan 0.000 0.269 153 P C -0.454 176.764 177.300 -0.137 0.000 1.209 153 P CA 0.088 63.112 63.100 -0.125 0.000 0.776 153 P CB 0.577 32.188 31.700 -0.149 0.000 0.876 154 E N 0.126 120.344 120.200 0.031 0.000 2.511 154 E HA 0.059 4.411 4.350 0.003 0.000 0.196 154 E C -0.116 176.647 176.600 0.272 0.000 1.066 154 E CA 0.317 56.861 56.400 0.239 0.000 0.871 154 E CB 0.203 30.014 29.700 0.184 0.000 0.863 154 E HN 0.198 nan 8.360 nan 0.000 0.520 155 V N 2.022 121.943 119.914 0.012 0.000 2.407 155 V HA 0.055 4.177 4.120 0.003 0.000 0.291 155 V C -0.449 175.485 176.094 -0.266 0.000 1.018 155 V CA -0.719 61.578 62.300 -0.005 0.000 0.842 155 V CB 1.606 33.436 31.823 0.011 0.000 0.996 155 V HN 0.136 nan 8.190 nan 0.000 0.426 156 D N 3.799 124.007 120.400 -0.320 0.000 2.723 156 D HA -0.168 4.473 4.640 0.003 0.000 0.236 156 D C 1.581 177.406 176.300 -0.791 0.000 1.138 156 D CA 1.192 54.956 54.000 -0.394 0.000 0.676 156 D CB -0.724 39.995 40.800 -0.134 0.000 1.069 156 D HN 0.887 nan 8.370 nan 0.000 0.430 157 G N -0.149 107.451 108.800 -1.999 0.000 2.498 157 G HA2 0.194 4.156 3.960 0.003 0.000 0.219 157 G HA3 0.194 4.156 3.960 0.003 0.000 0.219 157 G C 1.178 175.469 174.900 -1.016 0.000 1.119 157 G CA 1.186 45.111 45.100 -1.959 0.000 0.766 157 G HN 0.979 nan 8.290 nan 0.000 0.552 158 G N -0.734 107.736 108.800 -0.549 0.000 2.584 158 G HA2 -0.072 3.890 3.960 0.003 0.000 0.229 158 G HA3 -0.072 3.890 3.960 0.003 0.000 0.229 158 G C -0.147 174.497 174.900 -0.428 0.000 1.320 158 G CA -0.195 44.727 45.100 -0.297 0.000 0.891 158 G HN 1.020 nan 8.290 nan 0.000 0.573 159 L N -0.028 120.488 121.223 -1.179 0.000 2.455 159 L HA 0.566 4.908 4.340 0.003 0.000 0.272 159 L C 0.500 177.053 176.870 -0.529 0.000 1.174 159 L CA -0.071 54.317 54.840 -0.754 0.000 0.869 159 L CB 1.074 42.723 42.059 -0.683 0.000 1.130 159 L HN 0.697 nan 8.230 nan 0.000 0.474 160 V N 6.442 126.200 119.914 -0.260 0.000 2.347 160 V HA 0.311 4.433 4.120 0.003 0.000 0.280 160 V C -0.210 175.807 176.094 -0.128 0.000 1.021 160 V CA -0.662 61.524 62.300 -0.191 0.000 0.847 160 V CB 1.570 33.244 31.823 -0.249 0.000 0.990 160 V HN 0.525 nan 8.190 nan 0.000 0.444 161 V N 5.454 125.364 119.914 -0.008 0.000 2.348 161 V HA 0.782 4.904 4.120 0.003 0.000 0.270 161 V C 0.766 177.040 176.094 0.301 0.000 1.037 161 V CA 0.405 62.770 62.300 0.107 0.000 0.872 161 V CB 0.947 32.836 31.823 0.110 0.000 1.002 161 V HN 0.988 nan 8.190 nan 0.000 0.464 162 G N 3.207 112.192 108.800 0.308 0.000 3.086 162 G HA2 0.775 4.737 3.960 0.003 0.000 0.282 162 G HA3 0.775 4.737 3.960 0.003 0.000 0.282 162 G C -0.816 174.214 174.900 0.217 0.000 1.343 162 G CA -0.286 45.113 45.100 0.498 0.000 0.895 162 G HN 0.622 nan 8.290 nan 0.000 0.557 163 T N -1.488 113.016 114.554 -0.083 0.000 2.665 163 T HA 0.575 4.926 4.350 0.003 0.000 0.303 163 T C -1.639 172.943 174.700 -0.197 0.000 1.334 163 T CA -0.471 61.468 62.100 -0.268 0.000 1.011 163 T CB 1.254 69.639 68.868 -0.804 0.000 1.573 163 T HN 0.455 nan 8.240 nan 0.000 0.492 164 I N 2.337 122.798 120.570 -0.182 0.000 2.433 164 I HA 0.463 4.634 4.170 0.003 0.000 0.292 164 I C -0.051 175.965 176.117 -0.168 0.000 1.001 164 I CA -1.067 60.142 61.300 -0.151 0.000 1.119 164 I CB 1.614 39.538 38.000 -0.127 0.000 1.289 164 I HN 0.456 nan 8.210 nan 0.000 0.438 165 I N 5.836 126.350 120.570 -0.093 0.000 2.588 165 I HA 0.203 4.374 4.170 0.003 0.000 0.283 165 I C 0.302 176.390 176.117 -0.048 0.000 1.119 165 I CA -0.012 61.251 61.300 -0.061 0.000 1.419 165 I CB 0.216 38.262 38.000 0.075 0.000 1.394 165 I HN 0.504 nan 8.210 nan 0.000 0.562 166 K N 6.388 126.714 120.400 -0.124 0.000 2.350 166 K HA 0.598 4.920 4.320 0.003 0.000 0.241 166 K C -2.264 174.296 176.600 -0.066 0.000 0.994 166 K CA -1.671 54.543 56.287 -0.121 0.000 0.839 166 K CB 1.152 33.513 32.500 -0.232 0.000 1.244 166 K HN 0.316 nan 8.250 nan 0.000 0.443 167 P HA 0.088 nan 4.420 nan 0.000 0.271 167 P C 0.594 177.885 177.300 -0.016 0.000 1.233 167 P CA -0.233 62.840 63.100 -0.046 0.000 0.789 167 P CB 0.863 32.539 31.700 -0.039 0.000 0.951 168 K N 0.177 120.560 120.400 -0.027 0.000 2.034 168 K HA -0.122 4.199 4.320 0.003 0.000 0.214 168 K C 0.307 176.917 176.600 0.016 0.000 1.051 168 K CA 1.428 57.706 56.287 -0.014 0.000 0.931 168 K CB -0.171 32.319 32.500 -0.017 0.000 0.715 168 K HN 0.402 nan 8.250 nan 0.000 0.446 169 L N -3.188 118.050 121.223 0.026 0.000 2.469 169 L HA 0.403 4.745 4.340 0.003 0.000 0.256 169 L C 0.286 177.156 176.870 0.000 0.000 1.006 169 L CA -0.227 54.660 54.840 0.079 0.000 0.832 169 L CB 2.478 44.622 42.059 0.141 0.000 1.421 169 L HN 0.421 nan 8.230 nan 0.000 0.410 170 G N 0.764 109.548 108.800 -0.027 0.000 3.006 170 G HA2 -0.118 3.844 3.960 0.003 0.000 0.195 170 G HA3 -0.118 3.844 3.960 0.003 0.000 0.195 170 G C -0.201 174.589 174.900 -0.182 0.000 1.034 170 G CA -0.663 44.239 45.100 -0.330 0.000 0.807 170 G HN 0.279 nan 8.290 nan 0.000 0.469 171 L N 3.059 124.303 121.223 0.036 0.000 2.416 171 L HA 0.395 4.736 4.340 0.003 0.000 0.272 171 L C 1.069 178.048 176.870 0.182 0.000 1.161 171 L CA -0.724 54.184 54.840 0.114 0.000 0.845 171 L CB 0.499 42.687 42.059 0.215 0.000 1.119 171 L HN 0.185 nan 8.230 nan 0.000 0.464 172 R N 3.647 124.236 120.500 0.147 0.000 2.726 172 R HA 0.138 4.480 4.340 0.003 0.000 0.272 172 R C -1.529 174.874 176.300 0.172 0.000 1.097 172 R CA -1.725 54.471 56.100 0.160 0.000 1.198 172 R CB -0.212 30.151 30.300 0.105 0.000 1.114 172 R HN 0.341 nan 8.270 nan 0.000 0.550 173 P HA -0.199 nan 4.420 nan 0.000 0.213 173 P C 1.183 178.581 177.300 0.163 0.000 1.170 173 P CA 1.377 64.561 63.100 0.141 0.000 0.902 173 P CB 0.117 31.865 31.700 0.081 0.000 0.789 174 K N -0.886 119.575 120.400 0.103 0.000 1.985 174 K HA -0.106 4.215 4.320 0.003 0.000 0.210 174 K C -0.518 176.124 176.600 0.070 0.000 1.047 174 K CA 2.166 58.494 56.287 0.069 0.000 0.932 174 K CB -1.963 30.561 32.500 0.040 0.000 0.716 174 K HN 0.077 nan 8.250 nan 0.000 0.439 175 P HA -0.170 nan 4.420 nan 0.000 0.216 175 P C 1.316 178.658 177.300 0.069 0.000 1.150 175 P CA 1.181 64.320 63.100 0.066 0.000 0.843 175 P CB -0.145 31.599 31.700 0.073 0.000 0.787 176 F N 0.588 120.548 119.950 0.017 0.000 2.084 176 F HA -0.137 4.391 4.527 0.003 0.000 0.296 176 F C 2.253 178.047 175.800 -0.011 0.000 1.111 176 F CA 1.693 59.699 58.000 0.010 0.000 1.224 176 F CB -0.759 38.256 39.000 0.026 0.000 0.991 176 F HN -0.139 nan 8.300 nan 0.000 0.471 177 A N 0.024 122.804 122.820 -0.067 0.000 1.940 177 A HA -0.180 4.141 4.320 0.003 0.000 0.219 177 A C 2.080 179.594 177.584 -0.117 0.000 1.176 177 A CA 1.863 53.831 52.037 -0.115 0.000 0.631 177 A CB -0.681 18.333 19.000 0.024 0.000 0.814 177 A HN 0.476 nan 8.150 nan 0.000 0.446 178 E N -0.156 120.003 120.200 -0.068 0.000 2.072 178 E HA -0.025 4.327 4.350 0.003 0.000 0.190 178 E C 2.379 178.969 176.600 -0.016 0.000 0.982 178 E CA 1.136 57.532 56.400 -0.006 0.000 0.803 178 E CB -0.756 28.939 29.700 -0.007 0.000 0.755 178 E HN 0.549 nan 8.360 nan 0.000 0.453 179 A N 0.940 123.691 122.820 -0.116 0.000 1.908 179 A HA -0.227 4.094 4.320 0.003 0.000 0.218 179 A C 2.637 180.092 177.584 -0.214 0.000 1.181 179 A CA 1.595 53.556 52.037 -0.128 0.000 0.627 179 A CB -1.048 17.847 19.000 -0.175 0.000 0.818 179 A HN 0.342 nan 8.150 nan 0.000 0.445 180 C N -1.566 117.477 119.300 -0.429 0.000 2.413 180 C HA -0.134 4.327 4.460 0.003 0.000 0.277 180 C C 2.685 177.475 174.990 -0.332 0.000 1.228 180 C CA 1.159 59.805 59.018 -0.620 0.000 1.731 180 C CB -1.417 25.851 27.740 -0.787 0.000 2.042 180 C HN 0.787 nan 8.230 nan 0.000 0.468 181 H N 1.317 120.333 119.070 -0.090 0.000 2.289 181 H HA -0.176 4.381 4.556 0.003 0.000 0.296 181 H C 2.258 177.656 175.328 0.117 0.000 1.091 181 H CA 2.406 58.541 56.048 0.144 0.000 1.274 181 H CB -0.489 29.331 29.762 0.098 0.000 1.364 181 H HN 0.409 nan 8.280 nan 0.000 0.490 182 A N 0.830 123.695 122.820 0.074 0.000 1.873 182 A HA -0.228 4.094 4.320 0.003 0.000 0.218 182 A C 2.508 180.091 177.584 -0.003 0.000 1.193 182 A CA 1.731 53.797 52.037 0.048 0.000 0.629 182 A CB -1.470 17.590 19.000 0.100 0.000 0.826 182 A HN 0.525 nan 8.150 nan 0.000 0.447 183 F N -0.939 118.930 119.950 -0.133 0.000 2.171 183 F HA -0.148 4.381 4.527 0.003 0.000 0.300 183 F C 1.949 177.728 175.800 -0.036 0.000 1.090 183 F CA 1.274 59.194 58.000 -0.134 0.000 1.293 183 F CB -0.242 38.642 39.000 -0.194 0.000 1.013 183 F HN 0.389 nan 8.300 nan 0.000 0.486 184 W N 0.722 121.987 121.300 -0.059 0.000 2.468 184 W HA -0.097 4.565 4.660 0.003 0.000 0.262 184 W C 1.971 178.351 176.519 -0.232 0.000 1.241 184 W CA 0.683 57.955 57.345 -0.121 0.000 1.232 184 W CB -1.087 28.355 29.460 -0.029 0.000 1.124 184 W HN 0.145 nan 8.180 nan 0.000 0.597 185 L N -1.045 120.126 121.223 -0.087 0.000 2.217 185 L HA -0.011 4.330 4.340 0.003 0.000 0.211 185 L C 2.360 179.142 176.870 -0.146 0.000 1.107 185 L CA 1.470 56.236 54.840 -0.124 0.000 0.783 185 L CB -0.940 41.039 42.059 -0.134 0.000 0.919 185 L HN -0.029 nan 8.230 nan 0.000 0.442 186 G N -1.224 107.416 108.800 -0.267 0.000 2.747 186 G HA2 0.269 4.231 3.960 0.003 0.000 0.202 186 G HA3 0.269 4.231 3.960 0.003 0.000 0.202 186 G C 0.587 175.258 174.900 -0.381 0.000 1.090 186 G CA 0.552 45.462 45.100 -0.317 0.000 0.779 186 G HN 0.366 nan 8.290 nan 0.000 0.535 187 G N -0.355 108.060 108.800 -0.643 0.000 2.667 187 G HA2 0.468 4.430 3.960 0.003 0.000 0.310 187 G HA3 0.468 4.430 3.960 0.003 0.000 0.310 187 G C -0.206 174.737 174.900 0.071 0.000 1.259 187 G CA -0.178 44.676 45.100 -0.409 0.000 1.019 187 G HN -0.055 nan 8.290 nan 0.000 0.496 188 D N -1.276 119.285 120.400 0.268 0.000 2.323 188 D HA 0.084 4.725 4.640 0.003 0.000 0.218 188 D C -0.268 176.383 176.300 0.586 0.000 0.973 188 D CA 0.689 54.885 54.000 0.326 0.000 0.890 188 D CB 0.713 41.631 40.800 0.197 0.000 1.011 188 D HN 0.148 nan 8.370 nan 0.000 0.499 189 F N 1.022 121.253 119.950 0.468 0.000 2.556 189 F HA 0.513 5.042 4.527 0.003 0.000 0.314 189 F C -1.509 174.506 175.800 0.359 0.000 1.106 189 F CA -0.934 57.319 58.000 0.423 0.000 0.911 189 F CB 1.657 40.745 39.000 0.147 0.000 1.190 189 F HN -0.331 nan 8.300 nan 0.000 0.448 190 I N 5.595 126.083 120.570 -0.136 0.000 2.582 190 I HA 0.379 4.551 4.170 0.003 0.000 0.292 190 I C -1.315 174.435 176.117 -0.612 0.000 1.066 190 I CA -0.930 60.214 61.300 -0.260 0.000 1.053 190 I CB 2.434 40.294 38.000 -0.233 0.000 1.241 190 I HN 0.605 nan 8.210 nan 0.000 0.421 191 K N 3.843 123.994 120.400 -0.416 0.000 2.259 191 K HA 0.516 4.837 4.320 0.003 0.000 0.249 191 K C -0.858 175.558 176.600 -0.306 0.000 0.942 191 K CA -0.828 55.171 56.287 -0.480 0.000 0.816 191 K CB 1.704 34.094 32.500 -0.184 0.000 1.155 191 K HN 0.415 nan 8.250 nan 0.000 0.428 192 N N 1.105 119.586 118.700 -0.365 0.000 2.416 192 N HA -0.051 4.690 4.740 0.003 0.000 0.246 192 N C -0.688 174.727 175.510 -0.157 0.000 1.260 192 N CA 0.020 52.998 53.050 -0.118 0.000 0.897 192 N CB 0.494 38.891 38.487 -0.150 0.000 1.110 192 N HN 0.550 nan 8.380 nan 0.000 0.439 193 D N 0.809 121.150 120.400 -0.098 0.000 2.362 193 D HA -0.023 4.618 4.640 0.003 0.000 0.242 193 D C 0.767 176.975 176.300 -0.154 0.000 1.132 193 D CA -0.170 53.751 54.000 -0.132 0.000 0.907 193 D CB 0.819 41.573 40.800 -0.077 0.000 1.195 193 D HN 0.509 nan 8.370 nan 0.000 0.429 194 E N 2.218 122.305 120.200 -0.188 0.000 2.108 194 E HA -0.210 4.142 4.350 0.003 0.000 0.203 194 E C -1.148 175.416 176.600 -0.059 0.000 1.022 194 E CA 1.522 57.842 56.400 -0.134 0.000 0.823 194 E CB -1.532 28.147 29.700 -0.036 0.000 0.744 194 E HN 0.428 nan 8.360 nan 0.000 0.456 195 P HA -0.015 nan 4.420 nan 0.000 0.235 195 P C -0.363 176.910 177.300 -0.045 0.000 1.177 195 P CA 0.440 63.527 63.100 -0.023 0.000 0.785 195 P CB 0.160 31.862 31.700 0.002 0.000 0.885 196 Q N 0.236 119.996 119.800 -0.067 0.000 2.274 196 Q HA 0.397 4.739 4.340 0.003 0.000 0.280 196 Q C 0.915 176.849 176.000 -0.111 0.000 1.047 196 Q CA 0.545 56.286 55.803 -0.103 0.000 0.907 196 Q CB 0.351 28.998 28.738 -0.152 0.000 1.171 196 Q HN 0.189 nan 8.270 nan 0.000 0.381 197 G N 1.943 110.667 108.800 -0.127 0.000 3.535 197 G HA2 -0.029 3.933 3.960 0.003 0.000 0.169 197 G HA3 -0.029 3.933 3.960 0.003 0.000 0.169 197 G C -0.556 174.259 174.900 -0.141 0.000 1.241 197 G CA -0.378 44.658 45.100 -0.107 0.000 1.334 197 G HN 0.523 nan 8.290 nan 0.000 0.717 198 N N 1.100 119.712 118.700 -0.146 0.000 2.671 198 N HA 0.338 5.080 4.740 0.003 0.000 0.303 198 N C -0.206 175.159 175.510 -0.243 0.000 1.351 198 N CA -0.249 52.697 53.050 -0.173 0.000 0.991 198 N CB 0.238 38.648 38.487 -0.128 0.000 1.307 198 N HN 0.205 nan 8.380 nan 0.000 0.512 199 Q N 0.467 120.045 119.800 -0.370 0.000 2.395 199 Q HA 0.107 4.448 4.340 0.003 0.000 0.271 199 Q C -1.318 174.319 176.000 -0.605 0.000 1.026 199 Q CA -1.199 54.244 55.803 -0.600 0.000 0.900 199 Q CB 0.387 28.507 28.738 -1.030 0.000 1.266 199 Q HN 0.286 nan 8.270 nan 0.000 0.430 200 P HA -0.173 nan 4.420 nan 0.000 0.220 200 P C 0.475 177.665 177.300 -0.183 0.000 1.148 200 P CA 1.316 64.268 63.100 -0.246 0.000 0.803 200 P CB -0.039 31.596 31.700 -0.109 0.000 0.782 201 F N -1.772 118.162 119.950 -0.026 0.000 2.797 201 F HA 0.614 5.143 4.527 0.003 0.000 0.302 201 F C 0.781 176.566 175.800 -0.025 0.000 1.130 201 F CA -0.234 57.753 58.000 -0.021 0.000 1.387 201 F CB -0.161 38.829 39.000 -0.017 0.000 1.107 201 F HN -0.151 nan 8.300 nan 0.000 0.577 202 A N 0.992 123.706 122.820 -0.176 0.000 3.399 202 A HA 0.436 4.758 4.320 0.003 0.000 0.262 202 A C -2.913 174.562 177.584 -0.181 0.000 1.145 202 A CA -1.163 50.827 52.037 -0.078 0.000 0.916 202 A CB -0.423 18.590 19.000 0.022 0.000 1.360 202 A HN -0.040 nan 8.150 nan 0.000 0.628 203 P HA 0.019 nan 4.420 nan 0.000 0.262 203 P C 1.327 178.560 177.300 -0.111 0.000 1.182 203 P CA 0.008 63.027 63.100 -0.135 0.000 0.761 203 P CB 0.728 32.366 31.700 -0.102 0.000 0.795 204 L N 4.334 125.483 121.223 -0.124 0.000 2.021 204 L HA -0.271 4.071 4.340 0.003 0.000 0.215 204 L C 2.376 179.213 176.870 -0.056 0.000 1.074 204 L CA 1.764 56.555 54.840 -0.082 0.000 0.760 204 L CB -0.122 41.889 42.059 -0.080 0.000 0.889 204 L HN 0.316 nan 8.230 nan 0.000 0.433 205 R N -0.424 119.972 120.500 -0.173 0.000 2.096 205 R HA -0.155 4.187 4.340 0.003 0.000 0.235 205 R C 1.876 178.206 176.300 0.051 0.000 1.127 205 R CA 1.661 57.620 56.100 -0.235 0.000 0.968 205 R CB -0.384 29.651 30.300 -0.441 0.000 0.861 205 R HN 0.488 nan 8.270 nan 0.000 0.440 206 D N -0.452 119.950 120.400 0.003 0.000 2.091 206 D HA -0.075 4.567 4.640 0.003 0.000 0.199 206 D C 1.872 178.202 176.300 0.050 0.000 0.980 206 D CA 1.403 55.420 54.000 0.029 0.000 0.831 206 D CB -0.472 40.331 40.800 0.005 0.000 0.987 206 D HN 0.081 nan 8.370 nan 0.000 0.460 207 T N 1.874 116.452 114.554 0.040 0.000 2.607 207 T HA -0.139 4.213 4.350 0.003 0.000 0.267 207 T C 1.990 176.745 174.700 0.091 0.000 1.049 207 T CA 0.750 62.886 62.100 0.060 0.000 1.162 207 T CB -0.202 68.642 68.868 -0.039 0.000 0.863 207 T HN 0.063 nan 8.240 nan 0.000 0.424 208 I N 1.733 122.374 120.570 0.118 0.000 2.208 208 I HA -0.171 4.001 4.170 0.003 0.000 0.245 208 I C 2.919 178.995 176.117 -0.068 0.000 1.097 208 I CA 1.285 62.654 61.300 0.115 0.000 1.363 208 I CB -1.676 36.512 38.000 0.314 0.000 1.051 208 I HN 0.212 nan 8.210 nan 0.000 0.413 209 A N 0.954 123.775 122.820 0.001 0.000 1.877 209 A HA -0.154 4.168 4.320 0.003 0.000 0.216 209 A C 2.403 179.916 177.584 -0.118 0.000 1.186 209 A CA 1.297 53.283 52.037 -0.085 0.000 0.620 209 A CB -0.791 18.213 19.000 0.007 0.000 0.822 209 A HN 0.404 nan 8.150 nan 0.000 0.443 210 L N -0.582 120.613 121.223 -0.047 0.000 2.093 210 L HA -0.126 4.215 4.340 0.003 0.000 0.208 210 L C 2.474 179.312 176.870 -0.053 0.000 1.085 210 L CA 0.896 55.719 54.840 -0.029 0.000 0.755 210 L CB -0.556 41.519 42.059 0.028 0.000 0.904 210 L HN 0.239 nan 8.230 nan 0.000 0.435 211 V N 0.169 120.038 119.914 -0.075 0.000 2.427 211 V HA -0.234 3.888 4.120 0.003 0.000 0.248 211 V C 2.745 178.721 176.094 -0.196 0.000 1.051 211 V CA 1.660 63.894 62.300 -0.109 0.000 1.048 211 V CB -0.736 30.965 31.823 -0.204 0.000 0.666 211 V HN 0.457 nan 8.190 nan 0.000 0.456 212 A N -0.317 122.168 122.820 -0.559 0.000 1.933 212 A HA -0.227 4.094 4.320 0.003 0.000 0.218 212 A C 2.008 179.400 177.584 -0.320 0.000 1.175 212 A CA 1.936 53.454 52.037 -0.865 0.000 0.628 212 A CB -0.481 17.839 19.000 -1.134 0.000 0.814 212 A HN 0.517 nan 8.150 nan 0.000 0.444 213 D N -0.150 120.130 120.400 -0.200 0.000 2.149 213 D HA 0.043 4.684 4.640 0.003 0.000 0.201 213 D C 2.201 178.500 176.300 -0.002 0.000 0.972 213 D CA 1.321 55.265 54.000 -0.093 0.000 0.835 213 D CB -0.323 40.429 40.800 -0.079 0.000 0.966 213 D HN 0.391 nan 8.370 nan 0.000 0.476 214 A N 0.685 123.547 122.820 0.070 0.000 2.015 214 A HA -0.117 4.204 4.320 0.003 0.000 0.219 214 A C 2.116 179.892 177.584 0.320 0.000 1.163 214 A CA 1.077 53.254 52.037 0.232 0.000 0.646 214 A CB -0.484 18.681 19.000 0.276 0.000 0.806 214 A HN 0.218 nan 8.150 nan 0.000 0.448 215 M N -1.000 118.698 119.600 0.163 0.000 2.160 215 M HA -0.087 4.395 4.480 0.003 0.000 0.264 215 M C 2.284 178.523 176.300 -0.102 0.000 1.073 215 M CA 1.337 56.548 55.300 -0.148 0.000 1.142 215 M CB -0.131 32.351 32.600 -0.196 0.000 1.358 215 M HN 0.371 nan 8.290 nan 0.000 0.422 216 R N -0.226 120.243 120.500 -0.053 0.000 2.073 216 R HA -0.120 4.221 4.340 0.003 0.000 0.234 216 R C 2.319 178.623 176.300 0.007 0.000 1.134 216 R CA 1.813 57.888 56.100 -0.042 0.000 0.952 216 R CB -0.336 29.934 30.300 -0.049 0.000 0.850 216 R HN 0.450 nan 8.270 nan 0.000 0.433 217 R N 0.196 120.733 120.500 0.062 0.000 2.070 217 R HA -0.073 4.268 4.340 0.003 0.000 0.233 217 R C 2.419 178.819 176.300 0.167 0.000 1.137 217 R CA 1.398 57.572 56.100 0.124 0.000 0.945 217 R CB -0.501 29.893 30.300 0.157 0.000 0.845 217 R HN 0.210 nan 8.270 nan 0.000 0.430 218 A N 1.386 124.323 122.820 0.195 0.000 1.917 218 A HA -0.255 4.067 4.320 0.003 0.000 0.219 218 A C 2.111 179.691 177.584 -0.007 0.000 1.182 218 A CA 1.509 53.578 52.037 0.053 0.000 0.633 218 A CB -0.494 18.537 19.000 0.051 0.000 0.819 218 A HN 0.379 nan 8.150 nan 0.000 0.448 219 Q N -0.834 118.944 119.800 -0.036 0.000 2.079 219 Q HA -0.164 4.178 4.340 0.003 0.000 0.200 219 Q C 1.504 177.501 176.000 -0.005 0.000 0.974 219 Q CA 1.386 57.165 55.803 -0.040 0.000 0.840 219 Q CB -0.225 28.486 28.738 -0.046 0.000 0.898 219 Q HN 0.599 nan 8.270 nan 0.000 0.430 220 D N 0.755 121.161 120.400 0.011 0.000 2.144 220 D HA -0.124 4.518 4.640 0.003 0.000 0.200 220 D C 1.428 177.743 176.300 0.025 0.000 0.978 220 D CA 1.070 55.081 54.000 0.018 0.000 0.833 220 D CB 0.014 40.827 40.800 0.020 0.000 0.961 220 D HN 0.331 nan 8.370 nan 0.000 0.470 221 E N -0.550 119.673 120.200 0.039 0.000 2.285 221 E HA -0.023 4.329 4.350 0.003 0.000 0.194 221 E C 1.488 178.101 176.600 0.022 0.000 0.997 221 E CA 0.702 57.127 56.400 0.042 0.000 0.845 221 E CB 0.227 29.974 29.700 0.079 0.000 0.782 221 E HN 0.043 nan 8.360 nan 0.000 0.491 222 T N -1.316 113.243 114.554 0.009 0.000 3.015 222 T HA 0.148 4.499 4.350 0.003 0.000 0.250 222 T C 1.150 175.851 174.700 0.002 0.000 1.057 222 T CA 0.681 62.780 62.100 -0.001 0.000 1.066 222 T CB 0.448 69.306 68.868 -0.017 0.000 0.959 222 T HN 0.370 nan 8.240 nan 0.000 0.488 223 G N 2.118 110.920 108.800 0.004 0.000 2.179 223 G HA2 -0.207 3.754 3.960 0.003 0.000 0.257 223 G HA3 -0.207 3.754 3.960 0.003 0.000 0.257 223 G C -0.204 174.698 174.900 0.003 0.000 1.010 223 G CA 0.287 45.391 45.100 0.006 0.000 0.736 223 G HN 0.542 nan 8.290 nan 0.000 0.513 224 E N -0.544 119.652 120.200 -0.007 0.000 2.312 224 E HA 0.665 5.017 4.350 0.003 0.000 0.267 224 E C 0.269 176.850 176.600 -0.033 0.000 0.894 224 E CA -0.464 55.928 56.400 -0.013 0.000 0.773 224 E CB 1.864 31.557 29.700 -0.011 0.000 1.241 224 E HN 0.567 nan 8.360 nan 0.000 0.432 225 A N 2.616 125.409 122.820 -0.045 0.000 2.388 225 A HA 0.358 4.680 4.320 0.003 0.000 0.257 225 A C -0.326 177.180 177.584 -0.130 0.000 1.095 225 A CA -0.277 51.712 52.037 -0.081 0.000 0.791 225 A CB 0.405 19.291 19.000 -0.190 0.000 1.029 225 A HN 0.301 nan 8.150 nan 0.000 0.489 226 K N 1.140 121.442 120.400 -0.164 0.000 2.267 226 K HA 0.712 5.034 4.320 0.003 0.000 0.246 226 K C -1.110 175.367 176.600 -0.204 0.000 0.954 226 K CA -0.362 55.696 56.287 -0.383 0.000 0.824 226 K CB 1.754 33.608 32.500 -1.076 0.000 1.167 226 K HN 0.628 nan 8.250 nan 0.000 0.431 227 L N 1.311 122.513 121.223 -0.035 0.000 2.354 227 L HA 0.586 4.928 4.340 0.003 0.000 0.269 227 L C -0.746 176.327 176.870 0.338 0.000 1.005 227 L CA -1.071 53.849 54.840 0.132 0.000 0.819 227 L CB 1.310 43.478 42.059 0.182 0.000 1.311 227 L HN 0.395 nan 8.230 nan 0.000 0.423 228 F N 0.772 120.719 119.950 -0.004 0.000 2.556 228 F HA 0.546 5.075 4.527 0.003 0.000 0.314 228 F C -0.241 175.415 175.800 -0.241 0.000 1.106 228 F CA -0.500 57.501 58.000 0.001 0.000 0.911 228 F CB 2.222 41.355 39.000 0.221 0.000 1.190 228 F HN 0.321 nan 8.300 nan 0.000 0.448 229 S N 4.759 119.813 115.700 -1.077 0.000 2.474 229 S HA 0.781 5.253 4.470 0.003 0.000 0.320 229 S C -0.648 173.421 174.600 -0.886 0.000 1.067 229 S CA -0.391 57.399 58.200 -0.684 0.000 1.127 229 S CB -0.056 62.920 63.200 -0.375 0.000 0.971 229 S HN 0.885 nan 8.310 nan 0.000 0.472 230 A N 4.956 127.458 122.820 -0.531 0.000 2.274 230 A HA 0.410 4.732 4.320 0.003 0.000 0.309 230 A C 0.343 177.846 177.584 -0.134 0.000 1.226 230 A CA -0.756 51.142 52.037 -0.233 0.000 0.853 230 A CB 0.182 19.254 19.000 0.120 0.000 1.146 230 A HN 0.899 nan 8.150 nan 0.000 0.518 231 N N 2.738 121.367 118.700 -0.117 0.000 2.438 231 N HA 0.137 4.878 4.740 0.003 0.000 0.267 231 N C 0.489 175.976 175.510 -0.039 0.000 1.222 231 N CA 0.030 53.025 53.050 -0.092 0.000 0.930 231 N CB 0.291 38.720 38.487 -0.098 0.000 1.083 231 N HN 0.689 nan 8.380 nan 0.000 0.476 232 I N 0.055 120.603 120.570 -0.036 0.000 4.081 232 I HA 0.211 4.383 4.170 0.003 0.000 0.333 232 I C -0.045 176.069 176.117 -0.005 0.000 1.413 232 I CA -0.513 60.780 61.300 -0.011 0.000 1.110 232 I CB 0.297 38.287 38.000 -0.016 0.000 1.082 232 I HN 0.130 nan 8.210 nan 0.000 0.402 233 T N 3.175 117.719 114.554 -0.017 0.000 2.934 233 T HA 0.497 4.849 4.350 0.003 0.000 0.306 233 T C 0.192 174.889 174.700 -0.005 0.000 1.042 233 T CA 0.535 62.628 62.100 -0.012 0.000 1.145 233 T CB 0.818 69.679 68.868 -0.011 0.000 0.982 233 T HN 0.618 nan 8.240 nan 0.000 0.544 234 A N 2.440 125.259 122.820 -0.001 0.000 2.586 234 A HA 0.594 4.916 4.320 0.003 0.000 0.290 234 A C 0.206 177.793 177.584 0.006 0.000 1.086 234 A CA -0.748 51.291 52.037 0.004 0.000 0.665 234 A CB 0.861 19.869 19.000 0.013 0.000 1.279 234 A HN 0.585 nan 8.150 nan 0.000 0.423 235 D N 0.156 120.563 120.400 0.012 0.000 2.162 235 D HA 0.047 4.689 4.640 0.003 0.000 0.205 235 D C -0.058 176.258 176.300 0.027 0.000 0.964 235 D CA 1.290 55.299 54.000 0.014 0.000 0.847 235 D CB 0.156 40.966 40.800 0.015 0.000 0.988 235 D HN 0.527 nan 8.370 nan 0.000 0.480 236 D N 0.035 120.462 120.400 0.045 0.000 2.325 236 D HA 0.075 4.717 4.640 0.003 0.000 0.251 236 D C -1.780 174.558 176.300 0.063 0.000 1.196 236 D CA -2.084 51.968 54.000 0.087 0.000 0.866 236 D CB 1.795 42.664 40.800 0.116 0.000 1.101 236 D HN -0.152 nan 8.370 nan 0.000 0.476 237 P HA -0.125 nan 4.420 nan 0.000 0.217 237 P C 1.007 178.143 177.300 -0.274 0.000 1.148 237 P CA 1.059 64.061 63.100 -0.164 0.000 0.828 237 P CB 0.012 31.523 31.700 -0.316 0.000 0.783 238 F N -0.648 119.315 119.950 0.022 0.000 2.407 238 F HA -0.078 4.450 4.527 0.003 0.000 0.299 238 F C 2.378 178.203 175.800 0.041 0.000 1.097 238 F CA 0.949 58.965 58.000 0.028 0.000 1.422 238 F CB -0.650 38.359 39.000 0.016 0.000 1.067 238 F HN -0.045 nan 8.300 nan 0.000 0.539 239 E N 1.053 121.340 120.200 0.145 0.000 2.112 239 E HA -0.094 4.257 4.350 0.003 0.000 0.190 239 E C 2.041 178.686 176.600 0.075 0.000 0.979 239 E CA 1.094 57.552 56.400 0.096 0.000 0.814 239 E CB -0.401 29.339 29.700 0.067 0.000 0.762 239 E HN 0.402 nan 8.360 nan 0.000 0.460 240 I N 0.546 121.147 120.570 0.052 0.000 2.127 240 I HA -0.282 3.889 4.170 0.003 0.000 0.241 240 I C 2.320 178.523 176.117 0.144 0.000 1.075 240 I CA 1.295 62.633 61.300 0.064 0.000 1.334 240 I CB -0.335 37.682 38.000 0.028 0.000 1.040 240 I HN 0.177 nan 8.210 nan 0.000 0.405 241 I N 0.750 121.395 120.570 0.125 0.000 2.226 241 I HA -0.296 3.875 4.170 0.003 0.000 0.245 241 I C 2.806 179.089 176.117 0.277 0.000 1.100 241 I CA 1.388 62.825 61.300 0.229 0.000 1.374 241 I CB -0.521 37.474 38.000 -0.008 0.000 1.057 241 I HN 0.208 nan 8.210 nan 0.000 0.413 242 A N 0.865 123.794 122.820 0.181 0.000 1.902 242 A HA -0.189 4.132 4.320 0.003 0.000 0.217 242 A C 2.411 180.099 177.584 0.174 0.000 1.181 242 A CA 1.392 53.532 52.037 0.171 0.000 0.623 242 A CB -0.527 18.549 19.000 0.127 0.000 0.818 242 A HN 0.299 nan 8.150 nan 0.000 0.443 243 R N -0.901 119.680 120.500 0.134 0.000 2.070 243 R HA -0.108 4.234 4.340 0.003 0.000 0.233 243 R C 2.469 178.829 176.300 0.100 0.000 1.137 243 R CA 1.277 57.447 56.100 0.117 0.000 0.945 243 R CB -0.802 29.538 30.300 0.067 0.000 0.845 243 R HN 0.527 nan 8.270 nan 0.000 0.430 244 G N 1.144 109.950 108.800 0.010 0.000 2.459 244 G HA2 -0.296 3.666 3.960 0.003 0.000 0.217 244 G HA3 -0.296 3.666 3.960 0.003 0.000 0.217 244 G C 1.140 175.907 174.900 -0.222 0.000 1.183 244 G CA 0.851 45.742 45.100 -0.349 0.000 0.776 244 G HN 0.359 nan 8.290 nan 0.000 0.552 245 E N -0.808 119.462 120.200 0.117 0.000 2.110 245 E HA -0.153 4.199 4.350 0.003 0.000 0.193 245 E C 2.081 178.764 176.600 0.138 0.000 0.988 245 E CA 0.981 57.500 56.400 0.198 0.000 0.804 245 E CB -0.234 29.625 29.700 0.264 0.000 0.745 245 E HN 0.642 nan 8.360 nan 0.000 0.458 246 Y N 0.891 121.230 120.300 0.065 0.000 2.220 246 Y HA -0.203 4.349 4.550 0.003 0.000 0.291 246 Y C 2.099 178.048 175.900 0.082 0.000 1.129 246 Y CA 0.998 59.136 58.100 0.064 0.000 1.161 246 Y CB -0.045 38.447 38.460 0.053 0.000 0.997 246 Y HN -0.193 nan 8.280 nan 0.000 0.522 247 V N 0.841 120.795 119.914 0.066 0.000 2.261 247 V HA -0.339 3.783 4.120 0.003 0.000 0.246 247 V C 2.424 178.575 176.094 0.094 0.000 1.047 247 V CA 2.139 64.504 62.300 0.107 0.000 1.015 247 V CB -0.860 31.058 31.823 0.159 0.000 0.642 247 V HN 0.456 nan 8.190 nan 0.000 0.446 248 L N -0.178 121.040 121.223 -0.007 0.000 2.042 248 L HA -0.241 4.101 4.340 0.003 0.000 0.210 248 L C 2.596 179.483 176.870 0.029 0.000 1.076 248 L CA 2.178 57.022 54.840 0.008 0.000 0.749 248 L CB -0.681 41.362 42.059 -0.027 0.000 0.893 248 L HN 0.453 nan 8.230 nan 0.000 0.432 249 E N 0.005 120.189 120.200 -0.026 0.000 2.051 249 E HA -0.210 4.142 4.350 0.003 0.000 0.192 249 E C 2.005 178.532 176.600 -0.121 0.000 0.991 249 E CA 1.969 58.334 56.400 -0.059 0.000 0.799 249 E CB 0.081 29.734 29.700 -0.078 0.000 0.748 249 E HN 0.369 nan 8.360 nan 0.000 0.449 250 T N -0.016 114.383 114.554 -0.259 0.000 2.867 250 T HA -0.102 4.249 4.350 0.003 0.000 0.268 250 T C 1.250 175.814 174.700 -0.226 0.000 1.057 250 T CA 0.914 62.811 62.100 -0.338 0.000 1.136 250 T CB -0.289 68.210 68.868 -0.615 0.000 0.874 250 T HN 0.160 nan 8.240 nan 0.000 0.466 251 F N 1.359 121.212 119.950 -0.161 0.000 2.604 251 F HA 0.192 4.721 4.527 0.003 0.000 0.298 251 F C 2.111 177.835 175.800 -0.126 0.000 1.131 251 F CA 0.351 58.276 58.000 -0.125 0.000 1.457 251 F CB -0.800 38.144 39.000 -0.092 0.000 1.095 251 F HN 0.323 nan 8.300 nan 0.000 0.574 252 G N 1.276 110.095 108.800 0.030 0.000 2.690 252 G HA2 -0.475 3.487 3.960 0.003 0.000 0.334 252 G HA3 -0.475 3.487 3.960 0.003 0.000 0.334 252 G C 1.397 176.296 174.900 -0.001 0.000 1.250 252 G CA 0.817 45.912 45.100 -0.008 0.000 0.994 252 G HN 0.385 nan 8.290 nan 0.000 0.549 253 E N 1.513 121.697 120.200 -0.028 0.000 2.333 253 E HA -0.106 4.245 4.350 0.003 0.000 0.198 253 E C 1.475 178.021 176.600 -0.090 0.000 1.007 253 E CA 1.614 57.992 56.400 -0.038 0.000 0.845 253 E CB -0.389 29.287 29.700 -0.040 0.000 0.766 253 E HN 0.548 nan 8.360 nan 0.000 0.507 254 N N 0.796 119.414 118.700 -0.136 0.000 2.268 254 N HA 0.175 4.917 4.740 0.003 0.000 0.204 254 N C 1.249 176.672 175.510 -0.146 0.000 1.124 254 N CA 0.662 53.497 53.050 -0.358 0.000 0.838 254 N CB 0.575 38.860 38.487 -0.337 0.000 0.994 254 N HN 0.288 nan 8.380 nan 0.000 0.489 255 A N 0.993 123.804 122.820 -0.014 0.000 1.940 255 A HA -0.188 4.134 4.320 0.003 0.000 0.219 255 A C 2.287 179.877 177.584 0.009 0.000 1.176 255 A CA 2.007 54.049 52.037 0.008 0.000 0.631 255 A CB -0.580 18.441 19.000 0.034 0.000 0.814 255 A HN 0.408 nan 8.150 nan 0.000 0.446 256 S N -0.833 114.916 115.700 0.083 0.000 2.515 256 S HA -0.129 4.342 4.470 0.003 0.000 0.231 256 S C 1.220 175.940 174.600 0.200 0.000 0.987 256 S CA 1.012 59.297 58.200 0.141 0.000 0.936 256 S CB -0.913 62.381 63.200 0.157 0.000 0.766 256 S HN 0.817 nan 8.310 nan 0.000 0.528 257 H N 0.098 119.129 119.070 -0.065 0.000 2.551 257 H HA 0.359 4.916 4.556 0.003 0.000 0.271 257 H C -0.357 174.875 175.328 -0.159 0.000 0.984 257 H CA -0.420 55.574 56.048 -0.090 0.000 1.164 257 H CB 0.422 30.127 29.762 -0.095 0.000 1.437 257 H HN 0.273 nan 8.280 nan 0.000 0.550 258 V N 1.622 121.474 119.914 -0.102 0.000 2.481 258 V HA 0.475 4.597 4.120 0.003 0.000 0.286 258 V C 0.369 176.417 176.094 -0.075 0.000 1.042 258 V CA -0.847 61.320 62.300 -0.222 0.000 0.928 258 V CB 1.373 32.946 31.823 -0.417 0.000 0.986 258 V HN 0.280 nan 8.190 nan 0.000 0.462 259 A N 5.338 128.124 122.820 -0.057 0.000 2.312 259 A HA 0.850 5.172 4.320 0.003 0.000 0.328 259 A C -0.665 176.938 177.584 0.032 0.000 1.158 259 A CA -0.625 51.477 52.037 0.108 0.000 0.821 259 A CB 0.694 19.844 19.000 0.251 0.000 1.170 259 A HN 0.820 nan 8.150 nan 0.000 0.490 260 L N 2.563 123.836 121.223 0.084 0.000 2.276 260 L HA 0.348 4.690 4.340 0.003 0.000 0.286 260 L C -0.656 176.245 176.870 0.052 0.000 1.024 260 L CA -0.695 54.142 54.840 -0.005 0.000 0.826 260 L CB 1.239 43.263 42.059 -0.058 0.000 1.211 260 L HN 0.636 nan 8.230 nan 0.000 0.422 261 L N 5.704 126.907 121.223 -0.034 0.000 2.276 261 L HA 0.555 4.897 4.340 0.003 0.000 0.286 261 L C -0.526 176.308 176.870 -0.061 0.000 1.061 261 L CA 0.018 54.803 54.840 -0.091 0.000 0.807 261 L CB 1.469 43.367 42.059 -0.268 0.000 1.177 261 L HN 0.274 nan 8.230 nan 0.000 0.429 262 V N 4.457 124.353 119.914 -0.031 0.000 2.569 262 V HA 0.297 4.419 4.120 0.003 0.000 0.301 262 V C -0.787 175.273 176.094 -0.058 0.000 1.044 262 V CA -0.854 61.415 62.300 -0.052 0.000 0.874 262 V CB 1.597 33.375 31.823 -0.075 0.000 1.002 262 V HN 0.688 nan 8.190 nan 0.000 0.424 263 D N 3.715 124.111 120.400 -0.007 0.000 2.374 263 D HA 0.228 4.869 4.640 0.003 0.000 0.240 263 D C 1.254 177.528 176.300 -0.043 0.000 1.229 263 D CA 0.377 54.419 54.000 0.070 0.000 0.895 263 D CB 1.637 42.533 40.800 0.160 0.000 1.046 263 D HN 0.695 nan 8.370 nan 0.000 0.498 264 G N 2.860 111.490 108.800 -0.284 0.000 2.744 264 G HA2 -0.249 3.712 3.960 0.003 0.000 0.211 264 G HA3 -0.249 3.712 3.960 0.003 0.000 0.211 264 G C 1.035 175.968 174.900 0.054 0.000 1.143 264 G CA 0.222 45.096 45.100 -0.378 0.000 0.788 264 G HN 0.515 nan 8.290 nan 0.000 0.534 265 Y N 1.252 121.623 120.300 0.118 0.000 2.163 265 Y HA -0.031 4.521 4.550 0.003 0.000 0.288 265 Y C 2.832 178.798 175.900 0.110 0.000 1.112 265 Y CA 1.736 59.956 58.100 0.201 0.000 1.104 265 Y CB -0.301 38.332 38.460 0.288 0.000 1.016 265 Y HN 0.072 nan 8.280 nan 0.000 0.497 266 V N -1.222 118.792 119.914 0.166 0.000 2.515 266 V HA -0.080 4.042 4.120 0.003 0.000 0.250 266 V C 1.919 178.009 176.094 -0.008 0.000 1.058 266 V CA 1.910 64.247 62.300 0.062 0.000 1.064 266 V CB -1.494 30.398 31.823 0.115 0.000 0.675 266 V HN 0.389 nan 8.190 nan 0.000 0.461 267 A N -0.415 122.402 122.820 -0.006 0.000 2.197 267 A HA 0.599 4.921 4.320 0.003 0.000 0.210 267 A C 1.567 179.127 177.584 -0.041 0.000 1.180 267 A CA 0.975 52.998 52.037 -0.023 0.000 0.846 267 A CB -0.521 18.467 19.000 -0.019 0.000 0.884 267 A HN 1.865 nan 8.150 nan 0.000 0.487 268 G N -1.820 106.949 108.800 -0.051 0.000 2.828 268 G HA2 0.167 4.129 3.960 0.003 0.000 0.463 268 G HA3 0.167 4.129 3.960 0.003 0.000 0.463 268 G C 0.993 175.874 174.900 -0.031 0.000 1.394 268 G CA 0.060 45.135 45.100 -0.042 0.000 0.862 268 G HN 1.402 nan 8.290 nan 0.000 0.540 269 A N -0.500 122.325 122.820 0.008 0.000 1.927 269 A HA 0.141 4.463 4.320 0.003 0.000 0.220 269 A C 3.036 180.621 177.584 0.001 0.000 1.185 269 A CA 3.954 56.008 52.037 0.028 0.000 0.639 269 A CB -1.047 17.992 19.000 0.064 0.000 0.820 269 A HN 2.529 nan 8.150 nan 0.000 0.451 270 A N -0.612 122.205 122.820 -0.006 0.000 2.019 270 A HA 0.214 4.536 4.320 0.003 0.000 0.219 270 A C 2.431 179.994 177.584 -0.036 0.000 1.164 270 A CA 1.905 53.932 52.037 -0.016 0.000 0.644 270 A CB -0.821 18.172 19.000 -0.012 0.000 0.805 270 A HN 1.064 nan 8.150 nan 0.000 0.449 271 A N 0.128 122.922 122.820 -0.043 0.000 1.873 271 A HA -0.014 4.308 4.320 0.003 0.000 0.215 271 A C 1.987 179.534 177.584 -0.062 0.000 1.186 271 A CA 1.486 53.492 52.037 -0.052 0.000 0.616 271 A CB -0.435 18.532 19.000 -0.056 0.000 0.823 271 A HN 0.375 nan 8.150 nan 0.000 0.442 272 I N 0.389 120.905 120.570 -0.090 0.000 2.127 272 I HA -0.190 3.982 4.170 0.003 0.000 0.241 272 I C 2.498 178.593 176.117 -0.037 0.000 1.075 272 I CA 2.130 63.373 61.300 -0.096 0.000 1.334 272 I CB -1.942 35.978 38.000 -0.134 0.000 1.040 272 I HN 0.250 nan 8.210 nan 0.000 0.405 273 T N 0.475 115.015 114.554 -0.024 0.000 2.833 273 T HA -0.133 4.219 4.350 0.003 0.000 0.269 273 T C 1.867 176.542 174.700 -0.042 0.000 1.054 273 T CA 1.729 63.817 62.100 -0.020 0.000 1.135 273 T CB -0.353 68.510 68.868 -0.008 0.000 0.869 273 T HN 0.365 nan 8.240 nan 0.000 0.466 274 T N 2.092 116.613 114.554 -0.054 0.000 2.652 274 T HA -0.088 4.264 4.350 0.003 0.000 0.267 274 T C 2.431 177.097 174.700 -0.056 0.000 1.039 274 T CA 1.330 63.378 62.100 -0.087 0.000 1.153 274 T CB -0.613 68.195 68.868 -0.099 0.000 0.863 274 T HN 0.460 nan 8.240 nan 0.000 0.428 275 A N 1.806 124.642 122.820 0.027 0.000 1.858 275 A HA -0.115 4.206 4.320 0.003 0.000 0.216 275 A C 2.252 179.901 177.584 0.108 0.000 1.190 275 A CA 2.081 54.217 52.037 0.165 0.000 0.617 275 A CB -0.620 18.458 19.000 0.130 0.000 0.827 275 A HN 0.325 nan 8.150 nan 0.000 0.443 276 R N 0.226 120.746 120.500 0.034 0.000 2.096 276 R HA -0.125 4.216 4.340 0.003 0.000 0.240 276 R C 2.160 178.452 176.300 -0.013 0.000 1.139 276 R CA 2.288 58.395 56.100 0.012 0.000 0.952 276 R CB -0.517 29.783 30.300 -0.001 0.000 0.854 276 R HN 0.588 nan 8.270 nan 0.000 0.436 277 R N -1.134 119.334 120.500 -0.053 0.000 2.127 277 R HA 0.067 4.408 4.340 0.003 0.000 0.217 277 R C 2.219 178.421 176.300 -0.164 0.000 1.074 277 R CA 0.948 56.995 56.100 -0.088 0.000 0.991 277 R CB -0.171 30.079 30.300 -0.084 0.000 0.895 277 R HN 0.031 nan 8.270 nan 0.000 0.450 278 R N 0.387 120.718 120.500 -0.281 0.000 2.127 278 R HA 0.028 4.370 4.340 0.003 0.000 0.217 278 R C -0.251 175.589 176.300 -0.767 0.000 1.074 278 R CA 1.037 56.773 56.100 -0.607 0.000 0.991 278 R CB 0.281 30.030 30.300 -0.919 0.000 0.895 278 R HN 0.014 nan 8.270 nan 0.000 0.450 279 F N 0.870 120.812 119.950 -0.013 0.000 2.584 279 F HA 0.407 4.936 4.527 0.003 0.000 0.328 279 F C -1.715 174.084 175.800 -0.002 0.000 1.407 279 F CA -2.451 55.550 58.000 0.000 0.000 1.145 279 F CB 1.845 40.849 39.000 0.007 0.000 1.440 279 F HN -0.026 nan 8.300 nan 0.000 0.580 280 P HA -0.083 nan 4.420 nan 0.000 0.226 280 P C 0.538 177.876 177.300 0.063 0.000 1.153 280 P CA 1.199 64.332 63.100 0.055 0.000 0.777 280 P CB 0.488 32.197 31.700 0.015 0.000 0.794 281 D N -0.649 119.807 120.400 0.093 0.000 2.349 281 D HA 0.035 4.677 4.640 0.003 0.000 0.215 281 D C 0.258 176.617 176.300 0.098 0.000 1.016 281 D CA 0.525 54.575 54.000 0.085 0.000 0.870 281 D CB -0.226 40.624 40.800 0.085 0.000 0.917 281 D HN 0.258 nan 8.370 nan 0.000 0.524 282 N N -0.319 118.453 118.700 0.121 0.000 2.417 282 N HA 0.249 4.991 4.740 0.003 0.000 0.300 282 N C -0.882 174.720 175.510 0.152 0.000 1.102 282 N CA -0.687 52.436 53.050 0.121 0.000 0.886 282 N CB 1.516 40.048 38.487 0.076 0.000 1.203 282 N HN -0.120 nan 8.380 nan 0.000 0.496 283 F N 2.122 122.078 119.950 0.010 0.000 2.541 283 F HA 0.181 4.710 4.527 0.003 0.000 0.378 283 F C -0.096 175.729 175.800 0.041 0.000 1.068 283 F CA -0.304 57.699 58.000 0.005 0.000 1.199 283 F CB 0.339 39.334 39.000 -0.009 0.000 1.091 283 F HN 0.282 nan 8.300 nan 0.000 0.555 284 L N 8.417 129.541 121.223 -0.165 0.000 2.268 284 L HA 0.224 4.566 4.340 0.003 0.000 0.289 284 L C -0.648 176.175 176.870 -0.079 0.000 1.064 284 L CA -0.506 54.301 54.840 -0.054 0.000 0.824 284 L CB 0.027 42.048 42.059 -0.063 0.000 1.202 284 L HN 0.704 nan 8.230 nan 0.000 0.433 285 H N 4.741 123.874 119.070 0.106 0.000 2.846 285 H HA 0.091 4.649 4.556 0.003 0.000 0.278 285 H C -1.225 174.226 175.328 0.205 0.000 1.117 285 H CA -0.687 55.507 56.048 0.244 0.000 1.406 285 H CB 0.557 30.554 29.762 0.391 0.000 1.445 285 H HN 0.573 nan 8.280 nan 0.000 0.469 286 Y N 6.057 126.518 120.300 0.268 0.000 2.477 286 Y HA 0.130 4.682 4.550 0.003 0.000 0.349 286 Y C -0.820 175.223 175.900 0.239 0.000 0.977 286 Y CA -0.932 57.267 58.100 0.164 0.000 1.214 286 Y CB -0.472 37.998 38.460 0.016 0.000 1.124 286 Y HN 0.696 nan 8.280 nan 0.000 0.521 287 H N 5.129 124.459 119.070 0.433 0.000 2.580 287 H HA 0.378 4.936 4.556 0.003 0.000 0.322 287 H C 0.456 176.027 175.328 0.406 0.000 1.082 287 H CA -0.048 56.180 56.048 0.300 0.000 1.383 287 H CB 0.762 30.568 29.762 0.074 0.000 1.450 287 H HN 0.743 nan 8.280 nan 0.000 0.505 288 R N 3.272 123.528 120.500 -0.407 0.000 2.426 288 R HA 0.296 4.638 4.340 0.003 0.000 0.263 288 R C 0.158 176.462 176.300 0.008 0.000 0.961 288 R CA 0.095 56.137 56.100 -0.096 0.000 1.086 288 R CB 0.247 30.276 30.300 -0.452 0.000 1.186 288 R HN 0.663 nan 8.270 nan 0.000 0.537 289 A N 0.616 123.378 122.820 -0.097 0.000 2.600 289 A HA 0.168 4.490 4.320 0.003 0.000 0.244 289 A C 1.446 179.145 177.584 0.192 0.000 1.016 289 A CA 1.266 53.404 52.037 0.170 0.000 0.778 289 A CB -0.449 18.743 19.000 0.320 0.000 0.920 289 A HN 0.633 nan 8.150 nan 0.000 0.513 290 G N 2.081 110.928 108.800 0.077 0.000 2.267 290 G HA2 -0.380 3.581 3.960 0.003 0.000 0.257 290 G HA3 -0.380 3.581 3.960 0.003 0.000 0.257 290 G C 1.065 175.615 174.900 -0.583 0.000 0.998 290 G CA 1.262 46.342 45.100 -0.034 0.000 0.620 290 G HN 2.048 nan 8.290 nan 0.000 0.529 291 H N 0.603 119.014 119.070 -1.097 0.000 2.357 291 H HA -0.103 4.455 4.556 0.003 0.000 0.296 291 H C 2.609 177.585 175.328 -0.587 0.000 1.108 291 H CA 2.051 57.219 56.048 -1.467 0.000 1.273 291 H CB -1.319 28.075 29.762 -0.614 0.000 1.367 291 H HN 0.808 nan 8.280 nan 0.000 0.498 292 G N 0.789 108.787 108.800 -1.337 0.000 2.697 292 G HA2 -0.293 3.669 3.960 0.003 0.000 0.223 292 G HA3 -0.293 3.669 3.960 0.003 0.000 0.223 292 G C 1.958 176.642 174.900 -0.359 0.000 1.083 292 G CA 1.750 46.390 45.100 -0.767 0.000 0.722 292 G HN 0.787 nan 8.290 nan 0.000 0.604 293 A N -0.601 122.051 122.820 -0.281 0.000 1.930 293 A HA 0.221 4.543 4.320 0.003 0.000 0.217 293 A C 2.495 180.018 177.584 -0.102 0.000 1.175 293 A CA 1.911 53.884 52.037 -0.106 0.000 0.627 293 A CB -0.147 18.866 19.000 0.022 0.000 0.815 293 A HN 0.307 nan 8.150 nan 0.000 0.443 294 V N -0.668 119.162 119.914 -0.140 0.000 2.690 294 V HA -0.086 4.036 4.120 0.003 0.000 0.240 294 V C 2.737 178.693 176.094 -0.229 0.000 1.078 294 V CA 1.835 64.024 62.300 -0.186 0.000 1.102 294 V CB -0.710 30.971 31.823 -0.235 0.000 0.800 294 V HN 0.726 nan 8.190 nan 0.000 0.479 295 T N -1.110 113.310 114.554 -0.223 0.000 3.007 295 T HA -0.080 4.271 4.350 0.003 0.000 0.270 295 T C 1.278 175.943 174.700 -0.058 0.000 1.107 295 T CA 1.055 63.099 62.100 -0.092 0.000 1.118 295 T CB -0.345 68.608 68.868 0.142 0.000 0.889 295 T HN 0.381 nan 8.240 nan 0.000 0.506 296 S N 3.098 118.733 115.700 -0.107 0.000 2.566 296 S HA 0.151 4.623 4.470 0.003 0.000 0.280 296 S C -1.826 172.740 174.600 -0.057 0.000 1.343 296 S CA -1.087 57.065 58.200 -0.081 0.000 1.036 296 S CB 0.688 63.823 63.200 -0.108 0.000 0.866 296 S HN 0.239 nan 8.310 nan 0.000 0.526 297 P HA 0.202 nan 4.420 nan 0.000 0.249 297 P C -0.107 177.174 177.300 -0.032 0.000 1.593 297 P CA 0.217 63.300 63.100 -0.027 0.000 0.896 297 P CB 0.117 31.810 31.700 -0.012 0.000 1.581 298 Q N -1.244 118.531 119.800 -0.042 0.000 2.369 298 Q HA 0.154 4.496 4.340 0.003 0.000 0.254 298 Q C 0.658 176.629 176.000 -0.050 0.000 0.858 298 Q CA 0.207 55.986 55.803 -0.040 0.000 0.961 298 Q CB 0.424 29.140 28.738 -0.035 0.000 1.119 298 Q HN 0.029 nan 8.270 nan 0.000 0.538 299 S N 0.260 115.927 115.700 -0.055 0.000 2.474 299 S HA 0.177 4.649 4.470 0.003 0.000 0.276 299 S C 0.121 174.679 174.600 -0.071 0.000 1.227 299 S CA -0.264 57.903 58.200 -0.055 0.000 1.050 299 S CB 0.414 63.577 63.200 -0.062 0.000 0.939 299 S HN 0.065 nan 8.310 nan 0.000 0.490 300 K N 3.378 123.722 120.400 -0.093 0.000 2.493 300 K HA 0.265 4.587 4.320 0.003 0.000 0.207 300 K C -0.054 176.517 176.600 -0.049 0.000 1.033 300 K CA 0.034 56.203 56.287 -0.197 0.000 1.161 300 K CB 0.416 32.589 32.500 -0.546 0.000 0.873 300 K HN 0.518 nan 8.250 nan 0.000 0.491 301 R N -1.585 118.926 120.500 0.017 0.000 2.888 301 R HA 0.752 5.094 4.340 0.003 0.000 0.266 301 R C 0.543 176.863 176.300 0.032 0.000 1.020 301 R CA -0.595 55.551 56.100 0.077 0.000 0.963 301 R CB 1.335 31.677 30.300 0.069 0.000 1.197 301 R HN 0.089 nan 8.270 nan 0.000 0.481 302 G N 0.313 109.155 108.800 0.071 0.000 2.552 302 G HA2 -0.277 3.684 3.960 0.003 0.000 0.267 302 G HA3 -0.277 3.684 3.960 0.003 0.000 0.267 302 G C -1.137 173.835 174.900 0.120 0.000 1.174 302 G CA 0.383 45.472 45.100 -0.018 0.000 0.955 302 G HN 0.859 nan 8.290 nan 0.000 0.546 303 Y N -1.128 119.255 120.300 0.139 0.000 2.638 303 Y HA 0.751 5.303 4.550 0.003 0.000 0.335 303 Y C 0.356 176.313 175.900 0.094 0.000 1.155 303 Y CA -0.307 57.883 58.100 0.149 0.000 1.046 303 Y CB 0.447 39.021 38.460 0.189 0.000 1.303 303 Y HN 1.226 nan 8.280 nan 0.000 0.460 304 T N -1.592 113.136 114.554 0.289 0.000 2.788 304 T HA 0.573 4.924 4.350 0.003 0.000 0.280 304 T C 1.237 176.132 174.700 0.325 0.000 0.984 304 T CA -0.113 62.087 62.100 0.167 0.000 0.972 304 T CB 1.277 70.145 68.868 -0.000 0.000 1.039 304 T HN 1.188 nan 8.240 nan 0.000 0.530 305 A N 0.357 123.316 122.820 0.232 0.000 1.933 305 A HA 0.043 4.365 4.320 0.003 0.000 0.218 305 A C 1.953 179.647 177.584 0.184 0.000 1.175 305 A CA 1.496 53.667 52.037 0.223 0.000 0.628 305 A CB -1.340 17.740 19.000 0.133 0.000 0.814 305 A HN 0.895 nan 8.150 nan 0.000 0.444 306 F N 0.834 120.832 119.950 0.079 0.000 2.065 306 F HA -0.243 4.286 4.527 0.003 0.000 0.298 306 F C 2.227 178.099 175.800 0.120 0.000 1.112 306 F CA 2.375 60.412 58.000 0.061 0.000 1.212 306 F CB -0.334 38.696 39.000 0.049 0.000 0.975 306 F HN 0.044 nan 8.300 nan 0.000 0.476 307 V N -0.053 120.001 119.914 0.233 0.000 2.343 307 V HA -0.338 3.783 4.120 0.003 0.000 0.247 307 V C 2.378 178.550 176.094 0.131 0.000 1.051 307 V CA 2.280 64.721 62.300 0.236 0.000 1.036 307 V CB -1.082 31.001 31.823 0.435 0.000 0.654 307 V HN 0.492 nan 8.190 nan 0.000 0.451 308 H N -0.014 119.087 119.070 0.052 0.000 2.319 308 H HA -0.202 4.355 4.556 0.003 0.000 0.299 308 H C 2.302 177.529 175.328 -0.168 0.000 1.092 308 H CA 2.206 58.243 56.048 -0.019 0.000 1.302 308 H CB -0.697 29.157 29.762 0.152 0.000 1.373 308 H HN 0.448 nan 8.280 nan 0.000 0.497 309 C N 0.588 119.746 119.300 -0.237 0.000 2.446 309 C HA -0.034 4.427 4.460 0.003 0.000 0.277 309 C C 2.810 177.595 174.990 -0.341 0.000 1.275 309 C CA 0.961 59.739 59.018 -0.401 0.000 1.727 309 C CB -0.640 26.881 27.740 -0.366 0.000 2.010 309 C HN 0.602 nan 8.230 nan 0.000 0.486 310 K N 0.576 120.754 120.400 -0.369 0.000 2.044 310 K HA -0.182 4.139 4.320 0.003 0.000 0.210 310 K C 2.079 178.647 176.600 -0.054 0.000 1.049 310 K CA 1.704 57.826 56.287 -0.276 0.000 0.927 310 K CB -0.263 31.913 32.500 -0.540 0.000 0.713 310 K HN 0.434 nan 8.250 nan 0.000 0.443 311 M N 0.099 119.709 119.600 0.017 0.000 2.108 311 M HA -0.170 4.312 4.480 0.003 0.000 0.261 311 M C 2.321 178.555 176.300 -0.111 0.000 1.066 311 M CA 1.610 56.867 55.300 -0.072 0.000 1.107 311 M CB -0.334 32.210 32.600 -0.093 0.000 1.356 311 M HN 0.310 nan 8.290 nan 0.000 0.406 312 A N 0.295 123.026 122.820 -0.149 0.000 1.986 312 A HA -0.235 4.087 4.320 0.003 0.000 0.220 312 A C 2.154 179.644 177.584 -0.157 0.000 1.171 312 A CA 2.036 53.963 52.037 -0.183 0.000 0.640 312 A CB -0.797 17.902 19.000 -0.502 0.000 0.811 312 A HN 0.500 nan 8.150 nan 0.000 0.451 313 R N -0.484 119.896 120.500 -0.201 0.000 2.075 313 R HA -0.018 4.323 4.340 0.003 0.000 0.232 313 R C 1.981 178.211 176.300 -0.117 0.000 1.126 313 R CA 1.385 57.346 56.100 -0.232 0.000 0.963 313 R CB -0.366 29.657 30.300 -0.462 0.000 0.858 313 R HN 0.528 nan 8.270 nan 0.000 0.435 314 L N 0.529 121.700 121.223 -0.087 0.000 2.046 314 L HA -0.195 4.147 4.340 0.003 0.000 0.208 314 L C 2.584 179.417 176.870 -0.062 0.000 1.077 314 L CA 1.479 56.204 54.840 -0.192 0.000 0.747 314 L CB -0.449 41.172 42.059 -0.730 0.000 0.896 314 L HN 0.305 nan 8.230 nan 0.000 0.432 315 Q N -0.161 119.618 119.800 -0.035 0.000 2.226 315 Q HA -0.108 4.234 4.340 0.003 0.000 0.204 315 Q C 1.318 177.349 176.000 0.050 0.000 0.975 315 Q CA 1.043 56.887 55.803 0.069 0.000 0.866 315 Q CB -0.012 28.784 28.738 0.097 0.000 0.915 315 Q HN 0.686 nan 8.270 nan 0.000 0.440 316 G N -0.215 108.586 108.800 0.001 0.000 2.141 316 G HA2 -0.146 3.815 3.960 0.003 0.000 0.164 316 G HA3 -0.146 3.815 3.960 0.003 0.000 0.164 316 G C -0.036 174.828 174.900 -0.060 0.000 1.009 316 G CA -0.210 44.871 45.100 -0.033 0.000 0.677 316 G HN 0.488 nan 8.290 nan 0.000 0.508 317 A N 0.167 122.962 122.820 -0.042 0.000 2.462 317 A HA 0.732 5.053 4.320 0.003 0.000 0.243 317 A C 1.547 178.978 177.584 -0.255 0.000 1.076 317 A CA 1.141 53.142 52.037 -0.059 0.000 0.773 317 A CB 0.524 19.556 19.000 0.053 0.000 1.010 317 A HN 0.901 nan 8.150 nan 0.000 0.493 318 S N 0.896 116.321 115.700 -0.457 0.000 2.395 318 S HA 0.243 4.715 4.470 0.003 0.000 0.225 318 S C 0.985 175.086 174.600 -0.832 0.000 1.027 318 S CA 1.026 58.745 58.200 -0.802 0.000 0.965 318 S CB 0.030 62.390 63.200 -1.400 0.000 0.812 318 S HN 1.268 nan 8.310 nan 0.000 0.482 319 G N 0.096 108.461 108.800 -0.725 0.000 2.696 319 G HA2 0.706 4.668 3.960 0.003 0.000 0.295 319 G HA3 0.706 4.668 3.960 0.003 0.000 0.295 319 G C -1.760 173.070 174.900 -0.117 0.000 1.398 319 G CA -0.557 44.384 45.100 -0.264 0.000 0.920 319 G HN 0.233 nan 8.290 nan 0.000 0.492 320 I N 0.019 120.530 120.570 -0.099 0.000 2.656 320 I HA 0.435 4.607 4.170 0.003 0.000 0.292 320 I C -0.790 175.302 176.117 -0.041 0.000 1.144 320 I CA -1.112 60.129 61.300 -0.098 0.000 1.038 320 I CB 2.238 40.021 38.000 -0.360 0.000 1.244 320 I HN 0.700 nan 8.210 nan 0.000 0.420 321 H N 4.830 123.876 119.070 -0.039 0.000 3.091 321 H HA 0.158 4.716 4.556 0.003 0.000 0.289 321 H C 0.678 175.929 175.328 -0.128 0.000 0.995 321 H CA 1.096 57.134 56.048 -0.018 0.000 1.461 321 H CB 0.822 30.640 29.762 0.092 0.000 1.510 321 H HN 0.623 nan 8.280 nan 0.000 0.546 322 T N 1.525 115.823 114.554 -0.426 0.000 3.044 322 T HA 0.399 4.750 4.350 0.003 0.000 0.260 322 T C 0.975 175.423 174.700 -0.420 0.000 1.019 322 T CA 0.172 62.044 62.100 -0.381 0.000 0.921 322 T CB -0.328 68.428 68.868 -0.186 0.000 1.053 322 T HN 0.965 nan 8.240 nan 0.000 0.533 337 R N 1.226 121.604 120.500 -0.204 0.000 2.316 337 R HA 0.188 4.530 4.340 0.003 0.000 0.202 337 R C 1.560 177.556 176.300 -0.506 0.000 1.029 337 R CA 1.473 57.333 56.100 -0.401 0.000 1.018 337 R CB 0.024 29.969 30.300 -0.591 0.000 0.888 337 R HN 0.139 nan 8.270 nan 0.000 0.471 338 A N 1.013 123.689 122.820 -0.240 0.000 1.878 338 A HA 0.016 4.338 4.320 0.003 0.000 0.213 338 A C 2.013 179.685 177.584 0.147 0.000 1.192 338 A CA 0.632 52.617 52.037 -0.087 0.000 0.619 338 A CB -0.231 18.706 19.000 -0.105 0.000 0.837 338 A HN 0.305 nan 8.150 nan 0.000 0.446 339 I N 0.052 120.719 120.570 0.161 0.000 2.226 339 I HA -0.273 3.899 4.170 0.003 0.000 0.245 339 I C 2.956 179.111 176.117 0.063 0.000 1.100 339 I CA 0.993 62.406 61.300 0.187 0.000 1.374 339 I CB -0.256 37.790 38.000 0.076 0.000 1.057 339 I HN 0.358 nan 8.210 nan 0.000 0.413 340 A N 0.287 123.125 122.820 0.031 0.000 1.908 340 A HA -0.245 4.077 4.320 0.003 0.000 0.218 340 A C 2.253 179.967 177.584 0.217 0.000 1.181 340 A CA 1.575 53.651 52.037 0.065 0.000 0.627 340 A CB -1.109 17.907 19.000 0.027 0.000 0.818 340 A HN 0.470 nan 8.150 nan 0.000 0.445 341 Y N -2.190 118.106 120.300 -0.006 0.000 2.200 341 Y HA -0.205 4.347 4.550 0.003 0.000 0.290 341 Y C 2.618 178.518 175.900 0.000 0.000 1.137 341 Y CA 1.161 59.261 58.100 -0.000 0.000 1.163 341 Y CB -0.202 38.274 38.460 0.026 0.000 0.988 341 Y HN 0.372 nan 8.280 nan 0.000 0.518 342 M N 0.434 120.172 119.600 0.231 0.000 2.159 342 M HA -0.186 4.295 4.480 0.003 0.000 0.263 342 M C 1.755 177.973 176.300 -0.136 0.000 1.063 342 M CA 1.667 57.074 55.300 0.177 0.000 1.110 342 M CB -0.652 32.111 32.600 0.273 0.000 1.374 342 M HN 0.204 nan 8.290 nan 0.000 0.411 343 L N -1.242 119.870 121.223 -0.184 0.000 2.156 343 L HA -0.108 4.234 4.340 0.003 0.000 0.208 343 L C 2.078 178.718 176.870 -0.384 0.000 1.095 343 L CA 1.663 56.297 54.840 -0.343 0.000 0.770 343 L CB -0.787 41.130 42.059 -0.237 0.000 0.914 343 L HN 0.529 nan 8.230 nan 0.000 0.439 344 T N -5.568 108.842 114.554 -0.240 0.000 2.978 344 T HA 0.113 4.465 4.350 0.003 0.000 0.248 344 T C 1.043 175.616 174.700 -0.211 0.000 1.018 344 T CA -0.398 61.572 62.100 -0.216 0.000 1.026 344 T CB 0.323 69.125 68.868 -0.110 0.000 1.032 344 T HN -0.025 nan 8.240 nan 0.000 0.485 345 Q N 1.376 121.068 119.800 -0.181 0.000 2.318 345 Q HA 0.279 4.621 4.340 0.003 0.000 0.222 345 Q C 0.243 176.196 176.000 -0.079 0.000 1.003 345 Q CA 0.048 55.778 55.803 -0.121 0.000 0.936 345 Q CB 1.279 29.962 28.738 -0.091 0.000 1.204 345 Q HN 0.306 nan 8.270 nan 0.000 0.524 346 D N -0.325 120.087 120.400 0.020 0.000 2.346 346 D HA -0.044 4.598 4.640 0.003 0.000 0.206 346 D C -0.433 176.030 176.300 0.273 0.000 1.001 346 D CA 0.464 54.540 54.000 0.128 0.000 0.871 346 D CB 0.643 41.493 40.800 0.082 0.000 0.943 346 D HN 0.431 nan 8.370 nan 0.000 0.518 347 E N -0.322 120.001 120.200 0.205 0.000 2.274 347 E HA 0.623 4.974 4.350 0.003 0.000 0.269 347 E C -1.711 175.006 176.600 0.196 0.000 0.891 347 E CA -0.775 55.748 56.400 0.206 0.000 0.784 347 E CB 1.483 31.252 29.700 0.115 0.000 1.225 347 E HN 0.059 nan 8.360 nan 0.000 0.412 348 A N 3.500 126.474 122.820 0.256 0.000 2.527 348 A HA 0.697 5.019 4.320 0.003 0.000 0.293 348 A C -1.355 176.356 177.584 0.212 0.000 1.117 348 A CA -0.792 51.390 52.037 0.242 0.000 0.723 348 A CB 1.878 21.063 19.000 0.309 0.000 1.313 348 A HN 0.509 nan 8.150 nan 0.000 0.411 349 Q N 0.261 120.166 119.800 0.174 0.000 2.307 349 Q HA 0.592 4.933 4.340 0.003 0.000 0.262 349 Q C 0.075 176.110 176.000 0.059 0.000 0.961 349 Q CA 0.319 56.182 55.803 0.101 0.000 0.882 349 Q CB 1.437 30.202 28.738 0.044 0.000 1.264 349 Q HN 1.088 nan 8.270 nan 0.000 0.446 350 G N 3.029 111.847 108.800 0.029 0.000 2.705 350 G HA2 0.408 4.370 3.960 0.003 0.000 0.299 350 G HA3 0.408 4.370 3.960 0.003 0.000 0.299 350 G C -1.861 172.827 174.900 -0.354 0.000 1.315 350 G CA -1.549 43.424 45.100 -0.210 0.000 1.045 350 G HN 0.622 nan 8.290 nan 0.000 0.517 351 P HA -0.049 nan 4.420 nan 0.000 0.216 351 P C 0.615 177.390 177.300 -0.874 0.000 1.150 351 P CA 1.482 64.193 63.100 -0.648 0.000 0.843 351 P CB 0.057 31.419 31.700 -0.563 0.000 0.787 352 F N -5.328 114.460 119.950 -0.269 0.000 2.729 352 F HA 0.254 4.783 4.527 0.002 0.000 0.304 352 F C 0.503 175.953 175.800 -0.584 0.000 1.008 352 F CA -0.163 57.552 58.000 -0.475 0.000 1.188 352 F CB 0.156 38.735 39.000 -0.702 0.000 0.980 352 F HN -0.281 nan 8.300 nan 0.000 0.627 353 Y N 0.232 120.648 120.300 0.193 0.000 2.446 353 Y HA 0.539 5.091 4.550 0.003 0.000 0.345 353 Y C 0.089 176.054 175.900 0.108 0.000 0.984 353 Y CA -1.749 56.438 58.100 0.145 0.000 1.058 353 Y CB 1.139 39.734 38.460 0.225 0.000 1.220 353 Y HN -0.255 nan 8.280 nan 0.000 0.455 354 R N 2.242 122.885 120.500 0.239 0.000 2.254 354 R HA 0.431 4.773 4.340 0.003 0.000 0.318 354 R C -1.052 175.382 176.300 0.223 0.000 1.031 354 R CA -0.535 55.667 56.100 0.169 0.000 0.905 354 R CB 0.799 31.157 30.300 0.098 0.000 1.050 354 R HN 0.745 nan 8.270 nan 0.000 0.456 355 Q N 2.336 122.238 119.800 0.170 0.000 2.337 355 Q HA 0.369 4.711 4.340 0.003 0.000 0.266 355 Q C -1.370 174.590 176.000 -0.066 0.000 1.023 355 Q CA -0.457 55.358 55.803 0.020 0.000 0.829 355 Q CB 2.194 30.800 28.738 -0.219 0.000 1.306 355 Q HN 0.697 nan 8.270 nan 0.000 0.449 356 S N 3.041 118.665 115.700 -0.126 0.000 2.525 356 S HA 0.359 4.831 4.470 0.003 0.000 0.290 356 S C -0.624 173.806 174.600 -0.283 0.000 1.152 356 S CA -0.538 57.627 58.200 -0.058 0.000 1.072 356 S CB 0.498 63.706 63.200 0.015 0.000 1.027 356 S HN 0.810 nan 8.310 nan 0.000 0.500 357 W N 0.769 122.052 121.300 -0.028 0.000 3.008 357 W HA 0.357 5.019 4.660 0.003 0.000 0.355 357 W C 1.499 177.991 176.519 -0.044 0.000 1.095 357 W CA -0.350 56.960 57.345 -0.059 0.000 1.738 357 W CB -0.085 29.333 29.460 -0.070 0.000 1.091 357 W HN 1.009 nan 8.180 nan 0.000 0.574 358 G N 1.114 109.998 108.800 0.141 0.000 2.361 358 G HA2 -0.080 3.882 3.960 0.003 0.000 0.294 358 G HA3 -0.080 3.882 3.960 0.003 0.000 0.294 358 G C 1.195 176.145 174.900 0.083 0.000 1.004 358 G CA 0.750 45.902 45.100 0.086 0.000 0.870 358 G HN 1.103 nan 8.290 nan 0.000 0.510 359 G N -1.511 107.347 108.800 0.098 0.000 2.175 359 G HA2 -0.215 3.747 3.960 0.003 0.000 0.244 359 G HA3 -0.215 3.747 3.960 0.003 0.000 0.244 359 G C 0.587 175.519 174.900 0.053 0.000 0.982 359 G CA 0.879 46.015 45.100 0.060 0.000 0.641 359 G HN 1.674 nan 8.290 nan 0.000 0.527 360 M N 1.595 121.254 119.600 0.098 0.000 2.252 360 M HA 0.374 4.855 4.480 0.003 0.000 0.348 360 M C 0.923 177.204 176.300 -0.032 0.000 1.334 360 M CA -0.018 55.324 55.300 0.069 0.000 1.071 360 M CB 0.417 33.122 32.600 0.175 0.000 1.763 360 M HN 0.258 nan 8.290 nan 0.000 0.452 361 K N 3.963 124.325 120.400 -0.064 0.000 2.469 361 K HA 0.253 4.575 4.320 0.003 0.000 0.274 361 K C -0.478 175.994 176.600 -0.214 0.000 0.983 361 K CA 0.068 56.285 56.287 -0.117 0.000 0.974 361 K CB 0.529 32.977 32.500 -0.087 0.000 0.913 361 K HN 0.805 nan 8.250 nan 0.000 0.493 362 A N 2.978 125.665 122.820 -0.223 0.000 2.406 362 A HA 0.144 4.466 4.320 0.003 0.000 0.243 362 A C -0.420 176.992 177.584 -0.286 0.000 1.082 362 A CA -0.427 51.437 52.037 -0.288 0.000 0.786 362 A CB 0.304 19.176 19.000 -0.214 0.000 1.029 362 A HN 0.864 nan 8.150 nan 0.000 0.495 363 C N 1.778 120.883 119.300 -0.324 0.000 2.345 363 C HA 0.684 5.146 4.460 0.003 0.000 0.323 363 C C 0.388 175.231 174.990 -0.246 0.000 1.276 363 C CA -0.310 58.526 59.018 -0.302 0.000 1.543 363 C CB -0.277 27.265 27.740 -0.331 0.000 2.211 363 C HN 0.855 nan 8.230 nan 0.000 0.493 364 T N 8.660 123.092 114.554 -0.205 0.000 2.832 364 T HA 0.356 4.708 4.350 0.003 0.000 0.296 364 T C -2.551 172.082 174.700 -0.111 0.000 0.968 364 T CA -0.305 61.712 62.100 -0.139 0.000 1.107 364 T CB 0.966 69.783 68.868 -0.085 0.000 0.916 364 T HN 0.621 nan 8.240 nan 0.000 0.517 365 P HA 0.312 nan 4.420 nan 0.000 0.276 365 P C -0.673 176.601 177.300 -0.044 0.000 1.235 365 P CA -0.224 62.838 63.100 -0.064 0.000 0.772 365 P CB 0.317 32.005 31.700 -0.020 0.000 0.871 366 I N 4.342 124.898 120.570 -0.023 0.000 2.382 366 I HA 0.344 4.516 4.170 0.003 0.000 0.286 366 I C 0.027 176.213 176.117 0.115 0.000 1.002 366 I CA -0.789 60.511 61.300 0.001 0.000 1.135 366 I CB 1.076 39.073 38.000 -0.004 0.000 1.288 366 I HN 0.062 nan 8.210 nan 0.000 0.448 367 I N 4.974 125.584 120.570 0.067 0.000 2.498 367 I HA 0.515 4.686 4.170 0.003 0.000 0.301 367 I C 0.548 176.706 176.117 0.069 0.000 0.984 367 I CA -0.129 61.204 61.300 0.055 0.000 1.204 367 I CB 1.626 39.582 38.000 -0.074 0.000 1.362 367 I HN 0.673 nan 8.210 nan 0.000 0.471 368 S N 2.211 117.977 115.700 0.110 0.000 2.840 368 S HA 0.989 5.461 4.470 0.003 0.000 0.307 368 S C -0.138 174.465 174.600 0.004 0.000 1.180 368 S CA -0.145 58.090 58.200 0.057 0.000 0.846 368 S CB 1.945 65.171 63.200 0.043 0.000 1.233 368 S HN 1.518 nan 8.310 nan 0.000 0.548 369 G N -0.555 108.241 108.800 -0.006 0.000 2.526 369 G HA2 0.317 4.279 3.960 0.003 0.000 0.250 369 G HA3 0.317 4.279 3.960 0.003 0.000 0.250 369 G C 0.224 175.088 174.900 -0.059 0.000 1.289 369 G CA -0.176 44.905 45.100 -0.031 0.000 0.947 369 G HN 1.861 nan 8.290 nan 0.000 0.517 370 G N -0.258 108.494 108.800 -0.080 0.000 3.882 370 G HA2 0.468 4.430 3.960 0.003 0.000 0.283 370 G HA3 0.468 4.430 3.960 0.003 0.000 0.283 370 G C 0.622 175.404 174.900 -0.197 0.000 1.283 370 G CA -0.124 44.914 45.100 -0.105 0.000 1.402 370 G HN 0.491 nan 8.290 nan 0.000 0.618 371 M N 2.483 121.950 119.600 -0.222 0.000 2.220 371 M HA 0.138 4.620 4.480 0.003 0.000 0.343 371 M C 0.038 176.155 176.300 -0.304 0.000 1.470 371 M CA -0.174 54.942 55.300 -0.306 0.000 1.161 371 M CB 0.036 32.413 32.600 -0.371 0.000 1.737 371 M HN 0.484 nan 8.290 nan 0.000 0.464 372 N N 2.281 120.737 118.700 -0.406 0.000 2.530 372 N HA 0.543 5.285 4.740 0.003 0.000 0.283 372 N C 0.769 176.105 175.510 -0.290 0.000 1.238 372 N CA -0.508 52.256 53.050 -0.477 0.000 0.971 372 N CB 0.213 37.968 38.487 -1.219 0.000 1.195 372 N HN 0.463 nan 8.380 nan 0.000 0.583 373 A N -0.415 122.312 122.820 -0.155 0.000 2.024 373 A HA -0.053 4.268 4.320 0.003 0.000 0.220 373 A C 1.895 179.427 177.584 -0.086 0.000 1.164 373 A CA 0.974 52.984 52.037 -0.046 0.000 0.643 373 A CB -1.021 18.027 19.000 0.080 0.000 0.806 373 A HN 0.631 nan 8.150 nan 0.000 0.451 374 L N -1.766 119.357 121.223 -0.168 0.000 2.156 374 L HA -0.087 4.255 4.340 0.003 0.000 0.208 374 L C 2.652 179.484 176.870 -0.064 0.000 1.095 374 L CA 1.258 56.027 54.840 -0.120 0.000 0.770 374 L CB -0.413 41.516 42.059 -0.218 0.000 0.914 374 L HN 0.344 nan 8.230 nan 0.000 0.439 375 R N -1.118 119.280 120.500 -0.171 0.000 2.254 375 R HA 0.021 4.363 4.340 0.003 0.000 0.195 375 R C 2.053 178.226 176.300 -0.212 0.000 0.957 375 R CA 0.254 56.247 56.100 -0.179 0.000 1.024 375 R CB -0.064 30.102 30.300 -0.224 0.000 0.952 375 R HN 0.131 nan 8.270 nan 0.000 0.484 376 M N 1.656 121.092 119.600 -0.274 0.000 2.110 376 M HA -0.148 4.333 4.480 0.003 0.000 0.257 376 M C -1.095 174.862 176.300 -0.570 0.000 1.071 376 M CA 2.253 57.253 55.300 -0.501 0.000 1.096 376 M CB -0.632 31.765 32.600 -0.338 0.000 1.300 376 M HN -0.095 nan 8.290 nan 0.000 0.411 377 P HA -0.098 nan 4.420 nan 0.000 0.215 377 P C 1.380 178.670 177.300 -0.017 0.000 1.157 377 P CA 2.169 65.278 63.100 0.015 0.000 0.874 377 P CB -0.565 31.288 31.700 0.254 0.000 0.790 378 G N -1.115 107.667 108.800 -0.030 0.000 2.418 378 G HA2 -0.285 3.676 3.960 0.003 0.000 0.217 378 G HA3 -0.285 3.676 3.960 0.003 0.000 0.217 378 G C 1.420 176.295 174.900 -0.041 0.000 1.158 378 G CA 0.402 45.491 45.100 -0.017 0.000 0.771 378 G HN 0.229 nan 8.290 nan 0.000 0.545 379 F N 0.811 120.599 119.950 -0.270 0.000 2.102 379 F HA 0.026 4.555 4.527 0.003 0.000 0.298 379 F C 2.237 177.898 175.800 -0.231 0.000 1.105 379 F CA 1.151 58.977 58.000 -0.289 0.000 1.239 379 F CB -0.136 38.626 39.000 -0.396 0.000 0.991 379 F HN 0.087 nan 8.300 nan 0.000 0.474 380 F N 1.097 120.817 119.950 -0.384 0.000 2.134 380 F HA -0.135 4.394 4.527 0.003 0.000 0.299 380 F C 2.528 178.056 175.800 -0.454 0.000 1.097 380 F CA 1.199 58.751 58.000 -0.747 0.000 1.264 380 F CB -1.345 36.715 39.000 -1.568 0.000 1.001 380 F HN 0.003 nan 8.300 nan 0.000 0.479 381 E N 0.419 120.620 120.200 0.001 0.000 2.058 381 E HA -0.182 4.170 4.350 0.003 0.000 0.194 381 E C 2.066 178.702 176.600 0.059 0.000 0.997 381 E CA 0.932 57.452 56.400 0.201 0.000 0.801 381 E CB -0.670 29.153 29.700 0.205 0.000 0.746 381 E HN 0.497 nan 8.360 nan 0.000 0.450 382 N N 0.378 119.039 118.700 -0.066 0.000 2.039 382 N HA -0.165 4.577 4.740 0.003 0.000 0.193 382 N C 1.994 177.424 175.510 -0.133 0.000 1.044 382 N CA 0.959 53.945 53.050 -0.107 0.000 0.847 382 N CB -0.256 38.137 38.487 -0.157 0.000 1.030 382 N HN 0.039 nan 8.380 nan 0.000 0.422 383 L N 0.650 121.704 121.223 -0.282 0.000 2.013 383 L HA -0.095 4.246 4.340 0.003 0.000 0.212 383 L C 1.323 178.215 176.870 0.038 0.000 1.073 383 L CA 2.430 57.139 54.840 -0.220 0.000 0.753 383 L CB -0.945 40.823 42.059 -0.485 0.000 0.890 383 L HN 0.483 nan 8.230 nan 0.000 0.432 384 G N -0.981 107.842 108.800 0.037 0.000 2.159 384 G HA2 -0.273 3.688 3.960 0.003 0.000 0.227 384 G HA3 -0.273 3.688 3.960 0.003 0.000 0.227 384 G C 0.031 175.036 174.900 0.175 0.000 0.986 384 G CA 0.442 45.637 45.100 0.159 0.000 0.651 384 G HN 0.918 nan 8.290 nan 0.000 0.523 385 N N -2.449 116.283 118.700 0.054 0.000 3.179 385 N HA 0.713 5.454 4.740 0.003 0.000 0.250 385 N C -0.028 175.320 175.510 -0.270 0.000 1.507 385 N CA 0.022 53.095 53.050 0.038 0.000 0.883 385 N CB 0.684 39.214 38.487 0.072 0.000 1.435 385 N HN 0.992 nan 8.380 nan 0.000 0.532 386 A N -0.670 121.940 122.820 -0.350 0.000 2.610 386 A HA 0.334 4.655 4.320 0.003 0.000 0.291 386 A C -0.504 176.954 177.584 -0.211 0.000 1.116 386 A CA -0.554 51.062 52.037 -0.702 0.000 0.963 386 A CB -0.558 17.600 19.000 -1.404 0.000 1.220 386 A HN 0.530 nan 8.150 nan 0.000 0.530 387 N N 1.587 120.292 118.700 0.009 0.000 3.254 387 N HA 0.227 4.969 4.740 0.003 0.000 0.308 387 N C -0.101 175.448 175.510 0.066 0.000 1.281 387 N CA 0.622 53.785 53.050 0.189 0.000 1.212 387 N CB 0.470 39.156 38.487 0.331 0.000 1.478 387 N HN 0.541 nan 8.380 nan 0.000 0.548 388 V N -2.523 117.406 119.914 0.025 0.000 3.167 388 V HA 0.664 4.786 4.120 0.003 0.000 0.310 388 V C -0.264 175.758 176.094 -0.120 0.000 1.207 388 V CA -1.156 61.133 62.300 -0.018 0.000 1.059 388 V CB 2.065 33.958 31.823 0.118 0.000 1.079 388 V HN -0.006 nan 8.190 nan 0.000 0.446 389 I N 2.202 122.658 120.570 -0.191 0.000 2.378 389 I HA 0.548 4.720 4.170 0.003 0.000 0.291 389 I C -0.900 175.091 176.117 -0.210 0.000 0.992 389 I CA -0.593 60.502 61.300 -0.342 0.000 1.154 389 I CB 1.671 39.280 38.000 -0.653 0.000 1.315 389 I HN 0.594 nan 8.210 nan 0.000 0.448 390 L N 6.840 127.964 121.223 -0.165 0.000 2.305 390 L HA 0.541 4.883 4.340 0.003 0.000 0.284 390 L C 0.120 176.966 176.870 -0.039 0.000 1.013 390 L CA 0.159 54.950 54.840 -0.083 0.000 0.819 390 L CB 1.601 43.623 42.059 -0.061 0.000 1.227 390 L HN 0.678 nan 8.230 nan 0.000 0.417 391 T N 2.864 117.411 114.554 -0.012 0.000 3.042 391 T HA 0.815 5.167 4.350 0.003 0.000 0.356 391 T C 0.014 174.725 174.700 0.017 0.000 1.233 391 T CA -0.246 61.879 62.100 0.042 0.000 1.038 391 T CB 0.682 69.592 68.868 0.070 0.000 1.089 391 T HN 0.855 nan 8.240 nan 0.000 0.531 392 A N 2.510 125.358 122.820 0.046 0.000 2.331 392 A HA 0.813 5.135 4.320 0.003 0.000 0.283 392 A C 1.054 178.709 177.584 0.118 0.000 1.142 392 A CA -0.264 51.812 52.037 0.065 0.000 0.812 392 A CB 0.650 19.710 19.000 0.100 0.000 1.074 392 A HN 0.968 nan 8.150 nan 0.000 0.497 393 G N 1.367 110.234 108.800 0.112 0.000 2.534 393 G HA2 0.399 4.360 3.960 0.003 0.000 0.224 393 G HA3 0.399 4.360 3.960 0.003 0.000 0.224 393 G C 0.713 175.791 174.900 0.297 0.000 1.822 393 G CA 0.507 45.697 45.100 0.149 0.000 0.805 393 G HN 1.347 nan 8.290 nan 0.000 0.649 394 G N 0.064 108.972 108.800 0.180 0.000 4.403 394 G HA2 0.475 4.437 3.960 0.003 0.000 0.297 394 G HA3 0.475 4.437 3.960 0.003 0.000 0.297 394 G C 0.450 175.440 174.900 0.150 0.000 1.325 394 G CA 0.661 45.895 45.100 0.224 0.000 1.378 394 G HN 0.829 nan 8.290 nan 0.000 0.595 395 G N -0.609 108.269 108.800 0.131 0.000 2.626 395 G HA2 0.396 4.358 3.960 0.003 0.000 0.193 395 G HA3 0.396 4.358 3.960 0.003 0.000 0.193 395 G C 0.971 175.972 174.900 0.167 0.000 1.195 395 G CA 1.117 46.200 45.100 -0.027 0.000 0.864 395 G HN 0.610 nan 8.290 nan 0.000 0.790 396 A N 0.292 123.233 122.820 0.202 0.000 2.011 396 A HA 0.543 4.865 4.320 0.003 0.000 0.204 396 A C 1.743 179.360 177.584 0.055 0.000 1.520 396 A CA 0.390 52.510 52.037 0.137 0.000 0.819 396 A CB -0.389 18.695 19.000 0.140 0.000 1.087 396 A HN 0.081 nan 8.150 nan 0.000 0.526 397 F N 1.267 121.325 119.950 0.179 0.000 2.216 397 F HA 0.014 4.543 4.527 0.003 0.000 0.300 397 F C 2.440 178.333 175.800 0.155 0.000 1.085 397 F CA 1.381 59.466 58.000 0.141 0.000 1.326 397 F CB -0.193 38.858 39.000 0.086 0.000 1.027 397 F HN 0.321 nan 8.300 nan 0.000 0.497 398 G N -2.071 106.936 108.800 0.346 0.000 2.920 398 G HA2 -0.127 3.834 3.960 0.003 0.000 0.208 398 G HA3 -0.127 3.834 3.960 0.003 0.000 0.208 398 G C 0.454 175.442 174.900 0.146 0.000 1.159 398 G CA -0.049 45.230 45.100 0.298 0.000 0.784 398 G HN 0.270 nan 8.290 nan 0.000 0.535 399 H N 0.384 119.500 119.070 0.077 0.000 2.652 399 H HA 0.156 4.714 4.556 0.003 0.000 0.349 399 H C 1.257 176.525 175.328 -0.100 0.000 1.099 399 H CA -0.492 55.511 56.048 -0.075 0.000 1.417 399 H CB 1.075 30.861 29.762 0.040 0.000 1.457 399 H HN 0.036 nan 8.280 nan 0.000 0.568 400 I N 2.871 123.283 120.570 -0.263 0.000 2.423 400 I HA -0.248 3.923 4.170 0.003 0.000 0.254 400 I C 0.682 176.853 176.117 0.090 0.000 1.151 400 I CA 1.460 62.686 61.300 -0.123 0.000 1.421 400 I CB 0.113 37.970 38.000 -0.238 0.000 1.079 400 I HN 0.538 nan 8.210 nan 0.000 0.431 401 D N 1.142 121.785 120.400 0.405 0.000 2.339 401 D HA 0.242 4.884 4.640 0.003 0.000 0.217 401 D C 0.835 177.205 176.300 0.117 0.000 1.050 401 D CA 1.018 55.174 54.000 0.260 0.000 0.856 401 D CB 0.419 41.407 40.800 0.314 0.000 0.922 401 D HN 0.550 nan 8.370 nan 0.000 0.518 402 G N 0.966 109.840 108.800 0.122 0.000 2.592 402 G HA2 -0.179 3.783 3.960 0.003 0.000 0.684 402 G HA3 -0.179 3.783 3.960 0.003 0.000 0.684 402 G C -2.253 172.593 174.900 -0.090 0.000 1.291 402 G CA -0.707 44.404 45.100 0.018 0.000 0.891 402 G HN -0.142 nan 8.290 nan 0.000 0.544 403 P HA 0.040 nan 4.420 nan 0.000 0.218 403 P C 2.082 179.216 177.300 -0.276 0.000 1.149 403 P CA 1.374 64.229 63.100 -0.408 0.000 0.817 403 P CB 0.114 31.266 31.700 -0.912 0.000 0.785 404 V N 0.182 119.958 119.914 -0.231 0.000 2.358 404 V HA -0.228 3.894 4.120 0.003 0.000 0.246 404 V C 2.453 178.401 176.094 -0.243 0.000 1.047 404 V CA 2.248 64.402 62.300 -0.245 0.000 1.035 404 V CB -1.605 30.111 31.823 -0.178 0.000 0.658 404 V HN 0.099 nan 8.190 nan 0.000 0.452 405 A N 0.342 122.996 122.820 -0.276 0.000 1.898 405 A HA -0.046 4.276 4.320 0.003 0.000 0.216 405 A C 2.416 179.683 177.584 -0.529 0.000 1.181 405 A CA 1.810 53.590 52.037 -0.430 0.000 0.620 405 A CB -1.210 17.456 19.000 -0.556 0.000 0.819 405 A HN 0.511 nan 8.150 nan 0.000 0.442 406 G N -0.265 108.280 108.800 -0.425 0.000 2.446 406 G HA2 -0.052 3.909 3.960 0.003 0.000 0.217 406 G HA3 -0.052 3.909 3.960 0.003 0.000 0.217 406 G C 1.794 176.661 174.900 -0.054 0.000 1.168 406 G CA 1.693 46.712 45.100 -0.134 0.000 0.771 406 G HN 0.812 nan 8.290 nan 0.000 0.551 407 A N 0.821 123.581 122.820 -0.100 0.000 1.883 407 A HA -0.097 4.225 4.320 0.003 0.000 0.217 407 A C 2.454 180.009 177.584 -0.048 0.000 1.186 407 A CA 1.932 53.918 52.037 -0.086 0.000 0.624 407 A CB -0.473 18.326 19.000 -0.334 0.000 0.822 407 A HN 0.371 nan 8.150 nan 0.000 0.444 408 R N 0.076 120.525 120.500 -0.085 0.000 2.120 408 R HA -0.106 4.235 4.340 0.003 0.000 0.234 408 R C 2.578 178.911 176.300 0.055 0.000 1.123 408 R CA 1.571 57.661 56.100 -0.016 0.000 0.975 408 R CB -0.341 29.934 30.300 -0.041 0.000 0.866 408 R HN 0.747 nan 8.270 nan 0.000 0.446 409 S N 0.459 116.189 115.700 0.049 0.000 2.423 409 S HA -0.051 4.420 4.470 0.003 0.000 0.231 409 S C 1.949 176.643 174.600 0.156 0.000 1.014 409 S CA 0.716 58.999 58.200 0.138 0.000 0.965 409 S CB -0.216 63.111 63.200 0.212 0.000 0.785 409 S HN 0.219 nan 8.310 nan 0.000 0.495 410 L N 0.797 122.097 121.223 0.129 0.000 2.095 410 L HA 0.077 4.419 4.340 0.003 0.000 0.204 410 L C 3.173 180.181 176.870 0.230 0.000 1.080 410 L CA 1.271 56.199 54.840 0.145 0.000 0.759 410 L CB -0.465 41.656 42.059 0.103 0.000 0.914 410 L HN 0.337 nan 8.230 nan 0.000 0.439 411 R N 0.330 120.957 120.500 0.211 0.000 2.073 411 R HA -0.209 4.133 4.340 0.003 0.000 0.234 411 R C 2.250 178.738 176.300 0.312 0.000 1.134 411 R CA 1.738 58.026 56.100 0.313 0.000 0.952 411 R CB -0.116 30.323 30.300 0.230 0.000 0.850 411 R HN 0.440 nan 8.270 nan 0.000 0.433 412 Q N -0.257 119.670 119.800 0.211 0.000 2.061 412 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 412 Q C 2.167 178.227 176.000 0.101 0.000 0.984 412 Q CA 1.863 57.780 55.803 0.190 0.000 0.846 412 Q CB -0.207 28.674 28.738 0.238 0.000 0.902 412 Q HN 0.435 nan 8.270 nan 0.000 0.421 413 A N 0.377 123.306 122.820 0.181 0.000 1.940 413 A HA -0.205 4.117 4.320 0.003 0.000 0.219 413 A C 1.754 179.505 177.584 0.277 0.000 1.176 413 A CA 1.393 53.542 52.037 0.186 0.000 0.631 413 A CB -0.942 18.165 19.000 0.179 0.000 0.814 413 A HN 0.692 nan 8.150 nan 0.000 0.446 414 W N 0.543 121.972 121.300 0.215 0.000 2.381 414 W HA -0.140 4.522 4.660 0.003 0.000 0.301 414 W C 2.138 178.726 176.519 0.115 0.000 1.205 414 W CA 1.820 59.330 57.345 0.275 0.000 1.285 414 W CB -0.542 29.038 29.460 0.200 0.000 1.133 414 W HN 0.428 nan 8.180 nan 0.000 0.521 415 Q N 0.315 119.784 119.800 -0.553 0.000 2.050 415 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 415 Q C 2.522 178.076 176.000 -0.744 0.000 0.980 415 Q CA 2.347 57.662 55.803 -0.813 0.000 0.840 415 Q CB -0.757 27.677 28.738 -0.506 0.000 0.898 415 Q HN 0.357 nan 8.270 nan 0.000 0.424 416 A N 0.212 122.518 122.820 -0.855 0.000 1.865 416 A HA -0.235 4.086 4.320 0.003 0.000 0.217 416 A C 1.767 179.186 177.584 -0.276 0.000 1.191 416 A CA 1.580 53.165 52.037 -0.754 0.000 0.623 416 A CB -1.218 17.422 19.000 -0.600 0.000 0.826 416 A HN 0.692 nan 8.150 nan 0.000 0.444 417 W N 0.526 121.688 121.300 -0.230 0.000 2.355 417 W HA -0.173 4.488 4.660 0.003 0.000 0.309 417 W C 2.460 178.868 176.519 -0.186 0.000 1.206 417 W CA 2.075 59.374 57.345 -0.076 0.000 1.284 417 W CB -0.194 29.378 29.460 0.187 0.000 1.145 417 W HN 0.325 nan 8.180 nan 0.000 0.502 418 R N 0.420 120.778 120.500 -0.236 0.000 2.094 418 R HA -0.221 4.121 4.340 0.003 0.000 0.239 418 R C 1.645 177.658 176.300 -0.479 0.000 1.137 418 R CA 2.443 58.278 56.100 -0.441 0.000 0.943 418 R CB -0.900 29.029 30.300 -0.619 0.000 0.850 418 R HN 0.086 nan 8.270 nan 0.000 0.433 419 D N -1.160 118.992 120.400 -0.414 0.000 2.264 419 D HA 0.006 4.648 4.640 0.003 0.000 0.208 419 D C 0.981 177.125 176.300 -0.260 0.000 0.966 419 D CA 1.437 55.255 54.000 -0.303 0.000 0.864 419 D CB -0.020 40.619 40.800 -0.267 0.000 0.933 419 D HN 0.632 nan 8.370 nan 0.000 0.499 420 G N -0.119 108.496 108.800 -0.309 0.000 2.149 420 G HA2 -0.238 3.724 3.960 0.003 0.000 0.235 420 G HA3 -0.238 3.724 3.960 0.003 0.000 0.235 420 G C 0.074 174.893 174.900 -0.134 0.000 1.018 420 G CA 0.176 45.128 45.100 -0.247 0.000 0.728 420 G HN 0.271 nan 8.290 nan 0.000 0.508 421 V N 1.785 121.631 119.914 -0.114 0.000 2.427 421 V HA 0.531 4.652 4.120 0.003 0.000 0.286 421 V C -1.455 174.660 176.094 0.035 0.000 1.034 421 V CA -1.730 60.562 62.300 -0.015 0.000 0.893 421 V CB 1.700 33.545 31.823 0.037 0.000 0.982 421 V HN 0.205 nan 8.190 nan 0.000 0.452 422 P HA 0.114 nan 4.420 nan 0.000 0.268 422 P C 0.957 178.376 177.300 0.199 0.000 1.204 422 P CA 0.097 63.287 63.100 0.149 0.000 0.768 422 P CB 1.022 32.809 31.700 0.145 0.000 0.842 423 V N 3.157 123.215 119.914 0.239 0.000 2.490 423 V HA -0.198 3.923 4.120 0.003 0.000 0.250 423 V C 2.221 178.463 176.094 0.246 0.000 1.061 423 V CA 1.572 64.025 62.300 0.255 0.000 1.064 423 V CB -0.816 31.146 31.823 0.232 0.000 0.670 423 V HN 0.485 nan 8.190 nan 0.000 0.461 424 L N -0.204 121.142 121.223 0.204 0.000 2.093 424 L HA -0.130 4.212 4.340 0.003 0.000 0.208 424 L C 2.088 179.007 176.870 0.081 0.000 1.085 424 L CA 1.926 56.825 54.840 0.098 0.000 0.755 424 L CB -1.435 40.688 42.059 0.107 0.000 0.904 424 L HN 0.394 nan 8.230 nan 0.000 0.435 425 D N -1.783 118.698 120.400 0.135 0.000 2.097 425 D HA -0.247 4.395 4.640 0.003 0.000 0.195 425 D C 2.133 178.531 176.300 0.165 0.000 0.989 425 D CA 1.286 55.360 54.000 0.124 0.000 0.827 425 D CB -0.193 40.684 40.800 0.130 0.000 0.966 425 D HN 0.261 nan 8.370 nan 0.000 0.456 426 Y N 0.947 121.305 120.300 0.098 0.000 2.163 426 Y HA -0.169 4.382 4.550 0.003 0.000 0.288 426 Y C 2.370 178.395 175.900 0.209 0.000 1.136 426 Y CA 1.289 59.486 58.100 0.162 0.000 1.147 426 Y CB -0.105 38.424 38.460 0.116 0.000 0.987 426 Y HN -0.042 nan 8.280 nan 0.000 0.509 427 A N 0.374 123.340 122.820 0.243 0.000 2.024 427 A HA -0.212 4.109 4.320 0.003 0.000 0.220 427 A C 2.169 179.744 177.584 -0.016 0.000 1.164 427 A CA 1.639 53.744 52.037 0.114 0.000 0.643 427 A CB -0.537 18.458 19.000 -0.008 0.000 0.806 427 A HN 0.488 nan 8.150 nan 0.000 0.451 428 R N -0.821 119.658 120.500 -0.035 0.000 2.092 428 R HA -0.066 4.276 4.340 0.003 0.000 0.231 428 R C 1.852 178.078 176.300 -0.124 0.000 1.119 428 R CA 1.315 57.369 56.100 -0.075 0.000 0.970 428 R CB -0.161 30.107 30.300 -0.054 0.000 0.864 428 R HN 0.614 nan 8.270 nan 0.000 0.440 429 E N -0.037 120.046 120.200 -0.195 0.000 2.447 429 E HA -0.016 4.335 4.350 0.003 0.000 0.195 429 E C -0.514 175.625 176.600 -0.767 0.000 1.028 429 E CA 0.236 56.384 56.400 -0.421 0.000 0.876 429 E CB 0.425 29.842 29.700 -0.471 0.000 0.885 429 E HN 0.378 nan 8.360 nan 0.000 0.500 430 H N -0.207 118.744 119.070 -0.197 0.000 2.860 430 H HA 0.088 4.646 4.556 0.003 0.000 0.312 430 H C 0.718 176.031 175.328 -0.025 0.000 0.995 430 H CA -0.381 55.590 56.048 -0.129 0.000 1.311 430 H CB 1.615 31.272 29.762 -0.175 0.000 1.478 430 H HN -0.065 nan 8.280 nan 0.000 0.508 431 K N 2.303 122.731 120.400 0.047 0.000 2.097 431 K HA -0.156 4.165 4.320 0.003 0.000 0.206 431 K C 0.904 177.589 176.600 0.141 0.000 1.049 431 K CA 1.771 58.096 56.287 0.065 0.000 0.933 431 K CB 0.285 32.800 32.500 0.025 0.000 0.717 431 K HN 0.435 nan 8.250 nan 0.000 0.442 432 E N 0.847 121.143 120.200 0.161 0.000 2.038 432 E HA -0.195 4.157 4.350 0.003 0.000 0.195 432 E C 1.897 178.698 176.600 0.335 0.000 1.000 432 E CA 1.581 58.105 56.400 0.206 0.000 0.803 432 E CB -0.377 29.366 29.700 0.071 0.000 0.750 432 E HN 0.306 nan 8.360 nan 0.000 0.448 433 L N 0.700 122.090 121.223 0.278 0.000 2.012 433 L HA -0.154 4.188 4.340 0.003 0.000 0.210 433 L C 2.106 179.195 176.870 0.364 0.000 1.073 433 L CA 2.317 57.352 54.840 0.325 0.000 0.748 433 L CB -0.977 41.283 42.059 0.335 0.000 0.891 433 L HN 0.129 nan 8.230 nan 0.000 0.431 434 A N -0.614 122.334 122.820 0.215 0.000 1.908 434 A HA -0.191 4.131 4.320 0.003 0.000 0.218 434 A C 2.252 179.907 177.584 0.117 0.000 1.181 434 A CA 1.558 53.623 52.037 0.048 0.000 0.627 434 A CB -0.545 18.440 19.000 -0.025 0.000 0.818 434 A HN 0.472 nan 8.150 nan 0.000 0.445 435 R N -0.406 120.189 120.500 0.157 0.000 2.280 435 R HA 0.103 4.445 4.340 0.003 0.000 0.207 435 R C 2.101 178.333 176.300 -0.114 0.000 1.043 435 R CA 0.951 57.081 56.100 0.051 0.000 1.006 435 R CB -0.858 29.500 30.300 0.095 0.000 0.885 435 R HN 0.549 nan 8.270 nan 0.000 0.467 436 A N 0.272 123.178 122.820 0.143 0.000 1.968 436 A HA -0.082 4.239 4.320 0.003 0.000 0.217 436 A C 1.681 179.299 177.584 0.056 0.000 1.169 436 A CA 0.785 52.901 52.037 0.131 0.000 0.638 436 A CB -0.426 18.788 19.000 0.357 0.000 0.812 436 A HN 0.113 nan 8.150 nan 0.000 0.446 437 F N 0.620 120.431 119.950 -0.232 0.000 2.134 437 F HA -0.111 4.418 4.527 0.003 0.000 0.299 437 F C 2.386 177.805 175.800 -0.636 0.000 1.097 437 F CA 1.541 59.201 58.000 -0.568 0.000 1.264 437 F CB -0.658 37.844 39.000 -0.830 0.000 1.001 437 F HN 0.325 nan 8.300 nan 0.000 0.479 438 E N -0.338 119.784 120.200 -0.129 0.000 2.150 438 E HA -0.128 4.224 4.350 0.003 0.000 0.193 438 E C 2.235 178.720 176.600 -0.192 0.000 0.985 438 E CA 1.378 57.762 56.400 -0.026 0.000 0.814 438 E CB -0.268 29.451 29.700 0.031 0.000 0.752 438 E HN 0.293 nan 8.360 nan 0.000 0.466 439 S N 0.417 115.869 115.700 -0.414 0.000 2.406 439 S HA -0.049 4.422 4.470 0.003 0.000 0.228 439 S C 0.519 174.543 174.600 -0.960 0.000 1.020 439 S CA 0.823 58.551 58.200 -0.787 0.000 0.965 439 S CB 0.011 62.521 63.200 -1.150 0.000 0.798 439 S HN 0.156 nan 8.310 nan 0.000 0.488 440 F N 1.054 120.922 119.950 -0.136 0.000 2.622 440 F HA 0.387 4.915 4.527 0.003 0.000 0.338 440 F C -2.204 173.498 175.800 -0.163 0.000 1.334 440 F CA -2.317 55.610 58.000 -0.121 0.000 1.179 440 F CB 1.021 39.947 39.000 -0.123 0.000 1.471 440 F HN -0.057 nan 8.300 nan 0.000 0.576 441 P HA -0.074 nan 4.420 nan 0.000 0.219 441 P C 1.813 179.207 177.300 0.155 0.000 1.150 441 P CA 1.353 64.518 63.100 0.108 0.000 0.814 441 P CB 0.296 32.161 31.700 0.274 0.000 0.787 442 G N 0.300 109.176 108.800 0.127 0.000 2.418 442 G HA2 -0.232 3.729 3.960 0.003 0.000 0.217 442 G HA3 -0.232 3.729 3.960 0.003 0.000 0.217 442 G C 1.363 176.310 174.900 0.079 0.000 1.158 442 G CA 0.819 45.985 45.100 0.111 0.000 0.771 442 G HN 0.163 nan 8.290 nan 0.000 0.545 443 D N 0.855 121.283 120.400 0.047 0.000 2.097 443 D HA -0.014 4.628 4.640 0.003 0.000 0.197 443 D C 2.890 179.170 176.300 -0.034 0.000 0.984 443 D CA 1.232 55.223 54.000 -0.014 0.000 0.826 443 D CB -0.377 40.395 40.800 -0.048 0.000 0.973 443 D HN 0.273 nan 8.370 nan 0.000 0.460 444 A N 1.444 124.197 122.820 -0.112 0.000 1.858 444 A HA -0.199 4.123 4.320 0.003 0.000 0.216 444 A C 1.890 179.555 177.584 0.134 0.000 1.190 444 A CA 1.792 53.677 52.037 -0.254 0.000 0.617 444 A CB -0.578 17.774 19.000 -1.081 0.000 0.827 444 A HN 0.046 nan 8.150 nan 0.000 0.443 445 D N -0.764 119.829 120.400 0.320 0.000 2.160 445 D HA -0.216 4.426 4.640 0.003 0.000 0.189 445 D C 2.009 178.454 176.300 0.242 0.000 1.003 445 D CA 1.811 56.056 54.000 0.409 0.000 0.846 445 D CB -0.370 40.615 40.800 0.307 0.000 0.949 445 D HN 0.566 nan 8.370 nan 0.000 0.446 446 Q N -0.008 119.874 119.800 0.137 0.000 2.297 446 Q HA -0.045 4.297 4.340 0.003 0.000 0.204 446 Q C 2.134 178.136 176.000 0.003 0.000 0.962 446 Q CA 0.622 56.462 55.803 0.062 0.000 0.879 446 Q CB 0.221 28.981 28.738 0.037 0.000 0.947 446 Q HN 0.390 nan 8.270 nan 0.000 0.462 447 I N -1.438 119.109 120.570 -0.039 0.000 3.172 447 I HA -0.052 4.119 4.170 0.003 0.000 0.278 447 I C -0.035 175.864 176.117 -0.363 0.000 1.174 447 I CA 0.289 61.436 61.300 -0.255 0.000 1.445 447 I CB 0.496 38.236 38.000 -0.433 0.000 1.175 447 I HN -0.033 nan 8.210 nan 0.000 0.447 448 Y N 1.917 122.280 120.300 0.106 0.000 2.658 448 Y HA 0.375 4.927 4.550 0.003 0.000 0.362 448 Y C -2.597 173.529 175.900 0.378 0.000 1.017 448 Y CA -2.814 55.426 58.100 0.234 0.000 1.134 448 Y CB 0.086 38.737 38.460 0.318 0.000 1.144 448 Y HN -0.084 nan 8.280 nan 0.000 0.655 449 P HA 0.223 nan 4.420 nan 0.000 0.271 449 P C 0.964 178.425 177.300 0.269 0.000 1.226 449 P CA 0.821 64.101 63.100 0.301 0.000 0.765 449 P CB 1.052 32.856 31.700 0.173 0.000 0.835 450 G N 3.251 112.182 108.800 0.218 0.000 2.184 450 G HA2 -0.190 3.772 3.960 0.003 0.000 0.206 450 G HA3 -0.190 3.772 3.960 0.003 0.000 0.206 450 G C 0.898 175.891 174.900 0.155 0.000 0.995 450 G CA 0.067 45.242 45.100 0.125 0.000 0.651 450 G HN 0.615 nan 8.290 nan 0.000 0.511 451 W N 0.983 122.378 121.300 0.159 0.000 2.338 451 W HA -0.078 4.584 4.660 0.003 0.000 0.304 451 W C 1.811 178.336 176.519 0.011 0.000 1.212 451 W CA 1.348 58.775 57.345 0.135 0.000 1.264 451 W CB -0.817 28.858 29.460 0.358 0.000 1.142 451 W HN 0.335 nan 8.180 nan 0.000 0.512 452 R N 1.040 121.187 120.500 -0.588 0.000 2.080 452 R HA -0.179 4.162 4.340 0.003 0.000 0.236 452 R C 2.511 178.636 176.300 -0.291 0.000 1.137 452 R CA 2.418 58.062 56.100 -0.760 0.000 0.943 452 R CB -0.402 29.305 30.300 -0.989 0.000 0.846 452 R HN 0.056 nan 8.270 nan 0.000 0.431 453 K N -0.128 120.149 120.400 -0.205 0.000 2.025 453 K HA -0.083 4.239 4.320 0.003 0.000 0.207 453 K C 1.926 178.489 176.600 -0.062 0.000 1.049 453 K CA 1.390 57.612 56.287 -0.108 0.000 0.933 453 K CB -0.156 32.298 32.500 -0.077 0.000 0.714 453 K HN 0.202 nan 8.250 nan 0.000 0.438 454 A N 0.405 123.209 122.820 -0.027 0.000 1.892 454 A HA -0.180 4.142 4.320 0.003 0.000 0.218 454 A C 1.836 179.398 177.584 -0.036 0.000 1.188 454 A CA 1.596 53.631 52.037 -0.002 0.000 0.631 454 A CB -0.566 18.466 19.000 0.054 0.000 0.822 454 A HN 0.263 nan 8.150 nan 0.000 0.447 455 L N -0.849 120.345 121.223 -0.048 0.000 2.509 455 L HA 0.235 4.576 4.340 0.003 0.000 0.222 455 L C 1.445 178.286 176.870 -0.050 0.000 1.123 455 L CA 0.762 55.558 54.840 -0.075 0.000 0.856 455 L CB -1.272 40.737 42.059 -0.084 0.000 0.985 455 L HN 0.590 nan 8.230 nan 0.000 0.456 456 G N 0.520 109.288 108.800 -0.054 0.000 2.269 456 G HA2 -0.039 3.923 3.960 0.003 0.000 0.237 456 G HA3 -0.039 3.923 3.960 0.003 0.000 0.237 456 G C -0.250 174.622 174.900 -0.046 0.000 0.761 456 G CA 0.527 45.593 45.100 -0.056 0.000 1.141 456 G HN 0.203 nan 8.290 nan 0.000 0.319 457 V N 0.000 119.879 119.914 -0.058 0.000 2.409 457 V HA 0.000 4.122 4.120 0.003 0.000 0.244 457 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 457 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556