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 2poz_1_H DATA FIRST_RESID 3 DATA SEQUENCE LKITGVNIYL LKSGRLHPVL VEISTDEGIT GAGEAGIAYG VGGTAAAGXI DATA SEQUENCE KDLSERFLIG KDPSRIEELW STXYDHSFWA KNGGAIIFAG ISAIEQALWD DATA SEQUENCE IKGKCLGVPV YELFGGKIRD RVRAYANGWY GAADTPDEFA RAVERPLKEG DATA SEQUENCE YGALKFYPLA QRVXXXLQHV TRRSXSAEAI ELAYRRVKAV RDAAGPEIEL DATA SEQUENCE XVDLSGGLTT DETIRFCRKI GELDICFVEE PCDPFDNGAL KVISEQIPLP DATA SEQUENCE IAVGERVYTR FGFRKIFELQ ACGIIQPDIG TAGGLXETKK ICAXAEAYNX DATA SEQUENCE RVAPHVCGSS LIETATLQLE ANITNFXIHE HYPAFKADDG YVEVLENPPS DATA SEQUENCE ISSGYFEXPN GPGLGAVLIK RNIEPYLWAS CT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.876 176.870 0.009 0.000 1.165 3 L CA 0.000 54.844 54.840 0.006 0.000 0.813 3 L CB 0.000 42.062 42.059 0.006 0.000 0.961 4 K N 0.804 121.212 120.400 0.013 0.000 2.427 4 K HA 0.656 4.976 4.320 0.000 0.000 0.252 4 K C -1.541 175.072 176.600 0.021 0.000 0.931 4 K CA -0.635 55.662 56.287 0.017 0.000 0.793 4 K CB 2.288 34.798 32.500 0.016 0.000 1.211 4 K HN 0.580 nan 8.250 nan 0.000 0.426 5 I N 3.878 124.464 120.570 0.027 0.000 2.416 5 I HA 0.023 4.193 4.170 0.000 0.000 0.288 5 I C 1.329 177.464 176.117 0.030 0.000 1.051 5 I CA -0.003 61.317 61.300 0.032 0.000 1.375 5 I CB 1.438 39.463 38.000 0.042 0.000 1.407 5 I HN 0.843 nan 8.210 nan 0.000 0.516 6 T N 1.022 115.594 114.554 0.029 0.000 2.990 6 T HA 0.382 4.732 4.350 0.000 0.000 0.250 6 T C 0.567 175.282 174.700 0.026 0.000 1.041 6 T CA -0.005 62.109 62.100 0.025 0.000 1.010 6 T CB 0.591 69.472 68.868 0.022 0.000 1.003 6 T HN 0.739 nan 8.240 nan 0.000 0.499 7 G N 0.026 108.846 108.800 0.034 0.000 2.579 7 G HA2 0.524 4.484 3.960 0.000 0.000 0.292 7 G HA3 0.524 4.484 3.960 0.000 0.000 0.292 7 G C -2.198 172.731 174.900 0.048 0.000 1.484 7 G CA -0.579 44.542 45.100 0.035 0.000 0.813 7 G HN 0.264 nan 8.290 nan 0.000 0.515 8 V N 0.888 120.830 119.914 0.045 0.000 2.623 8 V HA 0.475 4.595 4.120 0.000 0.000 0.304 8 V C -0.385 175.732 176.094 0.039 0.000 1.054 8 V CA -0.964 61.372 62.300 0.061 0.000 0.882 8 V CB 1.799 33.662 31.823 0.068 0.000 1.002 8 V HN 0.749 nan 8.190 nan 0.000 0.424 9 N N 3.611 122.339 118.700 0.047 0.000 2.362 9 N HA 0.746 5.487 4.740 0.000 0.000 0.298 9 N C -1.408 174.042 175.510 -0.101 0.000 1.048 9 N CA -0.678 52.328 53.050 -0.073 0.000 0.858 9 N CB 2.272 40.708 38.487 -0.085 0.000 1.218 9 N HN 0.464 nan 8.380 nan 0.000 0.488 10 I N 2.540 122.993 120.570 -0.195 0.000 2.433 10 I HA 0.302 4.472 4.170 0.000 0.000 0.292 10 I C -1.101 174.903 176.117 -0.190 0.000 1.001 10 I CA -0.467 60.806 61.300 -0.044 0.000 1.119 10 I CB 0.779 38.866 38.000 0.144 0.000 1.289 10 I HN 0.414 nan 8.210 nan 0.000 0.438 11 Y N 6.077 126.469 120.300 0.154 0.000 2.341 11 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 11 Y C -0.435 175.519 175.900 0.090 0.000 0.965 11 Y CA -0.942 57.259 58.100 0.167 0.000 1.108 11 Y CB 1.722 40.268 38.460 0.142 0.000 1.180 11 Y HN 0.356 nan 8.280 nan 0.000 0.458 12 L N 5.400 126.763 121.223 0.233 0.000 2.313 12 L HA 0.519 4.859 4.340 0.000 0.000 0.273 12 L C -1.508 175.406 176.870 0.073 0.000 1.028 12 L CA -0.564 54.300 54.840 0.040 0.000 0.871 12 L CB -0.209 41.753 42.059 -0.161 0.000 1.242 12 L HN 0.510 nan 8.230 nan 0.000 0.434 13 L N 3.643 124.815 121.223 -0.084 0.000 2.439 13 L HA 0.469 4.809 4.340 0.000 0.000 0.259 13 L C 0.334 176.962 176.870 -0.403 0.000 1.129 13 L CA 0.051 54.592 54.840 -0.498 0.000 0.803 13 L CB 0.530 42.294 42.059 -0.491 0.000 1.161 13 L HN 0.497 nan 8.230 nan 0.000 0.462 14 K N 0.731 120.717 120.400 -0.689 0.000 2.572 14 K HA 0.423 4.743 4.320 0.000 0.000 0.244 14 K C -1.106 175.327 176.600 -0.278 0.000 0.965 14 K CA -0.020 56.111 56.287 -0.260 0.000 0.943 14 K CB 1.026 33.506 32.500 -0.034 0.000 1.154 14 K HN 0.495 nan 8.250 nan 0.000 0.447 15 S N 3.443 119.036 115.700 -0.179 0.000 2.399 15 S HA 0.505 4.975 4.470 0.000 0.000 0.215 15 S C 0.357 174.936 174.600 -0.034 0.000 1.456 15 S CA 0.413 58.531 58.200 -0.136 0.000 1.199 15 S CB 0.357 63.445 63.200 -0.186 0.000 1.063 15 S HN 1.043 nan 8.310 nan 0.000 0.476 16 G N 5.377 114.171 108.800 -0.009 0.000 2.561 16 G HA2 -0.354 3.606 3.960 0.000 0.000 0.289 16 G HA3 -0.354 3.606 3.960 0.000 0.000 0.289 16 G C 0.627 175.470 174.900 -0.094 0.000 1.169 16 G CA 0.400 45.482 45.100 -0.031 0.000 0.980 16 G HN 0.976 nan 8.290 nan 0.000 0.550 17 R N 0.606 120.986 120.500 -0.200 0.000 2.310 17 R HA 0.424 4.764 4.340 0.000 0.000 0.202 17 R C 0.856 177.040 176.300 -0.192 0.000 0.933 17 R CA 0.311 56.285 56.100 -0.211 0.000 1.054 17 R CB -0.237 29.866 30.300 -0.329 0.000 0.985 17 R HN 0.461 nan 8.270 nan 0.000 0.489 18 L N 1.090 122.209 121.223 -0.173 0.000 2.313 18 L HA 0.396 4.737 4.340 0.000 0.000 0.268 18 L C -0.677 176.112 176.870 -0.134 0.000 1.010 18 L CA -1.585 53.145 54.840 -0.183 0.000 0.814 18 L CB 1.733 43.746 42.059 -0.076 0.000 1.304 18 L HN 0.245 nan 8.230 nan 0.000 0.441 19 H N -1.808 117.248 119.070 -0.024 0.000 2.380 19 H HA 0.449 5.005 4.556 0.000 0.000 0.231 19 H C -2.840 172.446 175.328 -0.070 0.000 1.415 19 H CA -2.844 53.161 56.048 -0.071 0.000 1.433 19 H CB -0.248 29.473 29.762 -0.067 0.000 1.544 19 H HN 0.181 nan 8.280 nan 0.000 0.503 20 P HA -0.021 nan 4.420 nan 0.000 0.265 20 P C -0.321 176.996 177.300 0.028 0.000 1.193 20 P CA -0.135 62.976 63.100 0.019 0.000 0.765 20 P CB 1.111 32.802 31.700 -0.015 0.000 0.823 21 V N 5.192 125.130 119.914 0.040 0.000 2.350 21 V HA 0.355 4.475 4.120 0.000 0.000 0.285 21 V C 0.147 176.285 176.094 0.072 0.000 1.014 21 V CA -0.348 61.969 62.300 0.028 0.000 0.831 21 V CB 0.815 32.626 31.823 -0.020 0.000 1.000 21 V HN 0.352 nan 8.190 nan 0.000 0.433 22 L N 4.950 126.254 121.223 0.134 0.000 2.333 22 L HA 0.808 5.148 4.340 0.000 0.000 0.269 22 L C -0.549 176.480 176.870 0.265 0.000 1.010 22 L CA -0.992 53.953 54.840 0.175 0.000 0.818 22 L CB 2.238 44.384 42.059 0.144 0.000 1.306 22 L HN 0.427 nan 8.230 nan 0.000 0.430 23 V N 1.402 121.450 119.914 0.224 0.000 2.823 23 V HA 0.507 4.627 4.120 0.000 0.000 0.312 23 V C -1.208 175.025 176.094 0.231 0.000 1.072 23 V CA -0.207 62.231 62.300 0.229 0.000 0.937 23 V CB 2.312 34.228 31.823 0.155 0.000 1.013 23 V HN 0.907 nan 8.190 nan 0.000 0.430 24 E N 5.445 125.796 120.200 0.252 0.000 2.244 24 E HA 0.477 4.827 4.350 0.000 0.000 0.260 24 E C -1.541 175.150 176.600 0.151 0.000 0.884 24 E CA -0.599 55.927 56.400 0.210 0.000 0.777 24 E CB 1.651 31.526 29.700 0.291 0.000 1.197 24 E HN 0.712 nan 8.360 nan 0.000 0.416 25 I N 3.101 123.740 120.570 0.115 0.000 2.336 25 I HA 0.245 4.415 4.170 0.000 0.000 0.292 25 I C -0.103 176.058 176.117 0.074 0.000 0.991 25 I CA -0.457 60.897 61.300 0.090 0.000 1.227 25 I CB 1.776 39.825 38.000 0.080 0.000 1.366 25 I HN 0.366 nan 8.210 nan 0.000 0.466 26 S N 3.729 119.468 115.700 0.066 0.000 2.509 26 S HA 0.626 5.096 4.470 0.000 0.000 0.297 26 S C 0.049 174.674 174.600 0.041 0.000 1.118 26 S CA -0.683 57.549 58.200 0.053 0.000 1.074 26 S CB 1.875 65.108 63.200 0.054 0.000 1.038 26 S HN 0.755 nan 8.310 nan 0.000 0.498 27 T N -1.464 113.110 114.554 0.034 0.000 2.940 27 T HA 0.422 4.773 4.350 0.000 0.000 0.288 27 T C 0.421 175.134 174.700 0.022 0.000 1.045 27 T CA -0.802 61.314 62.100 0.026 0.000 1.018 27 T CB 1.013 69.894 68.868 0.021 0.000 1.151 27 T HN 0.465 nan 8.240 nan 0.000 0.529 28 D N -0.268 120.143 120.400 0.019 0.000 2.264 28 D HA -0.096 4.544 4.640 0.000 0.000 0.208 28 D C 1.383 177.692 176.300 0.014 0.000 0.966 28 D CA 0.695 54.705 54.000 0.016 0.000 0.864 28 D CB -0.222 40.587 40.800 0.014 0.000 0.933 28 D HN 0.600 nan 8.370 nan 0.000 0.499 29 E N -0.019 120.190 120.200 0.014 0.000 2.427 29 E HA 0.084 4.434 4.350 0.000 0.000 0.196 29 E C 1.638 178.247 176.600 0.014 0.000 1.028 29 E CA 0.858 57.266 56.400 0.012 0.000 0.864 29 E CB 0.098 29.805 29.700 0.011 0.000 0.813 29 E HN 0.555 nan 8.360 nan 0.000 0.514 30 G N 1.426 110.236 108.800 0.017 0.000 2.175 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 30 G C 0.374 175.287 174.900 0.021 0.000 0.982 30 G CA 0.063 45.175 45.100 0.020 0.000 0.641 30 G HN 0.249 nan 8.290 nan 0.000 0.527 31 I N 2.728 123.310 120.570 0.020 0.000 2.416 31 I HA 0.418 4.588 4.170 0.000 0.000 0.288 31 I C 1.091 177.225 176.117 0.028 0.000 1.051 31 I CA 0.401 61.713 61.300 0.020 0.000 1.375 31 I CB 1.131 39.140 38.000 0.015 0.000 1.407 31 I HN 0.298 nan 8.210 nan 0.000 0.516 32 T N 2.180 116.754 114.554 0.032 0.000 2.940 32 T HA 0.781 5.131 4.350 0.000 0.000 0.288 32 T C -0.156 174.572 174.700 0.046 0.000 1.033 32 T CA -0.850 61.276 62.100 0.044 0.000 1.033 32 T CB 2.054 70.952 68.868 0.051 0.000 1.079 32 T HN 0.710 nan 8.240 nan 0.000 0.496 33 G N -0.365 108.470 108.800 0.060 0.000 2.542 33 G HA2 0.721 4.681 3.960 0.000 0.000 0.311 33 G HA3 0.721 4.681 3.960 0.000 0.000 0.311 33 G C -1.147 173.803 174.900 0.083 0.000 1.298 33 G CA -0.918 44.222 45.100 0.067 0.000 0.973 33 G HN 1.091 nan 8.290 nan 0.000 0.487 34 A N 0.273 123.141 122.820 0.081 0.000 2.365 34 A HA 1.008 5.328 4.320 0.000 0.000 0.318 34 A C 0.154 177.798 177.584 0.101 0.000 1.091 34 A CA -0.138 51.951 52.037 0.087 0.000 0.763 34 A CB 1.951 20.985 19.000 0.058 0.000 1.248 34 A HN 1.761 nan 8.150 nan 0.000 0.442 35 G N -0.086 108.782 108.800 0.113 0.000 2.690 35 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 35 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 35 G C -1.511 173.458 174.900 0.116 0.000 1.403 35 G CA -0.405 44.769 45.100 0.123 0.000 0.864 35 G HN 0.857 nan 8.290 nan 0.000 0.480 36 E N -0.190 120.079 120.200 0.114 0.000 2.275 36 E HA 0.622 4.972 4.350 0.000 0.000 0.270 36 E C -0.308 176.356 176.600 0.105 0.000 0.882 36 E CA -0.919 55.542 56.400 0.101 0.000 0.758 36 E CB 1.941 31.694 29.700 0.087 0.000 1.195 36 E HN 0.764 nan 8.360 nan 0.000 0.419 37 A N 2.823 125.694 122.820 0.086 0.000 2.366 37 A HA 0.483 4.803 4.320 0.000 0.000 0.272 37 A C 0.829 178.454 177.584 0.069 0.000 1.135 37 A CA 0.116 52.198 52.037 0.076 0.000 0.804 37 A CB 0.688 19.711 19.000 0.038 0.000 1.064 37 A HN 0.751 nan 8.150 nan 0.000 0.499 38 G N 1.699 110.551 108.800 0.087 0.000 3.352 38 G HA2 0.338 4.298 3.960 0.000 0.000 0.236 38 G HA3 0.338 4.298 3.960 0.000 0.000 0.236 38 G C 0.193 175.079 174.900 -0.023 0.000 1.324 38 G CA 0.029 45.180 45.100 0.084 0.000 1.404 38 G HN 0.561 nan 8.290 nan 0.000 0.542 39 I N 1.242 121.785 120.570 -0.046 0.000 3.207 39 I HA 0.252 4.422 4.170 0.000 0.000 0.343 39 I C 1.415 177.512 176.117 -0.032 0.000 1.378 39 I CA -0.913 60.322 61.300 -0.109 0.000 1.004 39 I CB 0.065 38.032 38.000 -0.055 0.000 1.836 39 I HN 0.166 nan 8.210 nan 0.000 0.513 40 A N 2.016 124.754 122.820 -0.137 0.000 2.123 40 A HA 0.079 4.400 4.320 0.000 0.000 0.214 40 A C 0.739 178.006 177.584 -0.528 0.000 1.152 40 A CA 0.830 52.777 52.037 -0.150 0.000 0.728 40 A CB -0.093 18.916 19.000 0.014 0.000 0.814 40 A HN 0.506 nan 8.150 nan 0.000 0.464 41 Y N -4.346 115.784 120.300 -0.283 0.000 2.665 41 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 41 Y C 0.680 176.585 175.900 0.009 0.000 1.085 41 Y CA -1.404 56.533 58.100 -0.273 0.000 1.096 41 Y CB 0.212 38.628 38.460 -0.074 0.000 1.301 41 Y HN 0.850 nan 8.280 nan 0.000 0.493 42 G N -0.204 108.765 108.800 0.281 0.000 2.642 42 G HA2 -0.072 3.888 3.960 0.000 0.000 0.231 42 G HA3 -0.072 3.888 3.960 0.000 0.000 0.231 42 G C -1.701 173.327 174.900 0.214 0.000 1.338 42 G CA -0.448 44.785 45.100 0.221 0.000 0.883 42 G HN 1.156 nan 8.290 nan 0.000 0.570 43 V N 0.835 120.814 119.914 0.108 0.000 2.357 43 V HA 0.727 4.847 4.120 0.000 0.000 0.284 43 V C 1.106 177.187 176.094 -0.021 0.000 1.018 43 V CA 1.053 63.379 62.300 0.043 0.000 0.841 43 V CB 0.569 32.404 31.823 0.021 0.000 0.991 43 V HN 2.622 nan 8.190 nan 0.000 0.437 44 G N 3.240 111.980 108.800 -0.101 0.000 3.290 44 G HA2 -0.066 3.894 3.960 0.000 0.000 0.220 44 G HA3 -0.066 3.894 3.960 0.000 0.000 0.220 44 G C 0.884 175.659 174.900 -0.209 0.000 0.940 44 G CA 0.259 45.279 45.100 -0.133 0.000 0.884 44 G HN 1.020 nan 8.290 nan 0.000 0.649 45 G N 0.951 109.530 108.800 -0.369 0.000 2.476 45 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 45 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 45 G C 1.673 176.335 174.900 -0.396 0.000 1.164 45 G CA 2.486 47.330 45.100 -0.427 0.000 0.768 45 G HN 0.558 nan 8.290 nan 0.000 0.560 46 T N 1.503 115.817 114.554 -0.398 0.000 2.867 46 T HA 0.094 4.444 4.350 0.000 0.000 0.268 46 T C 2.757 177.223 174.700 -0.390 0.000 1.057 46 T CA 1.339 63.174 62.100 -0.441 0.000 1.136 46 T CB -0.269 68.459 68.868 -0.233 0.000 0.874 46 T HN 0.405 nan 8.240 nan 0.000 0.466 47 A N 1.551 124.219 122.820 -0.253 0.000 1.898 47 A HA 0.198 4.518 4.320 0.000 0.000 0.216 47 A C 2.668 180.133 177.584 -0.199 0.000 1.181 47 A CA 1.691 53.617 52.037 -0.185 0.000 0.620 47 A CB -1.103 17.810 19.000 -0.145 0.000 0.819 47 A HN 0.500 nan 8.150 nan 0.000 0.442 48 A N -0.069 122.624 122.820 -0.212 0.000 1.902 48 A HA 0.150 4.470 4.320 0.000 0.000 0.217 48 A C 2.516 179.975 177.584 -0.210 0.000 1.181 48 A CA 2.145 54.081 52.037 -0.170 0.000 0.623 48 A CB -1.055 17.866 19.000 -0.132 0.000 0.818 48 A HN 1.053 nan 8.150 nan 0.000 0.443 49 A N -0.098 122.487 122.820 -0.392 0.000 1.883 49 A HA 0.258 4.578 4.320 0.000 0.000 0.217 49 A C 1.810 179.177 177.584 -0.363 0.000 1.186 49 A CA 1.480 53.189 52.037 -0.546 0.000 0.624 49 A CB -1.519 16.708 19.000 -1.288 0.000 0.822 49 A HN 0.867 nan 8.150 nan 0.000 0.444 53 K N 1.877 122.353 120.400 0.127 0.000 2.026 53 K HA -0.185 4.135 4.320 0.000 0.000 0.208 53 K C 1.339 177.991 176.600 0.087 0.000 1.048 53 K CA 2.388 58.759 56.287 0.140 0.000 0.929 53 K CB 0.076 32.719 32.500 0.239 0.000 0.713 53 K HN 0.207 nan 8.250 nan 0.000 0.439 54 D N 0.934 121.383 120.400 0.081 0.000 2.117 54 D HA -0.159 4.481 4.640 0.000 0.000 0.197 54 D C 2.055 178.381 176.300 0.043 0.000 0.987 54 D CA 1.038 55.066 54.000 0.047 0.000 0.829 54 D CB -0.155 40.677 40.800 0.053 0.000 0.961 54 D HN 0.252 nan 8.370 nan 0.000 0.460 55 L N 0.659 121.948 121.223 0.110 0.000 2.056 55 L HA -0.138 4.202 4.340 0.000 0.000 0.207 55 L C 2.538 179.525 176.870 0.194 0.000 1.078 55 L CA 0.836 55.812 54.840 0.227 0.000 0.749 55 L CB -0.283 41.906 42.059 0.217 0.000 0.901 55 L HN -0.065 nan 8.230 nan 0.000 0.433 56 S N -0.313 115.460 115.700 0.121 0.000 2.355 56 S HA -0.177 4.293 4.470 0.000 0.000 0.222 56 S C 1.783 176.410 174.600 0.045 0.000 1.031 56 S CA 1.267 59.525 58.200 0.097 0.000 0.993 56 S CB -0.213 63.036 63.200 0.082 0.000 0.859 56 S HN 0.465 nan 8.310 nan 0.000 0.453 57 E N 0.443 120.647 120.200 0.005 0.000 2.268 57 E HA -0.109 4.241 4.350 0.000 0.000 0.195 57 E C 2.147 178.684 176.600 -0.106 0.000 0.995 57 E CA 0.694 57.072 56.400 -0.037 0.000 0.836 57 E CB -0.007 29.670 29.700 -0.038 0.000 0.763 57 E HN 0.161 nan 8.360 nan 0.000 0.491 58 R N -0.210 120.169 120.500 -0.202 0.000 2.175 58 R HA 0.044 4.384 4.340 0.000 0.000 0.202 58 R C 0.931 176.906 176.300 -0.543 0.000 1.018 58 R CA 0.980 56.792 56.100 -0.479 0.000 1.029 58 R CB 0.163 29.971 30.300 -0.821 0.000 0.959 58 R HN 0.063 nan 8.270 nan 0.000 0.480 59 F N -1.285 118.682 119.950 0.027 0.000 2.784 59 F HA 0.342 4.869 4.527 0.000 0.000 0.323 59 F C 1.266 177.086 175.800 0.033 0.000 1.085 59 F CA -0.173 57.847 58.000 0.033 0.000 1.196 59 F CB 0.439 39.463 39.000 0.041 0.000 1.053 59 F HN -0.135 nan 8.300 nan 0.000 0.578 60 L N -0.788 120.545 121.223 0.184 0.000 2.362 60 L HA 0.231 4.571 4.340 0.000 0.000 0.204 60 L C 0.296 177.213 176.870 0.079 0.000 1.060 60 L CA -0.089 54.828 54.840 0.127 0.000 0.827 60 L CB -0.073 42.056 42.059 0.117 0.000 1.027 60 L HN -0.171 nan 8.230 nan 0.000 0.474 61 I N 1.820 122.423 120.570 0.055 0.000 2.828 61 I HA 0.058 4.228 4.170 0.000 0.000 0.292 61 I C 1.358 177.495 176.117 0.032 0.000 1.206 61 I CA 1.082 62.404 61.300 0.036 0.000 1.420 61 I CB -0.148 37.863 38.000 0.018 0.000 1.368 61 I HN 0.407 nan 8.210 nan 0.000 0.556 62 G N 4.313 113.131 108.800 0.030 0.000 2.176 62 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 62 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 62 G C 0.548 175.467 174.900 0.032 0.000 0.979 62 G CA -0.283 44.833 45.100 0.026 0.000 0.641 62 G HN 0.450 nan 8.290 nan 0.000 0.530 63 K N 0.678 121.103 120.400 0.042 0.000 2.087 63 K HA 0.439 4.759 4.320 0.000 0.000 0.255 63 K C -0.500 176.120 176.600 0.033 0.000 0.988 63 K CA -0.742 55.572 56.287 0.045 0.000 0.915 63 K CB 1.117 33.657 32.500 0.067 0.000 1.043 63 K HN 0.192 nan 8.250 nan 0.000 0.457 64 D N 2.856 123.272 120.400 0.027 0.000 2.339 64 D HA 0.084 4.725 4.640 0.000 0.000 0.241 64 D C -1.465 174.838 176.300 0.004 0.000 1.183 64 D CA -2.122 51.886 54.000 0.014 0.000 0.859 64 D CB 0.970 41.777 40.800 0.011 0.000 1.067 64 D HN 0.095 nan 8.370 nan 0.000 0.484 65 P HA -0.152 nan 4.420 nan 0.000 0.228 65 P C 0.982 178.239 177.300 -0.072 0.000 1.151 65 P CA 0.631 63.716 63.100 -0.025 0.000 0.770 65 P CB 0.129 31.819 31.700 -0.016 0.000 0.786 66 S N 0.011 115.674 115.700 -0.062 0.000 2.453 66 S HA -0.044 4.426 4.470 0.000 0.000 0.231 66 S C 1.359 175.894 174.600 -0.107 0.000 1.005 66 S CA 0.062 58.207 58.200 -0.092 0.000 0.949 66 S CB -0.794 62.375 63.200 -0.053 0.000 0.774 66 S HN 0.157 nan 8.310 nan 0.000 0.510 67 R N 1.218 121.680 120.500 -0.065 0.000 4.071 67 R HA 0.446 4.786 4.340 0.000 0.000 0.220 67 R C 0.680 176.950 176.300 -0.051 0.000 1.614 67 R CA -0.153 55.922 56.100 -0.043 0.000 1.505 67 R CB -0.427 29.873 30.300 0.001 0.000 1.384 67 R HN 0.429 nan 8.270 nan 0.000 0.758 68 I N 0.519 121.004 120.570 -0.143 0.000 2.127 68 I HA -0.297 3.873 4.170 0.000 0.000 0.241 68 I C 1.959 178.091 176.117 0.026 0.000 1.075 68 I CA 1.256 62.466 61.300 -0.149 0.000 1.334 68 I CB -0.110 37.584 38.000 -0.510 0.000 1.040 68 I HN 0.409 nan 8.210 nan 0.000 0.405 69 E N 0.699 120.915 120.200 0.027 0.000 2.118 69 E HA -0.284 4.066 4.350 0.000 0.000 0.195 69 E C 2.010 178.699 176.600 0.148 0.000 0.992 69 E CA 1.387 57.845 56.400 0.097 0.000 0.804 69 E CB -0.224 29.510 29.700 0.056 0.000 0.741 69 E HN 0.574 nan 8.360 nan 0.000 0.458 70 E N 0.143 120.403 120.200 0.100 0.000 2.072 70 E HA -0.156 4.194 4.350 0.000 0.000 0.190 70 E C 2.042 178.712 176.600 0.117 0.000 0.982 70 E CA 0.371 56.834 56.400 0.106 0.000 0.803 70 E CB 0.111 29.855 29.700 0.073 0.000 0.755 70 E HN 0.026 nan 8.360 nan 0.000 0.453 71 L N -0.009 121.276 121.223 0.104 0.000 2.046 71 L HA -0.126 4.214 4.340 0.000 0.000 0.208 71 L C 1.945 178.867 176.870 0.086 0.000 1.077 71 L CA 1.614 56.501 54.840 0.078 0.000 0.747 71 L CB -1.101 41.002 42.059 0.074 0.000 0.896 71 L HN 0.379 nan 8.230 nan 0.000 0.432 72 W N -0.546 120.760 121.300 0.011 0.000 2.379 72 W HA -0.230 4.430 4.660 0.000 0.000 0.307 72 W C 3.049 179.602 176.519 0.056 0.000 1.200 72 W CA 2.067 59.443 57.345 0.051 0.000 1.297 72 W CB -0.270 29.244 29.460 0.090 0.000 1.140 72 W HN 0.127 nan 8.180 nan 0.000 0.507 73 S N -0.398 115.561 115.700 0.432 0.000 2.383 73 S HA -0.122 4.348 4.470 0.000 0.000 0.229 73 S C 1.129 175.788 174.600 0.098 0.000 1.030 73 S CA 1.609 59.997 58.200 0.315 0.000 1.002 73 S CB -0.892 62.449 63.200 0.235 0.000 0.829 73 S HN 0.136 nan 8.310 nan 0.000 0.467 77 D N 0.249 120.555 120.400 -0.156 0.000 2.178 77 D HA -0.057 4.583 4.640 0.000 0.000 0.202 77 D C 0.992 176.930 176.300 -0.603 0.000 0.974 77 D CA 1.897 55.647 54.000 -0.416 0.000 0.841 77 D CB -0.095 40.319 40.800 -0.644 0.000 0.953 77 D HN 0.565 nan 8.370 nan 0.000 0.478 78 H N -1.124 117.928 119.070 -0.030 0.000 2.674 78 H HA 0.255 4.811 4.556 0.000 0.000 0.274 78 H C 1.398 176.864 175.328 0.230 0.000 1.121 78 H CA 0.242 56.358 56.048 0.113 0.000 1.132 78 H CB 0.451 30.359 29.762 0.244 0.000 1.606 78 H HN 0.071 nan 8.280 nan 0.000 0.558 79 S N -0.658 115.127 115.700 0.143 0.000 2.503 79 S HA -0.024 4.446 4.470 0.000 0.000 0.217 79 S C 1.305 175.927 174.600 0.036 0.000 0.999 79 S CA 0.232 58.547 58.200 0.191 0.000 0.914 79 S CB 0.090 63.330 63.200 0.068 0.000 0.782 79 S HN 0.390 nan 8.310 nan 0.000 0.520 80 F N 0.337 120.097 119.950 -0.316 0.000 2.545 80 F HA -0.342 4.185 4.527 0.000 0.000 0.690 80 F C 0.631 176.033 175.800 -0.663 0.000 0.488 80 F CA 1.619 59.274 58.000 -0.575 0.000 0.791 80 F CB -1.678 36.815 39.000 -0.846 0.000 1.653 80 F HN 0.338 nan 8.300 nan 0.000 0.266 81 W N 1.044 122.344 121.300 -0.001 0.000 2.825 81 W HA 0.340 5.000 4.660 0.000 0.000 0.243 81 W C 2.189 178.524 176.519 -0.308 0.000 1.293 81 W CA 0.886 58.163 57.345 -0.113 0.000 1.403 81 W CB -0.726 28.710 29.460 -0.039 0.000 1.134 81 W HN 0.362 nan 8.180 nan 0.000 0.666 82 A N 0.639 123.250 122.820 -0.349 0.000 1.968 82 A HA -0.049 4.271 4.320 0.000 0.000 0.217 82 A C 1.179 178.524 177.584 -0.399 0.000 1.169 82 A CA 0.503 52.186 52.037 -0.589 0.000 0.638 82 A CB -0.352 18.176 19.000 -0.787 0.000 0.812 82 A HN 0.116 nan 8.150 nan 0.000 0.446 83 K N 0.865 120.954 120.400 -0.518 0.000 2.382 83 K HA 0.085 4.406 4.320 0.000 0.000 0.286 83 K C 0.091 176.666 176.600 -0.043 0.000 1.062 83 K CA 0.387 56.496 56.287 -0.298 0.000 1.000 83 K CB 0.049 32.304 32.500 -0.409 0.000 0.954 83 K HN 0.375 nan 8.250 nan 0.000 0.470 84 N N 0.914 119.715 118.700 0.170 0.000 2.776 84 N HA -0.142 4.598 4.740 0.000 0.000 0.250 84 N C -0.053 175.610 175.510 0.254 0.000 1.112 84 N CA 0.954 54.130 53.050 0.210 0.000 0.733 84 N CB -0.989 37.569 38.487 0.119 0.000 1.097 84 N HN 0.803 nan 8.380 nan 0.000 0.558 85 G N -1.279 107.727 108.800 0.343 0.000 2.614 85 G HA2 0.504 4.464 3.960 0.000 0.000 0.239 85 G HA3 0.504 4.464 3.960 0.000 0.000 0.239 85 G C 0.796 175.906 174.900 0.351 0.000 1.240 85 G CA 0.018 45.259 45.100 0.236 0.000 0.842 85 G HN 0.464 nan 8.290 nan 0.000 0.584 86 G N -1.032 107.813 108.800 0.075 0.000 2.828 86 G HA2 0.550 4.510 3.960 0.000 0.000 0.244 86 G HA3 0.550 4.510 3.960 0.000 0.000 0.244 86 G C 1.297 175.927 174.900 -0.449 0.000 1.365 86 G CA 0.495 45.533 45.100 -0.104 0.000 1.041 86 G HN 1.020 nan 8.290 nan 0.000 0.560 87 A N -0.755 121.589 122.820 -0.793 0.000 1.940 87 A HA -0.038 4.282 4.320 0.000 0.000 0.219 87 A C 2.293 179.699 177.584 -0.297 0.000 1.176 87 A CA 1.582 53.172 52.037 -0.746 0.000 0.631 87 A CB -0.449 18.312 19.000 -0.398 0.000 0.814 87 A HN 0.403 nan 8.150 nan 0.000 0.446 88 I N -0.711 119.726 120.570 -0.221 0.000 2.193 88 I HA -0.162 4.008 4.170 0.000 0.000 0.240 88 I C 2.414 178.438 176.117 -0.154 0.000 1.084 88 I CA 1.209 62.415 61.300 -0.157 0.000 1.365 88 I CB -1.327 36.585 38.000 -0.147 0.000 1.064 88 I HN 0.383 nan 8.210 nan 0.000 0.410 89 I N 0.898 121.338 120.570 -0.216 0.000 2.226 89 I HA -0.275 3.895 4.170 0.000 0.000 0.245 89 I C 2.289 178.203 176.117 -0.338 0.000 1.100 89 I CA 1.787 62.908 61.300 -0.299 0.000 1.374 89 I CB -0.493 37.245 38.000 -0.436 0.000 1.057 89 I HN 0.016 nan 8.210 nan 0.000 0.413 90 F N 0.076 119.975 119.950 -0.086 0.000 2.558 90 F HA 0.062 4.589 4.527 0.000 0.000 0.298 90 F C 2.358 178.172 175.800 0.022 0.000 1.119 90 F CA 0.612 58.602 58.000 -0.017 0.000 1.451 90 F CB -0.461 38.556 39.000 0.029 0.000 1.091 90 F HN 0.118 nan 8.300 nan 0.000 0.563 91 A N 0.142 123.024 122.820 0.103 0.000 1.930 91 A HA 0.055 4.375 4.320 0.000 0.000 0.215 91 A C 2.480 180.114 177.584 0.082 0.000 1.176 91 A CA 1.412 53.507 52.037 0.096 0.000 0.632 91 A CB -1.326 17.688 19.000 0.023 0.000 0.819 91 A HN 0.363 nan 8.150 nan 0.000 0.445 92 G N 0.118 108.936 108.800 0.030 0.000 2.402 92 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 92 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 92 G C 1.505 176.444 174.900 0.066 0.000 1.162 92 G CA 1.080 46.198 45.100 0.030 0.000 0.777 92 G HN 0.446 nan 8.290 nan 0.000 0.539 93 I N 1.032 121.635 120.570 0.055 0.000 2.315 93 I HA -0.145 4.026 4.170 0.000 0.000 0.248 93 I C 2.963 179.208 176.117 0.214 0.000 1.117 93 I CA 0.908 62.249 61.300 0.069 0.000 1.404 93 I CB -0.119 37.859 38.000 -0.037 0.000 1.071 93 I HN 0.094 nan 8.210 nan 0.000 0.419 94 S N 0.880 116.740 115.700 0.267 0.000 2.368 94 S HA -0.171 4.299 4.470 0.000 0.000 0.225 94 S C 2.277 177.022 174.600 0.242 0.000 1.030 94 S CA 1.342 59.724 58.200 0.302 0.000 0.999 94 S CB -0.367 62.999 63.200 0.276 0.000 0.844 94 S HN 0.542 nan 8.310 nan 0.000 0.459 95 A N 1.545 124.476 122.820 0.184 0.000 1.877 95 A HA -0.064 4.256 4.320 0.000 0.000 0.216 95 A C 2.102 179.788 177.584 0.169 0.000 1.186 95 A CA 1.313 53.446 52.037 0.159 0.000 0.620 95 A CB -0.767 18.306 19.000 0.123 0.000 0.822 95 A HN 0.468 nan 8.150 nan 0.000 0.443 96 I N -0.658 120.010 120.570 0.163 0.000 2.179 96 I HA -0.242 3.928 4.170 0.000 0.000 0.242 96 I C 2.670 178.904 176.117 0.194 0.000 1.088 96 I CA 1.663 63.058 61.300 0.157 0.000 1.357 96 I CB -0.322 37.758 38.000 0.133 0.000 1.051 96 I HN 0.461 nan 8.210 nan 0.000 0.409 97 E N 0.949 121.309 120.200 0.267 0.000 2.085 97 E HA -0.283 4.067 4.350 0.000 0.000 0.194 97 E C 2.119 178.956 176.600 0.395 0.000 0.994 97 E CA 1.659 58.274 56.400 0.360 0.000 0.801 97 E CB -0.043 29.974 29.700 0.529 0.000 0.743 97 E HN 0.566 nan 8.360 nan 0.000 0.453 98 Q N -0.168 119.835 119.800 0.337 0.000 2.061 98 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 98 Q C 2.196 178.346 176.000 0.250 0.000 0.984 98 Q CA 1.770 57.755 55.803 0.304 0.000 0.846 98 Q CB -0.226 28.639 28.738 0.212 0.000 0.902 98 Q HN 0.323 nan 8.270 nan 0.000 0.421 99 A N 0.533 123.466 122.820 0.188 0.000 1.972 99 A HA -0.133 4.187 4.320 0.000 0.000 0.219 99 A C 2.007 179.659 177.584 0.114 0.000 1.169 99 A CA 0.996 53.116 52.037 0.139 0.000 0.635 99 A CB -0.525 18.549 19.000 0.123 0.000 0.810 99 A HN 0.287 nan 8.150 nan 0.000 0.446 100 L N -2.914 118.371 121.223 0.104 0.000 2.109 100 L HA -0.160 4.180 4.340 0.000 0.000 0.207 100 L C 2.491 179.324 176.870 -0.062 0.000 1.086 100 L CA 1.018 55.852 54.840 -0.009 0.000 0.760 100 L CB -0.443 41.572 42.059 -0.073 0.000 0.910 100 L HN 0.596 nan 8.230 nan 0.000 0.437 101 W N 0.417 121.759 121.300 0.070 0.000 2.467 101 W HA -0.172 4.488 4.660 0.000 0.000 0.275 101 W C 2.326 178.834 176.519 -0.017 0.000 1.239 101 W CA 0.873 58.237 57.345 0.032 0.000 1.266 101 W CB -0.119 29.361 29.460 0.032 0.000 1.112 101 W HN 0.195 nan 8.180 nan 0.000 0.576 102 D N 0.425 120.946 120.400 0.201 0.000 2.097 102 D HA -0.174 4.466 4.640 0.000 0.000 0.195 102 D C 1.906 178.243 176.300 0.062 0.000 0.989 102 D CA 1.503 55.565 54.000 0.103 0.000 0.827 102 D CB -0.302 40.551 40.800 0.090 0.000 0.966 102 D HN 0.092 nan 8.370 nan 0.000 0.456 103 I N 0.148 120.748 120.570 0.049 0.000 2.179 103 I HA -0.224 3.946 4.170 0.000 0.000 0.242 103 I C 2.526 178.648 176.117 0.007 0.000 1.088 103 I CA 0.988 62.300 61.300 0.020 0.000 1.357 103 I CB -0.269 37.736 38.000 0.008 0.000 1.051 103 I HN 0.038 nan 8.210 nan 0.000 0.409 104 K N 1.172 121.569 120.400 -0.005 0.000 2.057 104 K HA -0.162 4.158 4.320 0.000 0.000 0.207 104 K C 2.126 178.746 176.600 0.033 0.000 1.049 104 K CA 1.669 57.951 56.287 -0.009 0.000 0.931 104 K CB -0.395 32.066 32.500 -0.065 0.000 0.714 104 K HN 0.366 nan 8.250 nan 0.000 0.440 105 G N 1.204 110.039 108.800 0.058 0.000 2.422 105 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 105 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 105 G C 1.291 176.185 174.900 -0.012 0.000 1.146 105 G CA 0.822 45.930 45.100 0.012 0.000 0.769 105 G HN 0.305 nan 8.290 nan 0.000 0.547 106 K N -0.466 119.932 120.400 -0.002 0.000 2.057 106 K HA -0.045 4.275 4.320 0.000 0.000 0.206 106 K C 2.598 179.195 176.600 -0.004 0.000 1.050 106 K CA 1.048 57.332 56.287 -0.006 0.000 0.935 106 K CB -0.376 32.125 32.500 0.003 0.000 0.715 106 K HN 0.298 nan 8.250 nan 0.000 0.439 107 C N 0.913 120.213 119.300 0.000 0.000 2.413 107 C HA -0.073 4.387 4.460 0.000 0.000 0.277 107 C C 2.185 177.175 174.990 0.000 0.000 1.265 107 C CA 0.684 59.702 59.018 0.000 0.000 1.752 107 C CB -0.686 27.053 27.740 -0.002 0.000 1.998 107 C HN 0.395 nan 8.230 nan 0.000 0.489 108 L N 0.163 121.387 121.223 0.001 0.000 2.607 108 L HA 0.223 4.563 4.340 0.000 0.000 0.228 108 L C 1.748 178.611 176.870 -0.011 0.000 1.123 108 L CA 0.763 55.604 54.840 0.001 0.000 0.890 108 L CB -0.741 41.325 42.059 0.011 0.000 1.103 108 L HN 0.468 nan 8.230 nan 0.000 0.468 109 G N 1.704 110.493 108.800 -0.017 0.000 2.249 109 G HA2 -0.238 3.722 3.960 0.000 0.000 0.273 109 G HA3 -0.238 3.722 3.960 0.000 0.000 0.273 109 G C 0.076 174.948 174.900 -0.047 0.000 1.036 109 G CA 0.538 45.622 45.100 -0.026 0.000 0.824 109 G HN 0.352 nan 8.290 nan 0.000 0.504 110 V N -4.818 115.054 119.914 -0.071 0.000 3.159 110 V HA 0.925 5.045 4.120 0.000 0.000 0.308 110 V C -2.671 173.293 176.094 -0.216 0.000 1.190 110 V CA -2.930 59.295 62.300 -0.125 0.000 1.037 110 V CB 2.197 33.957 31.823 -0.106 0.000 1.060 110 V HN 0.011 nan 8.190 nan 0.000 0.437 111 P HA 0.274 nan 4.420 nan 0.000 0.272 111 P C 1.040 177.991 177.300 -0.582 0.000 1.223 111 P CA -0.001 62.730 63.100 -0.614 0.000 0.784 111 P CB 0.977 31.897 31.700 -1.300 0.000 0.923 112 V N 2.101 121.728 119.914 -0.478 0.000 2.380 112 V HA -0.291 3.829 4.120 0.000 0.000 0.251 112 V C 1.993 177.690 176.094 -0.662 0.000 1.063 112 V CA 2.208 64.201 62.300 -0.511 0.000 1.055 112 V CB -1.729 29.755 31.823 -0.565 0.000 0.657 112 V HN 0.639 nan 8.190 nan 0.000 0.455 113 Y N 0.414 120.462 120.300 -0.421 0.000 2.384 113 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 113 Y C 2.200 178.020 175.900 -0.132 0.000 1.152 113 Y CA 1.076 58.999 58.100 -0.296 0.000 1.258 113 Y CB -0.882 37.475 38.460 -0.172 0.000 0.979 113 Y HN 0.205 nan 8.280 nan 0.000 0.549 114 E N 1.151 121.284 120.200 -0.111 0.000 2.072 114 E HA -0.076 4.274 4.350 0.000 0.000 0.190 114 E C 2.232 178.855 176.600 0.038 0.000 0.982 114 E CA 1.098 57.510 56.400 0.019 0.000 0.803 114 E CB -0.403 29.248 29.700 -0.081 0.000 0.755 114 E HN 0.605 nan 8.360 nan 0.000 0.453 115 L N -0.143 121.072 121.223 -0.015 0.000 2.083 115 L HA -0.132 4.208 4.340 0.000 0.000 0.209 115 L C 2.126 179.149 176.870 0.255 0.000 1.083 115 L CA 0.775 55.684 54.840 0.115 0.000 0.752 115 L CB -0.449 41.707 42.059 0.162 0.000 0.899 115 L HN 0.039 nan 8.230 nan 0.000 0.433 116 F N 0.422 120.330 119.950 -0.069 0.000 2.771 116 F HA 0.123 4.650 4.527 0.000 0.000 0.299 116 F C 1.763 177.537 175.800 -0.043 0.000 1.177 116 F CA 0.684 58.620 58.000 -0.106 0.000 1.450 116 F CB -0.751 38.153 39.000 -0.159 0.000 1.114 116 F HN 0.243 nan 8.300 nan 0.000 0.587 117 G N -0.928 107.978 108.800 0.178 0.000 2.164 117 G HA2 0.236 4.196 3.960 0.000 0.000 0.154 117 G HA3 0.236 4.196 3.960 0.000 0.000 0.154 117 G C 0.554 175.511 174.900 0.095 0.000 1.014 117 G CA -0.092 45.069 45.100 0.103 0.000 0.683 117 G HN 0.957 nan 8.290 nan 0.000 0.500 118 G N -0.328 108.554 108.800 0.136 0.000 2.757 118 G HA2 0.328 4.288 3.960 0.000 0.000 0.638 118 G HA3 0.328 4.288 3.960 0.000 0.000 0.638 118 G C -0.092 174.858 174.900 0.082 0.000 1.344 118 G CA 0.299 45.481 45.100 0.137 0.000 0.855 118 G HN 1.498 nan 8.290 nan 0.000 0.537 119 K N -0.928 119.467 120.400 -0.008 0.000 2.095 119 K HA 0.804 5.124 4.320 0.000 0.000 0.252 119 K C 0.666 177.198 176.600 -0.113 0.000 0.977 119 K CA -0.850 55.324 56.287 -0.188 0.000 0.900 119 K CB 1.921 34.175 32.500 -0.409 0.000 1.060 119 K HN 0.435 nan 8.250 nan 0.000 0.449 120 I N -0.376 120.115 120.570 -0.131 0.000 4.323 120 I HA 0.053 4.223 4.170 0.000 0.000 0.328 120 I C 0.264 176.334 176.117 -0.078 0.000 1.310 120 I CA -0.387 60.867 61.300 -0.075 0.000 1.186 120 I CB 0.384 38.356 38.000 -0.047 0.000 1.130 120 I HN 0.659 nan 8.210 nan 0.000 0.411 121 R N -0.210 120.212 120.500 -0.130 0.000 2.680 121 R HA 0.375 4.715 4.340 0.000 0.000 0.269 121 R C -1.083 175.124 176.300 -0.155 0.000 1.026 121 R CA -0.720 55.315 56.100 -0.108 0.000 0.889 121 R CB 1.451 31.703 30.300 -0.080 0.000 1.241 121 R HN -0.242 nan 8.270 nan 0.000 0.463 122 D N 0.742 121.079 120.400 -0.106 0.000 2.367 122 D HA 0.052 4.692 4.640 0.000 0.000 0.207 122 D C 0.104 176.356 176.300 -0.079 0.000 1.034 122 D CA 0.589 54.525 54.000 -0.107 0.000 0.861 122 D CB 0.535 41.292 40.800 -0.073 0.000 0.943 122 D HN 0.517 nan 8.370 nan 0.000 0.515 123 R N -0.469 120.005 120.500 -0.044 0.000 2.734 123 R HA 0.551 4.891 4.340 0.000 0.000 0.271 123 R C -1.348 175.009 176.300 0.095 0.000 1.021 123 R CA -0.934 55.184 56.100 0.032 0.000 0.893 123 R CB 1.577 31.919 30.300 0.070 0.000 1.244 123 R HN -0.161 nan 8.270 nan 0.000 0.464 124 V N -1.462 118.544 119.914 0.152 0.000 2.789 124 V HA 0.632 4.752 4.120 0.000 0.000 0.311 124 V C -0.261 175.915 176.094 0.137 0.000 1.073 124 V CA -1.187 61.229 62.300 0.194 0.000 0.921 124 V CB 1.827 33.660 31.823 0.018 0.000 1.009 124 V HN 0.922 nan 8.190 nan 0.000 0.426 125 R N 2.349 122.850 120.500 0.002 0.000 2.615 125 R HA 0.785 5.125 4.340 0.000 0.000 0.270 125 R C -0.091 176.175 176.300 -0.056 0.000 1.081 125 R CA 0.481 56.267 56.100 -0.524 0.000 1.154 125 R CB 1.251 31.271 30.300 -0.467 0.000 1.063 125 R HN 1.264 nan 8.270 nan 0.000 0.519 126 A N 2.321 125.090 122.820 -0.085 0.000 2.515 126 A HA 0.502 4.822 4.320 0.000 0.000 0.296 126 A C -1.718 175.995 177.584 0.215 0.000 1.094 126 A CA -0.787 51.347 52.037 0.160 0.000 0.718 126 A CB 1.069 20.272 19.000 0.339 0.000 1.307 126 A HN 0.721 nan 8.150 nan 0.000 0.408 127 Y N -0.804 119.603 120.300 0.178 0.000 2.528 127 Y HA 0.828 5.378 4.550 0.000 0.000 0.335 127 Y C 0.088 175.955 175.900 -0.056 0.000 1.093 127 Y CA -1.319 56.828 58.100 0.077 0.000 1.134 127 Y CB 1.069 39.537 38.460 0.014 0.000 1.253 127 Y HN 0.888 nan 8.280 nan 0.000 0.478 128 A N 2.862 125.636 122.820 -0.077 0.000 2.306 128 A HA 0.568 4.888 4.320 0.000 0.000 0.314 128 A C -0.779 176.899 177.584 0.158 0.000 1.164 128 A CA -0.634 51.165 52.037 -0.396 0.000 0.822 128 A CB 0.458 18.844 19.000 -1.023 0.000 1.130 128 A HN 0.817 nan 8.150 nan 0.000 0.496 129 N N -0.230 118.438 118.700 -0.052 0.000 2.262 129 N HA 0.542 5.282 4.740 0.000 0.000 0.295 129 N C 0.589 176.003 175.510 -0.160 0.000 1.161 129 N CA 0.634 53.645 53.050 -0.065 0.000 0.767 129 N CB 1.930 39.998 38.487 -0.698 0.000 1.499 129 N HN 1.435 nan 8.380 nan 0.000 0.476 130 G N 1.304 109.917 108.800 -0.310 0.000 2.205 130 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 130 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 130 G C 1.101 175.504 174.900 -0.829 0.000 0.980 130 G CA 0.718 45.474 45.100 -0.572 0.000 0.632 130 G HN 0.712 nan 8.290 nan 0.000 0.533 131 W N 1.099 122.044 121.300 -0.591 0.000 2.374 131 W HA -0.069 4.591 4.660 0.000 0.000 0.288 131 W C 1.998 178.293 176.519 -0.374 0.000 1.218 131 W CA 1.403 58.529 57.345 -0.364 0.000 1.245 131 W CB -1.490 27.840 29.460 -0.216 0.000 1.126 131 W HN 0.672 nan 8.180 nan 0.000 0.545 132 Y N 1.435 121.258 120.300 -0.795 0.000 2.465 132 Y HA 0.232 4.782 4.550 0.000 0.000 0.289 132 Y C 2.016 177.628 175.900 -0.479 0.000 1.150 132 Y CA 0.196 57.791 58.100 -0.841 0.000 1.293 132 Y CB -1.627 36.150 38.460 -1.137 0.000 0.977 132 Y HN 0.121 nan 8.280 nan 0.000 0.556 133 G N 1.268 109.818 108.800 -0.416 0.000 2.685 133 G HA2 -0.394 3.566 3.960 0.000 0.000 0.329 133 G HA3 -0.394 3.566 3.960 0.000 0.000 0.329 133 G C 1.091 175.966 174.900 -0.043 0.000 1.271 133 G CA 1.405 46.401 45.100 -0.172 0.000 1.003 133 G HN 1.220 nan 8.290 nan 0.000 0.549 134 A N 0.497 123.270 122.820 -0.078 0.000 2.507 134 A HA 0.769 5.089 4.320 0.000 0.000 0.270 134 A C 1.260 178.776 177.584 -0.114 0.000 1.318 134 A CA 1.441 53.441 52.037 -0.061 0.000 0.924 134 A CB -0.660 18.314 19.000 -0.044 0.000 1.061 134 A HN 2.320 nan 8.150 nan 0.000 0.516 135 A N -0.205 122.461 122.820 -0.257 0.000 2.540 135 A HA 0.323 4.643 4.320 0.000 0.000 0.239 135 A C 0.904 178.368 177.584 -0.199 0.000 1.061 135 A CA 0.748 52.549 52.037 -0.392 0.000 0.758 135 A CB 0.208 18.624 19.000 -0.974 0.000 0.991 135 A HN 0.423 nan 8.150 nan 0.000 0.502 136 D N -0.094 120.324 120.400 0.031 0.000 2.871 136 D HA 0.029 4.669 4.640 0.000 0.000 0.291 136 D C 1.044 177.505 176.300 0.267 0.000 1.150 136 D CA 1.389 55.495 54.000 0.176 0.000 0.999 136 D CB -0.002 40.843 40.800 0.075 0.000 1.452 136 D HN 0.691 nan 8.370 nan 0.000 0.465 137 T N -0.696 113.971 114.554 0.188 0.000 2.849 137 T HA 0.329 4.679 4.350 0.000 0.000 0.284 137 T C -1.847 173.001 174.700 0.247 0.000 1.004 137 T CA -1.164 61.035 62.100 0.165 0.000 1.021 137 T CB 1.775 70.702 68.868 0.097 0.000 1.013 137 T HN -0.228 nan 8.240 nan 0.000 0.527 138 P HA -0.073 nan 4.420 nan 0.000 0.215 138 P C 1.129 178.524 177.300 0.159 0.000 1.153 138 P CA 1.129 64.306 63.100 0.128 0.000 0.853 138 P CB -0.028 31.698 31.700 0.044 0.000 0.788 139 D N -0.344 120.124 120.400 0.113 0.000 2.117 139 D HA -0.187 4.453 4.640 0.000 0.000 0.197 139 D C 1.745 178.103 176.300 0.097 0.000 0.987 139 D CA 1.277 55.330 54.000 0.087 0.000 0.829 139 D CB -0.317 40.519 40.800 0.059 0.000 0.961 139 D HN 0.202 nan 8.370 nan 0.000 0.460 140 E N -1.089 119.171 120.200 0.100 0.000 2.106 140 E HA -0.148 4.202 4.350 0.000 0.000 0.192 140 E C 2.015 178.632 176.600 0.028 0.000 0.984 140 E CA 0.550 56.975 56.400 0.042 0.000 0.806 140 E CB -0.227 29.474 29.700 0.002 0.000 0.750 140 E HN 0.365 nan 8.360 nan 0.000 0.458 141 F N 1.136 121.101 119.950 0.026 0.000 2.146 141 F HA -0.148 4.379 4.527 0.000 0.000 0.298 141 F C 2.467 178.316 175.800 0.082 0.000 1.096 141 F CA 1.220 59.236 58.000 0.028 0.000 1.275 141 F CB -0.298 38.682 39.000 -0.034 0.000 1.008 141 F HN -0.008 nan 8.300 nan 0.000 0.480 142 A N -0.202 122.753 122.820 0.226 0.000 1.933 142 A HA -0.153 4.167 4.320 0.000 0.000 0.218 142 A C 2.295 179.939 177.584 0.099 0.000 1.175 142 A CA 1.180 53.294 52.037 0.130 0.000 0.628 142 A CB -0.414 18.632 19.000 0.078 0.000 0.814 142 A HN 0.136 nan 8.150 nan 0.000 0.444 143 R N -0.280 120.272 120.500 0.088 0.000 2.092 143 R HA -0.026 4.314 4.340 0.000 0.000 0.231 143 R C 2.220 178.563 176.300 0.073 0.000 1.119 143 R CA 1.344 57.479 56.100 0.058 0.000 0.970 143 R CB -1.139 29.184 30.300 0.038 0.000 0.864 143 R HN 0.516 nan 8.270 nan 0.000 0.440 144 A N 0.986 123.878 122.820 0.120 0.000 2.168 144 A HA -0.053 4.267 4.320 0.000 0.000 0.215 144 A C 2.193 179.930 177.584 0.256 0.000 1.152 144 A CA 1.098 53.252 52.037 0.194 0.000 0.716 144 A CB -0.430 18.685 19.000 0.191 0.000 0.794 144 A HN 0.203 nan 8.150 nan 0.000 0.465 145 V N -2.307 117.686 119.914 0.132 0.000 2.809 145 V HA -0.184 3.936 4.120 0.000 0.000 0.256 145 V C 1.704 177.709 176.094 -0.148 0.000 1.080 145 V CA 1.936 64.123 62.300 -0.189 0.000 1.102 145 V CB -0.834 30.854 31.823 -0.225 0.000 0.705 145 V HN 0.589 nan 8.190 nan 0.000 0.475 146 E N 1.090 121.264 120.200 -0.044 0.000 2.021 146 E HA -0.283 4.067 4.350 0.000 0.000 0.200 146 E C 2.351 178.934 176.600 -0.027 0.000 1.015 146 E CA 1.995 58.375 56.400 -0.034 0.000 0.824 146 E CB -0.359 29.337 29.700 -0.006 0.000 0.762 146 E HN 0.641 nan 8.360 nan 0.000 0.454 147 R N 0.780 121.281 120.500 0.002 0.000 2.122 147 R HA -0.170 4.170 4.340 0.000 0.000 0.236 147 R C -0.560 175.759 176.300 0.032 0.000 1.129 147 R CA 2.662 58.776 56.100 0.023 0.000 0.925 147 R CB -1.215 29.113 30.300 0.047 0.000 0.850 147 R HN 0.164 nan 8.270 nan 0.000 0.431 148 P HA -0.192 nan 4.420 nan 0.000 0.215 148 P C 1.526 178.885 177.300 0.099 0.000 1.157 148 P CA 1.608 64.742 63.100 0.057 0.000 0.868 148 P CB -0.219 31.331 31.700 -0.249 0.000 0.788 149 L N -0.438 120.756 121.223 -0.049 0.000 2.042 149 L HA -0.161 4.179 4.340 0.000 0.000 0.210 149 L C 2.718 179.577 176.870 -0.019 0.000 1.076 149 L CA 1.829 56.644 54.840 -0.042 0.000 0.749 149 L CB -0.940 41.065 42.059 -0.090 0.000 0.893 149 L HN -0.014 nan 8.230 nan 0.000 0.432 150 K N 0.172 120.563 120.400 -0.014 0.000 2.147 150 K HA -0.151 4.169 4.320 0.000 0.000 0.205 150 K C 1.628 178.215 176.600 -0.021 0.000 1.049 150 K CA 1.102 57.379 56.287 -0.016 0.000 0.936 150 K CB -0.069 32.426 32.500 -0.008 0.000 0.722 150 K HN 0.400 nan 8.250 nan 0.000 0.446 151 E N -0.329 119.872 120.200 0.001 0.000 2.511 151 E HA -0.003 4.348 4.350 0.000 0.000 0.196 151 E C 0.770 177.258 176.600 -0.188 0.000 1.066 151 E CA 0.341 56.715 56.400 -0.043 0.000 0.871 151 E CB 0.311 30.046 29.700 0.058 0.000 0.863 151 E HN 0.515 nan 8.360 nan 0.000 0.520 152 G N 0.775 109.488 108.800 -0.146 0.000 2.176 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 152 G C -0.175 174.583 174.900 -0.237 0.000 0.986 152 G CA -0.391 44.591 45.100 -0.196 0.000 0.643 152 G HN 0.223 nan 8.290 nan 0.000 0.522 153 Y N 0.628 120.877 120.300 -0.086 0.000 2.425 153 Y HA 0.421 4.971 4.550 0.000 0.000 0.331 153 Y C 1.706 177.548 175.900 -0.096 0.000 1.157 153 Y CA 1.139 59.181 58.100 -0.098 0.000 1.372 153 Y CB 1.459 39.854 38.460 -0.109 0.000 1.253 153 Y HN 0.104 nan 8.280 nan 0.000 0.536 154 G N 1.226 110.067 108.800 0.069 0.000 3.159 154 G HA2 0.481 4.441 3.960 0.000 0.000 0.232 154 G HA3 0.481 4.441 3.960 0.000 0.000 0.232 154 G C -0.125 174.783 174.900 0.014 0.000 1.116 154 G CA 0.446 45.557 45.100 0.019 0.000 0.767 154 G HN 0.746 nan 8.290 nan 0.000 0.547 155 A N 0.108 122.959 122.820 0.052 0.000 2.515 155 A HA 0.820 5.140 4.320 0.000 0.000 0.298 155 A C -1.424 176.162 177.584 0.003 0.000 1.059 155 A CA -0.495 51.554 52.037 0.020 0.000 0.698 155 A CB 1.414 20.452 19.000 0.064 0.000 1.289 155 A HN 0.169 nan 8.150 nan 0.000 0.404 156 L N 1.041 122.240 121.223 -0.040 0.000 2.422 156 L HA 0.647 4.987 4.340 0.000 0.000 0.264 156 L C -0.323 176.716 176.870 0.282 0.000 0.984 156 L CA -0.650 54.215 54.840 0.042 0.000 0.819 156 L CB 2.466 44.361 42.059 -0.274 0.000 1.330 156 L HN 0.816 nan 8.230 nan 0.000 0.410 157 K N 2.685 123.408 120.400 0.539 0.000 2.318 157 K HA 0.822 5.142 4.320 0.000 0.000 0.249 157 K C -1.543 175.502 176.600 0.743 0.000 0.942 157 K CA -0.453 56.050 56.287 0.360 0.000 0.808 157 K CB 2.048 34.534 32.500 -0.023 0.000 1.189 157 K HN 0.494 nan 8.250 nan 0.000 0.428 158 F N 0.028 120.092 119.950 0.191 0.000 2.741 158 F HA 0.407 4.934 4.527 0.000 0.000 0.311 158 F C -2.031 173.758 175.800 -0.019 0.000 1.149 158 F CA -1.324 56.689 58.000 0.023 0.000 0.930 158 F CB 0.829 39.849 39.000 0.032 0.000 1.312 158 F HN 0.339 nan 8.300 nan 0.000 0.450 159 Y N 4.860 124.995 120.300 -0.277 0.000 2.587 159 Y HA 0.477 5.027 4.550 0.000 0.000 0.328 159 Y C -2.040 173.740 175.900 -0.199 0.000 0.980 159 Y CA -3.649 54.286 58.100 -0.275 0.000 1.272 159 Y CB 1.066 39.394 38.460 -0.220 0.000 1.094 159 Y HN 0.428 nan 8.280 nan 0.000 0.503 160 P HA -0.102 nan 4.420 nan 0.000 0.226 160 P C 0.813 178.039 177.300 -0.124 0.000 1.153 160 P CA 1.187 64.262 63.100 -0.041 0.000 0.777 160 P CB 0.585 32.304 31.700 0.033 0.000 0.794 161 L N -2.062 119.093 121.223 -0.113 0.000 2.554 161 L HA 0.284 4.624 4.340 0.000 0.000 0.225 161 L C 1.561 178.069 176.870 -0.603 0.000 1.104 161 L CA -0.171 54.499 54.840 -0.284 0.000 0.866 161 L CB -0.359 41.696 42.059 -0.007 0.000 1.047 161 L HN -0.117 nan 8.230 nan 0.000 0.468 162 A N 0.771 122.903 122.820 -1.146 0.000 2.274 162 A HA 0.698 5.018 4.320 0.000 0.000 0.297 162 A C -0.487 176.894 177.584 -0.338 0.000 1.191 162 A CA -0.275 51.258 52.037 -0.839 0.000 0.889 162 A CB 0.734 19.075 19.000 -1.099 0.000 1.294 162 A HN 0.255 nan 8.150 nan 0.000 0.506 163 Q N -0.602 119.080 119.800 -0.196 0.000 2.386 163 Q HA 0.475 4.815 4.340 0.000 0.000 0.274 163 Q C -1.176 174.794 176.000 -0.049 0.000 1.011 163 Q CA -1.091 54.664 55.803 -0.081 0.000 0.867 163 Q CB 1.369 30.072 28.738 -0.058 0.000 1.409 163 Q HN 0.594 nan 8.270 nan 0.000 0.395 164 R N 0.849 121.339 120.500 -0.018 0.000 2.570 164 R HA 0.513 4.853 4.340 0.000 0.000 0.277 164 R C -0.908 175.380 176.300 -0.020 0.000 1.039 164 R CA 0.159 56.254 56.100 -0.007 0.000 1.065 164 R CB 0.689 30.991 30.300 0.002 0.000 0.964 164 R HN 0.590 nan 8.270 nan 0.000 0.428 170 Q N 3.347 123.074 119.800 -0.121 0.000 2.290 170 Q HA 0.491 4.831 4.340 0.000 0.000 0.259 170 Q C -0.746 175.199 176.000 -0.092 0.000 0.941 170 Q CA -0.487 55.218 55.803 -0.164 0.000 0.912 170 Q CB 0.982 29.666 28.738 -0.090 0.000 1.244 170 Q HN 0.753 nan 8.270 nan 0.000 0.441 171 H N 0.547 119.618 119.070 0.002 0.000 2.408 171 H HA 0.270 4.826 4.556 0.000 0.000 0.345 171 H C -0.006 175.323 175.328 0.002 0.000 1.547 171 H CA -1.231 54.836 56.048 0.033 0.000 1.447 171 H CB 0.685 30.601 29.762 0.258 0.000 1.686 171 H HN 0.337 nan 8.280 nan 0.000 0.625 172 V N 1.152 121.184 119.914 0.197 0.000 2.694 172 V HA -0.079 4.041 4.120 0.000 0.000 0.306 172 V C 0.455 176.591 176.094 0.070 0.000 1.054 172 V CA 0.615 62.967 62.300 0.085 0.000 1.161 172 V CB 0.644 32.514 31.823 0.079 0.000 0.916 172 V HN 0.676 nan 8.190 nan 0.000 0.490 173 T N 6.462 121.035 114.554 0.031 0.000 2.744 173 T HA 0.379 4.729 4.350 0.000 0.000 0.291 173 T C 0.592 175.305 174.700 0.022 0.000 0.957 173 T CA -0.433 61.683 62.100 0.026 0.000 1.002 173 T CB 0.244 69.118 68.868 0.010 0.000 0.919 173 T HN 0.728 nan 8.240 nan 0.000 0.468 174 R N 2.807 123.324 120.500 0.028 0.000 3.416 174 R HA -0.211 4.129 4.340 0.000 0.000 0.263 174 R C 0.302 176.613 176.300 0.018 0.000 1.053 174 R CA 0.307 56.421 56.100 0.022 0.000 0.705 174 R CB -1.538 28.770 30.300 0.014 0.000 1.124 174 R HN 0.751 nan 8.270 nan 0.000 0.444 175 R N -1.687 118.828 120.500 0.024 0.000 3.722 175 R HA -0.246 4.094 4.340 0.000 0.000 0.284 175 R C -0.040 176.262 176.300 0.003 0.000 1.165 175 R CA 1.401 57.511 56.100 0.016 0.000 0.779 175 R CB -1.657 28.652 30.300 0.016 0.000 1.179 175 R HN 0.681 nan 8.270 nan 0.000 0.491 179 A N 0.953 123.771 122.820 -0.003 0.000 1.978 179 A HA -0.060 4.260 4.320 0.000 0.000 0.220 179 A C 1.688 179.279 177.584 0.011 0.000 1.170 179 A CA 2.225 54.264 52.037 0.004 0.000 0.636 179 A CB -1.066 17.938 19.000 0.005 0.000 0.810 179 A HN 0.899 nan 8.150 nan 0.000 0.448 180 E N 0.060 120.265 120.200 0.008 0.000 2.072 180 E HA 0.049 4.399 4.350 0.000 0.000 0.191 180 E C 2.202 178.810 176.600 0.013 0.000 0.985 180 E CA 1.234 57.643 56.400 0.015 0.000 0.801 180 E CB -0.444 29.262 29.700 0.011 0.000 0.750 180 E HN 0.579 nan 8.360 nan 0.000 0.452 181 A N 0.688 123.506 122.820 -0.005 0.000 1.929 181 A HA -0.084 4.236 4.320 0.000 0.000 0.216 181 A C 2.189 179.754 177.584 -0.032 0.000 1.176 181 A CA 0.926 52.949 52.037 -0.023 0.000 0.628 181 A CB -0.534 18.441 19.000 -0.042 0.000 0.816 181 A HN 0.183 nan 8.150 nan 0.000 0.444 182 I N -0.508 120.045 120.570 -0.028 0.000 2.493 182 I HA -0.182 3.988 4.170 0.000 0.000 0.254 182 I C 2.451 178.624 176.117 0.094 0.000 1.160 182 I CA 1.534 62.816 61.300 -0.031 0.000 1.445 182 I CB -0.193 37.796 38.000 -0.018 0.000 1.086 182 I HN 0.405 nan 8.210 nan 0.000 0.433 183 E N 1.855 122.110 120.200 0.091 0.000 2.047 183 E HA -0.202 4.148 4.350 0.000 0.000 0.191 183 E C 2.195 178.903 176.600 0.179 0.000 0.987 183 E CA 1.317 57.804 56.400 0.145 0.000 0.799 183 E CB -0.397 29.356 29.700 0.089 0.000 0.752 183 E HN 0.419 nan 8.360 nan 0.000 0.449 184 L N -0.185 121.096 121.223 0.096 0.000 2.079 184 L HA -0.176 4.164 4.340 0.000 0.000 0.210 184 L C 2.276 179.177 176.870 0.052 0.000 1.081 184 L CA 1.525 56.402 54.840 0.063 0.000 0.752 184 L CB -0.493 41.581 42.059 0.025 0.000 0.896 184 L HN 0.321 nan 8.230 nan 0.000 0.433 185 A N -0.659 122.199 122.820 0.062 0.000 1.883 185 A HA -0.331 3.989 4.320 0.000 0.000 0.217 185 A C 2.124 179.880 177.584 0.287 0.000 1.186 185 A CA 1.941 54.021 52.037 0.070 0.000 0.624 185 A CB -1.090 17.843 19.000 -0.113 0.000 0.822 185 A HN 0.649 nan 8.150 nan 0.000 0.444 186 Y N 0.420 120.910 120.300 0.318 0.000 2.181 186 Y HA -0.176 4.375 4.550 0.000 0.000 0.288 186 Y C 2.379 178.335 175.900 0.094 0.000 1.146 186 Y CA 1.935 60.175 58.100 0.233 0.000 1.164 186 Y CB -0.155 38.403 38.460 0.164 0.000 0.982 186 Y HN 0.151 nan 8.280 nan 0.000 0.515 187 R N 0.719 121.198 120.500 -0.035 0.000 2.152 187 R HA -0.102 4.238 4.340 0.000 0.000 0.232 187 R C 2.268 178.469 176.300 -0.164 0.000 1.117 187 R CA 1.378 57.392 56.100 -0.144 0.000 0.981 187 R CB -0.577 29.738 30.300 0.025 0.000 0.870 187 R HN 0.475 nan 8.270 nan 0.000 0.451 188 R N -0.071 120.342 120.500 -0.145 0.000 2.062 188 R HA -0.052 4.288 4.340 0.000 0.000 0.231 188 R C 2.340 178.545 176.300 -0.158 0.000 1.136 188 R CA 1.398 57.339 56.100 -0.266 0.000 0.948 188 R CB -0.469 29.518 30.300 -0.521 0.000 0.845 188 R HN -0.021 nan 8.270 nan 0.000 0.430 189 V N 1.637 121.541 119.914 -0.017 0.000 2.295 189 V HA -0.283 3.837 4.120 0.000 0.000 0.246 189 V C 2.401 178.453 176.094 -0.071 0.000 1.049 189 V CA 1.813 64.185 62.300 0.120 0.000 1.024 189 V CB -0.509 31.349 31.823 0.058 0.000 0.648 189 V HN 0.338 nan 8.190 nan 0.000 0.447 190 K N 0.225 120.451 120.400 -0.291 0.000 2.103 190 K HA -0.191 4.129 4.320 0.000 0.000 0.207 190 K C 2.172 178.689 176.600 -0.138 0.000 1.048 190 K CA 1.579 57.694 56.287 -0.287 0.000 0.930 190 K CB -0.286 31.922 32.500 -0.486 0.000 0.716 190 K HN 0.444 nan 8.250 nan 0.000 0.444 191 A N 0.538 123.290 122.820 -0.113 0.000 1.898 191 A HA -0.086 4.234 4.320 0.000 0.000 0.216 191 A C 2.204 179.774 177.584 -0.023 0.000 1.181 191 A CA 1.458 53.469 52.037 -0.044 0.000 0.620 191 A CB -0.518 18.478 19.000 -0.006 0.000 0.819 191 A HN 0.164 nan 8.150 nan 0.000 0.442 192 V N 0.268 120.156 119.914 -0.043 0.000 2.343 192 V HA -0.225 3.895 4.120 0.000 0.000 0.247 192 V C 2.678 178.747 176.094 -0.041 0.000 1.051 192 V CA 2.305 64.574 62.300 -0.052 0.000 1.036 192 V CB -0.837 30.851 31.823 -0.225 0.000 0.654 192 V HN 0.651 nan 8.190 nan 0.000 0.451 193 R N 0.984 121.470 120.500 -0.024 0.000 2.081 193 R HA -0.140 4.200 4.340 0.000 0.000 0.235 193 R C 1.815 178.097 176.300 -0.029 0.000 1.131 193 R CA 1.909 57.996 56.100 -0.021 0.000 0.960 193 R CB -0.916 29.373 30.300 -0.019 0.000 0.856 193 R HN 0.512 nan 8.270 nan 0.000 0.436 194 D N 0.016 120.398 120.400 -0.031 0.000 2.117 194 D HA -0.077 4.563 4.640 0.000 0.000 0.198 194 D C 1.614 177.901 176.300 -0.021 0.000 0.982 194 D CA 1.812 55.798 54.000 -0.023 0.000 0.828 194 D CB -0.328 40.460 40.800 -0.020 0.000 0.967 194 D HN 0.387 nan 8.370 nan 0.000 0.464 195 A N 0.616 123.424 122.820 -0.021 0.000 2.066 195 A HA 0.162 4.482 4.320 0.000 0.000 0.218 195 A C 2.171 179.729 177.584 -0.043 0.000 1.157 195 A CA 1.539 53.563 52.037 -0.021 0.000 0.670 195 A CB -0.200 18.797 19.000 -0.004 0.000 0.804 195 A HN 0.221 nan 8.150 nan 0.000 0.453 196 A N -1.294 121.490 122.820 -0.059 0.000 1.984 196 A HA 0.478 4.798 4.320 0.000 0.000 0.214 196 A C 1.443 178.992 177.584 -0.058 0.000 1.173 196 A CA 1.328 53.315 52.037 -0.083 0.000 0.673 196 A CB -0.700 18.234 19.000 -0.110 0.000 0.830 196 A HN 2.063 nan 8.150 nan 0.000 0.453 197 G N -1.305 107.470 108.800 -0.042 0.000 2.619 197 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 197 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 197 G C -1.722 173.160 174.900 -0.029 0.000 1.256 197 G CA -0.203 44.877 45.100 -0.032 0.000 0.826 197 G HN 0.142 nan 8.290 nan 0.000 0.619 198 P HA 0.040 nan 4.420 nan 0.000 0.237 198 P C 0.858 178.146 177.300 -0.020 0.000 1.178 198 P CA 1.254 64.343 63.100 -0.019 0.000 0.766 198 P CB 0.252 31.944 31.700 -0.014 0.000 0.876 199 E N -0.805 119.381 120.200 -0.022 0.000 2.415 199 E HA 0.092 4.442 4.350 0.000 0.000 0.197 199 E C 0.645 177.229 176.600 -0.025 0.000 1.007 199 E CA -0.223 56.165 56.400 -0.020 0.000 0.890 199 E CB 0.206 29.896 29.700 -0.016 0.000 0.891 199 E HN 0.194 nan 8.360 nan 0.000 0.496 200 I N 2.598 123.147 120.570 -0.036 0.000 2.529 200 I HA 0.034 4.204 4.170 0.000 0.000 0.284 200 I C 0.544 176.633 176.117 -0.046 0.000 1.082 200 I CA 0.130 61.403 61.300 -0.046 0.000 1.406 200 I CB 0.442 38.398 38.000 -0.072 0.000 1.405 200 I HN -0.040 nan 8.210 nan 0.000 0.548 201 E N 6.249 126.419 120.200 -0.050 0.000 2.259 201 E HA 0.482 4.832 4.350 0.000 0.000 0.281 201 E C -0.627 175.920 176.600 -0.089 0.000 1.027 201 E CA -0.386 55.971 56.400 -0.072 0.000 0.838 201 E CB 1.413 31.066 29.700 -0.078 0.000 1.066 201 E HN 0.390 nan 8.360 nan 0.000 0.401 205 D N 4.170 124.369 120.400 -0.335 0.000 2.280 205 D HA 0.513 5.153 4.640 0.000 0.000 0.236 205 D C 0.504 176.370 176.300 -0.723 0.000 1.082 205 D CA -0.278 53.499 54.000 -0.372 0.000 0.834 205 D CB 2.026 42.641 40.800 -0.309 0.000 1.100 205 D HN 0.512 nan 8.370 nan 0.000 0.486 206 L N 2.262 123.122 121.223 -0.606 0.000 2.585 206 L HA 0.065 4.405 4.340 0.000 0.000 0.226 206 L C 1.257 177.641 176.870 -0.811 0.000 1.113 206 L CA -0.173 54.261 54.840 -0.677 0.000 0.876 206 L CB -0.064 41.858 42.059 -0.228 0.000 1.072 206 L HN 0.449 nan 8.230 nan 0.000 0.468 207 S N 0.718 115.976 115.700 -0.737 0.000 3.486 207 S HA -0.245 4.225 4.470 0.000 0.000 0.371 207 S C 1.130 175.601 174.600 -0.216 0.000 1.001 207 S CA 1.057 58.949 58.200 -0.513 0.000 1.164 207 S CB -1.104 61.575 63.200 -0.869 0.000 0.911 207 S HN 0.915 nan 8.310 nan 0.000 0.472 208 G N -1.361 107.347 108.800 -0.154 0.000 2.481 208 G HA2 0.255 4.215 3.960 0.000 0.000 0.200 208 G HA3 0.255 4.215 3.960 0.000 0.000 0.200 208 G C 1.116 175.995 174.900 -0.034 0.000 1.012 208 G CA 0.665 45.733 45.100 -0.052 0.000 0.676 208 G HN 2.226 nan 8.290 nan 0.000 0.488 209 G N -0.065 108.707 108.800 -0.046 0.000 2.601 209 G HA2 -0.042 3.918 3.960 0.000 0.000 0.261 209 G HA3 -0.042 3.918 3.960 0.000 0.000 0.261 209 G C 0.437 175.334 174.900 -0.006 0.000 1.289 209 G CA 0.505 45.589 45.100 -0.027 0.000 0.920 209 G HN 1.319 nan 8.290 nan 0.000 0.571 210 L N -0.243 120.972 121.223 -0.013 0.000 2.849 210 L HA 0.638 4.978 4.340 0.000 0.000 0.230 210 L C 1.669 178.541 176.870 0.004 0.000 1.589 210 L CA -0.288 54.547 54.840 -0.008 0.000 1.664 210 L CB 0.126 42.172 42.059 -0.022 0.000 2.392 210 L HN 0.953 nan 8.230 nan 0.000 0.586 211 T N -3.594 110.963 114.554 0.005 0.000 2.849 211 T HA 0.107 4.458 4.350 0.000 0.000 0.284 211 T C 0.972 175.679 174.700 0.012 0.000 1.004 211 T CA -0.352 61.753 62.100 0.008 0.000 1.021 211 T CB 1.151 70.022 68.868 0.006 0.000 1.013 211 T HN 0.497 nan 8.240 nan 0.000 0.527 212 T N 1.740 116.300 114.554 0.011 0.000 2.653 212 T HA -0.200 4.150 4.350 0.000 0.000 0.268 212 T C 1.768 176.479 174.700 0.019 0.000 1.035 212 T CA 2.025 64.133 62.100 0.014 0.000 1.154 212 T CB -0.694 68.180 68.868 0.010 0.000 0.862 212 T HN 0.926 nan 8.240 nan 0.000 0.441 213 D N 1.603 122.012 120.400 0.016 0.000 2.092 213 D HA -0.157 4.483 4.640 0.000 0.000 0.193 213 D C 1.929 178.246 176.300 0.028 0.000 0.994 213 D CA 1.148 55.158 54.000 0.018 0.000 0.828 213 D CB -0.568 40.239 40.800 0.012 0.000 0.963 213 D HN 0.251 nan 8.370 nan 0.000 0.450 214 E N 0.024 120.242 120.200 0.029 0.000 2.150 214 E HA -0.059 4.291 4.350 0.000 0.000 0.193 214 E C 2.233 178.880 176.600 0.078 0.000 0.985 214 E CA 0.939 57.365 56.400 0.043 0.000 0.814 214 E CB -0.547 29.166 29.700 0.021 0.000 0.752 214 E HN 0.413 nan 8.360 nan 0.000 0.466 215 T N 1.575 116.167 114.554 0.064 0.000 2.737 215 T HA -0.052 4.299 4.350 0.000 0.000 0.265 215 T C 2.113 176.884 174.700 0.120 0.000 1.038 215 T CA 0.780 62.938 62.100 0.097 0.000 1.144 215 T CB -0.150 68.751 68.868 0.054 0.000 0.866 215 T HN 0.111 nan 8.240 nan 0.000 0.434 216 I N 0.677 121.289 120.570 0.070 0.000 2.226 216 I HA -0.167 4.003 4.170 0.000 0.000 0.245 216 I C 2.802 178.949 176.117 0.051 0.000 1.100 216 I CA 1.212 62.542 61.300 0.049 0.000 1.374 216 I CB -0.344 37.672 38.000 0.027 0.000 1.057 216 I HN 0.136 nan 8.210 nan 0.000 0.413 217 R N 0.757 121.296 120.500 0.064 0.000 2.083 217 R HA -0.245 4.095 4.340 0.000 0.000 0.237 217 R C 2.452 178.800 176.300 0.081 0.000 1.137 217 R CA 1.947 58.080 56.100 0.054 0.000 0.951 217 R CB -0.457 29.875 30.300 0.055 0.000 0.851 217 R HN 0.237 nan 8.270 nan 0.000 0.434 218 F N 0.846 120.790 119.950 -0.009 0.000 2.102 218 F HA -0.232 4.295 4.527 0.000 0.000 0.298 218 F C 2.199 178.008 175.800 0.015 0.000 1.105 218 F CA 1.449 59.452 58.000 0.005 0.000 1.239 218 F CB -0.634 38.374 39.000 0.013 0.000 0.991 218 F HN 0.105 nan 8.300 nan 0.000 0.474 219 C N 0.889 120.180 119.300 -0.016 0.000 2.413 219 C HA -0.168 4.292 4.460 0.000 0.000 0.276 219 C C 2.826 177.732 174.990 -0.139 0.000 1.236 219 C CA 1.280 60.229 59.018 -0.115 0.000 1.735 219 C CB -1.302 26.440 27.740 0.002 0.000 2.031 219 C HN 0.447 nan 8.230 nan 0.000 0.474 220 R N 0.720 121.172 120.500 -0.080 0.000 2.096 220 R HA -0.149 4.191 4.340 0.000 0.000 0.235 220 R C 2.300 178.541 176.300 -0.099 0.000 1.127 220 R CA 1.307 57.365 56.100 -0.069 0.000 0.968 220 R CB -0.329 29.946 30.300 -0.041 0.000 0.861 220 R HN 0.555 nan 8.270 nan 0.000 0.440 221 K N 1.393 121.708 120.400 -0.142 0.000 2.097 221 K HA -0.126 4.194 4.320 0.000 0.000 0.206 221 K C 1.859 178.401 176.600 -0.097 0.000 1.049 221 K CA 1.430 57.617 56.287 -0.168 0.000 0.933 221 K CB -0.028 32.333 32.500 -0.232 0.000 0.717 221 K HN 0.310 nan 8.250 nan 0.000 0.442 222 I N -3.385 117.071 120.570 -0.190 0.000 3.793 222 I HA 0.206 4.376 4.170 0.000 0.000 0.315 222 I C 1.625 177.692 176.117 -0.085 0.000 1.275 222 I CA 0.277 61.507 61.300 -0.118 0.000 1.214 222 I CB -0.008 37.802 38.000 -0.317 0.000 1.018 222 I HN -0.016 nan 8.210 nan 0.000 0.439 223 G N 2.009 110.763 108.800 -0.078 0.000 2.442 223 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 223 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 223 G C 1.258 176.142 174.900 -0.026 0.000 1.141 223 G CA 0.857 45.926 45.100 -0.051 0.000 0.763 223 G HN 0.499 nan 8.290 nan 0.000 0.554 224 E N 0.159 120.354 120.200 -0.008 0.000 2.409 224 E HA 0.063 4.413 4.350 0.000 0.000 0.198 224 E C 1.956 178.558 176.600 0.004 0.000 1.024 224 E CA 0.192 56.595 56.400 0.005 0.000 0.861 224 E CB -0.124 29.590 29.700 0.024 0.000 0.788 224 E HN 0.444 nan 8.360 nan 0.000 0.521 225 L N 0.565 121.785 121.223 -0.005 0.000 2.629 225 L HA 0.122 4.462 4.340 0.000 0.000 0.230 225 L C -0.135 176.723 176.870 -0.020 0.000 1.151 225 L CA -0.303 54.527 54.840 -0.016 0.000 0.924 225 L CB -0.507 41.532 42.059 -0.034 0.000 1.137 225 L HN 0.058 nan 8.230 nan 0.000 0.457 226 D N 1.807 122.194 120.400 -0.022 0.000 3.508 226 D HA -0.195 4.445 4.640 0.000 0.000 0.232 226 D C -0.545 175.734 176.300 -0.036 0.000 1.131 226 D CA 0.350 54.335 54.000 -0.024 0.000 1.040 226 D CB -0.178 40.611 40.800 -0.019 0.000 0.879 226 D HN -0.045 nan 8.370 nan 0.000 0.407 227 I N 3.377 123.919 120.570 -0.046 0.000 2.331 227 I HA 0.123 4.293 4.170 0.000 0.000 0.292 227 I C 2.053 178.124 176.117 -0.077 0.000 0.998 227 I CA -0.706 60.551 61.300 -0.073 0.000 1.267 227 I CB 0.652 38.603 38.000 -0.082 0.000 1.386 227 I HN 0.575 nan 8.210 nan 0.000 0.476 228 C N 7.721 126.934 119.300 -0.146 0.000 2.413 228 C HA -0.086 4.374 4.460 0.000 0.000 0.277 228 C C 0.675 175.653 174.990 -0.019 0.000 1.228 228 C CA 0.867 59.800 59.018 -0.142 0.000 1.731 228 C CB -0.635 26.916 27.740 -0.315 0.000 2.042 228 C HN 0.715 nan 8.230 nan 0.000 0.468 229 F N -2.241 117.660 119.950 -0.082 0.000 2.744 229 F HA 0.589 5.116 4.527 0.000 0.000 0.311 229 F C -1.222 174.513 175.800 -0.109 0.000 1.144 229 F CA -1.639 56.310 58.000 -0.085 0.000 0.938 229 F CB 0.672 39.624 39.000 -0.079 0.000 1.292 229 F HN -0.119 nan 8.300 nan 0.000 0.444 230 V N 1.809 121.893 119.914 0.284 0.000 2.435 230 V HA 0.531 4.651 4.120 0.000 0.000 0.290 230 V C -0.728 175.455 176.094 0.149 0.000 1.030 230 V CA -0.205 62.177 62.300 0.136 0.000 0.881 230 V CB 1.466 33.314 31.823 0.041 0.000 0.983 230 V HN 0.975 nan 8.190 nan 0.000 0.445 231 E N 4.478 124.729 120.200 0.086 0.000 2.216 231 E HA 0.346 4.696 4.350 0.000 0.000 0.279 231 E C -0.282 176.254 176.600 -0.106 0.000 0.997 231 E CA -0.370 56.024 56.400 -0.011 0.000 0.817 231 E CB 0.810 30.529 29.700 0.030 0.000 1.096 231 E HN 0.831 nan 8.360 nan 0.000 0.393 232 E N 3.285 123.417 120.200 -0.113 0.000 2.246 232 E HA -0.167 4.183 4.350 0.000 0.000 0.173 232 E C -1.873 174.661 176.600 -0.110 0.000 1.532 232 E CA 0.088 56.415 56.400 -0.122 0.000 0.672 232 E CB -0.368 29.243 29.700 -0.150 0.000 1.078 232 E HN 0.538 nan 8.360 nan 0.000 0.338 233 P HA -0.105 nan 4.420 nan 0.000 0.230 233 P C 0.670 177.951 177.300 -0.032 0.000 1.158 233 P CA 1.058 64.133 63.100 -0.041 0.000 0.769 233 P CB -0.075 31.618 31.700 -0.012 0.000 0.807 234 C N -3.155 116.121 119.300 -0.040 0.000 3.291 234 C HA 0.521 4.981 4.460 0.000 0.000 0.316 234 C C -0.225 174.753 174.990 -0.019 0.000 1.391 234 C CA -1.372 57.634 59.018 -0.020 0.000 1.394 234 C CB 0.937 28.672 27.740 -0.008 0.000 1.744 234 C HN -0.009 nan 8.230 nan 0.000 0.461 235 D N 1.826 122.233 120.400 0.012 0.000 2.531 235 D HA 0.124 4.764 4.640 0.000 0.000 0.239 235 D C -1.349 174.967 176.300 0.028 0.000 1.144 235 D CA -0.536 53.488 54.000 0.040 0.000 0.869 235 D CB 1.172 42.028 40.800 0.093 0.000 1.160 235 D HN 0.392 nan 8.370 nan 0.000 0.484 236 P HA -0.088 nan 4.420 nan 0.000 0.223 236 P C 1.193 178.465 177.300 -0.047 0.000 1.144 236 P CA 0.774 63.819 63.100 -0.092 0.000 0.783 236 P CB -0.005 31.594 31.700 -0.168 0.000 0.771 237 F N -0.784 119.140 119.950 -0.043 0.000 2.325 237 F HA -0.052 4.475 4.527 0.000 0.000 0.299 237 F C 0.985 176.764 175.800 -0.035 0.000 1.090 237 F CA 0.213 58.196 58.000 -0.028 0.000 1.392 237 F CB 0.280 39.277 39.000 -0.005 0.000 1.053 237 F HN -0.189 nan 8.300 nan 0.000 0.521 238 D N 0.146 120.646 120.400 0.165 0.000 2.485 238 D HA 0.068 4.708 4.640 0.000 0.000 0.221 238 D C 0.297 176.613 176.300 0.026 0.000 1.112 238 D CA -0.008 54.037 54.000 0.075 0.000 0.911 238 D CB 0.137 40.966 40.800 0.048 0.000 1.019 238 D HN 0.020 nan 8.370 nan 0.000 0.516 239 N N 1.661 120.370 118.700 0.015 0.000 2.457 239 N HA -0.022 4.718 4.740 0.000 0.000 0.180 239 N C 1.789 177.293 175.510 -0.010 0.000 1.050 239 N CA 0.452 53.492 53.050 -0.017 0.000 0.906 239 N CB 0.228 38.695 38.487 -0.032 0.000 0.968 239 N HN 0.514 nan 8.380 nan 0.000 0.445 240 G N 0.711 109.511 108.800 0.001 0.000 2.404 240 G HA2 -0.161 3.800 3.960 0.000 0.000 0.215 240 G HA3 -0.161 3.800 3.960 0.000 0.000 0.215 240 G C 1.630 176.530 174.900 -0.000 0.000 1.174 240 G CA 0.974 46.075 45.100 0.001 0.000 0.780 240 G HN 0.383 nan 8.290 nan 0.000 0.537 241 A N 0.469 123.290 122.820 0.001 0.000 1.902 241 A HA 0.040 4.361 4.320 0.000 0.000 0.217 241 A C 2.355 179.936 177.584 -0.004 0.000 1.181 241 A CA 1.697 53.734 52.037 0.001 0.000 0.623 241 A CB -0.474 18.529 19.000 0.004 0.000 0.818 241 A HN 0.452 nan 8.150 nan 0.000 0.443 242 L N -0.035 121.181 121.223 -0.012 0.000 2.042 242 L HA -0.171 4.169 4.340 0.000 0.000 0.210 242 L C 2.264 179.125 176.870 -0.014 0.000 1.076 242 L CA 2.682 57.509 54.840 -0.021 0.000 0.749 242 L CB -0.527 41.508 42.059 -0.039 0.000 0.893 242 L HN 0.459 nan 8.230 nan 0.000 0.432 243 K N -1.280 119.114 120.400 -0.010 0.000 2.057 243 K HA -0.110 4.210 4.320 0.000 0.000 0.206 243 K C 1.909 178.510 176.600 0.001 0.000 1.050 243 K CA 1.575 57.861 56.287 -0.002 0.000 0.935 243 K CB -0.067 32.434 32.500 0.001 0.000 0.715 243 K HN 0.281 nan 8.250 nan 0.000 0.439 244 V N 1.678 121.593 119.914 0.002 0.000 2.295 244 V HA -0.268 3.852 4.120 0.000 0.000 0.246 244 V C 2.247 178.343 176.094 0.004 0.000 1.049 244 V CA 1.751 64.053 62.300 0.004 0.000 1.024 244 V CB -0.339 31.487 31.823 0.004 0.000 0.648 244 V HN 0.324 nan 8.190 nan 0.000 0.447 245 I N 1.054 121.625 120.570 0.003 0.000 2.179 245 I HA -0.243 3.927 4.170 0.000 0.000 0.242 245 I C 2.713 178.833 176.117 0.004 0.000 1.088 245 I CA 1.866 63.169 61.300 0.005 0.000 1.357 245 I CB -0.563 37.440 38.000 0.005 0.000 1.051 245 I HN 0.497 nan 8.210 nan 0.000 0.409 246 S N 0.568 116.269 115.700 0.001 0.000 2.399 246 S HA -0.205 4.265 4.470 0.000 0.000 0.231 246 S C 1.659 176.262 174.600 0.005 0.000 1.022 246 S CA 1.275 59.476 58.200 0.002 0.000 0.983 246 S CB -0.525 62.675 63.200 0.001 0.000 0.803 246 S HN 0.548 nan 8.310 nan 0.000 0.480 247 E N 0.262 120.466 120.200 0.006 0.000 2.371 247 E HA 0.060 4.410 4.350 0.000 0.000 0.194 247 E C 1.730 178.333 176.600 0.005 0.000 1.012 247 E CA 0.437 56.841 56.400 0.006 0.000 0.860 247 E CB 0.019 29.723 29.700 0.007 0.000 0.811 247 E HN 0.490 nan 8.360 nan 0.000 0.502 248 Q N 0.023 119.825 119.800 0.004 0.000 2.317 248 Q HA 0.192 4.533 4.340 0.000 0.000 0.220 248 Q C 1.048 177.049 176.000 0.002 0.000 0.873 248 Q CA 0.203 56.008 55.803 0.003 0.000 0.936 248 Q CB 0.846 29.587 28.738 0.005 0.000 1.105 248 Q HN 0.382 nan 8.270 nan 0.000 0.520 249 I N -2.282 118.289 120.570 0.002 0.000 2.863 249 I HA 0.482 4.652 4.170 0.000 0.000 0.311 249 I C -1.866 174.248 176.117 -0.003 0.000 1.026 249 I CA -2.324 58.975 61.300 -0.002 0.000 1.077 249 I CB 1.974 39.974 38.000 0.000 0.000 1.262 249 I HN -0.284 nan 8.210 nan 0.000 0.461 250 P HA 0.316 nan 4.420 nan 0.000 0.268 250 P C -0.424 176.874 177.300 -0.004 0.000 1.329 250 P CA 0.115 63.210 63.100 -0.007 0.000 0.899 250 P CB 0.394 32.086 31.700 -0.013 0.000 1.378 251 L N 0.709 121.930 121.223 -0.003 0.000 2.325 251 L HA 0.540 4.880 4.340 0.000 0.000 0.278 251 L C -2.460 174.426 176.870 0.026 0.000 1.023 251 L CA -2.667 52.178 54.840 0.008 0.000 0.811 251 L CB 0.897 42.955 42.059 -0.002 0.000 1.249 251 L HN -0.307 nan 8.230 nan 0.000 0.431 252 P HA 0.277 nan 4.420 nan 0.000 0.271 252 P C -0.768 176.568 177.300 0.059 0.000 1.218 252 P CA 0.055 63.188 63.100 0.055 0.000 0.780 252 P CB 0.751 32.503 31.700 0.086 0.000 0.901 253 I N 1.451 122.022 120.570 0.001 0.000 2.525 253 I HA 0.641 4.811 4.170 0.000 0.000 0.301 253 I C -0.003 176.025 176.117 -0.149 0.000 0.992 253 I CA -0.707 60.569 61.300 -0.040 0.000 1.162 253 I CB 1.826 39.804 38.000 -0.036 0.000 1.332 253 I HN 0.286 nan 8.210 nan 0.000 0.458 254 A N 5.788 128.471 122.820 -0.229 0.000 2.374 254 A HA 0.869 5.189 4.320 0.000 0.000 0.305 254 A C -0.802 176.650 177.584 -0.219 0.000 1.053 254 A CA -0.486 51.331 52.037 -0.368 0.000 0.726 254 A CB 1.624 20.076 19.000 -0.912 0.000 1.229 254 A HN 0.621 nan 8.150 nan 0.000 0.431 255 V N -0.929 118.887 119.914 -0.162 0.000 3.202 255 V HA 1.000 5.120 4.120 0.000 0.000 0.306 255 V C 0.427 176.478 176.094 -0.072 0.000 1.283 255 V CA -0.001 62.220 62.300 -0.131 0.000 1.065 255 V CB 1.108 32.843 31.823 -0.147 0.000 1.079 255 V HN 2.453 nan 8.190 nan 0.000 0.448 256 G N -0.086 108.645 108.800 -0.115 0.000 2.705 256 G HA2 -0.194 3.766 3.960 0.000 0.000 0.193 256 G HA3 -0.194 3.766 3.960 0.000 0.000 0.193 256 G C 0.811 175.670 174.900 -0.069 0.000 1.015 256 G CA 0.757 45.849 45.100 -0.013 0.000 0.743 256 G HN 1.244 nan 8.290 nan 0.000 0.476 257 E N 0.542 120.674 120.200 -0.113 0.000 2.219 257 E HA -0.068 4.282 4.350 0.000 0.000 0.198 257 E C 1.672 178.160 176.600 -0.187 0.000 0.998 257 E CA 0.907 57.201 56.400 -0.177 0.000 0.818 257 E CB -0.056 29.449 29.700 -0.324 0.000 0.741 257 E HN 0.488 nan 8.360 nan 0.000 0.477 258 R N 0.172 120.493 120.500 -0.299 0.000 2.816 258 R HA 0.272 4.612 4.340 0.000 0.000 0.382 258 R C -1.353 174.396 176.300 -0.919 0.000 1.140 258 R CA -0.304 55.550 56.100 -0.410 0.000 1.050 258 R CB 1.529 31.729 30.300 -0.167 0.000 1.396 258 R HN -0.084 nan 8.270 nan 0.000 0.583 259 V N 0.934 120.127 119.914 -1.201 0.000 2.656 259 V HA 0.465 4.585 4.120 0.000 0.000 0.307 259 V C -1.048 174.243 176.094 -1.339 0.000 1.051 259 V CA -0.966 60.541 62.300 -1.322 0.000 0.893 259 V CB 1.867 32.798 31.823 -1.487 0.000 0.999 259 V HN 0.185 nan 8.190 nan 0.000 0.426 260 Y N 1.852 121.985 120.300 -0.278 0.000 2.391 260 Y HA 0.656 5.206 4.550 0.000 0.000 0.341 260 Y C 0.583 176.348 175.900 -0.225 0.000 0.965 260 Y CA -0.219 57.792 58.100 -0.148 0.000 1.067 260 Y CB 2.015 40.414 38.460 -0.102 0.000 1.199 260 Y HN 0.989 nan 8.280 nan 0.000 0.450 261 T N -0.984 113.546 114.554 -0.040 0.000 0.541 261 T HA -0.249 4.101 4.350 0.000 0.000 0.774 261 T C 0.690 175.326 174.700 -0.107 0.000 0.992 261 T CA 0.541 62.519 62.100 -0.202 0.000 4.077 261 T CB -0.238 68.329 68.868 -0.501 0.000 2.303 261 T HN 0.908 nan 8.240 nan 0.000 0.398 262 R N 0.455 120.741 120.500 -0.356 0.000 2.105 262 R HA 0.019 4.359 4.340 0.000 0.000 0.239 262 R C 2.430 178.700 176.300 -0.049 0.000 1.135 262 R CA 2.478 58.454 56.100 -0.207 0.000 0.967 262 R CB -0.540 29.549 30.300 -0.352 0.000 0.861 262 R HN 0.714 nan 8.270 nan 0.000 0.442 263 F N -0.763 119.210 119.950 0.039 0.000 2.134 263 F HA -0.107 4.420 4.527 0.000 0.000 0.299 263 F C 2.598 178.387 175.800 -0.017 0.000 1.097 263 F CA 0.576 58.596 58.000 0.034 0.000 1.264 263 F CB -0.495 38.551 39.000 0.076 0.000 1.001 263 F HN 0.184 nan 8.300 nan 0.000 0.479 264 G N -0.260 108.580 108.800 0.067 0.000 2.394 264 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 264 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 264 G C 1.369 176.059 174.900 -0.351 0.000 1.165 264 G CA 0.291 45.307 45.100 -0.139 0.000 0.784 264 G HN 0.247 nan 8.290 nan 0.000 0.535 265 F N 0.869 120.621 119.950 -0.329 0.000 2.365 265 F HA 0.088 4.615 4.527 0.000 0.000 0.300 265 F C 2.652 177.965 175.800 -0.811 0.000 1.090 265 F CA 1.035 58.634 58.000 -0.669 0.000 1.408 265 F CB 0.018 38.549 39.000 -0.783 0.000 1.060 265 F HN 0.041 nan 8.300 nan 0.000 0.534 266 R N 1.254 121.656 120.500 -0.164 0.000 2.105 266 R HA -0.206 4.134 4.340 0.000 0.000 0.239 266 R C 1.906 178.141 176.300 -0.107 0.000 1.135 266 R CA 1.735 57.837 56.100 0.003 0.000 0.967 266 R CB -0.243 30.136 30.300 0.132 0.000 0.861 266 R HN 0.197 nan 8.270 nan 0.000 0.442 267 K N -0.028 120.281 120.400 -0.151 0.000 2.209 267 K HA -0.078 4.242 4.320 0.000 0.000 0.204 267 K C 1.968 178.454 176.600 -0.190 0.000 1.048 267 K CA 1.021 57.228 56.287 -0.134 0.000 0.940 267 K CB 0.045 32.472 32.500 -0.121 0.000 0.729 267 K HN 0.226 nan 8.250 nan 0.000 0.451 268 I N 0.070 120.437 120.570 -0.338 0.000 2.339 268 I HA -0.145 4.025 4.170 0.000 0.000 0.245 268 I C 2.026 178.011 176.117 -0.219 0.000 1.096 268 I CA 1.341 62.452 61.300 -0.316 0.000 1.408 268 I CB -1.022 36.717 38.000 -0.435 0.000 1.092 268 I HN 0.088 nan 8.210 nan 0.000 0.423 269 F N 1.740 121.523 119.950 -0.278 0.000 2.095 269 F HA -0.210 4.317 4.527 0.000 0.000 0.298 269 F C 2.485 177.959 175.800 -0.545 0.000 1.104 269 F CA 0.921 58.525 58.000 -0.660 0.000 1.232 269 F CB -0.392 37.900 39.000 -1.180 0.000 0.987 269 F HN 0.158 nan 8.300 nan 0.000 0.475 270 E N 0.481 120.625 120.200 -0.094 0.000 2.338 270 E HA -0.152 4.198 4.350 0.000 0.000 0.197 270 E C 2.096 178.731 176.600 0.057 0.000 1.007 270 E CA 0.590 57.022 56.400 0.053 0.000 0.849 270 E CB -0.175 29.566 29.700 0.068 0.000 0.774 270 E HN 0.530 nan 8.360 nan 0.000 0.506 271 L N 0.089 121.319 121.223 0.011 0.000 2.179 271 L HA -0.086 4.255 4.340 0.000 0.000 0.208 271 L C 0.873 177.771 176.870 0.046 0.000 1.096 271 L CA 0.448 55.298 54.840 0.017 0.000 0.779 271 L CB -0.168 41.881 42.059 -0.017 0.000 0.922 271 L HN 0.092 nan 8.230 nan 0.000 0.443 272 Q N -0.925 118.917 119.800 0.070 0.000 2.452 272 Q HA -0.272 4.068 4.340 0.000 0.000 0.318 272 Q C 0.608 176.644 176.000 0.060 0.000 1.386 272 Q CA 0.269 56.134 55.803 0.103 0.000 0.872 272 Q CB -0.820 27.999 28.738 0.134 0.000 1.151 272 Q HN 0.603 nan 8.270 nan 0.000 0.417 273 A N -1.526 121.315 122.820 0.035 0.000 2.358 273 A HA 0.251 4.571 4.320 0.000 0.000 0.223 273 A C 0.269 177.857 177.584 0.006 0.000 1.218 273 A CA 0.271 52.317 52.037 0.016 0.000 0.942 273 A CB 0.802 19.802 19.000 0.000 0.000 1.005 273 A HN 0.466 nan 8.150 nan 0.000 0.514 274 C N -1.079 118.228 119.300 0.012 0.000 2.411 274 C HA 0.670 5.130 4.460 0.000 0.000 0.330 274 C C 1.685 176.684 174.990 0.015 0.000 1.224 274 C CA 0.042 59.057 59.018 -0.006 0.000 1.770 274 C CB 1.225 28.952 27.740 -0.022 0.000 2.297 274 C HN 0.517 nan 8.230 nan 0.000 0.507 275 G N 0.961 109.752 108.800 -0.015 0.000 3.044 275 G HA2 0.381 4.341 3.960 0.000 0.000 0.223 275 G HA3 0.381 4.341 3.960 0.000 0.000 0.223 275 G C 0.106 174.984 174.900 -0.036 0.000 1.123 275 G CA 0.275 45.371 45.100 -0.006 0.000 0.765 275 G HN 0.676 nan 8.290 nan 0.000 0.546 276 I N 1.341 121.856 120.570 -0.092 0.000 2.656 276 I HA 0.417 4.587 4.170 0.000 0.000 0.292 276 I C -0.842 175.199 176.117 -0.125 0.000 1.144 276 I CA -1.192 60.017 61.300 -0.151 0.000 1.038 276 I CB 2.542 40.331 38.000 -0.352 0.000 1.244 276 I HN 0.034 nan 8.210 nan 0.000 0.420 277 I N 2.106 122.641 120.570 -0.059 0.000 2.603 277 I HA 0.554 4.724 4.170 0.000 0.000 0.300 277 I C -0.770 175.336 176.117 -0.018 0.000 1.017 277 I CA -0.533 60.771 61.300 0.007 0.000 1.098 277 I CB 1.872 39.913 38.000 0.068 0.000 1.279 277 I HN 0.603 nan 8.210 nan 0.000 0.437 278 Q N 4.440 124.265 119.800 0.042 0.000 2.656 278 Q HA 0.358 4.698 4.340 0.000 0.000 0.389 278 Q C -2.530 173.561 176.000 0.151 0.000 0.883 278 Q CA -1.763 54.087 55.803 0.078 0.000 1.056 278 Q CB 0.766 29.544 28.738 0.068 0.000 1.391 278 Q HN 0.512 nan 8.270 nan 0.000 0.399 279 P HA -0.045 nan 4.420 nan 0.000 0.269 279 P C -0.620 176.790 177.300 0.182 0.000 1.209 279 P CA 0.146 63.335 63.100 0.148 0.000 0.776 279 P CB 1.082 32.702 31.700 -0.133 0.000 0.876 280 D N 2.137 122.679 120.400 0.238 0.000 2.344 280 D HA 0.131 4.771 4.640 0.000 0.000 0.239 280 D C 1.418 177.851 176.300 0.222 0.000 1.064 280 D CA -0.717 53.450 54.000 0.280 0.000 0.829 280 D CB 0.807 41.848 40.800 0.402 0.000 1.129 280 D HN 0.312 nan 8.370 nan 0.000 0.506 281 I N 1.118 121.793 120.570 0.175 0.000 2.700 281 I HA 0.050 4.220 4.170 0.000 0.000 0.261 281 I C 1.453 177.686 176.117 0.193 0.000 1.219 281 I CA 0.934 62.332 61.300 0.162 0.000 1.463 281 I CB -0.009 38.071 38.000 0.132 0.000 1.092 281 I HN 0.329 nan 8.210 nan 0.000 0.452 282 G N 0.664 109.584 108.800 0.200 0.000 2.985 282 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 282 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 282 G C 1.328 176.357 174.900 0.214 0.000 1.165 282 G CA 0.866 46.081 45.100 0.192 0.000 0.776 282 G HN 0.563 nan 8.290 nan 0.000 0.541 283 T N -4.508 110.208 114.554 0.270 0.000 3.051 283 T HA 0.403 4.753 4.350 0.000 0.000 0.254 283 T C 2.247 177.218 174.700 0.451 0.000 0.916 283 T CA 1.129 63.427 62.100 0.330 0.000 0.894 283 T CB 0.065 69.173 68.868 0.400 0.000 1.251 283 T HN 0.149 nan 8.240 nan 0.000 0.517 284 A N 1.258 124.300 122.820 0.369 0.000 2.121 284 A HA 0.582 4.902 4.320 0.000 0.000 0.218 284 A C 2.053 179.773 177.584 0.226 0.000 1.154 284 A CA 1.352 53.576 52.037 0.311 0.000 0.679 284 A CB -0.972 18.161 19.000 0.222 0.000 0.795 284 A HN 1.495 nan 8.150 nan 0.000 0.458 285 G N -3.853 105.136 108.800 0.315 0.000 2.485 285 G HA2 0.452 4.412 3.960 0.000 0.000 0.181 285 G HA3 0.452 4.412 3.960 0.000 0.000 0.181 285 G C 0.927 176.136 174.900 0.514 0.000 0.999 285 G CA 0.414 45.799 45.100 0.474 0.000 0.721 285 G HN 2.205 nan 8.290 nan 0.000 0.486 286 G N -0.909 108.083 108.800 0.321 0.000 2.343 286 G HA2 0.358 4.318 3.960 0.000 0.000 0.465 286 G HA3 0.358 4.318 3.960 0.000 0.000 0.465 286 G C -0.204 174.801 174.900 0.175 0.000 1.282 286 G CA -0.365 44.914 45.100 0.298 0.000 0.996 286 G HN 0.893 nan 8.290 nan 0.000 0.521 290 T N 1.200 115.668 114.554 -0.143 0.000 2.821 290 T HA -0.072 4.278 4.350 0.000 0.000 0.267 290 T C 1.643 176.235 174.700 -0.179 0.000 1.046 290 T CA 1.548 63.566 62.100 -0.137 0.000 1.139 290 T CB -0.142 68.700 68.868 -0.044 0.000 0.871 290 T HN 0.141 nan 8.240 nan 0.000 0.454 291 K N 1.275 121.539 120.400 -0.226 0.000 2.057 291 K HA -0.112 4.208 4.320 0.000 0.000 0.207 291 K C 2.161 178.606 176.600 -0.259 0.000 1.049 291 K CA 1.299 57.422 56.287 -0.274 0.000 0.931 291 K CB -0.024 32.156 32.500 -0.533 0.000 0.714 291 K HN 0.193 nan 8.250 nan 0.000 0.440 292 K N 0.441 120.671 120.400 -0.284 0.000 2.097 292 K HA -0.097 4.223 4.320 0.000 0.000 0.206 292 K C 2.104 178.599 176.600 -0.175 0.000 1.049 292 K CA 1.574 57.720 56.287 -0.236 0.000 0.933 292 K CB -0.113 32.224 32.500 -0.271 0.000 0.717 292 K HN 0.197 nan 8.250 nan 0.000 0.442 293 I N 0.612 121.066 120.570 -0.192 0.000 2.202 293 I HA -0.345 3.825 4.170 0.000 0.000 0.242 293 I C 2.310 178.356 176.117 -0.118 0.000 1.091 293 I CA 0.963 62.164 61.300 -0.164 0.000 1.368 293 I CB -0.315 37.446 38.000 -0.399 0.000 1.058 293 I HN 0.260 nan 8.210 nan 0.000 0.410 294 C N 0.895 120.102 119.300 -0.156 0.000 2.425 294 C HA 0.026 4.486 4.460 0.000 0.000 0.277 294 C C 1.979 176.903 174.990 -0.110 0.000 1.280 294 C CA 0.024 58.975 59.018 -0.111 0.000 1.744 294 C CB -1.458 26.232 27.740 -0.083 0.000 1.989 294 C HN 0.496 nan 8.230 nan 0.000 0.491 298 E N 0.837 120.943 120.200 -0.156 0.000 2.160 298 E HA -0.087 4.263 4.350 0.000 0.000 0.195 298 E C 1.896 178.418 176.600 -0.130 0.000 0.991 298 E CA 1.092 57.428 56.400 -0.106 0.000 0.810 298 E CB -0.157 29.488 29.700 -0.092 0.000 0.742 298 E HN 0.672 nan 8.360 nan 0.000 0.466 299 A N 0.074 122.785 122.820 -0.181 0.000 2.209 299 A HA -0.087 4.233 4.320 0.000 0.000 0.212 299 A C 0.713 178.009 177.584 -0.479 0.000 1.158 299 A CA 0.697 52.556 52.037 -0.295 0.000 0.742 299 A CB -0.157 18.648 19.000 -0.325 0.000 0.790 299 A HN 0.248 nan 8.150 nan 0.000 0.472 300 Y N -0.981 119.179 120.300 -0.234 0.000 2.716 300 Y HA 0.284 4.834 4.550 0.000 0.000 0.260 300 Y C 0.518 176.364 175.900 -0.090 0.000 1.141 300 Y CA -0.780 57.227 58.100 -0.154 0.000 1.168 300 Y CB -0.257 38.096 38.460 -0.178 0.000 1.189 300 Y HN 0.382 nan 8.280 nan 0.000 0.549 304 V N 0.707 120.596 119.914 -0.043 0.000 2.540 304 V HA 0.738 4.858 4.120 0.000 0.000 0.302 304 V C -0.639 175.420 176.094 -0.059 0.000 1.035 304 V CA -0.670 61.614 62.300 -0.025 0.000 0.873 304 V CB 1.670 33.515 31.823 0.036 0.000 0.992 304 V HN 0.880 nan 8.190 nan 0.000 0.428 305 A N 6.120 128.925 122.820 -0.025 0.000 2.978 305 A HA 0.745 5.065 4.320 0.000 0.000 0.341 305 A C -2.737 174.915 177.584 0.113 0.000 1.105 305 A CA -1.568 50.484 52.037 0.026 0.000 0.819 305 A CB 0.390 19.427 19.000 0.063 0.000 1.080 305 A HN 0.622 nan 8.150 nan 0.000 0.476 306 P HA -0.096 nan 4.420 nan 0.000 0.261 306 P C -0.198 177.183 177.300 0.135 0.000 1.173 306 P CA 0.694 63.883 63.100 0.148 0.000 0.760 306 P CB 0.149 31.952 31.700 0.172 0.000 0.783 307 H N 3.646 122.774 119.070 0.096 0.000 2.580 307 H HA 0.432 4.988 4.556 0.000 0.000 0.322 307 H C -0.843 174.554 175.328 0.115 0.000 1.082 307 H CA -0.536 55.583 56.048 0.118 0.000 1.383 307 H CB 0.744 30.601 29.762 0.157 0.000 1.450 307 H HN 0.187 nan 8.280 nan 0.000 0.505 308 V N 2.713 122.284 119.914 -0.573 0.000 2.777 308 V HA 0.422 4.542 4.120 0.000 0.000 0.306 308 V C -0.838 175.096 176.094 -0.266 0.000 1.112 308 V CA -0.895 61.207 62.300 -0.331 0.000 0.917 308 V CB 0.900 32.620 31.823 -0.171 0.000 1.018 308 V HN 0.858 nan 8.190 nan 0.000 0.426 309 C N 4.171 123.416 119.300 -0.093 0.000 3.277 309 C HA 0.887 5.347 4.460 0.000 0.000 0.352 309 C C 0.454 175.518 174.990 0.124 0.000 0.998 309 C CA 0.814 59.819 59.018 -0.022 0.000 1.303 309 C CB -0.180 27.560 27.740 -0.000 0.000 1.698 309 C HN 1.863 nan 8.230 nan 0.000 0.574 310 G N 2.614 111.463 108.800 0.081 0.000 2.604 310 G HA2 0.645 4.605 3.960 0.000 0.000 0.242 310 G HA3 0.645 4.605 3.960 0.000 0.000 0.242 310 G C -0.196 174.783 174.900 0.131 0.000 1.208 310 G CA 0.421 45.593 45.100 0.120 0.000 0.912 310 G HN 1.344 nan 8.290 nan 0.000 0.502 311 S N -0.435 115.329 115.700 0.107 0.000 2.640 311 S HA 0.403 4.874 4.470 0.000 0.000 0.262 311 S C 1.489 176.164 174.600 0.125 0.000 1.232 311 S CA 0.866 59.137 58.200 0.118 0.000 0.988 311 S CB 1.137 64.365 63.200 0.046 0.000 1.034 311 S HN 0.742 nan 8.310 nan 0.000 0.569 312 S N 0.213 115.997 115.700 0.140 0.000 2.419 312 S HA -0.075 4.395 4.470 0.000 0.000 0.233 312 S C 1.631 176.272 174.600 0.069 0.000 1.016 312 S CA 0.930 59.203 58.200 0.122 0.000 0.974 312 S CB -0.796 62.489 63.200 0.140 0.000 0.786 312 S HN 0.595 nan 8.310 nan 0.000 0.492 313 L N 1.764 123.021 121.223 0.058 0.000 1.970 313 L HA -0.016 4.324 4.340 0.000 0.000 0.212 313 L C 2.054 178.954 176.870 0.050 0.000 1.071 313 L CA 1.569 56.436 54.840 0.045 0.000 0.751 313 L CB -0.757 41.327 42.059 0.041 0.000 0.889 313 L HN 0.253 nan 8.230 nan 0.000 0.432 314 I N -0.296 120.311 120.570 0.062 0.000 2.335 314 I HA -0.287 3.883 4.170 0.000 0.000 0.251 314 I C 2.469 178.620 176.117 0.058 0.000 1.129 314 I CA 1.716 63.058 61.300 0.069 0.000 1.402 314 I CB -0.360 37.689 38.000 0.081 0.000 1.069 314 I HN 0.559 nan 8.210 nan 0.000 0.424 315 E N -0.751 119.479 120.200 0.049 0.000 2.106 315 E HA -0.189 4.161 4.350 0.000 0.000 0.192 315 E C 1.983 178.574 176.600 -0.016 0.000 0.984 315 E CA 1.677 58.101 56.400 0.039 0.000 0.806 315 E CB -0.077 29.645 29.700 0.038 0.000 0.750 315 E HN 0.500 nan 8.360 nan 0.000 0.458 316 T N 0.400 114.938 114.554 -0.026 0.000 2.777 316 T HA -0.069 4.281 4.350 0.000 0.000 0.266 316 T C 1.880 176.568 174.700 -0.020 0.000 1.040 316 T CA 1.099 63.169 62.100 -0.050 0.000 1.141 316 T CB -0.270 68.586 68.868 -0.020 0.000 0.868 316 T HN 0.306 nan 8.240 nan 0.000 0.444 317 A N 1.318 124.146 122.820 0.013 0.000 1.972 317 A HA -0.116 4.204 4.320 0.000 0.000 0.219 317 A C 2.492 180.092 177.584 0.028 0.000 1.169 317 A CA 1.866 53.918 52.037 0.025 0.000 0.635 317 A CB -1.125 17.907 19.000 0.054 0.000 0.810 317 A HN 0.464 nan 8.150 nan 0.000 0.446 318 T N 0.325 114.904 114.554 0.042 0.000 2.904 318 T HA -0.001 4.349 4.350 0.000 0.000 0.267 318 T C 1.706 176.424 174.700 0.030 0.000 1.059 318 T CA 1.143 63.283 62.100 0.066 0.000 1.137 318 T CB -0.311 68.626 68.868 0.114 0.000 0.879 318 T HN 0.400 nan 8.240 nan 0.000 0.467 319 L N 0.876 122.079 121.223 -0.033 0.000 2.131 319 L HA -0.123 4.217 4.340 0.000 0.000 0.210 319 L C 2.964 179.786 176.870 -0.081 0.000 1.092 319 L CA 0.901 55.669 54.840 -0.121 0.000 0.759 319 L CB -0.557 41.395 42.059 -0.178 0.000 0.903 319 L HN 0.184 nan 8.230 nan 0.000 0.435 320 Q N 0.037 119.832 119.800 -0.010 0.000 2.045 320 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 320 Q C 2.335 178.342 176.000 0.013 0.000 0.991 320 Q CA 1.849 57.683 55.803 0.052 0.000 0.851 320 Q CB -0.564 28.153 28.738 -0.034 0.000 0.911 320 Q HN 0.521 nan 8.270 nan 0.000 0.418 321 L N 0.839 122.067 121.223 0.008 0.000 2.093 321 L HA -0.151 4.190 4.340 0.000 0.000 0.208 321 L C 1.960 178.809 176.870 -0.035 0.000 1.085 321 L CA 1.266 56.135 54.840 0.049 0.000 0.755 321 L CB -0.100 42.004 42.059 0.075 0.000 0.904 321 L HN 0.209 nan 8.230 nan 0.000 0.435 322 E N 0.015 120.139 120.200 -0.127 0.000 2.268 322 E HA -0.171 4.179 4.350 0.000 0.000 0.195 322 E C 2.031 178.357 176.600 -0.456 0.000 0.995 322 E CA 0.814 56.987 56.400 -0.378 0.000 0.836 322 E CB -0.129 29.247 29.700 -0.540 0.000 0.763 322 E HN 0.658 nan 8.360 nan 0.000 0.491 323 A N 1.427 124.048 122.820 -0.332 0.000 2.067 323 A HA -0.103 4.217 4.320 0.000 0.000 0.217 323 A C 1.937 179.350 177.584 -0.286 0.000 1.156 323 A CA 0.881 52.679 52.037 -0.398 0.000 0.683 323 A CB -0.151 18.462 19.000 -0.645 0.000 0.808 323 A HN 0.155 nan 8.150 nan 0.000 0.455 324 N N 0.106 118.716 118.700 -0.149 0.000 2.407 324 N HA 0.065 4.806 4.740 0.000 0.000 0.182 324 N C 0.612 176.114 175.510 -0.014 0.000 1.079 324 N CA 0.066 53.093 53.050 -0.038 0.000 0.882 324 N CB 0.201 38.748 38.487 0.102 0.000 1.106 324 N HN 0.570 nan 8.380 nan 0.000 0.461 325 I N 1.112 121.675 120.570 -0.011 0.000 2.529 325 I HA 0.151 4.321 4.170 0.000 0.000 0.284 325 I C 1.463 177.604 176.117 0.041 0.000 1.082 325 I CA -0.332 60.977 61.300 0.016 0.000 1.406 325 I CB 1.223 39.250 38.000 0.045 0.000 1.405 325 I HN -0.138 nan 8.210 nan 0.000 0.548 326 T N 0.979 115.547 114.554 0.023 0.000 2.951 326 T HA -0.109 4.241 4.350 0.000 0.000 0.268 326 T C 1.017 175.752 174.700 0.059 0.000 1.073 326 T CA 0.928 63.046 62.100 0.031 0.000 1.134 326 T CB -0.602 68.267 68.868 0.003 0.000 0.884 326 T HN 0.836 nan 8.240 nan 0.000 0.479 327 N N 0.950 119.686 118.700 0.060 0.000 2.714 327 N HA 0.181 4.921 4.740 0.000 0.000 0.298 327 N C -0.468 175.106 175.510 0.106 0.000 1.298 327 N CA -0.842 52.242 53.050 0.058 0.000 1.007 327 N CB -0.627 37.867 38.487 0.011 0.000 1.318 327 N HN 0.406 nan 8.380 nan 0.000 0.516 331 H N 4.262 123.480 119.070 0.247 0.000 2.472 331 H HA 0.459 5.015 4.556 0.000 0.000 0.335 331 H C -0.923 174.272 175.328 -0.220 0.000 1.136 331 H CA -0.063 56.096 56.048 0.185 0.000 1.264 331 H CB 1.361 31.287 29.762 0.273 0.000 1.486 331 H HN 0.539 nan 8.280 nan 0.000 0.517 332 E N 3.144 122.821 120.200 -0.872 0.000 2.156 332 E HA 0.201 4.551 4.350 0.000 0.000 0.279 332 E C -1.422 174.794 176.600 -0.639 0.000 0.965 332 E CA -0.828 54.909 56.400 -1.105 0.000 0.789 332 E CB 0.568 29.843 29.700 -0.709 0.000 1.098 332 E HN 0.684 nan 8.360 nan 0.000 0.397 333 H N 3.218 121.961 119.070 -0.544 0.000 2.771 333 H HA 0.287 4.843 4.556 0.000 0.000 0.361 333 H C -1.911 173.220 175.328 -0.329 0.000 1.108 333 H CA -0.616 55.334 56.048 -0.163 0.000 1.201 333 H CB 0.809 30.759 29.762 0.314 0.000 1.681 333 H HN 0.505 nan 8.280 nan 0.000 0.534 334 Y N 6.638 126.437 120.300 -0.834 0.000 2.944 334 Y HA 0.224 4.774 4.550 0.000 0.000 0.335 334 Y C -1.626 173.794 175.900 -0.800 0.000 1.075 334 Y CA -2.073 55.530 58.100 -0.828 0.000 1.240 334 Y CB 1.154 38.754 38.460 -1.433 0.000 1.167 334 Y HN 0.627 nan 8.280 nan 0.000 0.555 335 P HA -0.193 nan 4.420 nan 0.000 0.220 335 P C 1.178 178.491 177.300 0.021 0.000 1.148 335 P CA 1.466 64.498 63.100 -0.113 0.000 0.803 335 P CB 0.451 32.246 31.700 0.159 0.000 0.782 336 A N -1.136 121.728 122.820 0.074 0.000 2.119 336 A HA -0.047 4.273 4.320 0.000 0.000 0.216 336 A C 1.826 179.509 177.584 0.165 0.000 1.152 336 A CA 0.458 52.562 52.037 0.111 0.000 0.708 336 A CB -1.452 17.602 19.000 0.090 0.000 0.805 336 A HN -0.029 nan 8.150 nan 0.000 0.460 337 F N 0.745 120.624 119.950 -0.118 0.000 2.202 337 F HA -0.146 4.381 4.527 0.000 0.000 0.301 337 F C 1.932 177.550 175.800 -0.304 0.000 1.082 337 F CA 1.640 59.555 58.000 -0.143 0.000 1.313 337 F CB -0.412 38.522 39.000 -0.111 0.000 1.024 337 F HN 0.110 nan 8.300 nan 0.000 0.495 338 K N -0.131 120.096 120.400 -0.289 0.000 2.362 338 K HA 0.021 4.341 4.320 0.000 0.000 0.200 338 K C 1.954 178.330 176.600 -0.374 0.000 1.046 338 K CA 0.885 56.687 56.287 -0.809 0.000 0.952 338 K CB -0.571 31.614 32.500 -0.526 0.000 0.753 338 K HN 0.176 nan 8.250 nan 0.000 0.466 339 A N 0.509 123.244 122.820 -0.141 0.000 2.238 339 A HA 0.041 4.362 4.320 0.000 0.000 0.210 339 A C -0.182 177.394 177.584 -0.014 0.000 1.179 339 A CA -0.156 51.854 52.037 -0.045 0.000 0.827 339 A CB -0.072 18.917 19.000 -0.019 0.000 0.856 339 A HN 0.110 nan 8.150 nan 0.000 0.488 340 D N 2.221 122.607 120.400 -0.024 0.000 2.488 340 D HA 0.108 4.748 4.640 0.000 0.000 0.238 340 D C -0.451 175.879 176.300 0.050 0.000 1.138 340 D CA 0.518 54.511 54.000 -0.012 0.000 0.873 340 D CB 0.456 41.226 40.800 -0.049 0.000 1.183 340 D HN 0.246 nan 8.370 nan 0.000 0.458 341 D N 1.518 121.933 120.400 0.024 0.000 2.412 341 D HA 0.290 4.930 4.640 0.000 0.000 0.257 341 D C 1.387 177.721 176.300 0.056 0.000 1.217 341 D CA 0.568 54.593 54.000 0.042 0.000 0.897 341 D CB 0.957 41.771 40.800 0.022 0.000 1.132 341 D HN 0.638 nan 8.370 nan 0.000 0.493 342 G N 2.569 111.420 108.800 0.084 0.000 2.144 342 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 342 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 342 G C 0.151 175.104 174.900 0.088 0.000 0.988 342 G CA -0.219 44.929 45.100 0.080 0.000 0.659 342 G HN 0.561 nan 8.290 nan 0.000 0.522 343 Y N 1.040 121.347 120.300 0.013 0.000 2.610 343 Y HA 0.431 4.982 4.550 0.000 0.000 0.332 343 Y C 0.221 176.143 175.900 0.037 0.000 1.201 343 Y CA 0.084 58.193 58.100 0.015 0.000 1.465 343 Y CB 0.950 39.429 38.460 0.030 0.000 1.283 343 Y HN 0.183 nan 8.280 nan 0.000 0.563 344 V N 7.030 126.459 119.914 -0.808 0.000 2.350 344 V HA 0.177 4.297 4.120 0.000 0.000 0.285 344 V C -0.555 175.015 176.094 -0.874 0.000 1.014 344 V CA -0.944 61.005 62.300 -0.585 0.000 0.831 344 V CB 1.184 32.840 31.823 -0.279 0.000 1.000 344 V HN 0.719 nan 8.190 nan 0.000 0.433 345 E N 3.795 123.676 120.200 -0.532 0.000 2.257 345 E HA 0.186 4.536 4.350 0.000 0.000 0.278 345 E C 0.653 177.190 176.600 -0.106 0.000 1.049 345 E CA -0.046 56.229 56.400 -0.209 0.000 0.876 345 E CB 1.542 31.298 29.700 0.094 0.000 1.035 345 E HN 0.534 nan 8.360 nan 0.000 0.419 346 V N 3.058 122.931 119.914 -0.069 0.000 3.354 346 V HA 0.299 4.419 4.120 0.000 0.000 0.258 346 V C 0.607 176.693 176.094 -0.014 0.000 1.159 346 V CA 0.230 62.499 62.300 -0.051 0.000 1.125 346 V CB -0.430 31.359 31.823 -0.057 0.000 0.774 346 V HN 0.447 nan 8.190 nan 0.000 0.464 347 L N 0.670 121.907 121.223 0.024 0.000 2.334 347 L HA 0.525 4.865 4.340 0.000 0.000 0.276 347 L C 1.219 178.114 176.870 0.041 0.000 1.014 347 L CA -0.466 54.393 54.840 0.031 0.000 0.815 347 L CB 1.965 44.050 42.059 0.043 0.000 1.268 347 L HN 0.086 nan 8.230 nan 0.000 0.428 348 E N 1.052 121.270 120.200 0.030 0.000 2.150 348 E HA -0.136 4.214 4.350 0.000 0.000 0.193 348 E C 0.437 177.062 176.600 0.043 0.000 0.985 348 E CA 0.959 57.379 56.400 0.034 0.000 0.814 348 E CB 0.152 29.867 29.700 0.024 0.000 0.752 348 E HN 0.550 nan 8.360 nan 0.000 0.466 349 N N 1.247 119.972 118.700 0.042 0.000 2.791 349 N HA 0.137 4.877 4.740 0.000 0.000 0.265 349 N C -2.672 172.871 175.510 0.054 0.000 1.580 349 N CA -1.471 51.607 53.050 0.046 0.000 0.809 349 N CB 0.894 39.402 38.487 0.035 0.000 1.178 349 N HN -0.121 nan 8.380 nan 0.000 0.499 350 P HA 0.192 nan 4.420 nan 0.000 0.272 350 P C -2.755 174.597 177.300 0.087 0.000 1.230 350 P CA -0.883 62.270 63.100 0.088 0.000 0.788 350 P CB 0.254 32.034 31.700 0.134 0.000 0.949 351 P HA 0.081 nan 4.420 nan 0.000 0.271 351 P C -0.556 176.886 177.300 0.237 0.000 1.220 351 P CA 0.213 63.357 63.100 0.074 0.000 0.768 351 P CB 0.434 32.035 31.700 -0.164 0.000 0.848 352 S N 2.877 118.734 115.700 0.262 0.000 2.478 352 S HA 0.432 4.902 4.470 0.000 0.000 0.312 352 S C 0.400 175.039 174.600 0.065 0.000 1.094 352 S CA -0.531 57.785 58.200 0.193 0.000 1.081 352 S CB 0.255 63.507 63.200 0.087 0.000 1.007 352 S HN 0.249 nan 8.310 nan 0.000 0.475 353 I N 2.106 122.551 120.570 -0.207 0.000 2.779 353 I HA 0.409 4.580 4.170 0.000 0.000 0.285 353 I C 0.763 176.648 176.117 -0.387 0.000 1.134 353 I CA 0.088 60.927 61.300 -0.768 0.000 1.398 353 I CB 0.700 38.189 38.000 -0.852 0.000 1.404 353 I HN 0.515 nan 8.210 nan 0.000 0.587 354 S N 2.700 118.167 115.700 -0.388 0.000 2.496 354 S HA 0.417 4.887 4.470 0.000 0.000 0.221 354 S C -0.233 174.251 174.600 -0.193 0.000 1.260 354 S CA -0.396 57.674 58.200 -0.217 0.000 1.181 354 S CB -0.252 62.867 63.200 -0.135 0.000 1.136 354 S HN 0.703 nan 8.310 nan 0.000 0.467 355 S N 2.809 118.365 115.700 -0.240 0.000 3.706 355 S HA -0.145 4.325 4.470 0.000 0.000 0.363 355 S C 1.128 175.573 174.600 -0.258 0.000 0.999 355 S CA 1.169 59.239 58.200 -0.216 0.000 1.143 355 S CB -1.741 61.403 63.200 -0.094 0.000 0.902 355 S HN 2.290 nan 8.310 nan 0.000 0.476 356 G N -1.108 107.342 108.800 -0.584 0.000 2.148 356 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 356 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 356 G C -0.270 174.286 174.900 -0.573 0.000 0.981 356 G CA 0.554 45.246 45.100 -0.681 0.000 0.670 356 G HN 0.748 nan 8.290 nan 0.000 0.528 357 Y N -1.393 118.635 120.300 -0.453 0.000 2.499 357 Y HA 0.731 5.281 4.550 0.000 0.000 0.347 357 Y C -0.191 175.414 175.900 -0.492 0.000 0.987 357 Y CA -1.222 56.680 58.100 -0.330 0.000 1.044 357 Y CB 1.595 39.942 38.460 -0.190 0.000 1.245 357 Y HN 0.021 nan 8.280 nan 0.000 0.461 358 F N 1.879 121.820 119.950 -0.014 0.000 2.495 358 F HA 0.404 4.932 4.527 0.000 0.000 0.327 358 F C 0.312 176.065 175.800 -0.077 0.000 1.103 358 F CA -1.100 56.831 58.000 -0.115 0.000 0.949 358 F CB 1.405 40.236 39.000 -0.282 0.000 1.142 358 F HN 0.407 nan 8.300 nan 0.000 0.457 362 N N -1.081 117.666 118.700 0.079 0.000 2.159 362 N HA 0.281 5.021 4.740 0.000 0.000 0.217 362 N C 0.781 176.283 175.510 -0.015 0.000 1.223 362 N CA 0.485 53.573 53.050 0.065 0.000 0.896 362 N CB 0.754 39.279 38.487 0.064 0.000 1.064 362 N HN 0.624 nan 8.380 nan 0.000 0.518 363 G N 1.453 110.240 108.800 -0.022 0.000 2.606 363 G HA2 0.251 4.211 3.960 0.000 0.000 0.252 363 G HA3 0.251 4.211 3.960 0.000 0.000 0.252 363 G C -2.325 172.528 174.900 -0.080 0.000 1.206 363 G CA -0.728 44.349 45.100 -0.038 0.000 0.861 363 G HN -0.062 nan 8.290 nan 0.000 0.561 364 P HA 0.166 nan 4.420 nan 0.000 0.268 364 P C 1.114 178.364 177.300 -0.083 0.000 1.208 364 P CA 1.078 64.128 63.100 -0.084 0.000 0.777 364 P CB 0.569 32.240 31.700 -0.048 0.000 0.875 365 G N 1.647 110.389 108.800 -0.098 0.000 2.611 365 G HA2 -0.334 3.626 3.960 0.000 0.000 0.301 365 G HA3 -0.334 3.626 3.960 0.000 0.000 0.301 365 G C 0.946 175.788 174.900 -0.098 0.000 1.233 365 G CA 0.435 45.493 45.100 -0.069 0.000 0.993 365 G HN 0.495 nan 8.290 nan 0.000 0.553 366 L N 2.303 123.501 121.223 -0.041 0.000 2.478 366 L HA 0.314 4.654 4.340 0.000 0.000 0.223 366 L C 2.235 179.086 176.870 -0.032 0.000 1.140 366 L CA 0.940 55.759 54.840 -0.034 0.000 0.842 366 L CB -0.685 41.378 42.059 0.008 0.000 0.953 366 L HN 1.952 nan 8.230 nan 0.000 0.452 367 G N 0.842 109.621 108.800 -0.036 0.000 2.298 367 G HA2 -0.129 3.831 3.960 0.000 0.000 0.287 367 G HA3 -0.129 3.831 3.960 0.000 0.000 0.287 367 G C 0.008 174.905 174.900 -0.005 0.000 1.075 367 G CA 0.237 45.323 45.100 -0.024 0.000 0.960 367 G HN 0.562 nan 8.290 nan 0.000 0.502 368 A N -0.843 121.977 122.820 0.001 0.000 2.427 368 A HA 0.831 5.151 4.320 0.000 0.000 0.298 368 A C -0.486 177.104 177.584 0.010 0.000 1.036 368 A CA -0.375 51.667 52.037 0.009 0.000 0.701 368 A CB 2.288 21.296 19.000 0.014 0.000 1.250 368 A HN 1.305 nan 8.150 nan 0.000 0.412 369 V N 3.673 123.593 119.914 0.011 0.000 2.378 369 V HA 0.345 4.465 4.120 0.000 0.000 0.288 369 V C -0.050 176.046 176.094 0.003 0.000 1.016 369 V CA -0.356 61.949 62.300 0.008 0.000 0.840 369 V CB 1.227 33.056 31.823 0.010 0.000 0.994 369 V HN 0.801 nan 8.190 nan 0.000 0.431 370 L N 5.348 126.567 121.223 -0.007 0.000 2.397 370 L HA 0.426 4.766 4.340 0.000 0.000 0.271 370 L C 0.004 176.857 176.870 -0.029 0.000 1.148 370 L CA -0.190 54.632 54.840 -0.029 0.000 0.825 370 L CB 0.954 42.977 42.059 -0.060 0.000 1.117 370 L HN 0.508 nan 8.230 nan 0.000 0.456 371 I N 4.497 125.047 120.570 -0.033 0.000 2.256 371 I HA 0.045 4.216 4.170 0.000 0.000 0.294 371 I C 1.075 177.167 176.117 -0.041 0.000 1.127 371 I CA -0.434 60.854 61.300 -0.021 0.000 1.247 371 I CB 0.547 38.543 38.000 -0.007 0.000 1.460 371 I HN 0.621 nan 8.210 nan 0.000 0.511 372 K N 4.349 124.727 120.400 -0.036 0.000 2.160 372 K HA -0.203 4.117 4.320 0.000 0.000 0.206 372 K C 1.917 178.509 176.600 -0.013 0.000 1.047 372 K CA 1.237 57.499 56.287 -0.041 0.000 0.930 372 K CB -0.267 32.232 32.500 -0.002 0.000 0.720 372 K HN 0.501 nan 8.250 nan 0.000 0.450 373 R N 1.083 121.583 120.500 0.001 0.000 2.120 373 R HA -0.093 4.247 4.340 0.000 0.000 0.234 373 R C 1.549 177.857 176.300 0.014 0.000 1.123 373 R CA 1.380 57.486 56.100 0.010 0.000 0.975 373 R CB 0.016 30.323 30.300 0.011 0.000 0.866 373 R HN 0.137 nan 8.270 nan 0.000 0.446 374 N N 0.568 119.275 118.700 0.013 0.000 2.216 374 N HA -0.102 4.638 4.740 0.000 0.000 0.183 374 N C 1.698 177.269 175.510 0.102 0.000 1.017 374 N CA 1.525 54.598 53.050 0.039 0.000 0.861 374 N CB -0.066 38.427 38.487 0.011 0.000 0.986 374 N HN 0.502 nan 8.380 nan 0.000 0.428 375 I N -2.130 118.467 120.570 0.045 0.000 3.427 375 I HA 0.209 4.379 4.170 0.000 0.000 0.288 375 I C 1.861 178.098 176.117 0.200 0.000 1.249 375 I CA 0.506 61.870 61.300 0.107 0.000 1.421 375 I CB 0.012 37.863 38.000 -0.248 0.000 1.086 375 I HN -0.222 nan 8.210 nan 0.000 0.448 376 E N 2.875 123.145 120.200 0.118 0.000 2.114 376 E HA -0.162 4.188 4.350 0.000 0.000 0.199 376 E C -0.568 176.096 176.600 0.107 0.000 1.008 376 E CA 2.130 58.638 56.400 0.181 0.000 0.810 376 E CB -1.419 28.334 29.700 0.090 0.000 0.739 376 E HN 0.395 nan 8.360 nan 0.000 0.456 377 P HA -0.108 nan 4.420 nan 0.000 0.228 377 P C -0.064 176.999 177.300 -0.396 0.000 1.151 377 P CA 1.066 63.985 63.100 -0.301 0.000 0.770 377 P CB -0.047 31.343 31.700 -0.518 0.000 0.786 378 Y N -2.281 118.127 120.300 0.180 0.000 2.584 378 Y HA 0.265 4.815 4.550 0.000 0.000 0.254 378 Y C 0.777 176.842 175.900 0.275 0.000 1.177 378 Y CA -1.229 56.999 58.100 0.214 0.000 1.216 378 Y CB -0.441 38.138 38.460 0.198 0.000 1.172 378 Y HN -0.161 nan 8.280 nan 0.000 0.529 379 L N 0.058 121.471 121.223 0.317 0.000 2.615 379 L HA -0.128 4.212 4.340 0.000 0.000 0.271 379 L C 0.577 177.497 176.870 0.084 0.000 1.183 379 L CA 0.525 55.392 54.840 0.045 0.000 0.933 379 L CB 0.261 42.310 42.059 -0.017 0.000 1.199 379 L HN 0.492 nan 8.230 nan 0.000 0.487 380 W N 5.257 126.476 121.300 -0.135 0.000 2.640 380 W HA 0.552 5.213 4.660 0.000 0.000 0.271 380 W C 0.257 176.719 176.519 -0.094 0.000 1.218 380 W CA 0.678 57.982 57.345 -0.069 0.000 1.382 380 W CB 0.334 29.775 29.460 -0.032 0.000 1.067 380 W HN 0.688 nan 8.180 nan 0.000 0.590 381 A N -0.116 122.706 122.820 0.004 0.000 2.604 381 A HA 0.659 4.979 4.320 0.000 0.000 0.295 381 A C -1.287 176.243 177.584 -0.089 0.000 1.067 381 A CA -0.542 51.427 52.037 -0.113 0.000 0.683 381 A CB 1.016 19.992 19.000 -0.040 0.000 1.281 381 A HN -0.127 nan 8.150 nan 0.000 0.407 382 S N -0.051 115.595 115.700 -0.091 0.000 2.672 382 S HA 0.565 5.035 4.470 0.000 0.000 0.291 382 S C -0.862 173.715 174.600 -0.039 0.000 1.145 382 S CA -0.411 57.751 58.200 -0.063 0.000 1.013 382 S CB 1.045 64.205 63.200 -0.066 0.000 1.017 382 S HN 0.917 nan 8.310 nan 0.000 0.487 383 C N 3.099 122.391 119.300 -0.013 0.000 2.322 383 C HA 0.922 5.382 4.460 0.000 0.000 0.324 383 C C 0.839 175.829 174.990 0.000 0.000 1.284 383 C CA -0.697 58.317 59.018 -0.006 0.000 1.606 383 C CB 0.097 27.843 27.740 0.011 0.000 2.251 383 C HN 0.986 nan 8.230 nan 0.000 0.502 384 T N 0.000 114.550 114.554 -0.006 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 384 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658