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 1yp4_1_A DATA FIRST_RESID 11 DATA SEQUENCE TCLDPDASRS VLGIILGGGA GTRLYPLTKK RAKPAVPLGA NYRLIDIPVS DATA SEQUENCE NCLNSNISKI YVLTQFNSAS LNRHLSRAYA XXXXXXXXXG FVEVLAAQQS DATA SEQUENCE PENPDWFQGT ADAVRQYLWL FEEHTVLEYL ILAGDHLYRM DYEKFIQAHR DATA SEQUENCE ETDADITVAA LPMDEKRATA FGLMKIDEEG RIIEFAEKPQ GEQLQAMKVD DATA SEQUENCE TTILGLDDKR AKEMPFIASM GIYVISKDVM LNLLRDKFPG ANDFGSEVIP DATA SEQUENCE GATSLGMRVQ AYLYDGYWED IGTIEAFYNA NLGITKKPVP DFSFYDRSAP DATA SEQUENCE IYTQPRYLPP SKMLDADVTD SVIGEGCVIK NCKIHHSVVG LRSCISEGAI DATA SEQUENCE IEDSLLMGAD YYETDADRKL LAAKGSVPIG IGKNCHIKRA IIDKNARIGD DATA SEQUENCE NVKIINKDNV QEAARETDGY FIKSGIVTVI KDALIPSGII I 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.717 174.700 0.028 0.000 1.109 11 T CA 0.000 62.118 62.100 0.030 0.000 1.349 11 T CB 0.000 68.884 68.868 0.027 0.000 0.612 12 C N 2.198 121.513 119.300 0.025 0.000 2.634 12 C HA 0.857 5.316 4.460 -0.001 0.000 0.313 12 C C -0.632 174.370 174.990 0.021 0.000 1.198 12 C CA -0.781 58.251 59.018 0.022 0.000 1.605 12 C CB 0.111 27.862 27.740 0.018 0.000 2.196 12 C HN 0.817 nan 8.230 nan 0.000 0.486 13 L N 3.679 124.914 121.223 0.020 0.000 2.334 13 L HA 0.514 4.854 4.340 -0.001 0.000 0.277 13 L C -0.668 176.209 176.870 0.013 0.000 1.075 13 L CA 0.337 55.186 54.840 0.016 0.000 0.804 13 L CB 1.335 43.403 42.059 0.015 0.000 1.174 13 L HN 0.742 nan 8.230 nan 0.000 0.438 14 D N 3.614 124.021 120.400 0.011 0.000 2.613 14 D HA 0.317 4.957 4.640 -0.001 0.000 0.230 14 D C -2.336 173.970 176.300 0.010 0.000 1.365 14 D CA -0.833 53.173 54.000 0.011 0.000 0.976 14 D CB 1.516 42.322 40.800 0.011 0.000 1.415 14 D HN 0.170 nan 8.370 nan 0.000 0.589 15 P HA 0.185 nan 4.420 nan 0.000 0.269 15 P C -0.384 176.921 177.300 0.007 0.000 1.215 15 P CA -0.314 62.791 63.100 0.010 0.000 0.780 15 P CB 0.739 32.446 31.700 0.011 0.000 0.898 16 D N 0.616 121.020 120.400 0.008 0.000 2.382 16 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 16 D C 1.066 177.367 176.300 0.000 0.000 1.146 16 D CA -0.276 53.728 54.000 0.006 0.000 0.897 16 D CB 0.921 41.726 40.800 0.007 0.000 1.197 16 D HN 0.393 nan 8.370 nan 0.000 0.432 17 A N 2.081 124.900 122.820 -0.001 0.000 1.986 17 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 17 A C 2.270 179.838 177.584 -0.026 0.000 1.171 17 A CA 2.140 54.171 52.037 -0.011 0.000 0.640 17 A CB -0.769 18.234 19.000 0.005 0.000 0.811 17 A HN 0.650 nan 8.150 nan 0.000 0.451 18 S N -0.690 114.997 115.700 -0.022 0.000 2.370 18 S HA -0.178 4.292 4.470 -0.001 0.000 0.226 18 S C 2.078 176.659 174.600 -0.032 0.000 1.033 18 S CA 1.660 59.838 58.200 -0.037 0.000 1.011 18 S CB -0.222 62.965 63.200 -0.023 0.000 0.852 18 S HN 0.690 nan 8.310 nan 0.000 0.457 19 R N 0.094 120.589 120.500 -0.009 0.000 2.237 19 R HA 0.185 4.525 4.340 -0.001 0.000 0.195 19 R C 2.001 178.312 176.300 0.018 0.000 0.956 19 R CA 0.934 57.041 56.100 0.012 0.000 1.029 19 R CB 0.046 30.359 30.300 0.021 0.000 0.972 19 R HN 0.536 nan 8.270 nan 0.000 0.493 20 S N -0.775 114.927 115.700 0.003 0.000 2.539 20 S HA 0.229 4.699 4.470 -0.001 0.000 0.221 20 S C 0.334 174.926 174.600 -0.014 0.000 0.987 20 S CA -0.514 57.688 58.200 0.003 0.000 0.929 20 S CB 0.678 63.878 63.200 -0.001 0.000 0.832 20 S HN -0.123 nan 8.310 nan 0.000 0.492 21 V N 1.909 121.806 119.914 -0.028 0.000 2.735 21 V HA 0.653 4.772 4.120 -0.001 0.000 0.310 21 V C -1.157 174.900 176.094 -0.062 0.000 1.061 21 V CA -0.901 61.372 62.300 -0.045 0.000 0.913 21 V CB 1.878 33.663 31.823 -0.063 0.000 1.005 21 V HN 0.421 nan 8.190 nan 0.000 0.428 22 L N 3.538 124.745 121.223 -0.026 0.000 2.343 22 L HA 0.868 5.207 4.340 -0.001 0.000 0.278 22 L C 0.316 177.085 176.870 -0.167 0.000 0.996 22 L CA 0.116 54.892 54.840 -0.106 0.000 0.831 22 L CB 1.319 43.385 42.059 0.012 0.000 1.232 22 L HN 0.733 nan 8.230 nan 0.000 0.413 23 G N 5.965 114.613 108.800 -0.254 0.000 2.353 23 G HA2 0.569 4.529 3.960 -0.001 0.000 0.284 23 G HA3 0.569 4.529 3.960 -0.001 0.000 0.284 23 G C -0.690 174.047 174.900 -0.272 0.000 1.172 23 G CA -0.339 44.612 45.100 -0.247 0.000 0.854 23 G HN 0.609 nan 8.290 nan 0.000 0.485 24 I N 3.028 123.431 120.570 -0.280 0.000 2.448 24 I HA 0.276 4.445 4.170 -0.001 0.000 0.281 24 I C -0.366 175.628 176.117 -0.205 0.000 1.027 24 I CA -0.479 60.635 61.300 -0.309 0.000 1.111 24 I CB 1.753 39.404 38.000 -0.582 0.000 1.236 24 I HN 0.248 nan 8.210 nan 0.000 0.452 25 I N 6.613 127.103 120.570 -0.134 0.000 2.353 25 I HA 0.259 4.428 4.170 -0.001 0.000 0.293 25 I C -0.056 176.012 176.117 -0.082 0.000 0.992 25 I CA -0.524 60.719 61.300 -0.094 0.000 1.268 25 I CB 1.290 39.246 38.000 -0.073 0.000 1.387 25 I HN 0.380 nan 8.210 nan 0.000 0.478 26 L N 6.452 127.631 121.223 -0.072 0.000 2.389 26 L HA 0.251 4.591 4.340 -0.001 0.000 0.265 26 L C 1.618 178.450 176.870 -0.062 0.000 1.167 26 L CA -0.169 54.633 54.840 -0.064 0.000 1.045 26 L CB 0.450 42.479 42.059 -0.049 0.000 1.351 26 L HN 0.882 nan 8.230 nan 0.000 0.419 27 G N 1.391 110.150 108.800 -0.068 0.000 2.462 27 G HA2 0.190 4.149 3.960 -0.001 0.000 0.220 27 G HA3 0.190 4.149 3.960 -0.001 0.000 0.220 27 G C 0.744 175.587 174.900 -0.094 0.000 1.121 27 G CA 0.777 45.828 45.100 -0.082 0.000 0.758 27 G HN 0.737 nan 8.290 nan 0.000 0.559 28 G N -2.911 105.840 108.800 -0.081 0.000 2.333 28 G HA2 0.526 4.486 3.960 -0.001 0.000 0.330 28 G HA3 0.526 4.486 3.960 -0.001 0.000 0.330 28 G C 0.107 174.975 174.900 -0.054 0.000 1.465 28 G CA -0.210 44.849 45.100 -0.069 0.000 0.996 28 G HN 0.787 nan 8.290 nan 0.000 0.655 29 G N -0.583 108.198 108.800 -0.032 0.000 3.329 29 G HA2 0.665 4.624 3.960 -0.001 0.000 0.180 29 G HA3 0.665 4.624 3.960 -0.001 0.000 0.180 29 G C 1.627 176.572 174.900 0.076 0.000 1.640 29 G CA 0.987 46.054 45.100 -0.054 0.000 1.018 29 G HN 1.862 nan 8.290 nan 0.000 0.581 30 A N -1.039 121.764 122.820 -0.029 0.000 2.209 30 A HA 0.408 4.728 4.320 -0.001 0.000 0.212 30 A C 1.883 179.524 177.584 0.095 0.000 1.158 30 A CA 1.524 53.525 52.037 -0.061 0.000 0.742 30 A CB -0.870 17.993 19.000 -0.229 0.000 0.790 30 A HN 2.253 nan 8.150 nan 0.000 0.472 31 G N -0.664 108.213 108.800 0.129 0.000 2.221 31 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.265 31 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.265 31 G C 0.811 175.761 174.900 0.083 0.000 1.041 31 G CA 1.227 46.399 45.100 0.119 0.000 0.807 31 G HN 1.089 nan 8.290 nan 0.000 0.502 32 T N -1.974 112.595 114.554 0.025 0.000 2.881 32 T HA -0.009 4.340 4.350 -0.001 0.000 0.270 32 T C 2.189 176.901 174.700 0.020 0.000 1.068 32 T CA 1.332 63.427 62.100 -0.008 0.000 1.131 32 T CB -0.084 68.765 68.868 -0.033 0.000 0.871 32 T HN 0.495 nan 8.240 nan 0.000 0.479 33 R N 0.027 120.539 120.500 0.020 0.000 2.161 33 R HA 0.242 4.581 4.340 -0.001 0.000 0.213 33 R C 1.240 177.539 176.300 -0.002 0.000 1.055 33 R CA 0.436 56.543 56.100 0.013 0.000 0.996 33 R CB -0.315 29.988 30.300 0.005 0.000 0.901 33 R HN 0.303 nan 8.270 nan 0.000 0.456 34 L N 0.320 121.528 121.223 -0.026 0.000 2.818 34 L HA 0.217 4.556 4.340 -0.001 0.000 0.243 34 L C -0.328 176.469 176.870 -0.122 0.000 1.185 34 L CA -0.472 54.304 54.840 -0.107 0.000 0.988 34 L CB -0.491 41.448 42.059 -0.199 0.000 1.292 34 L HN -0.035 nan 8.230 nan 0.000 0.519 35 Y N 2.292 122.480 120.300 -0.187 0.000 2.497 35 Y HA 0.174 4.723 4.550 -0.001 0.000 0.334 35 Y C -1.178 174.488 175.900 -0.389 0.000 1.199 35 Y CA -0.933 56.997 58.100 -0.283 0.000 1.425 35 Y CB 0.859 39.142 38.460 -0.296 0.000 1.291 35 Y HN 0.148 nan 8.280 nan 0.000 0.562 36 P HA 0.061 nan 4.420 nan 0.000 0.258 36 P C 0.578 177.459 177.300 -0.699 0.000 1.416 36 P CA 0.465 62.769 63.100 -1.327 0.000 0.927 36 P CB 0.105 31.097 31.700 -1.180 0.000 1.444 37 L N 0.324 121.281 121.223 -0.443 0.000 2.362 37 L HA -0.048 4.292 4.340 -0.001 0.000 0.219 37 L C 1.927 178.637 176.870 -0.267 0.000 1.134 37 L CA 1.852 56.499 54.840 -0.320 0.000 0.807 37 L CB -0.925 40.913 42.059 -0.368 0.000 0.927 37 L HN 0.149 nan 8.230 nan 0.000 0.447 38 T N -4.460 109.931 114.554 -0.272 0.000 3.092 38 T HA 0.026 4.376 4.350 -0.001 0.000 0.258 38 T C 0.741 175.425 174.700 -0.028 0.000 1.031 38 T CA -0.431 61.621 62.100 -0.080 0.000 0.925 38 T CB -0.017 68.885 68.868 0.057 0.000 1.036 38 T HN 0.035 nan 8.240 nan 0.000 0.544 39 K N 2.799 123.016 120.400 -0.305 0.000 2.366 39 K HA 0.017 4.336 4.320 -0.001 0.000 0.279 39 K C -0.030 176.572 176.600 0.004 0.000 1.098 39 K CA 0.186 56.363 56.287 -0.183 0.000 1.087 39 K CB -0.195 32.076 32.500 -0.383 0.000 0.901 39 K HN 0.277 nan 8.250 nan 0.000 0.463 40 K N 1.527 121.997 120.400 0.116 0.000 3.160 40 K HA -0.252 4.067 4.320 -0.001 0.000 0.280 40 K C -0.335 176.396 176.600 0.217 0.000 1.154 40 K CA 0.900 57.290 56.287 0.172 0.000 0.822 40 K CB -1.179 31.374 32.500 0.088 0.000 1.239 40 K HN 0.692 nan 8.250 nan 0.000 0.489 41 R N 0.251 120.909 120.500 0.264 0.000 2.518 41 R HA 0.456 4.796 4.340 -0.001 0.000 0.296 41 R C -0.680 175.587 176.300 -0.055 0.000 1.080 41 R CA 0.051 56.198 56.100 0.078 0.000 0.922 41 R CB 1.382 31.675 30.300 -0.012 0.000 1.184 41 R HN 0.183 nan 8.270 nan 0.000 0.445 42 A N 3.561 126.125 122.820 -0.426 0.000 2.561 42 A HA -0.000 4.320 4.320 -0.001 0.000 0.234 42 A C 1.109 178.467 177.584 -0.377 0.000 1.055 42 A CA 0.190 51.708 52.037 -0.866 0.000 0.756 42 A CB 0.399 18.968 19.000 -0.719 0.000 0.986 42 A HN 1.026 nan 8.150 nan 0.000 0.505 43 K N 1.854 122.071 120.400 -0.305 0.000 2.074 43 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 43 K C -1.004 175.505 176.600 -0.152 0.000 1.048 43 K CA 2.201 58.387 56.287 -0.168 0.000 0.926 43 K CB -0.765 31.663 32.500 -0.120 0.000 0.713 43 K HN 0.571 nan 8.250 nan 0.000 0.444 44 P HA -0.112 nan 4.420 nan 0.000 0.222 44 P C 0.282 177.522 177.300 -0.101 0.000 1.147 44 P CA 1.359 64.396 63.100 -0.105 0.000 0.790 44 P CB 0.114 31.757 31.700 -0.094 0.000 0.780 45 A N -1.172 121.572 122.820 -0.127 0.000 2.218 45 A HA 0.081 4.401 4.320 -0.001 0.000 0.209 45 A C 0.827 178.344 177.584 -0.112 0.000 1.168 45 A CA 0.062 52.025 52.037 -0.124 0.000 0.804 45 A CB -0.732 18.204 19.000 -0.107 0.000 0.834 45 A HN -0.033 nan 8.150 nan 0.000 0.482 46 V N 2.321 122.170 119.914 -0.108 0.000 2.557 46 V HA 0.044 4.163 4.120 -0.001 0.000 0.301 46 V C -2.229 173.855 176.094 -0.018 0.000 1.026 46 V CA -0.727 61.511 62.300 -0.102 0.000 1.137 46 V CB 0.343 32.050 31.823 -0.192 0.000 0.917 46 V HN 0.272 nan 8.190 nan 0.000 0.484 47 P HA 0.248 nan 4.420 nan 0.000 0.268 47 P C -0.780 176.648 177.300 0.214 0.000 1.204 47 P CA -0.038 63.101 63.100 0.065 0.000 0.768 47 P CB 0.618 32.337 31.700 0.031 0.000 0.842 48 L N 2.324 123.648 121.223 0.169 0.000 2.409 48 L HA 0.671 5.011 4.340 -0.001 0.000 0.262 48 L C 0.618 177.504 176.870 0.027 0.000 0.992 48 L CA -0.057 54.883 54.840 0.168 0.000 0.817 48 L CB 1.498 43.702 42.059 0.242 0.000 1.350 48 L HN 0.592 nan 8.230 nan 0.000 0.411 49 G N 3.678 112.412 108.800 -0.110 0.000 2.422 49 G HA2 0.063 4.022 3.960 -0.001 0.000 0.301 49 G HA3 0.063 4.022 3.960 -0.001 0.000 0.301 49 G C 1.039 175.825 174.900 -0.189 0.000 0.981 49 G CA 1.412 46.345 45.100 -0.278 0.000 0.994 49 G HN 2.274 nan 8.290 nan 0.000 0.514 50 A N -1.459 121.289 122.820 -0.120 0.000 2.070 50 A HA -0.354 3.966 4.320 -0.001 0.000 0.231 50 A C 1.547 179.026 177.584 -0.174 0.000 0.501 50 A CA 2.416 54.377 52.037 -0.126 0.000 1.119 50 A CB -1.544 17.376 19.000 -0.133 0.000 1.430 50 A HN 1.309 nan 8.150 nan 0.000 0.706 51 N N -2.131 116.389 118.700 -0.300 0.000 2.171 51 N HA 0.431 5.171 4.740 -0.001 0.000 0.212 51 N C -0.113 175.023 175.510 -0.624 0.000 1.184 51 N CA 0.179 52.924 53.050 -0.508 0.000 0.888 51 N CB 0.511 38.580 38.487 -0.698 0.000 1.038 51 N HN 0.672 nan 8.380 nan 0.000 0.517 52 Y N 0.181 120.410 120.300 -0.117 0.000 2.805 52 Y HA 0.587 5.137 4.550 -0.001 0.000 0.321 52 Y C 0.102 175.973 175.900 -0.048 0.000 1.203 52 Y CA -1.064 57.017 58.100 -0.032 0.000 1.165 52 Y CB 0.938 39.410 38.460 0.020 0.000 1.371 52 Y HN -0.365 nan 8.280 nan 0.000 0.564 53 R N -0.052 120.541 120.500 0.154 0.000 2.771 53 R HA 0.434 4.774 4.340 -0.001 0.000 0.274 53 R C 0.502 176.853 176.300 0.085 0.000 0.987 53 R CA -0.795 55.306 56.100 0.002 0.000 0.908 53 R CB 1.972 32.096 30.300 -0.294 0.000 1.213 53 R HN 0.592 nan 8.270 nan 0.000 0.468 54 L N 1.169 122.433 121.223 0.068 0.000 1.997 54 L HA -0.281 4.059 4.340 -0.001 0.000 0.216 54 L C 2.263 179.162 176.870 0.049 0.000 1.074 54 L CA 1.632 56.515 54.840 0.072 0.000 0.763 54 L CB -0.425 41.650 42.059 0.026 0.000 0.890 54 L HN 0.643 nan 8.230 nan 0.000 0.434 55 I N 0.394 120.979 120.570 0.025 0.000 2.399 55 I HA -0.318 3.852 4.170 -0.001 0.000 0.254 55 I C 1.936 178.118 176.117 0.108 0.000 1.146 55 I CA 1.577 62.902 61.300 0.042 0.000 1.412 55 I CB -0.493 37.536 38.000 0.048 0.000 1.076 55 I HN 0.248 nan 8.210 nan 0.000 0.432 56 D N 0.308 120.824 120.400 0.192 0.000 2.218 56 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 56 D C 2.232 178.627 176.300 0.158 0.000 0.976 56 D CA 1.065 55.249 54.000 0.306 0.000 0.853 56 D CB -0.037 41.024 40.800 0.436 0.000 0.939 56 D HN 0.308 nan 8.370 nan 0.000 0.481 57 I N 1.926 122.535 120.570 0.065 0.000 2.090 57 I HA -0.186 3.983 4.170 -0.001 0.000 0.236 57 I C -0.521 175.550 176.117 -0.076 0.000 1.064 57 I CA 1.344 62.610 61.300 -0.055 0.000 1.324 57 I CB -2.682 35.243 38.000 -0.125 0.000 1.044 57 I HN 0.020 nan 8.210 nan 0.000 0.399 58 P HA -0.054 nan 4.420 nan 0.000 0.219 58 P C 2.141 179.447 177.300 0.010 0.000 1.150 58 P CA 1.159 64.264 63.100 0.009 0.000 0.814 58 P CB 0.038 31.754 31.700 0.027 0.000 0.787 59 V N 0.316 120.205 119.914 -0.043 0.000 2.515 59 V HA -0.157 3.962 4.120 -0.001 0.000 0.250 59 V C 2.706 178.767 176.094 -0.054 0.000 1.058 59 V CA 2.110 64.322 62.300 -0.146 0.000 1.064 59 V CB -1.277 30.316 31.823 -0.383 0.000 0.675 59 V HN 0.171 nan 8.190 nan 0.000 0.461 60 S N 0.296 116.037 115.700 0.067 0.000 2.357 60 S HA -0.141 4.329 4.470 -0.001 0.000 0.221 60 S C 1.913 176.565 174.600 0.087 0.000 1.031 60 S CA 1.152 59.462 58.200 0.184 0.000 0.982 60 S CB -0.398 62.856 63.200 0.091 0.000 0.853 60 S HN 0.585 nan 8.310 nan 0.000 0.458 61 N N 1.253 119.956 118.700 0.006 0.000 2.094 61 N HA -0.099 4.641 4.740 -0.001 0.000 0.191 61 N C 1.812 177.398 175.510 0.128 0.000 1.023 61 N CA 1.144 54.164 53.050 -0.051 0.000 0.857 61 N CB -0.816 37.587 38.487 -0.141 0.000 1.013 61 N HN 0.379 nan 8.380 nan 0.000 0.426 62 C N 0.728 120.175 119.300 0.244 0.000 2.432 62 C HA 0.011 4.471 4.460 -0.001 0.000 0.277 62 C C 2.846 177.892 174.990 0.093 0.000 1.249 62 C CA 0.148 59.286 59.018 0.201 0.000 1.725 62 C CB -1.203 26.555 27.740 0.028 0.000 2.028 62 C HN 0.425 nan 8.230 nan 0.000 0.477 63 L N 0.886 122.147 121.223 0.063 0.000 2.046 63 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 63 L C 2.006 178.938 176.870 0.104 0.000 1.077 63 L CA 1.787 56.663 54.840 0.062 0.000 0.747 63 L CB -0.777 41.339 42.059 0.095 0.000 0.896 63 L HN 0.520 nan 8.230 nan 0.000 0.432 64 N N -1.183 117.600 118.700 0.139 0.000 2.494 64 N HA -0.072 4.668 4.740 -0.001 0.000 0.182 64 N C 1.127 176.663 175.510 0.043 0.000 1.076 64 N CA 0.327 53.435 53.050 0.096 0.000 0.908 64 N CB 0.209 38.723 38.487 0.045 0.000 0.967 64 N HN 0.100 nan 8.380 nan 0.000 0.449 65 S N 0.300 116.036 115.700 0.059 0.000 2.582 65 S HA 0.113 4.582 4.470 -0.001 0.000 0.234 65 S C 0.383 175.027 174.600 0.072 0.000 0.961 65 S CA -0.389 57.858 58.200 0.077 0.000 0.953 65 S CB -0.272 63.036 63.200 0.180 0.000 0.800 65 S HN 0.403 nan 8.310 nan 0.000 0.471 66 N N 0.857 119.583 118.700 0.044 0.000 2.782 66 N HA -0.180 4.560 4.740 -0.001 0.000 0.251 66 N C -0.800 174.708 175.510 -0.004 0.000 1.101 66 N CA 0.225 53.285 53.050 0.018 0.000 0.764 66 N CB -0.848 37.651 38.487 0.019 0.000 1.122 66 N HN 0.389 nan 8.380 nan 0.000 0.561 67 I N 1.714 122.281 120.570 -0.006 0.000 2.306 67 I HA 0.095 4.265 4.170 -0.001 0.000 0.288 67 I C 1.318 177.356 176.117 -0.131 0.000 1.036 67 I CA -0.245 61.018 61.300 -0.061 0.000 1.221 67 I CB 1.436 39.415 38.000 -0.035 0.000 1.385 67 I HN 0.202 nan 8.210 nan 0.000 0.472 68 S N 4.126 119.717 115.700 -0.182 0.000 2.502 68 S HA 0.185 4.655 4.470 -0.001 0.000 0.215 68 S C 0.680 174.989 174.600 -0.485 0.000 1.009 68 S CA -0.237 57.812 58.200 -0.251 0.000 0.908 68 S CB 0.039 63.138 63.200 -0.168 0.000 0.801 68 S HN 0.482 nan 8.310 nan 0.000 0.505 69 K N 1.632 121.668 120.400 -0.606 0.000 2.268 69 K HA 0.554 4.874 4.320 -0.001 0.000 0.276 69 K C -1.185 174.794 176.600 -1.035 0.000 1.080 69 K CA -0.035 55.524 56.287 -1.213 0.000 0.910 69 K CB 0.852 32.825 32.500 -0.878 0.000 1.163 69 K HN 0.336 nan 8.250 nan 0.000 0.465 70 I N 3.000 122.878 120.570 -1.153 0.000 2.533 70 I HA 0.320 4.489 4.170 -0.001 0.000 0.290 70 I C -0.936 174.929 176.117 -0.420 0.000 1.056 70 I CA -1.005 59.934 61.300 -0.602 0.000 1.057 70 I CB 1.425 39.188 38.000 -0.394 0.000 1.240 70 I HN 0.462 nan 8.210 nan 0.000 0.423 71 Y N 4.429 124.661 120.300 -0.114 0.000 2.393 71 Y HA 0.583 5.133 4.550 -0.001 0.000 0.341 71 Y C -0.338 175.506 175.900 -0.094 0.000 0.988 71 Y CA -1.067 57.022 58.100 -0.019 0.000 1.078 71 Y CB 2.346 40.819 38.460 0.022 0.000 1.203 71 Y HN 0.137 nan 8.280 nan 0.000 0.453 72 V N 5.703 125.685 119.914 0.113 0.000 2.350 72 V HA 0.300 4.419 4.120 -0.001 0.000 0.285 72 V C -0.305 175.780 176.094 -0.016 0.000 1.014 72 V CA -0.781 61.526 62.300 0.013 0.000 0.831 72 V CB 0.992 32.814 31.823 -0.002 0.000 1.000 72 V HN 0.608 nan 8.190 nan 0.000 0.433 73 L N 4.287 125.488 121.223 -0.036 0.000 2.305 73 L HA 0.683 5.023 4.340 -0.001 0.000 0.281 73 L C 0.295 177.137 176.870 -0.048 0.000 1.085 73 L CA 0.231 55.045 54.840 -0.044 0.000 0.813 73 L CB 1.676 43.727 42.059 -0.012 0.000 1.157 73 L HN 0.720 nan 8.230 nan 0.000 0.436 74 T N 1.467 115.996 114.554 -0.042 0.000 3.172 74 T HA 0.107 4.457 4.350 -0.001 0.000 0.320 74 T C 0.319 175.006 174.700 -0.021 0.000 1.085 74 T CA -0.507 61.548 62.100 -0.076 0.000 1.052 74 T CB 1.698 70.472 68.868 -0.158 0.000 1.107 74 T HN 0.748 nan 8.240 nan 0.000 0.458 75 Q N 3.397 123.194 119.800 -0.005 0.000 2.096 75 Q HA -0.022 4.318 4.340 -0.001 0.000 0.208 75 Q C 0.235 176.334 176.000 0.166 0.000 0.993 75 Q CA 1.739 57.559 55.803 0.028 0.000 0.862 75 Q CB -0.088 28.593 28.738 -0.094 0.000 0.915 75 Q HN 0.732 nan 8.270 nan 0.000 0.416 76 F N -1.500 118.406 119.950 -0.073 0.000 2.598 76 F HA 0.629 5.155 4.527 -0.001 0.000 0.327 76 F C -0.226 175.576 175.800 0.003 0.000 1.057 76 F CA -1.666 56.322 58.000 -0.020 0.000 0.957 76 F CB 0.784 39.761 39.000 -0.039 0.000 1.278 76 F HN -0.214 nan 8.300 nan 0.000 0.484 77 N N 0.138 118.882 118.700 0.072 0.000 2.491 77 N HA 0.574 5.313 4.740 -0.001 0.000 0.279 77 N C -1.575 173.899 175.510 -0.059 0.000 1.236 77 N CA -0.235 52.793 53.050 -0.038 0.000 0.982 77 N CB 1.925 40.441 38.487 0.048 0.000 1.194 77 N HN 0.750 nan 8.380 nan 0.000 0.582 78 S N -1.129 114.541 115.700 -0.050 0.000 2.543 78 S HA 0.560 5.030 4.470 -0.001 0.000 0.273 78 S C 0.288 174.893 174.600 0.007 0.000 1.152 78 S CA -0.113 58.073 58.200 -0.023 0.000 0.910 78 S CB 0.870 64.013 63.200 -0.095 0.000 1.105 78 S HN 0.625 nan 8.310 nan 0.000 0.465 79 A N 3.152 125.989 122.820 0.029 0.000 1.902 79 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 79 A C 2.238 179.845 177.584 0.037 0.000 1.181 79 A CA 2.375 54.433 52.037 0.036 0.000 0.623 79 A CB -1.266 17.757 19.000 0.039 0.000 0.818 79 A HN 1.508 nan 8.150 nan 0.000 0.443 80 S N -0.321 115.397 115.700 0.030 0.000 2.399 80 S HA -0.132 4.337 4.470 -0.001 0.000 0.231 80 S C 1.816 176.452 174.600 0.060 0.000 1.022 80 S CA 1.356 59.579 58.200 0.039 0.000 0.983 80 S CB -0.604 62.607 63.200 0.018 0.000 0.803 80 S HN 0.402 nan 8.310 nan 0.000 0.480 81 L N 2.596 123.836 121.223 0.029 0.000 2.017 81 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 81 L C 1.857 178.786 176.870 0.100 0.000 1.073 81 L CA 1.907 56.776 54.840 0.047 0.000 0.745 81 L CB -1.216 40.832 42.059 -0.018 0.000 0.894 81 L HN 0.171 nan 8.230 nan 0.000 0.432 82 N N -0.313 118.427 118.700 0.067 0.000 2.120 82 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 82 N C 1.802 177.361 175.510 0.081 0.000 1.024 82 N CA 1.689 54.783 53.050 0.073 0.000 0.852 82 N CB -0.267 38.252 38.487 0.053 0.000 1.003 82 N HN 0.479 nan 8.380 nan 0.000 0.424 83 R N -0.431 120.116 120.500 0.079 0.000 2.075 83 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 83 R C 1.889 178.232 176.300 0.071 0.000 1.126 83 R CA 1.525 57.664 56.100 0.064 0.000 0.963 83 R CB -0.808 29.526 30.300 0.057 0.000 0.858 83 R HN 0.348 nan 8.270 nan 0.000 0.435 84 H N 1.060 120.146 119.070 0.026 0.000 2.290 84 H HA -0.033 4.523 4.556 -0.001 0.000 0.298 84 H C 2.056 177.420 175.328 0.059 0.000 1.087 84 H CA 2.372 58.436 56.048 0.027 0.000 1.291 84 H CB -0.105 29.685 29.762 0.046 0.000 1.369 84 H HN 0.150 nan 8.280 nan 0.000 0.492 85 L N -0.807 120.527 121.223 0.184 0.000 2.056 85 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 85 L C 2.817 179.760 176.870 0.122 0.000 1.078 85 L CA 1.302 56.284 54.840 0.237 0.000 0.749 85 L CB -0.676 41.521 42.059 0.229 0.000 0.901 85 L HN 0.331 nan 8.230 nan 0.000 0.433 86 S N 0.173 115.913 115.700 0.066 0.000 2.351 86 S HA -0.205 4.265 4.470 -0.001 0.000 0.220 86 S C 2.163 176.752 174.600 -0.019 0.000 1.035 86 S CA 1.427 59.649 58.200 0.037 0.000 1.031 86 S CB -0.080 63.140 63.200 0.034 0.000 0.928 86 S HN 0.325 nan 8.310 nan 0.000 0.433 87 R N 0.326 120.783 120.500 -0.072 0.000 2.115 87 R HA 0.123 4.463 4.340 -0.001 0.000 0.226 87 R C 2.495 178.653 176.300 -0.237 0.000 1.100 87 R CA 1.094 57.123 56.100 -0.119 0.000 0.980 87 R CB -0.390 29.849 30.300 -0.102 0.000 0.875 87 R HN 0.510 nan 8.270 nan 0.000 0.445 88 A N -0.376 122.186 122.820 -0.430 0.000 2.021 88 A HA 0.055 4.374 4.320 -0.001 0.000 0.216 88 A C 0.469 177.537 177.584 -0.860 0.000 1.163 88 A CA 0.781 52.357 52.037 -0.768 0.000 0.676 88 A CB 0.126 18.369 19.000 -1.263 0.000 0.818 88 A HN 0.211 nan 8.150 nan 0.000 0.453 89 Y N -2.371 117.867 120.300 -0.102 0.000 3.051 89 Y HA 0.612 5.162 4.550 -0.001 0.000 0.243 89 Y C 1.426 177.300 175.900 -0.042 0.000 2.263 89 Y CA -0.770 57.286 58.100 -0.073 0.000 0.905 89 Y CB -0.548 37.879 38.460 -0.054 0.000 1.570 89 Y HN 0.137 nan 8.280 nan 0.000 0.494 101 F N -2.327 117.556 119.950 -0.112 0.000 2.793 101 F HA 0.685 5.211 4.527 -0.001 0.000 0.316 101 F C -1.676 174.018 175.800 -0.177 0.000 1.147 101 F CA -1.372 56.558 58.000 -0.117 0.000 0.930 101 F CB 1.292 40.221 39.000 -0.119 0.000 1.277 101 F HN 0.584 nan 8.300 nan 0.000 0.443 102 V N 1.771 121.761 119.914 0.127 0.000 2.419 102 V HA 0.516 4.636 4.120 -0.001 0.000 0.287 102 V C -0.945 175.240 176.094 0.151 0.000 1.017 102 V CA -0.473 61.840 62.300 0.021 0.000 0.844 102 V CB 1.322 33.104 31.823 -0.069 0.000 1.011 102 V HN 0.803 nan 8.190 nan 0.000 0.429 103 E N 2.864 123.179 120.200 0.193 0.000 2.266 103 E HA 0.601 4.951 4.350 -0.001 0.000 0.268 103 E C -1.203 175.506 176.600 0.183 0.000 0.879 103 E CA -0.843 55.672 56.400 0.192 0.000 0.762 103 E CB 3.083 32.912 29.700 0.215 0.000 1.199 103 E HN 0.414 nan 8.360 nan 0.000 0.422 104 V N 3.902 123.876 119.914 0.100 0.000 2.488 104 V HA 0.191 4.310 4.120 -0.001 0.000 0.277 104 V C -0.111 175.967 176.094 -0.027 0.000 1.046 104 V CA -0.242 62.081 62.300 0.038 0.000 0.986 104 V CB 0.368 32.204 31.823 0.022 0.000 0.989 104 V HN 0.512 nan 8.190 nan 0.000 0.475 105 L N 5.320 126.461 121.223 -0.138 0.000 2.337 105 L HA 0.654 4.994 4.340 -0.001 0.000 0.269 105 L C 0.391 177.166 176.870 -0.159 0.000 1.018 105 L CA -0.273 54.316 54.840 -0.420 0.000 0.876 105 L CB 1.224 42.651 42.059 -1.054 0.000 1.236 105 L HN 0.741 nan 8.230 nan 0.000 0.436 106 A N 1.888 124.733 122.820 0.042 0.000 2.304 106 A HA 0.726 5.046 4.320 -0.001 0.000 0.301 106 A C 0.898 178.655 177.584 0.288 0.000 1.132 106 A CA 0.195 52.315 52.037 0.139 0.000 0.819 106 A CB 1.406 20.474 19.000 0.114 0.000 1.094 106 A HN 0.803 nan 8.150 nan 0.000 0.492 107 A N 0.644 123.619 122.820 0.259 0.000 1.984 107 A HA 0.186 4.506 4.320 -0.001 0.000 0.214 107 A C 0.990 178.769 177.584 0.326 0.000 1.173 107 A CA 1.174 53.392 52.037 0.302 0.000 0.673 107 A CB -0.039 19.131 19.000 0.284 0.000 0.830 107 A HN 0.804 nan 8.150 nan 0.000 0.453 108 Q N 0.373 120.355 119.800 0.304 0.000 2.292 108 Q HA 0.240 4.579 4.340 -0.001 0.000 0.270 108 Q C -1.379 174.759 176.000 0.230 0.000 1.024 108 Q CA -0.605 55.386 55.803 0.312 0.000 0.768 108 Q CB 1.056 30.047 28.738 0.422 0.000 1.250 108 Q HN 0.281 nan 8.270 nan 0.000 0.447 109 Q N 2.199 122.108 119.800 0.181 0.000 3.181 109 Q HA 0.226 4.566 4.340 -0.001 0.000 0.293 109 Q C -0.933 175.149 176.000 0.137 0.000 1.406 109 Q CA 0.059 55.948 55.803 0.144 0.000 1.026 109 Q CB 0.511 29.318 28.738 0.114 0.000 1.630 109 Q HN 0.495 nan 8.270 nan 0.000 0.553 110 S N 0.938 116.739 115.700 0.167 0.000 2.537 110 S HA 0.472 4.941 4.470 -0.001 0.000 0.271 110 S C -2.358 172.370 174.600 0.214 0.000 1.148 110 S CA -1.085 57.207 58.200 0.154 0.000 0.868 110 S CB 1.678 64.960 63.200 0.137 0.000 1.115 110 S HN 0.098 nan 8.310 nan 0.000 0.461 111 P HA 0.140 nan 4.420 nan 0.000 0.241 111 P C -0.229 177.231 177.300 0.266 0.000 1.191 111 P CA 0.265 63.521 63.100 0.259 0.000 0.771 111 P CB 0.082 31.873 31.700 0.153 0.000 0.929 112 E N 1.248 121.513 120.200 0.109 0.000 2.354 112 E HA 0.125 4.475 4.350 -0.001 0.000 0.269 112 E C 0.362 176.733 176.600 -0.382 0.000 1.036 112 E CA -0.269 56.100 56.400 -0.052 0.000 0.876 112 E CB 0.219 29.908 29.700 -0.020 0.000 1.009 112 E HN 0.164 nan 8.360 nan 0.000 0.416 113 N N 3.776 122.165 118.700 -0.517 0.000 2.438 113 N HA 0.095 4.834 4.740 -0.001 0.000 0.267 113 N C -2.299 172.873 175.510 -0.562 0.000 1.222 113 N CA -0.841 51.683 53.050 -0.876 0.000 0.930 113 N CB 0.291 38.499 38.487 -0.465 0.000 1.083 113 N HN 0.033 nan 8.380 nan 0.000 0.476 114 P HA 0.068 nan 4.420 nan 0.000 0.268 114 P C 0.055 177.122 177.300 -0.389 0.000 1.204 114 P CA -0.030 62.767 63.100 -0.505 0.000 0.768 114 P CB 0.802 31.935 31.700 -0.946 0.000 0.842 115 D N 1.098 121.419 120.400 -0.133 0.000 2.339 115 D HA 0.040 4.680 4.640 -0.001 0.000 0.217 115 D C 0.161 176.505 176.300 0.072 0.000 1.050 115 D CA 0.408 54.387 54.000 -0.036 0.000 0.856 115 D CB 0.217 41.040 40.800 0.039 0.000 0.922 115 D HN 0.494 nan 8.370 nan 0.000 0.518 116 W N 0.524 121.824 121.300 -0.000 0.000 2.516 116 W HA 0.507 5.166 4.660 -0.001 0.000 0.343 116 W C -0.619 175.951 176.519 0.084 0.000 1.094 116 W CA -1.450 55.924 57.345 0.049 0.000 1.250 116 W CB -0.174 29.307 29.460 0.035 0.000 1.308 116 W HN -0.302 nan 8.180 nan 0.000 0.588 117 F N 2.894 122.958 119.950 0.189 0.000 2.396 117 F HA 0.347 4.874 4.527 -0.001 0.000 0.343 117 F C -0.243 175.660 175.800 0.172 0.000 1.104 117 F CA -0.324 57.718 58.000 0.070 0.000 1.161 117 F CB 1.301 40.341 39.000 0.066 0.000 1.146 117 F HN 0.466 nan 8.300 nan 0.000 0.522 118 Q N 4.678 123.827 119.800 -1.085 0.000 2.263 118 Q HA 0.458 4.798 4.340 -0.001 0.000 0.266 118 Q C -0.740 174.600 176.000 -1.101 0.000 1.002 118 Q CA -0.798 54.571 55.803 -0.725 0.000 0.790 118 Q CB 1.785 30.382 28.738 -0.235 0.000 1.272 118 Q HN 1.001 nan 8.270 nan 0.000 0.435 119 G N 0.674 109.063 108.800 -0.685 0.000 2.528 119 G HA2 0.235 4.194 3.960 -0.001 0.000 0.289 119 G HA3 0.235 4.194 3.960 -0.001 0.000 0.289 119 G C 0.987 175.855 174.900 -0.052 0.000 1.192 119 G CA 0.234 45.205 45.100 -0.215 0.000 0.921 119 G HN 0.769 nan 8.290 nan 0.000 0.512 120 T N -1.921 112.658 114.554 0.041 0.000 2.788 120 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 120 T C 2.481 177.248 174.700 0.113 0.000 1.044 120 T CA 1.820 63.956 62.100 0.060 0.000 1.139 120 T CB -0.306 68.620 68.868 0.097 0.000 0.867 120 T HN 0.664 nan 8.240 nan 0.000 0.454 121 A N 2.263 125.202 122.820 0.197 0.000 1.898 121 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 121 A C 2.242 179.934 177.584 0.179 0.000 1.181 121 A CA 1.636 53.828 52.037 0.257 0.000 0.620 121 A CB -0.756 18.380 19.000 0.225 0.000 0.819 121 A HN 0.494 nan 8.150 nan 0.000 0.442 122 D N 0.284 120.767 120.400 0.138 0.000 2.104 122 D HA -0.110 4.529 4.640 -0.001 0.000 0.194 122 D C 2.308 178.672 176.300 0.106 0.000 0.994 122 D CA 1.583 55.653 54.000 0.117 0.000 0.830 122 D CB -0.513 40.348 40.800 0.101 0.000 0.959 122 D HN 0.410 nan 8.370 nan 0.000 0.452 123 A N 0.947 123.818 122.820 0.086 0.000 1.873 123 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 123 A C 2.610 180.287 177.584 0.156 0.000 1.193 123 A CA 1.912 54.013 52.037 0.107 0.000 0.629 123 A CB -0.918 18.116 19.000 0.057 0.000 0.826 123 A HN 0.168 nan 8.150 nan 0.000 0.447 124 V N -0.162 119.830 119.914 0.131 0.000 2.427 124 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 124 V C 2.596 178.806 176.094 0.193 0.000 1.051 124 V CA 2.157 64.574 62.300 0.195 0.000 1.048 124 V CB -0.907 30.963 31.823 0.078 0.000 0.666 124 V HN 0.639 nan 8.190 nan 0.000 0.456 125 R N 0.134 120.730 120.500 0.159 0.000 2.083 125 R HA -0.274 4.066 4.340 -0.001 0.000 0.237 125 R C 2.487 178.835 176.300 0.081 0.000 1.137 125 R CA 2.296 58.478 56.100 0.136 0.000 0.951 125 R CB -0.366 30.014 30.300 0.133 0.000 0.851 125 R HN 0.624 nan 8.270 nan 0.000 0.434 126 Q N -0.816 119.009 119.800 0.042 0.000 2.152 126 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 126 Q C 0.691 176.591 176.000 -0.165 0.000 0.985 126 Q CA 1.835 57.603 55.803 -0.058 0.000 0.863 126 Q CB 0.006 28.664 28.738 -0.134 0.000 0.904 126 Q HN 0.550 nan 8.270 nan 0.000 0.422 127 Y N -0.683 119.474 120.300 -0.238 0.000 2.485 127 Y HA 0.162 4.711 4.550 -0.001 0.000 0.260 127 Y C 1.402 176.548 175.900 -1.258 0.000 1.173 127 Y CA -0.388 57.198 58.100 -0.856 0.000 1.252 127 Y CB 0.472 38.285 38.460 -1.078 0.000 1.123 127 Y HN 0.105 nan 8.280 nan 0.000 0.524 128 L N 0.493 121.471 121.223 -0.408 0.000 2.043 128 L HA -0.289 4.050 4.340 -0.001 0.000 0.212 128 L C 2.554 179.309 176.870 -0.192 0.000 1.075 128 L CA 1.783 56.527 54.840 -0.161 0.000 0.752 128 L CB -0.438 41.692 42.059 0.119 0.000 0.891 128 L HN 0.627 nan 8.230 nan 0.000 0.432 129 W N -0.587 120.640 121.300 -0.122 0.000 2.350 129 W HA -0.261 4.399 4.660 -0.001 0.000 0.289 129 W C 1.938 178.404 176.519 -0.088 0.000 1.215 129 W CA 0.592 57.893 57.345 -0.074 0.000 1.236 129 W CB -0.982 28.425 29.460 -0.090 0.000 1.130 129 W HN 0.198 nan 8.180 nan 0.000 0.541 130 L N 0.652 121.073 121.223 -1.337 0.000 2.095 130 L HA 0.038 4.378 4.340 -0.001 0.000 0.204 130 L C 2.450 179.078 176.870 -0.404 0.000 1.080 130 L CA 1.600 55.741 54.840 -1.165 0.000 0.759 130 L CB -1.287 39.779 42.059 -1.655 0.000 0.914 130 L HN -0.227 nan 8.230 nan 0.000 0.439 131 F N 0.117 119.911 119.950 -0.260 0.000 2.269 131 F HA -0.086 4.441 4.527 -0.001 0.000 0.301 131 F C 2.464 178.394 175.800 0.217 0.000 1.082 131 F CA 0.659 58.655 58.000 -0.006 0.000 1.360 131 F CB -1.080 37.694 39.000 -0.377 0.000 1.041 131 F HN 0.157 nan 8.300 nan 0.000 0.512 132 E N 0.626 120.996 120.200 0.283 0.000 2.265 132 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 132 E C 1.798 178.520 176.600 0.203 0.000 0.996 132 E CA 0.779 57.345 56.400 0.278 0.000 0.832 132 E CB -0.308 29.517 29.700 0.208 0.000 0.756 132 E HN 0.584 nan 8.360 nan 0.000 0.491 133 E N -0.152 120.117 120.200 0.116 0.000 2.347 133 E HA -0.058 4.291 4.350 -0.001 0.000 0.196 133 E C 0.266 176.845 176.600 -0.035 0.000 1.008 133 E CA 0.293 56.698 56.400 0.007 0.000 0.852 133 E CB 0.049 29.691 29.700 -0.096 0.000 0.783 133 E HN 0.288 nan 8.360 nan 0.000 0.505 134 H N 1.146 120.341 119.070 0.209 0.000 2.562 134 H HA 0.083 4.638 4.556 -0.001 0.000 0.314 134 H C 0.080 175.518 175.328 0.183 0.000 1.079 134 H CA 0.078 56.256 56.048 0.217 0.000 1.349 134 H CB 1.023 30.962 29.762 0.296 0.000 1.432 134 H HN -0.030 nan 8.280 nan 0.000 0.479 135 T N 1.776 116.472 114.554 0.236 0.000 3.455 135 T HA 0.357 4.707 4.350 -0.001 0.000 0.286 135 T C 0.711 175.494 174.700 0.139 0.000 1.157 135 T CA -0.699 61.495 62.100 0.156 0.000 1.090 135 T CB -1.297 67.635 68.868 0.108 0.000 1.112 135 T HN 0.356 nan 8.240 nan 0.000 0.779 136 V N 0.721 120.715 119.914 0.133 0.000 3.155 136 V HA 0.599 4.718 4.120 -0.001 0.000 0.313 136 V C 0.786 176.878 176.094 -0.004 0.000 1.162 136 V CA -1.272 61.072 62.300 0.073 0.000 1.048 136 V CB 1.562 33.448 31.823 0.105 0.000 1.092 136 V HN 0.525 nan 8.190 nan 0.000 0.447 137 L N -0.690 120.511 121.223 -0.038 0.000 2.316 137 L HA 0.452 4.792 4.340 -0.001 0.000 0.207 137 L C 0.575 177.356 176.870 -0.148 0.000 1.070 137 L CA 0.759 55.559 54.840 -0.066 0.000 0.820 137 L CB 0.090 42.130 42.059 -0.033 0.000 0.992 137 L HN 0.782 nan 8.230 nan 0.000 0.466 138 E N -1.969 118.128 120.200 -0.172 0.000 2.446 138 E HA 0.426 4.776 4.350 -0.001 0.000 0.276 138 E C -1.602 174.904 176.600 -0.156 0.000 0.969 138 E CA -0.527 55.718 56.400 -0.259 0.000 0.800 138 E CB 1.620 31.151 29.700 -0.282 0.000 1.341 138 E HN -0.067 nan 8.360 nan 0.000 0.460 139 Y N 0.807 121.027 120.300 -0.133 0.000 2.364 139 Y HA 0.375 4.924 4.550 -0.001 0.000 0.340 139 Y C -0.502 175.292 175.900 -0.177 0.000 0.975 139 Y CA -1.331 56.670 58.100 -0.166 0.000 1.089 139 Y CB 1.540 39.902 38.460 -0.163 0.000 1.192 139 Y HN 0.145 nan 8.280 nan 0.000 0.454 140 L N 6.267 127.468 121.223 -0.037 0.000 2.264 140 L HA 0.391 4.730 4.340 -0.001 0.000 0.287 140 L C -1.103 175.707 176.870 -0.100 0.000 1.039 140 L CA -0.534 54.249 54.840 -0.096 0.000 0.829 140 L CB 0.295 42.245 42.059 -0.181 0.000 1.211 140 L HN 0.606 nan 8.230 nan 0.000 0.427 141 I N 6.733 127.305 120.570 0.004 0.000 2.312 141 I HA 0.320 4.490 4.170 -0.001 0.000 0.291 141 I C 0.097 176.237 176.117 0.038 0.000 1.031 141 I CA -0.331 60.967 61.300 -0.003 0.000 1.293 141 I CB 1.158 39.199 38.000 0.068 0.000 1.403 141 I HN 0.473 nan 8.210 nan 0.000 0.484 142 L N 5.193 126.396 121.223 -0.033 0.000 2.346 142 L HA 0.692 5.032 4.340 -0.001 0.000 0.276 142 L C 0.423 177.320 176.870 0.045 0.000 1.006 142 L CA -0.846 54.004 54.840 0.017 0.000 0.817 142 L CB 2.018 44.073 42.059 -0.007 0.000 1.272 142 L HN 0.620 nan 8.230 nan 0.000 0.421 143 A N 1.261 124.146 122.820 0.109 0.000 2.340 143 A HA 0.558 4.877 4.320 -0.001 0.000 0.268 143 A C 0.853 178.408 177.584 -0.047 0.000 1.100 143 A CA 0.127 52.183 52.037 0.032 0.000 0.803 143 A CB 0.664 19.709 19.000 0.075 0.000 1.043 143 A HN 0.921 nan 8.150 nan 0.000 0.488 144 G N -0.110 108.619 108.800 -0.118 0.000 3.707 144 G HA2 0.385 4.344 3.960 -0.001 0.000 0.286 144 G HA3 0.385 4.344 3.960 -0.001 0.000 0.286 144 G C -0.362 174.434 174.900 -0.172 0.000 1.112 144 G CA 0.018 45.054 45.100 -0.107 0.000 0.861 144 G HN 0.596 nan 8.290 nan 0.000 0.534 145 D N -0.170 120.007 120.400 -0.371 0.000 2.535 145 D HA 0.183 4.823 4.640 -0.001 0.000 0.229 145 D C -0.115 175.958 176.300 -0.378 0.000 1.238 145 D CA -0.174 53.615 54.000 -0.352 0.000 0.824 145 D CB 0.401 41.012 40.800 -0.314 0.000 1.045 145 D HN 0.501 nan 8.370 nan 0.000 0.500 146 H N -0.396 118.635 119.070 -0.065 0.000 2.622 146 H HA 0.458 5.013 4.556 -0.001 0.000 0.363 146 H C -0.489 174.740 175.328 -0.165 0.000 1.151 146 H CA -0.865 55.035 56.048 -0.248 0.000 1.184 146 H CB 2.530 32.101 29.762 -0.318 0.000 1.643 146 H HN -0.139 nan 8.280 nan 0.000 0.531 147 L N 4.641 125.731 121.223 -0.221 0.000 2.265 147 L HA 0.367 4.706 4.340 -0.001 0.000 0.289 147 L C -1.528 175.137 176.870 -0.342 0.000 1.033 147 L CA -0.426 54.186 54.840 -0.380 0.000 0.814 147 L CB -0.034 41.786 42.059 -0.398 0.000 1.203 147 L HN 0.832 nan 8.230 nan 0.000 0.423 148 Y N 2.876 122.819 120.300 -0.596 0.000 2.810 148 Y HA 0.478 5.027 4.550 -0.001 0.000 0.355 148 Y C -1.636 174.297 175.900 0.054 0.000 1.211 148 Y CA -1.350 56.639 58.100 -0.185 0.000 1.112 148 Y CB 0.997 39.518 38.460 0.102 0.000 1.383 148 Y HN 0.499 nan 8.280 nan 0.000 0.458 149 R N 3.153 123.810 120.500 0.262 0.000 2.670 149 R HA 0.820 5.160 4.340 -0.001 0.000 0.289 149 R C -1.745 174.648 176.300 0.155 0.000 0.965 149 R CA -1.059 55.080 56.100 0.065 0.000 0.899 149 R CB 1.926 32.297 30.300 0.119 0.000 1.173 149 R HN 1.022 nan 8.270 nan 0.000 0.456 150 M N 3.190 122.736 119.600 -0.090 0.000 2.373 150 M HA 0.181 4.661 4.480 -0.001 0.000 0.290 150 M C -2.118 173.931 176.300 -0.419 0.000 1.143 150 M CA -0.653 54.592 55.300 -0.091 0.000 0.949 150 M CB 2.150 34.865 32.600 0.191 0.000 1.756 150 M HN 0.657 nan 8.290 nan 0.000 0.494 151 D N 2.698 122.971 120.400 -0.212 0.000 2.380 151 D HA 0.235 4.874 4.640 -0.001 0.000 0.230 151 D C -0.249 176.015 176.300 -0.059 0.000 1.154 151 D CA 0.107 54.010 54.000 -0.161 0.000 0.859 151 D CB 0.448 41.222 40.800 -0.043 0.000 1.045 151 D HN 0.567 nan 8.370 nan 0.000 0.495 152 Y N 1.998 122.374 120.300 0.127 0.000 2.616 152 Y HA -0.014 4.535 4.550 -0.000 0.000 0.296 152 Y C 1.894 177.891 175.900 0.162 0.000 1.154 152 Y CA -0.017 58.195 58.100 0.187 0.000 1.325 152 Y CB 0.089 38.661 38.460 0.188 0.000 1.007 152 Y HN 0.491 nan 8.280 nan 0.000 0.542 153 E N 1.084 121.410 120.200 0.210 0.000 2.031 153 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 153 E C 1.761 178.422 176.600 0.103 0.000 0.994 153 E CA 1.297 57.775 56.400 0.129 0.000 0.800 153 E CB -0.179 29.571 29.700 0.083 0.000 0.752 153 E HN 0.547 nan 8.360 nan 0.000 0.447 154 K N 0.239 120.713 120.400 0.123 0.000 2.097 154 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 154 K C 2.048 178.642 176.600 -0.010 0.000 1.050 154 K CA 0.938 57.295 56.287 0.117 0.000 0.938 154 K CB -0.262 32.369 32.500 0.218 0.000 0.718 154 K HN 0.030 nan 8.250 nan 0.000 0.442 155 F N 2.152 121.925 119.950 -0.294 0.000 2.069 155 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 155 F C 1.801 177.394 175.800 -0.346 0.000 1.113 155 F CA 1.326 58.911 58.000 -0.692 0.000 1.214 155 F CB -0.305 38.538 39.000 -0.263 0.000 0.978 155 F HN -0.124 nan 8.300 nan 0.000 0.474 156 I N -0.292 120.173 120.570 -0.175 0.000 2.546 156 I HA -0.224 3.945 4.170 -0.001 0.000 0.255 156 I C 2.426 178.484 176.117 -0.099 0.000 1.163 156 I CA 0.715 61.877 61.300 -0.230 0.000 1.457 156 I CB -0.567 37.362 38.000 -0.118 0.000 1.092 156 I HN 0.244 nan 8.210 nan 0.000 0.434 157 Q N 0.990 120.762 119.800 -0.048 0.000 2.046 157 Q HA -0.146 4.194 4.340 -0.001 0.000 0.200 157 Q C 2.497 178.495 176.000 -0.003 0.000 0.975 157 Q CA 1.870 57.670 55.803 -0.004 0.000 0.836 157 Q CB -0.191 28.561 28.738 0.024 0.000 0.896 157 Q HN 0.535 nan 8.270 nan 0.000 0.428 158 A N 0.845 123.652 122.820 -0.022 0.000 1.892 158 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 158 A C 2.015 179.593 177.584 -0.009 0.000 1.188 158 A CA 1.915 53.965 52.037 0.021 0.000 0.631 158 A CB -1.169 17.871 19.000 0.066 0.000 0.822 158 A HN 0.549 nan 8.150 nan 0.000 0.447 159 H N 0.075 119.036 119.070 -0.181 0.000 2.353 159 H HA -0.128 4.427 4.556 -0.001 0.000 0.298 159 H C 2.219 177.487 175.328 -0.100 0.000 1.103 159 H CA 2.125 58.067 56.048 -0.176 0.000 1.293 159 H CB -0.060 29.521 29.762 -0.302 0.000 1.372 159 H HN 0.508 nan 8.280 nan 0.000 0.501 160 R N 0.149 120.661 120.500 0.020 0.000 2.090 160 R HA -0.061 4.278 4.340 -0.001 0.000 0.228 160 R C 2.494 178.769 176.300 -0.042 0.000 1.110 160 R CA 1.231 57.327 56.100 -0.006 0.000 0.973 160 R CB -0.037 30.281 30.300 0.030 0.000 0.869 160 R HN 0.500 nan 8.270 nan 0.000 0.440 161 E N -0.012 120.174 120.200 -0.025 0.000 2.106 161 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 161 E C 1.753 178.335 176.600 -0.030 0.000 0.984 161 E CA 1.706 58.097 56.400 -0.015 0.000 0.806 161 E CB 0.061 29.767 29.700 0.010 0.000 0.750 161 E HN 0.396 nan 8.360 nan 0.000 0.458 162 T N -1.474 113.051 114.554 -0.047 0.000 3.118 162 T HA -0.047 4.302 4.350 -0.001 0.000 0.260 162 T C 0.559 175.204 174.700 -0.092 0.000 1.139 162 T CA 0.697 62.765 62.100 -0.053 0.000 1.085 162 T CB -0.031 68.814 68.868 -0.038 0.000 0.934 162 T HN 0.106 nan 8.240 nan 0.000 0.518 163 D N 0.663 120.984 120.400 -0.131 0.000 2.800 163 D HA -0.150 4.490 4.640 -0.001 0.000 0.232 163 D C 0.194 176.376 176.300 -0.197 0.000 1.137 163 D CA 0.627 54.542 54.000 -0.141 0.000 0.718 163 D CB -1.405 39.351 40.800 -0.075 0.000 1.084 163 D HN 0.893 nan 8.370 nan 0.000 0.432 164 A N -0.149 122.463 122.820 -0.348 0.000 2.332 164 A HA 0.382 4.702 4.320 -0.001 0.000 0.258 164 A C 1.229 178.597 177.584 -0.361 0.000 1.087 164 A CA 0.241 52.074 52.037 -0.341 0.000 0.802 164 A CB 0.562 19.353 19.000 -0.349 0.000 1.042 164 A HN 0.266 nan 8.150 nan 0.000 0.489 165 D N -0.202 120.137 120.400 -0.102 0.000 2.277 165 D HA 0.193 4.833 4.640 -0.001 0.000 0.209 165 D C 0.015 176.426 176.300 0.185 0.000 0.970 165 D CA 1.253 55.273 54.000 0.032 0.000 0.874 165 D CB 0.308 41.131 40.800 0.038 0.000 0.982 165 D HN 0.487 nan 8.370 nan 0.000 0.504 166 I N 0.341 121.008 120.570 0.162 0.000 2.607 166 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 166 I C -0.892 175.374 176.117 0.248 0.000 1.129 166 I CA -0.339 61.101 61.300 0.235 0.000 1.042 166 I CB 2.710 40.801 38.000 0.152 0.000 1.242 166 I HN -0.380 nan 8.210 nan 0.000 0.421 167 T N 5.073 119.815 114.554 0.312 0.000 2.792 167 T HA 0.523 4.872 4.350 -0.001 0.000 0.280 167 T C -0.448 174.483 174.700 0.384 0.000 0.990 167 T CA -0.493 61.760 62.100 0.254 0.000 0.960 167 T CB 1.971 70.877 68.868 0.063 0.000 0.939 167 T HN 0.193 nan 8.240 nan 0.000 0.439 168 V N 2.764 122.946 119.914 0.445 0.000 2.357 168 V HA 0.633 4.752 4.120 -0.001 0.000 0.284 168 V C 0.541 176.868 176.094 0.387 0.000 1.018 168 V CA -1.258 61.327 62.300 0.475 0.000 0.841 168 V CB 1.148 33.245 31.823 0.457 0.000 0.991 168 V HN 1.101 nan 8.190 nan 0.000 0.437 169 A N 4.234 127.201 122.820 0.245 0.000 2.522 169 A HA 0.635 4.954 4.320 -0.001 0.000 0.256 169 A C 0.591 178.124 177.584 -0.085 0.000 1.086 169 A CA 0.401 52.440 52.037 0.004 0.000 0.763 169 A CB 0.046 18.810 19.000 -0.393 0.000 1.024 169 A HN 1.375 nan 8.150 nan 0.000 0.502 170 A N 2.746 125.540 122.820 -0.043 0.000 2.304 170 A HA 0.622 4.942 4.320 -0.001 0.000 0.323 170 A C -0.632 176.836 177.584 -0.192 0.000 1.195 170 A CA -0.500 51.465 52.037 -0.119 0.000 0.826 170 A CB 0.715 19.680 19.000 -0.058 0.000 1.184 170 A HN 1.437 nan 8.150 nan 0.000 0.496 171 L N 5.295 126.329 121.223 -0.315 0.000 2.287 171 L HA 0.611 4.951 4.340 -0.001 0.000 0.287 171 L C -2.376 174.322 176.870 -0.287 0.000 1.022 171 L CA -1.786 52.838 54.840 -0.360 0.000 0.814 171 L CB 1.739 43.387 42.059 -0.685 0.000 1.217 171 L HN 0.452 nan 8.230 nan 0.000 0.420 172 P HA 0.393 nan 4.420 nan 0.000 0.282 172 P C -1.300 175.917 177.300 -0.139 0.000 1.249 172 P CA -0.434 62.581 63.100 -0.141 0.000 0.806 172 P CB 1.426 33.061 31.700 -0.109 0.000 0.984 173 M N 0.012 119.566 119.600 -0.077 0.000 2.880 173 M HA 0.497 4.977 4.480 -0.001 0.000 0.269 173 M C -1.445 174.918 176.300 0.106 0.000 1.248 173 M CA -0.981 54.292 55.300 -0.045 0.000 0.821 173 M CB 1.489 33.988 32.600 -0.168 0.000 1.650 173 M HN 0.087 nan 8.290 nan 0.000 0.479 174 D N -0.257 120.209 120.400 0.109 0.000 2.432 174 D HA 0.221 4.861 4.640 -0.001 0.000 0.258 174 D C 0.579 177.032 176.300 0.255 0.000 1.146 174 D CA -0.443 53.680 54.000 0.205 0.000 1.015 174 D CB 0.814 41.678 40.800 0.107 0.000 1.107 174 D HN 0.903 nan 8.370 nan 0.000 0.529 175 E N -0.386 120.021 120.200 0.345 0.000 2.171 175 E HA -0.313 4.037 4.350 -0.001 0.000 0.197 175 E C 1.652 178.230 176.600 -0.036 0.000 0.997 175 E CA 1.791 58.269 56.400 0.129 0.000 0.810 175 E CB 0.001 29.853 29.700 0.254 0.000 0.738 175 E HN 0.570 nan 8.360 nan 0.000 0.467 176 K N 0.016 120.433 120.400 0.029 0.000 2.103 176 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 176 K C 2.341 178.959 176.600 0.029 0.000 1.052 176 K CA 1.059 57.358 56.287 0.021 0.000 0.945 176 K CB -0.159 32.366 32.500 0.040 0.000 0.722 176 K HN -0.041 nan 8.250 nan 0.000 0.443 177 R N 0.526 121.051 120.500 0.042 0.000 2.161 177 R HA 0.090 4.430 4.340 -0.001 0.000 0.213 177 R C 2.235 178.615 176.300 0.133 0.000 1.055 177 R CA 0.912 57.073 56.100 0.102 0.000 0.996 177 R CB -0.182 30.162 30.300 0.074 0.000 0.901 177 R HN 0.337 nan 8.270 nan 0.000 0.456 178 A N 0.600 123.397 122.820 -0.037 0.000 1.940 178 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 178 A C 2.021 179.606 177.584 0.003 0.000 1.176 178 A CA 1.985 53.959 52.037 -0.105 0.000 0.631 178 A CB -0.999 17.696 19.000 -0.508 0.000 0.814 178 A HN 0.576 nan 8.150 nan 0.000 0.446 179 T N -2.961 111.564 114.554 -0.047 0.000 3.118 179 T HA 0.214 4.564 4.350 -0.001 0.000 0.269 179 T C 1.108 175.831 174.700 0.038 0.000 1.166 179 T CA 1.275 63.360 62.100 -0.024 0.000 1.073 179 T CB -0.280 68.566 68.868 -0.038 0.000 0.884 179 T HN 0.630 nan 8.240 nan 0.000 0.550 180 A N -0.537 122.361 122.820 0.130 0.000 2.470 180 A HA 0.650 4.969 4.320 -0.001 0.000 0.251 180 A C -0.049 177.410 177.584 -0.209 0.000 1.245 180 A CA -0.615 51.407 52.037 -0.026 0.000 0.932 180 A CB 0.175 19.122 19.000 -0.088 0.000 1.037 180 A HN 0.436 nan 8.150 nan 0.000 0.522 181 F N -1.660 118.286 119.950 -0.007 0.000 2.664 181 F HA 0.625 5.152 4.527 -0.001 0.000 0.329 181 F C 0.819 176.631 175.800 0.021 0.000 1.090 181 F CA -1.233 56.773 58.000 0.010 0.000 0.978 181 F CB 1.009 39.998 39.000 -0.019 0.000 1.378 181 F HN -0.049 nan 8.300 nan 0.000 0.495 182 G N 2.029 110.993 108.800 0.274 0.000 2.393 182 G HA2 0.551 4.511 3.960 -0.001 0.000 0.311 182 G HA3 0.551 4.511 3.960 -0.001 0.000 0.311 182 G C -0.665 174.375 174.900 0.233 0.000 1.067 182 G CA -0.382 44.853 45.100 0.226 0.000 1.000 182 G HN 0.441 nan 8.290 nan 0.000 0.422 183 L N 1.672 122.993 121.223 0.163 0.000 2.456 183 L HA 0.592 4.932 4.340 -0.001 0.000 0.257 183 L C 0.583 177.465 176.870 0.022 0.000 1.162 183 L CA -0.424 54.469 54.840 0.087 0.000 0.808 183 L CB 1.163 43.260 42.059 0.062 0.000 1.136 183 L HN 0.330 nan 8.230 nan 0.000 0.466 184 M N 1.007 120.549 119.600 -0.097 0.000 2.572 184 M HA 0.464 4.944 4.480 -0.001 0.000 0.299 184 M C -0.962 175.215 176.300 -0.204 0.000 1.205 184 M CA -0.632 54.464 55.300 -0.340 0.000 0.876 184 M CB 2.697 35.028 32.600 -0.448 0.000 1.728 184 M HN 0.330 nan 8.290 nan 0.000 0.458 185 K N 2.925 123.181 120.400 -0.240 0.000 2.292 185 K HA 0.763 5.082 4.320 -0.001 0.000 0.257 185 K C -1.477 175.039 176.600 -0.140 0.000 0.940 185 K CA -0.578 55.630 56.287 -0.132 0.000 0.811 185 K CB 1.581 34.029 32.500 -0.087 0.000 1.120 185 K HN 0.769 nan 8.250 nan 0.000 0.428 186 I N 0.229 120.740 120.570 -0.097 0.000 2.797 186 I HA 0.519 4.688 4.170 -0.001 0.000 0.307 186 I C -0.204 175.881 176.117 -0.053 0.000 1.033 186 I CA -0.995 60.260 61.300 -0.076 0.000 1.071 186 I CB 1.639 39.601 38.000 -0.063 0.000 1.255 186 I HN 0.600 nan 8.210 nan 0.000 0.445 187 D N 2.486 122.863 120.400 -0.039 0.000 2.453 187 D HA 0.125 4.765 4.640 -0.001 0.000 0.282 187 D C 0.506 176.789 176.300 -0.029 0.000 1.222 187 D CA -0.118 53.865 54.000 -0.029 0.000 1.079 187 D CB 0.385 41.174 40.800 -0.020 0.000 1.128 187 D HN 0.648 nan 8.370 nan 0.000 0.568 188 E N -1.538 118.648 120.200 -0.024 0.000 2.482 188 E HA 0.005 4.355 4.350 -0.001 0.000 0.196 188 E C 0.526 177.116 176.600 -0.018 0.000 1.047 188 E CA 0.464 56.850 56.400 -0.024 0.000 0.869 188 E CB 0.064 29.751 29.700 -0.021 0.000 0.836 188 E HN 0.362 nan 8.360 nan 0.000 0.520 189 E N -1.342 118.850 120.200 -0.013 0.000 2.463 189 E HA 0.252 4.601 4.350 -0.001 0.000 0.193 189 E C 0.999 177.600 176.600 0.001 0.000 1.041 189 E CA 0.478 56.875 56.400 -0.005 0.000 0.879 189 E CB 0.647 30.345 29.700 -0.003 0.000 0.997 189 E HN 0.192 nan 8.360 nan 0.000 0.478 190 G N 1.667 110.464 108.800 -0.006 0.000 2.162 190 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.260 190 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.260 190 G C 0.376 175.282 174.900 0.010 0.000 0.976 190 G CA 0.340 45.441 45.100 0.002 0.000 0.655 190 G HN 0.310 nan 8.290 nan 0.000 0.533 191 R N 0.303 120.805 120.500 0.003 0.000 2.438 191 R HA 0.544 4.884 4.340 -0.001 0.000 0.287 191 R C 0.583 176.875 176.300 -0.014 0.000 1.077 191 R CA -0.578 55.526 56.100 0.007 0.000 1.034 191 R CB 0.160 30.463 30.300 0.005 0.000 0.993 191 R HN 0.268 nan 8.270 nan 0.000 0.459 192 I N 6.933 127.497 120.570 -0.010 0.000 2.441 192 I HA 0.071 4.241 4.170 -0.001 0.000 0.287 192 I C 1.288 177.370 176.117 -0.058 0.000 1.049 192 I CA 0.028 61.280 61.300 -0.080 0.000 1.381 192 I CB 1.216 39.151 38.000 -0.108 0.000 1.409 192 I HN 0.742 nan 8.210 nan 0.000 0.523 193 I N 1.639 122.148 120.570 -0.102 0.000 4.240 193 I HA 0.491 4.661 4.170 -0.001 0.000 0.331 193 I C 0.186 176.278 176.117 -0.042 0.000 1.381 193 I CA 0.010 61.285 61.300 -0.041 0.000 1.136 193 I CB 0.620 38.603 38.000 -0.028 0.000 1.137 193 I HN 0.604 nan 8.210 nan 0.000 0.411 194 E N 0.595 120.700 120.200 -0.159 0.000 2.388 194 E HA 0.526 4.875 4.350 -0.001 0.000 0.281 194 E C -1.982 174.434 176.600 -0.307 0.000 1.046 194 E CA -0.604 55.742 56.400 -0.089 0.000 0.825 194 E CB 2.092 31.772 29.700 -0.033 0.000 1.243 194 E HN 0.087 nan 8.360 nan 0.000 0.438 195 F N 0.764 120.726 119.950 0.019 0.000 2.611 195 F HA 0.862 5.389 4.527 -0.001 0.000 0.324 195 F C -0.291 175.523 175.800 0.022 0.000 1.061 195 F CA -0.492 57.522 58.000 0.023 0.000 0.954 195 F CB 2.532 41.539 39.000 0.012 0.000 1.301 195 F HN 0.451 nan 8.300 nan 0.000 0.482 196 A N 1.648 124.605 122.820 0.229 0.000 2.466 196 A HA 0.553 4.873 4.320 -0.001 0.000 0.284 196 A C -1.489 176.170 177.584 0.126 0.000 1.049 196 A CA -0.604 51.513 52.037 0.133 0.000 0.760 196 A CB 1.129 20.178 19.000 0.081 0.000 1.274 196 A HN 0.617 nan 8.150 nan 0.000 0.412 197 E N 2.285 122.543 120.200 0.097 0.000 2.129 197 E HA 0.377 4.727 4.350 -0.001 0.000 0.283 197 E C -0.167 176.464 176.600 0.051 0.000 1.080 197 E CA 0.205 56.652 56.400 0.077 0.000 0.867 197 E CB -0.196 29.534 29.700 0.050 0.000 1.056 197 E HN 0.465 nan 8.360 nan 0.000 0.404 198 K N 3.584 124.017 120.400 0.055 0.000 3.278 198 K HA -0.158 4.162 4.320 -0.001 0.000 0.270 198 K C -2.191 174.415 176.600 0.009 0.000 0.955 198 K CA 0.589 56.893 56.287 0.029 0.000 0.723 198 K CB -1.314 31.192 32.500 0.009 0.000 1.382 198 K HN 0.545 nan 8.250 nan 0.000 0.461 199 P HA 0.022 nan 4.420 nan 0.000 0.272 199 P C -0.315 176.962 177.300 -0.038 0.000 1.223 199 P CA 0.166 63.259 63.100 -0.011 0.000 0.784 199 P CB 0.931 32.627 31.700 -0.006 0.000 0.923 200 Q N -0.518 119.268 119.800 -0.024 0.000 2.687 200 Q HA 0.504 4.844 4.340 -0.001 0.000 0.305 200 Q C 0.604 176.597 176.000 -0.011 0.000 1.006 200 Q CA -0.578 55.208 55.803 -0.027 0.000 0.763 200 Q CB 1.778 30.506 28.738 -0.016 0.000 1.506 200 Q HN 0.689 nan 8.270 nan 0.000 0.459 201 G N 0.925 109.721 108.800 -0.006 0.000 2.661 201 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.327 201 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.327 201 G C 0.614 175.524 174.900 0.017 0.000 1.320 201 G CA 0.998 46.102 45.100 0.008 0.000 0.997 201 G HN 0.779 nan 8.290 nan 0.000 0.543 202 E N -0.296 119.916 120.200 0.020 0.000 2.209 202 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 202 E C 2.558 179.177 176.600 0.031 0.000 0.993 202 E CA 1.258 57.674 56.400 0.026 0.000 0.819 202 E CB -0.084 29.629 29.700 0.022 0.000 0.745 202 E HN 0.547 nan 8.360 nan 0.000 0.477 203 Q N 0.331 120.145 119.800 0.024 0.000 2.245 203 Q HA -0.046 4.294 4.340 -0.001 0.000 0.201 203 Q C 2.266 178.285 176.000 0.032 0.000 0.955 203 Q CA 0.230 56.050 55.803 0.028 0.000 0.870 203 Q CB 0.155 28.906 28.738 0.023 0.000 0.945 203 Q HN 0.357 nan 8.270 nan 0.000 0.461 204 L N 0.628 121.858 121.223 0.012 0.000 1.994 204 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 204 L C 2.309 179.242 176.870 0.106 0.000 1.071 204 L CA 1.349 56.175 54.840 -0.022 0.000 0.745 204 L CB -0.255 41.747 42.059 -0.095 0.000 0.892 204 L HN 0.275 nan 8.230 nan 0.000 0.431 205 Q N 0.038 119.913 119.800 0.123 0.000 2.077 205 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 205 Q C 2.087 178.173 176.000 0.142 0.000 0.989 205 Q CA 1.838 57.744 55.803 0.171 0.000 0.853 205 Q CB -0.731 28.067 28.738 0.099 0.000 0.907 205 Q HN 0.628 nan 8.270 nan 0.000 0.418 206 A N -0.003 122.871 122.820 0.091 0.000 2.259 206 A HA -0.084 4.236 4.320 -0.001 0.000 0.212 206 A C 1.488 179.117 177.584 0.075 0.000 1.178 206 A CA 0.831 52.907 52.037 0.064 0.000 0.734 206 A CB -0.203 18.824 19.000 0.045 0.000 0.774 206 A HN 0.181 nan 8.150 nan 0.000 0.481 207 M N -0.309 119.374 119.600 0.139 0.000 2.356 207 M HA 0.182 4.661 4.480 -0.001 0.000 0.262 207 M C 0.022 176.429 176.300 0.179 0.000 1.097 207 M CA 0.014 55.407 55.300 0.155 0.000 0.991 207 M CB -0.286 32.419 32.600 0.175 0.000 1.450 207 M HN 0.065 nan 8.290 nan 0.000 0.495 208 K N 1.681 122.141 120.400 0.099 0.000 2.485 208 K HA 0.291 4.611 4.320 -0.001 0.000 0.277 208 K C -0.234 176.284 176.600 -0.137 0.000 0.990 208 K CA 0.204 56.401 56.287 -0.151 0.000 0.994 208 K CB 1.198 33.606 32.500 -0.154 0.000 0.906 208 K HN -0.039 nan 8.250 nan 0.000 0.488 209 V N 1.450 121.234 119.914 -0.217 0.000 3.049 209 V HA 0.056 4.176 4.120 -0.001 0.000 0.309 209 V C -0.700 175.297 176.094 -0.162 0.000 1.148 209 V CA -1.082 61.130 62.300 -0.146 0.000 0.990 209 V CB 2.303 34.060 31.823 -0.111 0.000 1.039 209 V HN 0.682 nan 8.190 nan 0.000 0.430 210 D N 1.561 121.891 120.400 -0.117 0.000 2.393 210 D HA 0.188 4.828 4.640 -0.001 0.000 0.232 210 D C 1.106 177.347 176.300 -0.099 0.000 1.192 210 D CA 0.032 53.969 54.000 -0.105 0.000 0.882 210 D CB 1.388 42.140 40.800 -0.079 0.000 1.038 210 D HN 0.602 nan 8.370 nan 0.000 0.499 211 T N 1.424 115.911 114.554 -0.111 0.000 3.113 211 T HA -0.123 4.227 4.350 -0.001 0.000 0.263 211 T C 1.895 176.543 174.700 -0.087 0.000 1.143 211 T CA 1.351 63.390 62.100 -0.102 0.000 1.090 211 T CB -0.245 68.557 68.868 -0.110 0.000 0.922 211 T HN 0.602 nan 8.240 nan 0.000 0.521 212 T N 1.053 115.561 114.554 -0.078 0.000 2.881 212 T HA 0.010 4.360 4.350 -0.001 0.000 0.270 212 T C 1.921 176.584 174.700 -0.062 0.000 1.068 212 T CA 0.562 62.622 62.100 -0.066 0.000 1.131 212 T CB -0.738 68.095 68.868 -0.057 0.000 0.871 212 T HN 0.430 nan 8.240 nan 0.000 0.479 213 I N 0.538 121.072 120.570 -0.060 0.000 2.530 213 I HA -0.076 4.093 4.170 -0.001 0.000 0.257 213 I C 1.371 177.456 176.117 -0.054 0.000 1.179 213 I CA 0.755 62.024 61.300 -0.051 0.000 1.440 213 I CB -0.276 37.695 38.000 -0.048 0.000 1.087 213 I HN 0.241 nan 8.210 nan 0.000 0.440 214 L N -0.351 120.829 121.223 -0.071 0.000 2.640 214 L HA 0.319 4.659 4.340 -0.001 0.000 0.230 214 L C 1.562 178.366 176.870 -0.110 0.000 1.123 214 L CA 0.790 55.577 54.840 -0.089 0.000 0.900 214 L CB -0.725 41.272 42.059 -0.103 0.000 1.146 214 L HN 0.402 nan 8.230 nan 0.000 0.484 215 G N -0.485 108.261 108.800 -0.090 0.000 2.192 215 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.193 215 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.193 215 G C -0.003 174.844 174.900 -0.088 0.000 0.999 215 G CA -0.219 44.827 45.100 -0.090 0.000 0.659 215 G HN 0.179 nan 8.290 nan 0.000 0.503 216 L N 2.457 123.626 121.223 -0.090 0.000 2.371 216 L HA 0.583 4.923 4.340 -0.001 0.000 0.272 216 L C 0.817 177.646 176.870 -0.069 0.000 1.124 216 L CA -0.070 54.720 54.840 -0.083 0.000 0.816 216 L CB 0.770 42.776 42.059 -0.089 0.000 1.129 216 L HN 0.425 nan 8.230 nan 0.000 0.448 217 D N 1.463 121.826 120.400 -0.061 0.000 2.384 217 D HA 0.028 4.667 4.640 -0.001 0.000 0.244 217 D C 0.541 176.810 176.300 -0.051 0.000 1.251 217 D CA -0.148 53.821 54.000 -0.051 0.000 0.961 217 D CB 0.497 41.271 40.800 -0.043 0.000 1.116 217 D HN 0.541 nan 8.370 nan 0.000 0.484 218 D N -0.252 120.121 120.400 -0.045 0.000 2.103 218 D HA -0.224 4.416 4.640 -0.001 0.000 0.190 218 D C 1.642 177.916 176.300 -0.044 0.000 0.997 218 D CA 1.422 55.395 54.000 -0.044 0.000 0.833 218 D CB -0.198 40.580 40.800 -0.037 0.000 0.961 218 D HN 0.570 nan 8.370 nan 0.000 0.447 219 K N 0.837 121.214 120.400 -0.037 0.000 2.032 219 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 219 K C 2.200 178.777 176.600 -0.038 0.000 1.048 219 K CA 1.151 57.417 56.287 -0.033 0.000 0.927 219 K CB 0.128 32.612 32.500 -0.026 0.000 0.712 219 K HN -0.006 nan 8.250 nan 0.000 0.441 220 R N -0.274 120.201 120.500 -0.041 0.000 2.148 220 R HA -0.024 4.316 4.340 -0.001 0.000 0.223 220 R C 2.344 178.608 176.300 -0.060 0.000 1.088 220 R CA 0.845 56.919 56.100 -0.044 0.000 0.985 220 R CB -0.201 30.073 30.300 -0.044 0.000 0.880 220 R HN 0.252 nan 8.270 nan 0.000 0.451 221 A N 1.611 124.390 122.820 -0.067 0.000 1.902 221 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 221 A C 2.072 179.595 177.584 -0.101 0.000 1.181 221 A CA 1.360 53.345 52.037 -0.086 0.000 0.623 221 A CB -0.273 18.678 19.000 -0.081 0.000 0.818 221 A HN 0.160 nan 8.150 nan 0.000 0.443 222 K N -0.567 119.782 120.400 -0.084 0.000 2.296 222 K HA -0.048 4.271 4.320 -0.001 0.000 0.200 222 K C 1.733 178.284 176.600 -0.081 0.000 1.048 222 K CA 1.027 57.260 56.287 -0.090 0.000 0.966 222 K CB -0.030 32.430 32.500 -0.066 0.000 0.754 222 K HN 0.626 nan 8.250 nan 0.000 0.466 223 E N -0.339 119.825 120.200 -0.060 0.000 2.158 223 E HA -0.008 4.341 4.350 -0.001 0.000 0.191 223 E C 0.139 176.719 176.600 -0.034 0.000 0.982 223 E CA 0.660 57.039 56.400 -0.035 0.000 0.823 223 E CB 0.284 29.971 29.700 -0.022 0.000 0.766 223 E HN 0.200 nan 8.360 nan 0.000 0.468 224 M N 1.550 121.113 119.600 -0.062 0.000 2.065 224 M HA 0.195 4.675 4.480 -0.001 0.000 0.308 224 M C -2.287 173.922 176.300 -0.151 0.000 0.939 224 M CA -1.428 53.837 55.300 -0.057 0.000 0.890 224 M CB 1.984 34.557 32.600 -0.045 0.000 1.383 224 M HN -0.177 nan 8.290 nan 0.000 0.381 225 P HA 0.208 nan 4.420 nan 0.000 0.259 225 P C -0.859 175.976 177.300 -0.775 0.000 1.530 225 P CA 0.216 62.993 63.100 -0.537 0.000 1.022 225 P CB -0.197 31.125 31.700 -0.631 0.000 1.514 226 F N 1.211 121.112 119.950 -0.081 0.000 2.556 226 F HA 0.474 5.000 4.527 -0.001 0.000 0.314 226 F C 0.668 176.390 175.800 -0.130 0.000 1.106 226 F CA -1.462 56.482 58.000 -0.092 0.000 0.911 226 F CB 1.975 40.925 39.000 -0.083 0.000 1.190 226 F HN -0.259 nan 8.300 nan 0.000 0.448 227 I N 1.179 121.779 120.570 0.049 0.000 2.378 227 I HA 0.918 5.088 4.170 -0.001 0.000 0.291 227 I C -0.695 175.379 176.117 -0.070 0.000 0.992 227 I CA -0.848 60.419 61.300 -0.055 0.000 1.154 227 I CB 1.647 39.603 38.000 -0.073 0.000 1.315 227 I HN 0.604 nan 8.210 nan 0.000 0.448 228 A N 4.269 126.990 122.820 -0.165 0.000 2.350 228 A HA 0.740 5.060 4.320 -0.001 0.000 0.324 228 A C 0.054 177.544 177.584 -0.156 0.000 1.118 228 A CA -0.615 51.323 52.037 -0.165 0.000 0.783 228 A CB 1.366 20.118 19.000 -0.413 0.000 1.236 228 A HN 0.876 nan 8.150 nan 0.000 0.457 229 S N 1.583 117.285 115.700 0.002 0.000 2.565 229 S HA 0.473 4.942 4.470 -0.001 0.000 0.274 229 S C 0.371 174.891 174.600 -0.133 0.000 1.309 229 S CA -0.284 57.921 58.200 0.007 0.000 1.043 229 S CB 0.533 63.889 63.200 0.260 0.000 0.939 229 S HN 0.865 nan 8.310 nan 0.000 0.504 230 M N 0.582 119.970 119.600 -0.354 0.000 2.778 230 M HA 0.478 4.957 4.480 -0.001 0.000 0.359 230 M C 0.781 176.917 176.300 -0.272 0.000 1.216 230 M CA -0.306 54.681 55.300 -0.521 0.000 0.935 230 M CB -0.264 31.608 32.600 -1.213 0.000 1.330 230 M HN 1.020 nan 8.290 nan 0.000 0.516 231 G N 2.212 110.903 108.800 -0.182 0.000 2.249 231 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.273 231 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.273 231 G C -0.284 174.401 174.900 -0.359 0.000 1.036 231 G CA 0.319 45.368 45.100 -0.085 0.000 0.824 231 G HN 0.686 nan 8.290 nan 0.000 0.504 232 I N -0.352 119.735 120.570 -0.805 0.000 2.447 232 I HA 0.586 4.756 4.170 -0.001 0.000 0.287 232 I C -0.455 175.356 176.117 -0.511 0.000 1.023 232 I CA -1.104 59.913 61.300 -0.471 0.000 1.083 232 I CB 1.556 39.350 38.000 -0.343 0.000 1.245 232 I HN 0.073 nan 8.210 nan 0.000 0.434 233 Y N 4.215 124.703 120.300 0.313 0.000 2.597 233 Y HA 0.634 5.184 4.550 -0.001 0.000 0.340 233 Y C -0.541 175.461 175.900 0.170 0.000 1.097 233 Y CA -1.210 57.100 58.100 0.350 0.000 1.037 233 Y CB 1.787 40.427 38.460 0.300 0.000 1.305 233 Y HN 0.077 nan 8.280 nan 0.000 0.463 234 V N 3.685 123.651 119.914 0.087 0.000 2.487 234 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 234 V C -0.619 175.356 176.094 -0.198 0.000 1.028 234 V CA -0.702 61.420 62.300 -0.296 0.000 0.860 234 V CB 1.488 32.783 31.823 -0.879 0.000 0.991 234 V HN 0.578 nan 8.190 nan 0.000 0.427 235 I N 2.882 123.380 120.570 -0.120 0.000 2.478 235 I HA 0.367 4.536 4.170 -0.001 0.000 0.287 235 I C 0.388 176.455 176.117 -0.082 0.000 1.042 235 I CA -0.325 60.986 61.300 0.019 0.000 1.067 235 I CB 2.207 40.309 38.000 0.171 0.000 1.233 235 I HN 0.487 nan 8.210 nan 0.000 0.431 236 S N 4.683 120.395 115.700 0.019 0.000 2.558 236 S HA -0.007 4.462 4.470 -0.001 0.000 0.288 236 S C 1.290 175.780 174.600 -0.184 0.000 1.318 236 S CA -0.225 57.951 58.200 -0.040 0.000 1.056 236 S CB 0.914 64.153 63.200 0.064 0.000 0.853 236 S HN 0.678 nan 8.310 nan 0.000 0.505 237 K N 1.941 122.143 120.400 -0.329 0.000 2.000 237 K HA -0.240 4.079 4.320 -0.001 0.000 0.218 237 K C 1.064 177.571 176.600 -0.155 0.000 1.053 237 K CA 2.230 58.235 56.287 -0.470 0.000 0.946 237 K CB -0.246 32.050 32.500 -0.340 0.000 0.723 237 K HN 0.578 nan 8.250 nan 0.000 0.446 238 D N 0.162 120.529 120.400 -0.055 0.000 2.149 238 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 238 D C 1.977 178.304 176.300 0.045 0.000 0.990 238 D CA 1.078 55.088 54.000 0.017 0.000 0.839 238 D CB -0.369 40.441 40.800 0.016 0.000 0.948 238 D HN 0.085 nan 8.370 nan 0.000 0.460 239 V N 0.945 120.881 119.914 0.037 0.000 2.332 239 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 239 V C 2.373 178.535 176.094 0.113 0.000 1.055 239 V CA 1.645 63.986 62.300 0.068 0.000 1.038 239 V CB -0.459 31.405 31.823 0.068 0.000 0.651 239 V HN 0.152 nan 8.190 nan 0.000 0.450 240 M N 0.023 119.704 119.600 0.136 0.000 2.065 240 M HA -0.157 4.322 4.480 -0.001 0.000 0.259 240 M C 1.914 178.363 176.300 0.249 0.000 1.069 240 M CA 2.013 57.464 55.300 0.252 0.000 1.110 240 M CB -0.675 32.164 32.600 0.398 0.000 1.328 240 M HN 0.290 nan 8.290 nan 0.000 0.405 241 L N 0.278 121.631 121.223 0.217 0.000 2.017 241 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 241 L C 2.039 178.995 176.870 0.142 0.000 1.073 241 L CA 2.379 57.333 54.840 0.191 0.000 0.745 241 L CB -1.320 40.837 42.059 0.163 0.000 0.894 241 L HN 0.654 nan 8.230 nan 0.000 0.432 242 N N -0.809 117.959 118.700 0.113 0.000 2.058 242 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 242 N C 2.006 177.571 175.510 0.091 0.000 1.037 242 N CA 1.598 54.695 53.050 0.079 0.000 0.848 242 N CB -0.154 38.368 38.487 0.058 0.000 1.021 242 N HN 0.420 nan 8.380 nan 0.000 0.422 243 L N 0.874 122.182 121.223 0.141 0.000 2.042 243 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 243 L C 2.250 179.266 176.870 0.244 0.000 1.076 243 L CA 0.958 55.931 54.840 0.222 0.000 0.749 243 L CB -0.303 41.884 42.059 0.213 0.000 0.893 243 L HN 0.317 nan 8.230 nan 0.000 0.432 244 L N -1.176 120.172 121.223 0.208 0.000 2.162 244 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 244 L C 2.691 179.653 176.870 0.152 0.000 1.086 244 L CA 0.798 55.761 54.840 0.204 0.000 0.778 244 L CB -0.359 41.838 42.059 0.230 0.000 0.928 244 L HN 0.248 nan 8.230 nan 0.000 0.446 245 R N -0.277 120.296 120.500 0.122 0.000 2.105 245 R HA -0.045 4.294 4.340 -0.001 0.000 0.214 245 R C 1.400 177.728 176.300 0.046 0.000 1.091 245 R CA 0.931 57.082 56.100 0.085 0.000 1.007 245 R CB 0.336 30.687 30.300 0.085 0.000 0.912 245 R HN 0.271 nan 8.270 nan 0.000 0.450 246 D N 0.215 120.630 120.400 0.025 0.000 2.584 246 D HA -0.017 4.623 4.640 -0.001 0.000 0.254 246 D C 1.662 177.890 176.300 -0.120 0.000 1.085 246 D CA 0.414 54.395 54.000 -0.031 0.000 0.971 246 D CB -0.043 40.741 40.800 -0.026 0.000 1.103 246 D HN -0.060 nan 8.370 nan 0.000 0.453 247 K N 0.493 120.779 120.400 -0.190 0.000 2.032 247 K HA -0.044 4.276 4.320 -0.001 0.000 0.209 247 K C 0.611 176.684 176.600 -0.878 0.000 1.048 247 K CA 0.869 56.817 56.287 -0.566 0.000 0.927 247 K CB -0.390 31.739 32.500 -0.619 0.000 0.712 247 K HN 0.220 nan 8.250 nan 0.000 0.441 248 F N 0.772 120.728 119.950 0.011 0.000 2.646 248 F HA 0.230 4.756 4.527 -0.001 0.000 0.336 248 F C -1.747 174.069 175.800 0.028 0.000 1.437 248 F CA -1.786 56.219 58.000 0.009 0.000 1.142 248 F CB 1.392 40.384 39.000 -0.013 0.000 1.530 248 F HN -0.070 nan 8.300 nan 0.000 0.591 249 P HA -0.057 nan 4.420 nan 0.000 0.228 249 P C 1.252 178.619 177.300 0.111 0.000 1.151 249 P CA 1.118 64.279 63.100 0.103 0.000 0.770 249 P CB 0.424 32.157 31.700 0.054 0.000 0.786 250 G N -0.767 108.109 108.800 0.126 0.000 3.159 250 G HA2 0.366 4.326 3.960 -0.001 0.000 0.232 250 G HA3 0.366 4.326 3.960 -0.001 0.000 0.232 250 G C 0.555 175.530 174.900 0.125 0.000 1.116 250 G CA 0.169 45.336 45.100 0.112 0.000 0.767 250 G HN 0.413 nan 8.290 nan 0.000 0.547 251 A N 0.706 123.615 122.820 0.148 0.000 2.520 251 A HA 0.355 4.675 4.320 -0.001 0.000 0.245 251 A C 1.140 178.798 177.584 0.124 0.000 1.072 251 A CA -0.096 52.006 52.037 0.108 0.000 0.761 251 A CB 0.365 19.404 19.000 0.065 0.000 1.004 251 A HN 0.250 nan 8.150 nan 0.000 0.499 252 N N 0.772 119.551 118.700 0.131 0.000 2.436 252 N HA -0.004 4.736 4.740 -0.001 0.000 0.178 252 N C -0.713 174.914 175.510 0.195 0.000 1.026 252 N CA 0.566 53.736 53.050 0.201 0.000 0.880 252 N CB 0.173 38.834 38.487 0.290 0.000 1.061 252 N HN 0.663 nan 8.380 nan 0.000 0.434 253 D N 0.441 120.926 120.400 0.142 0.000 2.274 253 D HA 0.095 4.735 4.640 -0.001 0.000 0.239 253 D C 0.595 176.938 176.300 0.072 0.000 1.104 253 D CA -0.491 53.586 54.000 0.128 0.000 0.840 253 D CB 1.394 42.249 40.800 0.092 0.000 1.100 253 D HN -0.056 nan 8.370 nan 0.000 0.477 254 F N 2.050 121.983 119.950 -0.028 0.000 2.113 254 F HA 0.012 4.538 4.527 -0.001 0.000 0.297 254 F C 2.155 177.834 175.800 -0.201 0.000 1.103 254 F CA 1.717 59.657 58.000 -0.101 0.000 1.248 254 F CB 0.034 38.993 39.000 -0.067 0.000 0.999 254 F HN 0.454 nan 8.300 nan 0.000 0.475 255 G N -1.257 107.569 108.800 0.044 0.000 2.396 255 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.214 255 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.214 255 G C 1.603 176.394 174.900 -0.181 0.000 1.166 255 G CA 0.819 45.884 45.100 -0.057 0.000 0.793 255 G HN 0.460 nan 8.290 nan 0.000 0.533 256 S N -0.638 114.998 115.700 -0.106 0.000 2.528 256 S HA 0.227 4.696 4.470 -0.001 0.000 0.219 256 S C 1.616 176.086 174.600 -0.217 0.000 0.985 256 S CA 0.910 59.028 58.200 -0.137 0.000 0.914 256 S CB 0.338 63.518 63.200 -0.034 0.000 0.776 256 S HN 0.505 nan 8.310 nan 0.000 0.526 257 E N 0.337 120.381 120.200 -0.261 0.000 2.444 257 E HA 0.188 4.538 4.350 -0.001 0.000 0.203 257 E C 1.699 177.977 176.600 -0.537 0.000 0.847 257 E CA 0.398 56.610 56.400 -0.313 0.000 1.142 257 E CB 0.219 29.808 29.700 -0.184 0.000 1.125 257 E HN 0.252 nan 8.360 nan 0.000 0.521 258 V N 2.172 121.740 119.914 -0.577 0.000 2.453 258 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 258 V C 2.156 177.788 176.094 -0.769 0.000 1.048 258 V CA 1.064 62.913 62.300 -0.752 0.000 1.049 258 V CB -0.251 31.147 31.823 -0.708 0.000 0.672 258 V HN 0.261 nan 8.190 nan 0.000 0.457 259 I N 0.269 120.366 120.570 -0.789 0.000 2.163 259 I HA -0.073 4.096 4.170 -0.001 0.000 0.240 259 I C 0.077 175.809 176.117 -0.643 0.000 1.081 259 I CA 1.562 62.447 61.300 -0.691 0.000 1.353 259 I CB -2.680 34.880 38.000 -0.733 0.000 1.054 259 I HN 0.324 nan 8.210 nan 0.000 0.407 260 P HA -0.074 nan 4.420 nan 0.000 0.218 260 P C 1.748 178.873 177.300 -0.291 0.000 1.149 260 P CA 1.522 64.269 63.100 -0.588 0.000 0.817 260 P CB -0.182 31.203 31.700 -0.525 0.000 0.785 261 G N 0.204 108.708 108.800 -0.493 0.000 2.418 261 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 261 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 261 G C 1.639 176.460 174.900 -0.132 0.000 1.158 261 G CA 0.916 45.683 45.100 -0.555 0.000 0.771 261 G HN 0.302 nan 8.290 nan 0.000 0.545 262 A N 0.409 123.123 122.820 -0.177 0.000 1.877 262 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 262 A C 2.541 180.174 177.584 0.081 0.000 1.186 262 A CA 2.468 54.538 52.037 0.054 0.000 0.620 262 A CB -1.021 17.965 19.000 -0.023 0.000 0.822 262 A HN 0.292 nan 8.150 nan 0.000 0.443 263 T N -0.369 114.227 114.554 0.069 0.000 2.720 263 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 263 T C 2.216 176.986 174.700 0.117 0.000 1.037 263 T CA 1.769 63.953 62.100 0.141 0.000 1.144 263 T CB -0.423 68.618 68.868 0.288 0.000 0.864 263 T HN 0.526 nan 8.240 nan 0.000 0.444 264 S N 0.611 116.376 115.700 0.108 0.000 2.419 264 S HA 0.026 4.495 4.470 -0.001 0.000 0.235 264 S C 1.721 176.389 174.600 0.112 0.000 1.019 264 S CA 0.724 58.989 58.200 0.107 0.000 0.982 264 S CB -0.452 62.812 63.200 0.108 0.000 0.789 264 S HN 0.458 nan 8.310 nan 0.000 0.490 265 L N 0.594 121.899 121.223 0.137 0.000 2.599 265 L HA 0.222 4.562 4.340 -0.001 0.000 0.230 265 L C 1.623 178.537 176.870 0.073 0.000 1.141 265 L CA 0.440 55.347 54.840 0.110 0.000 0.877 265 L CB -0.463 41.678 42.059 0.136 0.000 1.009 265 L HN 0.560 nan 8.230 nan 0.000 0.447 266 G N -0.033 108.810 108.800 0.072 0.000 2.137 266 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.237 266 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.237 266 G C 0.306 175.236 174.900 0.050 0.000 1.002 266 G CA -0.058 45.074 45.100 0.053 0.000 0.702 266 G HN 0.228 nan 8.290 nan 0.000 0.515 267 M N -0.889 118.748 119.600 0.063 0.000 2.202 267 M HA 0.369 4.849 4.480 -0.001 0.000 0.316 267 M C 1.024 177.353 176.300 0.049 0.000 1.138 267 M CA -0.442 54.891 55.300 0.054 0.000 1.151 267 M CB 0.633 33.273 32.600 0.066 0.000 1.422 267 M HN 0.112 nan 8.290 nan 0.000 0.471 268 R N 1.387 121.907 120.500 0.032 0.000 2.325 268 R HA 0.308 4.648 4.340 -0.001 0.000 0.323 268 R C -1.699 174.623 176.300 0.036 0.000 1.177 268 R CA -0.013 56.099 56.100 0.020 0.000 1.018 268 R CB -0.159 30.134 30.300 -0.013 0.000 1.070 268 R HN 0.452 nan 8.270 nan 0.000 0.495 269 V N 5.452 125.406 119.914 0.067 0.000 2.326 269 V HA 0.298 4.417 4.120 -0.001 0.000 0.281 269 V C -0.215 175.942 176.094 0.104 0.000 1.015 269 V CA -0.775 61.592 62.300 0.112 0.000 0.823 269 V CB 1.274 33.200 31.823 0.173 0.000 1.009 269 V HN 0.642 nan 8.190 nan 0.000 0.436 270 Q N 2.665 122.529 119.800 0.106 0.000 2.214 270 Q HA 0.743 5.083 4.340 -0.001 0.000 0.251 270 Q C 0.040 176.140 176.000 0.167 0.000 0.936 270 Q CA -0.363 55.503 55.803 0.105 0.000 0.894 270 Q CB 2.706 31.493 28.738 0.081 0.000 1.252 270 Q HN 0.808 nan 8.270 nan 0.000 0.448 271 A N 1.794 124.697 122.820 0.139 0.000 2.293 271 A HA 0.542 4.861 4.320 -0.001 0.000 0.302 271 A C -1.439 176.298 177.584 0.256 0.000 1.119 271 A CA -0.296 51.839 52.037 0.164 0.000 0.823 271 A CB 0.640 19.677 19.000 0.061 0.000 1.097 271 A HN 0.666 nan 8.150 nan 0.000 0.491 272 Y N 1.826 122.216 120.300 0.150 0.000 2.315 272 Y HA 0.453 5.002 4.550 -0.001 0.000 0.324 272 Y C -0.773 175.183 175.900 0.094 0.000 1.062 272 Y CA -1.003 57.203 58.100 0.177 0.000 1.159 272 Y CB 1.236 39.931 38.460 0.392 0.000 1.145 272 Y HN 0.747 nan 8.280 nan 0.000 0.442 273 L N 7.244 128.235 121.223 -0.386 0.000 2.540 273 L HA 0.143 4.483 4.340 -0.001 0.000 0.276 273 L C -1.326 175.348 176.870 -0.326 0.000 1.212 273 L CA 0.436 55.090 54.840 -0.310 0.000 0.893 273 L CB -0.062 41.823 42.059 -0.290 0.000 1.138 273 L HN 0.668 nan 8.230 nan 0.000 0.491 274 Y N 4.305 124.439 120.300 -0.277 0.000 2.335 274 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 274 Y C -1.020 174.761 175.900 -0.199 0.000 0.977 274 Y CA -0.756 57.203 58.100 -0.234 0.000 1.114 274 Y CB 1.269 39.551 38.460 -0.297 0.000 1.182 274 Y HN 0.760 nan 8.280 nan 0.000 0.463 275 D N 3.938 123.883 120.400 -0.758 0.000 2.549 275 D HA 0.685 5.325 4.640 -0.001 0.000 0.251 275 D C -0.413 175.545 176.300 -0.569 0.000 1.153 275 D CA 0.555 54.266 54.000 -0.482 0.000 0.861 275 D CB 1.367 41.992 40.800 -0.291 0.000 1.207 275 D HN 1.018 nan 8.370 nan 0.000 0.543 276 G N 1.701 110.342 108.800 -0.266 0.000 2.369 276 G HA2 0.086 4.046 3.960 -0.001 0.000 0.293 276 G HA3 0.086 4.046 3.960 -0.001 0.000 0.293 276 G C -1.690 173.375 174.900 0.274 0.000 1.301 276 G CA -1.150 43.930 45.100 -0.034 0.000 0.913 276 G HN 0.327 nan 8.290 nan 0.000 0.540 277 Y N -0.458 119.978 120.300 0.227 0.000 2.511 277 Y HA 0.501 5.051 4.550 -0.001 0.000 0.332 277 Y C -0.121 176.029 175.900 0.416 0.000 1.177 277 Y CA 0.410 58.674 58.100 0.274 0.000 1.422 277 Y CB 0.822 39.428 38.460 0.243 0.000 1.271 277 Y HN 0.779 nan 8.280 nan 0.000 0.550 278 W N 7.562 128.476 121.300 -0.642 0.000 3.544 278 W HA 0.399 5.058 4.660 -0.001 0.000 0.326 278 W C -2.044 174.079 176.519 -0.660 0.000 1.137 278 W CA -0.518 56.507 57.345 -0.534 0.000 1.252 278 W CB 1.047 30.252 29.460 -0.425 0.000 1.302 278 W HN 0.452 nan 8.180 nan 0.000 0.467 279 E N 3.805 123.340 120.200 -1.108 0.000 2.256 279 E HA 0.135 4.484 4.350 -0.001 0.000 0.268 279 E C -1.473 174.535 176.600 -0.986 0.000 0.877 279 E CA -0.713 55.166 56.400 -0.867 0.000 0.757 279 E CB 2.256 31.672 29.700 -0.474 0.000 1.183 279 E HN 0.419 nan 8.360 nan 0.000 0.418 280 D N 2.939 122.842 120.400 -0.828 0.000 2.316 280 D HA 0.162 4.802 4.640 -0.001 0.000 0.245 280 D C 0.514 176.724 176.300 -0.151 0.000 1.171 280 D CA -0.359 53.406 54.000 -0.392 0.000 0.856 280 D CB 0.367 41.062 40.800 -0.176 0.000 1.090 280 D HN 0.500 nan 8.370 nan 0.000 0.476 281 I N 0.955 121.485 120.570 -0.067 0.000 3.654 281 I HA 0.460 4.629 4.170 -0.001 0.000 0.337 281 I C 1.106 177.294 176.117 0.118 0.000 1.568 281 I CA -0.824 60.514 61.300 0.063 0.000 1.115 281 I CB 0.788 38.857 38.000 0.115 0.000 1.300 281 I HN 0.314 nan 8.210 nan 0.000 0.471 282 G N 1.415 110.233 108.800 0.030 0.000 2.920 282 G HA2 0.092 4.052 3.960 -0.001 0.000 0.208 282 G HA3 0.092 4.052 3.960 -0.001 0.000 0.208 282 G C 0.598 175.499 174.900 0.002 0.000 1.159 282 G CA 0.738 45.835 45.100 -0.006 0.000 0.784 282 G HN 0.532 nan 8.290 nan 0.000 0.535 283 T N -2.363 112.218 114.554 0.045 0.000 2.863 283 T HA 0.498 4.847 4.350 -0.001 0.000 0.285 283 T C 1.310 176.072 174.700 0.103 0.000 1.009 283 T CA -0.846 61.282 62.100 0.048 0.000 0.989 283 T CB 1.910 70.805 68.868 0.045 0.000 1.004 283 T HN -0.206 nan 8.240 nan 0.000 0.455 284 I N 1.338 121.956 120.570 0.080 0.000 2.091 284 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 284 I C 2.511 178.761 176.117 0.222 0.000 1.046 284 I CA 2.159 63.540 61.300 0.134 0.000 1.306 284 I CB -1.030 37.017 38.000 0.079 0.000 1.018 284 I HN 0.985 nan 8.210 nan 0.000 0.404 285 E N 0.571 120.863 120.200 0.153 0.000 2.058 285 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 285 E C 2.250 178.979 176.600 0.214 0.000 0.997 285 E CA 1.639 58.140 56.400 0.169 0.000 0.801 285 E CB -0.034 29.729 29.700 0.105 0.000 0.746 285 E HN 0.474 nan 8.360 nan 0.000 0.450 286 A N 0.198 123.117 122.820 0.164 0.000 1.930 286 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 286 A C 1.982 179.660 177.584 0.157 0.000 1.175 286 A CA 1.144 53.258 52.037 0.128 0.000 0.627 286 A CB -0.776 18.270 19.000 0.078 0.000 0.815 286 A HN 0.509 nan 8.150 nan 0.000 0.443 287 F N -0.915 119.073 119.950 0.062 0.000 2.146 287 F HA -0.146 4.380 4.527 -0.000 0.000 0.298 287 F C 2.101 177.958 175.800 0.095 0.000 1.096 287 F CA 1.775 59.809 58.000 0.056 0.000 1.275 287 F CB -0.524 38.504 39.000 0.045 0.000 1.008 287 F HN 0.382 nan 8.300 nan 0.000 0.480 288 Y N 1.499 121.862 120.300 0.104 0.000 2.097 288 Y HA -0.293 4.257 4.550 -0.001 0.000 0.282 288 Y C 2.331 178.189 175.900 -0.069 0.000 1.152 288 Y CA 2.288 60.391 58.100 0.005 0.000 1.136 288 Y CB -0.939 37.565 38.460 0.073 0.000 0.975 288 Y HN 0.037 nan 8.280 nan 0.000 0.498 289 N N 0.580 119.286 118.700 0.011 0.000 2.043 289 N HA -0.204 4.536 4.740 -0.001 0.000 0.193 289 N C 2.051 177.483 175.510 -0.130 0.000 1.037 289 N CA 1.743 54.744 53.050 -0.083 0.000 0.851 289 N CB -1.047 37.481 38.487 0.070 0.000 1.027 289 N HN 0.536 nan 8.380 nan 0.000 0.422 290 A N 1.580 124.344 122.820 -0.093 0.000 1.908 290 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 290 A C 2.094 179.593 177.584 -0.142 0.000 1.181 290 A CA 1.424 53.419 52.037 -0.071 0.000 0.627 290 A CB -0.651 18.310 19.000 -0.066 0.000 0.818 290 A HN 0.300 nan 8.150 nan 0.000 0.445 291 N N -0.120 118.396 118.700 -0.308 0.000 2.104 291 N HA -0.088 4.652 4.740 -0.001 0.000 0.190 291 N C 1.564 176.915 175.510 -0.264 0.000 1.024 291 N CA 1.377 54.237 53.050 -0.317 0.000 0.853 291 N CB -0.249 37.941 38.487 -0.494 0.000 1.008 291 N HN 0.497 nan 8.380 nan 0.000 0.424 292 L N 0.030 121.038 121.223 -0.360 0.000 2.492 292 L HA 0.056 4.396 4.340 -0.001 0.000 0.223 292 L C 2.178 178.940 176.870 -0.180 0.000 1.132 292 L CA 0.164 54.778 54.840 -0.377 0.000 0.850 292 L CB -0.382 41.313 42.059 -0.607 0.000 0.966 292 L HN 0.140 nan 8.230 nan 0.000 0.454 293 G N 1.113 109.850 108.800 -0.104 0.000 2.509 293 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 293 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 293 G C 1.478 176.377 174.900 -0.002 0.000 1.124 293 G CA 0.308 45.398 45.100 -0.015 0.000 0.776 293 G HN 0.567 nan 8.290 nan 0.000 0.547 294 I N -0.447 120.119 120.570 -0.006 0.000 3.176 294 I HA 0.058 4.228 4.170 -0.001 0.000 0.275 294 I C 2.024 178.142 176.117 0.000 0.000 1.298 294 I CA 1.506 62.819 61.300 0.023 0.000 1.445 294 I CB -0.358 37.686 38.000 0.075 0.000 1.075 294 I HN 0.101 nan 8.210 nan 0.000 0.482 295 T N -1.916 112.634 114.554 -0.008 0.000 3.069 295 T HA 0.126 4.476 4.350 -0.001 0.000 0.252 295 T C 0.907 175.636 174.700 0.049 0.000 1.053 295 T CA -0.378 61.732 62.100 0.016 0.000 0.964 295 T CB -0.130 68.746 68.868 0.014 0.000 1.005 295 T HN 0.351 nan 8.240 nan 0.000 0.532 296 K N 1.930 122.356 120.400 0.043 0.000 2.527 296 K HA 0.032 4.352 4.320 -0.001 0.000 0.278 296 K C -0.586 176.023 176.600 0.014 0.000 0.981 296 K CA 0.440 56.747 56.287 0.035 0.000 1.009 296 K CB 0.373 32.889 32.500 0.028 0.000 0.895 296 K HN 0.295 nan 8.250 nan 0.000 0.493 297 K N 3.938 124.342 120.400 0.007 0.000 2.207 297 K HA 0.241 4.561 4.320 -0.001 0.000 0.255 297 K C -1.462 175.140 176.600 0.002 0.000 0.941 297 K CA -1.742 54.546 56.287 0.001 0.000 0.825 297 K CB 1.653 34.152 32.500 -0.002 0.000 1.119 297 K HN 0.526 nan 8.250 nan 0.000 0.430 298 P HA -0.044 nan 4.420 nan 0.000 0.224 298 P C 0.035 177.332 177.300 -0.005 0.000 1.157 298 P CA 0.683 63.782 63.100 -0.002 0.000 0.799 298 P CB 0.238 31.937 31.700 -0.002 0.000 0.809 299 V N -4.464 115.446 119.914 -0.007 0.000 3.007 299 V HA 0.639 4.758 4.120 -0.001 0.000 0.311 299 V C -3.237 172.844 176.094 -0.021 0.000 1.120 299 V CA -3.094 59.196 62.300 -0.017 0.000 0.980 299 V CB 1.497 33.306 31.823 -0.023 0.000 1.033 299 V HN -0.280 nan 8.190 nan 0.000 0.429 300 P HA 0.335 nan 4.420 nan 0.000 0.274 300 P C -0.109 177.134 177.300 -0.096 0.000 1.231 300 P CA -0.104 62.963 63.100 -0.054 0.000 0.790 300 P CB 0.658 32.323 31.700 -0.058 0.000 0.951 301 D N 0.308 120.636 120.400 -0.120 0.000 2.183 301 D HA -0.032 4.607 4.640 -0.001 0.000 0.203 301 D C 0.130 176.172 176.300 -0.430 0.000 0.969 301 D CA 1.435 55.331 54.000 -0.173 0.000 0.842 301 D CB 0.022 40.804 40.800 -0.029 0.000 0.957 301 D HN 0.280 nan 8.370 nan 0.000 0.484 302 F N 0.455 119.977 119.950 -0.714 0.000 2.518 302 F HA 0.357 4.884 4.527 -0.000 0.000 0.323 302 F C -0.597 174.965 175.800 -0.396 0.000 1.129 302 F CA -0.982 56.586 58.000 -0.720 0.000 0.920 302 F CB 1.978 40.335 39.000 -1.072 0.000 1.160 302 F HN -0.406 nan 8.300 nan 0.000 0.440 303 S N 4.882 119.898 115.700 -1.140 0.000 2.472 303 S HA 0.431 4.900 4.470 -0.001 0.000 0.303 303 S C 0.468 174.391 174.600 -1.129 0.000 1.099 303 S CA -0.429 57.330 58.200 -0.734 0.000 1.077 303 S CB 0.615 63.571 63.200 -0.407 0.000 1.031 303 S HN 0.603 nan 8.310 nan 0.000 0.487 304 F N 2.626 122.248 119.950 -0.546 0.000 2.293 304 F HA 0.204 4.731 4.527 -0.001 0.000 0.297 304 F C 0.827 176.445 175.800 -0.303 0.000 1.089 304 F CA 0.348 58.091 58.000 -0.428 0.000 1.377 304 F CB -0.144 38.644 39.000 -0.354 0.000 1.051 304 F HN 0.649 nan 8.300 nan 0.000 0.511 305 Y N 1.229 121.479 120.300 -0.084 0.000 2.301 305 Y HA 0.366 4.916 4.550 -0.001 0.000 0.325 305 Y C -0.329 175.471 175.900 -0.168 0.000 1.203 305 Y CA -0.981 57.070 58.100 -0.082 0.000 1.255 305 Y CB 0.550 38.996 38.460 -0.023 0.000 1.232 305 Y HN -0.053 nan 8.280 nan 0.000 0.501 306 D N 4.548 124.167 120.400 -1.301 0.000 2.937 306 D HA 0.133 4.773 4.640 -0.001 0.000 0.215 306 D C 0.296 176.028 176.300 -0.948 0.000 1.274 306 D CA -0.503 52.994 54.000 -0.839 0.000 0.869 306 D CB 1.395 41.897 40.800 -0.495 0.000 1.675 306 D HN 0.831 nan 8.370 nan 0.000 0.538 307 R N 1.419 121.615 120.500 -0.507 0.000 2.096 307 R HA -0.174 4.166 4.340 -0.001 0.000 0.240 307 R C 1.455 177.654 176.300 -0.169 0.000 1.139 307 R CA 2.516 58.484 56.100 -0.220 0.000 0.952 307 R CB -0.495 29.780 30.300 -0.042 0.000 0.854 307 R HN 0.283 nan 8.270 nan 0.000 0.436 308 S N -0.291 115.311 115.700 -0.163 0.000 2.468 308 S HA 0.314 4.784 4.470 -0.001 0.000 0.226 308 S C 1.217 175.753 174.600 -0.107 0.000 1.051 308 S CA -0.093 58.049 58.200 -0.096 0.000 0.943 308 S CB 0.634 63.795 63.200 -0.063 0.000 0.810 308 S HN 0.438 nan 8.310 nan 0.000 0.509 309 A N 3.322 126.032 122.820 -0.183 0.000 3.218 309 A HA 0.590 4.910 4.320 -0.001 0.000 0.321 309 A C -2.701 174.688 177.584 -0.325 0.000 1.012 309 A CA -1.626 50.297 52.037 -0.188 0.000 0.948 309 A CB 0.277 19.187 19.000 -0.151 0.000 1.050 309 A HN 0.435 nan 8.150 nan 0.000 0.492 310 P HA 0.221 nan 4.420 nan 0.000 0.274 310 P C -0.354 176.553 177.300 -0.655 0.000 1.237 310 P CA -0.145 62.638 63.100 -0.529 0.000 0.793 310 P CB 1.074 32.501 31.700 -0.456 0.000 0.977 311 I N 2.082 122.424 120.570 -0.380 0.000 2.352 311 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 311 I C 0.829 176.889 176.117 -0.096 0.000 1.036 311 I CA -0.634 60.519 61.300 -0.245 0.000 1.336 311 I CB -0.952 36.978 38.000 -0.116 0.000 1.407 311 I HN 0.353 nan 8.210 nan 0.000 0.497 312 Y N 4.633 125.106 120.300 0.287 0.000 2.344 312 Y HA 0.524 5.074 4.550 -0.001 0.000 0.330 312 Y C 1.194 177.315 175.900 0.368 0.000 1.330 312 Y CA 0.011 58.291 58.100 0.300 0.000 1.479 312 Y CB 1.029 39.664 38.460 0.292 0.000 1.428 312 Y HN 0.617 nan 8.280 nan 0.000 0.544 313 T N -1.334 113.414 114.554 0.324 0.000 2.660 313 T HA 0.051 4.400 4.350 -0.001 0.000 0.299 313 T C -1.964 172.646 174.700 -0.150 0.000 1.763 313 T CA -0.908 61.294 62.100 0.170 0.000 0.959 313 T CB 0.864 69.849 68.868 0.195 0.000 1.935 313 T HN 0.627 nan 8.240 nan 0.000 0.470 314 Q N 1.365 121.045 119.800 -0.199 0.000 2.286 314 Q HA 0.430 4.769 4.340 -0.001 0.000 0.257 314 Q C -2.366 173.485 176.000 -0.249 0.000 0.941 314 Q CA -1.798 53.830 55.803 -0.293 0.000 0.912 314 Q CB 1.004 29.579 28.738 -0.271 0.000 1.192 314 Q HN 0.294 nan 8.270 nan 0.000 0.410 315 P HA 0.159 nan 4.420 nan 0.000 0.281 315 P C -0.743 176.214 177.300 -0.572 0.000 1.286 315 P CA 0.047 62.858 63.100 -0.480 0.000 0.772 315 P CB 0.676 32.059 31.700 -0.527 0.000 0.862 316 R N 2.103 122.314 120.500 -0.481 0.000 2.335 316 R HA 0.150 4.489 4.340 -0.001 0.000 0.210 316 R C -0.012 176.206 176.300 -0.137 0.000 0.892 316 R CA -0.181 55.763 56.100 -0.260 0.000 1.048 316 R CB -0.165 30.056 30.300 -0.133 0.000 1.067 316 R HN 0.477 nan 8.270 nan 0.000 0.524 317 Y N 0.759 121.055 120.300 -0.007 0.000 3.305 317 Y HA -0.243 4.307 4.550 -0.001 0.000 0.212 317 Y C -0.202 175.713 175.900 0.025 0.000 1.248 317 Y CA -0.301 57.802 58.100 0.005 0.000 1.359 317 Y CB -2.082 36.381 38.460 0.005 0.000 1.407 317 Y HN 0.113 nan 8.280 nan 0.000 0.572 318 L N 2.987 124.264 121.223 0.090 0.000 2.371 318 L HA 0.386 4.726 4.340 -0.001 0.000 0.272 318 L C -1.242 175.681 176.870 0.088 0.000 1.124 318 L CA -1.934 52.975 54.840 0.115 0.000 0.816 318 L CB 0.619 42.727 42.059 0.082 0.000 1.129 318 L HN -0.019 nan 8.230 nan 0.000 0.448 319 P HA 0.205 nan 4.420 nan 0.000 0.274 319 P C -2.660 174.655 177.300 0.025 0.000 1.237 319 P CA -1.303 61.821 63.100 0.038 0.000 0.793 319 P CB -0.073 31.629 31.700 0.003 0.000 0.977 320 P HA 0.005 nan 4.420 nan 0.000 0.267 320 P C -0.182 177.117 177.300 -0.002 0.000 1.200 320 P CA 0.163 63.262 63.100 -0.001 0.000 0.772 320 P CB 0.227 31.922 31.700 -0.008 0.000 0.855 321 S N 1.937 117.636 115.700 -0.003 0.000 2.562 321 S HA 0.111 4.581 4.470 -0.001 0.000 0.281 321 S C 0.356 174.951 174.600 -0.008 0.000 1.333 321 S CA -0.294 57.906 58.200 -0.000 0.000 1.052 321 S CB 0.104 63.302 63.200 -0.002 0.000 0.884 321 S HN 0.298 nan 8.310 nan 0.000 0.506 322 K N 2.264 122.658 120.400 -0.010 0.000 2.185 322 K HA 0.492 4.811 4.320 -0.001 0.000 0.269 322 K C -0.714 175.880 176.600 -0.009 0.000 0.987 322 K CA -0.098 56.181 56.287 -0.014 0.000 0.865 322 K CB 1.129 33.614 32.500 -0.024 0.000 1.090 322 K HN 0.519 nan 8.250 nan 0.000 0.450 323 M N 4.390 123.985 119.600 -0.009 0.000 2.106 323 M HA 0.145 4.625 4.480 -0.001 0.000 0.288 323 M C 0.210 176.507 176.300 -0.006 0.000 0.941 323 M CA -0.518 54.779 55.300 -0.005 0.000 0.934 323 M CB 1.723 34.320 32.600 -0.004 0.000 1.551 323 M HN 0.516 nan 8.290 nan 0.000 0.437 324 L N 2.234 123.454 121.223 -0.005 0.000 2.023 324 L HA 0.087 4.427 4.340 -0.001 0.000 0.205 324 L C 0.450 177.317 176.870 -0.004 0.000 1.073 324 L CA 2.291 57.127 54.840 -0.006 0.000 0.745 324 L CB 0.224 42.280 42.059 -0.005 0.000 0.900 324 L HN 0.804 nan 8.230 nan 0.000 0.435 325 D N -0.554 119.845 120.400 -0.002 0.000 3.036 325 D HA 0.375 5.015 4.640 -0.001 0.000 0.244 325 D C -1.085 175.215 176.300 0.000 0.000 1.337 325 D CA 0.255 54.254 54.000 -0.002 0.000 0.829 325 D CB 0.295 41.093 40.800 -0.003 0.000 1.478 325 D HN 0.293 nan 8.370 nan 0.000 0.570 326 A N 1.547 124.368 122.820 0.002 0.000 2.324 326 A HA 0.667 4.986 4.320 -0.001 0.000 0.330 326 A C -0.725 176.864 177.584 0.009 0.000 1.165 326 A CA -0.694 51.347 52.037 0.006 0.000 0.813 326 A CB 0.985 19.989 19.000 0.007 0.000 1.197 326 A HN 0.253 nan 8.150 nan 0.000 0.484 327 D N 1.861 122.269 120.400 0.014 0.000 2.472 327 D HA 0.418 5.058 4.640 -0.001 0.000 0.234 327 D C -0.763 175.557 176.300 0.033 0.000 1.088 327 D CA 0.048 54.059 54.000 0.019 0.000 0.882 327 D CB 1.341 42.150 40.800 0.014 0.000 1.037 327 D HN 0.117 nan 8.370 nan 0.000 0.520 328 V N 2.373 122.306 119.914 0.032 0.000 2.333 328 V HA 0.372 4.491 4.120 -0.001 0.000 0.274 328 V C 0.449 176.577 176.094 0.057 0.000 1.028 328 V CA -0.330 61.994 62.300 0.041 0.000 0.851 328 V CB 1.433 33.269 31.823 0.022 0.000 1.000 328 V HN 0.379 nan 8.190 nan 0.000 0.456 329 T N 3.530 118.143 114.554 0.098 0.000 2.779 329 T HA 0.291 4.641 4.350 -0.001 0.000 0.280 329 T C 0.035 174.789 174.700 0.090 0.000 0.987 329 T CA -0.201 61.982 62.100 0.139 0.000 0.966 329 T CB 0.728 69.769 68.868 0.289 0.000 0.933 329 T HN 0.854 nan 8.240 nan 0.000 0.442 330 D N 2.353 122.786 120.400 0.056 0.000 2.810 330 D HA -0.167 4.472 4.640 -0.001 0.000 0.224 330 D C -0.450 175.852 176.300 0.003 0.000 1.222 330 D CA 0.921 54.935 54.000 0.024 0.000 0.698 330 D CB -0.762 40.046 40.800 0.013 0.000 0.961 330 D HN 0.453 nan 8.370 nan 0.000 0.403 331 S N -1.342 114.353 115.700 -0.008 0.000 2.685 331 S HA 0.796 5.266 4.470 -0.001 0.000 0.282 331 S C -0.544 174.035 174.600 -0.035 0.000 1.159 331 S CA -0.348 57.829 58.200 -0.038 0.000 0.833 331 S CB 2.406 65.585 63.200 -0.035 0.000 1.151 331 S HN 0.554 nan 8.310 nan 0.000 0.485 332 V N -0.430 119.453 119.914 -0.053 0.000 2.604 332 V HA 0.724 4.843 4.120 -0.001 0.000 0.305 332 V C -1.241 174.822 176.094 -0.051 0.000 1.043 332 V CA -0.757 61.514 62.300 -0.048 0.000 0.888 332 V CB 1.353 33.144 31.823 -0.053 0.000 0.995 332 V HN 0.697 nan 8.190 nan 0.000 0.429 333 I N 4.141 124.685 120.570 -0.044 0.000 2.362 333 I HA 0.623 4.793 4.170 -0.001 0.000 0.289 333 I C 1.122 177.207 176.117 -0.054 0.000 0.994 333 I CA 0.065 61.340 61.300 -0.042 0.000 1.158 333 I CB 0.983 38.966 38.000 -0.029 0.000 1.315 333 I HN 0.949 nan 8.210 nan 0.000 0.451 334 G N 6.014 114.776 108.800 -0.063 0.000 2.525 334 G HA2 0.259 4.218 3.960 -0.001 0.000 0.276 334 G HA3 0.259 4.218 3.960 -0.001 0.000 0.276 334 G C 0.001 174.863 174.900 -0.064 0.000 1.388 334 G CA -0.410 44.640 45.100 -0.082 0.000 1.050 334 G HN 0.723 nan 8.290 nan 0.000 0.520 335 E N -1.521 118.635 120.200 -0.074 0.000 2.283 335 E HA 0.450 4.800 4.350 -0.001 0.000 0.267 335 E C 0.724 177.330 176.600 0.010 0.000 1.045 335 E CA -0.438 55.937 56.400 -0.042 0.000 0.884 335 E CB 0.844 30.505 29.700 -0.066 0.000 1.106 335 E HN 1.128 nan 8.360 nan 0.000 0.408 336 G N 0.961 109.794 108.800 0.054 0.000 2.379 336 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.297 336 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.297 336 G C 0.074 175.082 174.900 0.180 0.000 1.004 336 G CA 0.276 45.468 45.100 0.154 0.000 0.921 336 G HN 0.555 nan 8.290 nan 0.000 0.511 337 C N -1.037 118.312 119.300 0.081 0.000 2.520 337 C HA 0.625 5.085 4.460 -0.001 0.000 0.376 337 C C 0.912 175.934 174.990 0.053 0.000 1.268 337 C CA -0.478 58.581 59.018 0.069 0.000 2.414 337 C CB 1.530 29.283 27.740 0.022 0.000 2.521 337 C HN 0.479 nan 8.230 nan 0.000 0.618 338 V N 3.540 123.484 119.914 0.050 0.000 2.439 338 V HA 0.346 4.466 4.120 -0.001 0.000 0.277 338 V C -0.386 175.718 176.094 0.017 0.000 1.008 338 V CA 0.072 62.384 62.300 0.021 0.000 0.846 338 V CB 0.391 32.224 31.823 0.017 0.000 1.031 338 V HN 0.663 nan 8.190 nan 0.000 0.441 339 I N 4.999 125.574 120.570 0.008 0.000 2.354 339 I HA 0.495 4.665 4.170 -0.001 0.000 0.292 339 I C 0.407 176.526 176.117 0.003 0.000 0.989 339 I CA -0.595 60.710 61.300 0.007 0.000 1.188 339 I CB 1.611 39.614 38.000 0.006 0.000 1.342 339 I HN 0.407 nan 8.210 nan 0.000 0.457 340 K N 4.139 124.542 120.400 0.005 0.000 2.918 340 K HA 0.248 4.567 4.320 -0.001 0.000 0.318 340 K C -0.118 176.484 176.600 0.002 0.000 0.995 340 K CA -0.547 55.741 56.287 0.002 0.000 1.187 340 K CB 0.056 32.558 32.500 0.003 0.000 1.413 340 K HN 0.649 nan 8.250 nan 0.000 0.556 341 N N 0.058 118.759 118.700 0.001 0.000 2.411 341 N HA 0.268 5.007 4.740 -0.001 0.000 0.259 341 N C -0.228 175.282 175.510 0.001 0.000 1.103 341 N CA -0.524 52.526 53.050 0.000 0.000 0.954 341 N CB 0.180 38.666 38.487 -0.002 0.000 1.085 341 N HN 0.585 nan 8.380 nan 0.000 0.485 342 C N -0.650 118.652 119.300 0.003 0.000 3.259 342 C HA 0.675 5.135 4.460 -0.001 0.000 0.344 342 C C -1.632 173.364 174.990 0.009 0.000 1.401 342 C CA -1.317 57.704 59.018 0.005 0.000 1.219 342 C CB 0.582 28.328 27.740 0.011 0.000 1.521 342 C HN 0.613 nan 8.230 nan 0.000 0.455 343 K N 0.939 121.347 120.400 0.012 0.000 2.235 343 K HA 0.828 5.147 4.320 -0.001 0.000 0.266 343 K C -0.997 175.634 176.600 0.053 0.000 0.980 343 K CA -0.343 55.959 56.287 0.026 0.000 0.849 343 K CB 0.968 33.473 32.500 0.008 0.000 1.098 343 K HN 0.689 nan 8.250 nan 0.000 0.445 344 I N 3.304 123.916 120.570 0.069 0.000 2.448 344 I HA 0.201 4.371 4.170 -0.001 0.000 0.281 344 I C -0.706 175.490 176.117 0.131 0.000 1.027 344 I CA -0.664 60.684 61.300 0.081 0.000 1.111 344 I CB 1.142 39.168 38.000 0.042 0.000 1.236 344 I HN 0.552 nan 8.210 nan 0.000 0.452 345 H N 6.305 125.408 119.070 0.055 0.000 2.489 345 H HA 0.192 4.748 4.556 -0.001 0.000 0.343 345 H C -0.073 175.337 175.328 0.136 0.000 1.086 345 H CA -0.560 55.538 56.048 0.083 0.000 1.198 345 H CB 1.036 30.847 29.762 0.082 0.000 1.490 345 H HN 0.749 nan 8.280 nan 0.000 0.504 346 H N 2.221 120.923 119.070 -0.612 0.000 2.506 346 H HA -0.187 4.369 4.556 -0.001 0.000 0.323 346 H C -1.287 173.905 175.328 -0.225 0.000 1.076 346 H CA 1.036 56.794 56.048 -0.484 0.000 1.108 346 H CB -1.249 28.092 29.762 -0.703 0.000 1.569 346 H HN 0.503 nan 8.280 nan 0.000 0.399 347 S N -0.707 114.855 115.700 -0.231 0.000 2.661 347 S HA 0.759 5.229 4.470 -0.001 0.000 0.285 347 S C -0.578 173.920 174.600 -0.170 0.000 1.138 347 S CA -0.330 57.748 58.200 -0.203 0.000 0.855 347 S CB 2.697 65.851 63.200 -0.078 0.000 1.136 347 S HN 0.212 nan 8.310 nan 0.000 0.484 348 V N 1.933 121.758 119.914 -0.149 0.000 2.409 348 V HA 0.477 4.596 4.120 -0.001 0.000 0.291 348 V C -0.827 175.219 176.094 -0.081 0.000 1.020 348 V CA -0.633 61.594 62.300 -0.122 0.000 0.848 348 V CB 1.550 33.284 31.823 -0.148 0.000 0.990 348 V HN 0.651 nan 8.190 nan 0.000 0.430 349 V N 4.593 124.467 119.914 -0.067 0.000 2.294 349 V HA 0.527 4.647 4.120 -0.001 0.000 0.272 349 V C 1.063 177.121 176.094 -0.059 0.000 1.027 349 V CA -0.312 61.958 62.300 -0.050 0.000 0.823 349 V CB 1.102 32.904 31.823 -0.034 0.000 1.030 349 V HN 0.969 nan 8.190 nan 0.000 0.457 350 G N 4.376 113.141 108.800 -0.059 0.000 2.664 350 G HA2 0.336 4.296 3.960 -0.001 0.000 0.242 350 G HA3 0.336 4.296 3.960 -0.001 0.000 0.242 350 G C 0.233 175.087 174.900 -0.077 0.000 1.225 350 G CA -0.633 44.424 45.100 -0.073 0.000 0.849 350 G HN 0.988 nan 8.290 nan 0.000 0.581 351 L N -1.185 119.979 121.223 -0.099 0.000 2.516 351 L HA 0.244 4.584 4.340 -0.001 0.000 0.288 351 L C 1.117 177.922 176.870 -0.107 0.000 1.246 351 L CA -0.221 54.560 54.840 -0.099 0.000 0.844 351 L CB 0.117 42.100 42.059 -0.126 0.000 1.106 351 L HN 0.862 nan 8.230 nan 0.000 0.509 352 R N -0.003 120.452 120.500 -0.075 0.000 4.023 352 R HA -0.165 4.174 4.340 -0.001 0.000 0.368 352 R C 0.366 176.656 176.300 -0.017 0.000 1.187 352 R CA 0.845 56.888 56.100 -0.094 0.000 1.089 352 R CB -2.196 27.815 30.300 -0.480 0.000 1.574 352 R HN 0.851 nan 8.270 nan 0.000 0.564 353 S N -0.079 115.610 115.700 -0.019 0.000 2.558 353 S HA 0.087 4.556 4.470 -0.001 0.000 0.287 353 S C 0.432 175.049 174.600 0.029 0.000 1.321 353 S CA 0.021 58.214 58.200 -0.011 0.000 1.048 353 S CB 0.774 63.965 63.200 -0.016 0.000 0.844 353 S HN 0.329 nan 8.310 nan 0.000 0.512 354 C N 4.864 124.174 119.300 0.017 0.000 2.344 354 C HA 0.487 4.946 4.460 -0.001 0.000 0.326 354 C C -0.349 174.651 174.990 0.016 0.000 1.201 354 C CA -0.948 58.087 59.018 0.029 0.000 1.410 354 C CB -0.467 27.295 27.740 0.037 0.000 2.070 354 C HN 0.627 nan 8.230 nan 0.000 0.445 355 I N 2.997 123.576 120.570 0.016 0.000 2.354 355 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 355 I C 0.527 176.653 176.117 0.014 0.000 0.989 355 I CA 0.217 61.525 61.300 0.015 0.000 1.188 355 I CB 1.396 39.404 38.000 0.015 0.000 1.342 355 I HN 0.514 nan 8.210 nan 0.000 0.457 356 S N 4.105 119.814 115.700 0.014 0.000 2.646 356 S HA 0.291 4.760 4.470 -0.001 0.000 0.276 356 S C -0.177 174.429 174.600 0.010 0.000 1.222 356 S CA -0.669 57.539 58.200 0.012 0.000 1.014 356 S CB 0.809 64.017 63.200 0.014 0.000 0.991 356 S HN 0.488 nan 8.310 nan 0.000 0.533 357 E N 1.017 121.222 120.200 0.007 0.000 2.708 357 E HA 0.265 4.615 4.350 -0.001 0.000 0.260 357 E C 1.242 177.844 176.600 0.003 0.000 0.937 357 E CA 1.281 57.683 56.400 0.004 0.000 0.953 357 E CB -0.518 29.183 29.700 0.003 0.000 0.915 357 E HN 0.929 nan 8.360 nan 0.000 0.487 358 G N 1.297 110.096 108.800 -0.001 0.000 2.184 358 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 358 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 358 G C 0.456 175.353 174.900 -0.005 0.000 0.975 358 G CA 0.023 45.120 45.100 -0.006 0.000 0.642 358 G HN 0.908 nan 8.290 nan 0.000 0.536 359 A N -0.174 122.649 122.820 0.005 0.000 2.407 359 A HA 0.712 5.031 4.320 -0.001 0.000 0.248 359 A C 0.312 177.903 177.584 0.012 0.000 1.082 359 A CA 0.161 52.208 52.037 0.016 0.000 0.785 359 A CB 0.398 19.413 19.000 0.026 0.000 1.020 359 A HN 0.816 nan 8.150 nan 0.000 0.489 360 I N 3.426 124.010 120.570 0.024 0.000 2.439 360 I HA 0.267 4.437 4.170 -0.001 0.000 0.285 360 I C -1.015 175.182 176.117 0.134 0.000 1.021 360 I CA -0.387 60.925 61.300 0.021 0.000 1.091 360 I CB 1.417 39.331 38.000 -0.143 0.000 1.242 360 I HN 0.380 nan 8.210 nan 0.000 0.439 361 I N 6.118 126.760 120.570 0.120 0.000 2.389 361 I HA 0.434 4.603 4.170 -0.001 0.000 0.288 361 I C -0.241 175.970 176.117 0.157 0.000 0.999 361 I CA -0.559 60.820 61.300 0.131 0.000 1.129 361 I CB 1.490 39.535 38.000 0.076 0.000 1.288 361 I HN 0.612 nan 8.210 nan 0.000 0.444 362 E N 4.996 125.304 120.200 0.180 0.000 2.292 362 E HA 0.323 4.673 4.350 -0.001 0.000 0.272 362 E C -1.013 175.683 176.600 0.161 0.000 0.881 362 E CA -0.721 55.809 56.400 0.218 0.000 0.754 362 E CB 1.851 31.735 29.700 0.307 0.000 1.201 362 E HN 0.437 nan 8.360 nan 0.000 0.425 363 D N 0.810 121.285 120.400 0.124 0.000 2.792 363 D HA -0.156 4.484 4.640 -0.001 0.000 0.231 363 D C -0.720 175.652 176.300 0.121 0.000 1.160 363 D CA 1.237 55.297 54.000 0.101 0.000 0.697 363 D CB -1.095 39.860 40.800 0.260 0.000 1.070 363 D HN 0.251 nan 8.370 nan 0.000 0.426 364 S N -0.460 115.267 115.700 0.044 0.000 2.607 364 S HA 0.688 5.158 4.470 -0.001 0.000 0.303 364 S C -0.357 174.247 174.600 0.008 0.000 1.086 364 S CA -0.914 57.343 58.200 0.095 0.000 0.995 364 S CB 2.648 65.893 63.200 0.075 0.000 1.084 364 S HN 0.227 nan 8.310 nan 0.000 0.507 365 L N 2.763 124.025 121.223 0.064 0.000 2.318 365 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 365 L C -1.505 175.385 176.870 0.032 0.000 1.008 365 L CA -0.288 54.557 54.840 0.009 0.000 0.846 365 L CB 0.230 42.309 42.059 0.033 0.000 1.220 365 L HN 0.551 nan 8.230 nan 0.000 0.423 366 L N 5.874 127.097 121.223 -0.000 0.000 2.257 366 L HA 0.266 4.606 4.340 -0.001 0.000 0.290 366 L C 1.018 177.882 176.870 -0.010 0.000 1.044 366 L CA -0.458 54.382 54.840 0.000 0.000 0.810 366 L CB 1.529 43.582 42.059 -0.010 0.000 1.193 366 L HN 0.760 nan 8.230 nan 0.000 0.425 367 M N 2.144 121.744 119.600 -0.001 0.000 2.296 367 M HA 0.046 4.526 4.480 -0.001 0.000 0.265 367 M C 1.188 177.460 176.300 -0.046 0.000 1.064 367 M CA 1.360 56.654 55.300 -0.010 0.000 1.109 367 M CB -0.204 32.395 32.600 -0.001 0.000 1.396 367 M HN 0.943 nan 8.290 nan 0.000 0.430 368 G N -0.913 107.854 108.800 -0.055 0.000 2.481 368 G HA2 0.128 4.088 3.960 -0.001 0.000 0.230 368 G HA3 0.128 4.088 3.960 -0.001 0.000 0.230 368 G C -0.684 174.143 174.900 -0.123 0.000 1.210 368 G CA -0.231 44.819 45.100 -0.084 0.000 0.936 368 G HN 1.034 nan 8.290 nan 0.000 0.583 369 A N -1.593 121.120 122.820 -0.179 0.000 2.594 369 A HA 0.747 5.067 4.320 -0.001 0.000 0.291 369 A C 0.092 177.511 177.584 -0.275 0.000 1.105 369 A CA 0.701 52.583 52.037 -0.258 0.000 0.694 369 A CB 1.257 20.043 19.000 -0.355 0.000 1.291 369 A HN 0.619 nan 8.150 nan 0.000 0.410 370 D N -0.664 119.573 120.400 -0.272 0.000 2.349 370 D HA 0.229 4.869 4.640 -0.001 0.000 0.215 370 D C -0.280 175.985 176.300 -0.058 0.000 1.016 370 D CA 1.721 55.652 54.000 -0.115 0.000 0.870 370 D CB 0.065 40.892 40.800 0.046 0.000 0.917 370 D HN 0.539 nan 8.370 nan 0.000 0.524 371 Y N -2.557 117.611 120.300 -0.220 0.000 2.779 371 Y HA 0.443 4.993 4.550 -0.001 0.000 0.340 371 Y C -1.919 173.816 175.900 -0.275 0.000 1.252 371 Y CA -1.738 56.217 58.100 -0.242 0.000 1.072 371 Y CB 0.302 38.714 38.460 -0.079 0.000 1.343 371 Y HN -0.282 nan 8.280 nan 0.000 0.450 372 Y N 1.036 121.484 120.300 0.246 0.000 2.341 372 Y HA 0.426 4.975 4.550 -0.001 0.000 0.337 372 Y C -0.131 175.926 175.900 0.262 0.000 1.014 372 Y CA -0.940 57.243 58.100 0.138 0.000 1.111 372 Y CB 1.805 40.315 38.460 0.084 0.000 1.194 372 Y HN 0.465 nan 8.280 nan 0.000 0.462 373 E N 2.521 122.925 120.200 0.340 0.000 2.257 373 E HA 0.101 4.451 4.350 -0.001 0.000 0.278 373 E C -0.066 176.641 176.600 0.179 0.000 1.049 373 E CA -0.444 56.121 56.400 0.275 0.000 0.876 373 E CB 0.758 30.576 29.700 0.197 0.000 1.035 373 E HN 0.645 nan 8.360 nan 0.000 0.419 374 T N 0.066 114.705 114.554 0.141 0.000 2.802 374 T HA -0.056 4.294 4.350 -0.001 0.000 0.305 374 T C 1.041 175.776 174.700 0.060 0.000 1.053 374 T CA -0.538 61.612 62.100 0.084 0.000 1.058 374 T CB 0.712 69.617 68.868 0.061 0.000 0.988 374 T HN 0.466 nan 8.240 nan 0.000 0.539 375 D N 0.983 121.404 120.400 0.036 0.000 2.218 375 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 375 D C 2.118 178.434 176.300 0.028 0.000 0.976 375 D CA 1.379 55.395 54.000 0.027 0.000 0.853 375 D CB -0.917 39.892 40.800 0.014 0.000 0.939 375 D HN 0.684 nan 8.370 nan 0.000 0.481 376 A N 1.298 124.135 122.820 0.028 0.000 1.858 376 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 376 A C 1.947 179.549 177.584 0.030 0.000 1.190 376 A CA 1.845 53.897 52.037 0.024 0.000 0.617 376 A CB -0.590 18.422 19.000 0.021 0.000 0.827 376 A HN 0.125 nan 8.150 nan 0.000 0.443 377 D N -0.739 119.686 120.400 0.042 0.000 2.144 377 D HA -0.125 4.515 4.640 -0.001 0.000 0.199 377 D C 2.039 178.370 176.300 0.051 0.000 0.984 377 D CA 0.962 54.992 54.000 0.051 0.000 0.834 377 D CB -0.312 40.534 40.800 0.077 0.000 0.955 377 D HN 0.400 nan 8.370 nan 0.000 0.465 378 R N 0.412 120.942 120.500 0.049 0.000 2.189 378 R HA -0.046 4.294 4.340 -0.001 0.000 0.223 378 R C 2.040 178.359 176.300 0.031 0.000 1.092 378 R CA 0.537 56.662 56.100 0.042 0.000 0.989 378 R CB 0.256 30.579 30.300 0.039 0.000 0.876 378 R HN -0.045 nan 8.270 nan 0.000 0.457 379 K N 0.497 120.913 120.400 0.028 0.000 2.007 379 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 379 K C 1.990 178.603 176.600 0.022 0.000 1.047 379 K CA 0.987 57.287 56.287 0.021 0.000 0.937 379 K CB -0.333 32.177 32.500 0.018 0.000 0.718 379 K HN 0.023 nan 8.250 nan 0.000 0.438 380 L N 1.436 122.673 121.223 0.023 0.000 2.013 380 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 380 L C 2.420 179.305 176.870 0.025 0.000 1.073 380 L CA 1.462 56.316 54.840 0.023 0.000 0.753 380 L CB -1.063 41.010 42.059 0.024 0.000 0.890 380 L HN 0.097 nan 8.230 nan 0.000 0.432 381 L N -1.014 120.227 121.223 0.030 0.000 2.013 381 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 381 L C 2.660 179.546 176.870 0.026 0.000 1.073 381 L CA 1.468 56.327 54.840 0.031 0.000 0.753 381 L CB -0.883 41.199 42.059 0.038 0.000 0.890 381 L HN 0.324 nan 8.230 nan 0.000 0.432 382 A N -0.277 122.557 122.820 0.023 0.000 1.969 382 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 382 A C 2.544 180.138 177.584 0.017 0.000 1.169 382 A CA 1.433 53.481 52.037 0.019 0.000 0.635 382 A CB -0.632 18.379 19.000 0.018 0.000 0.810 382 A HN 0.399 nan 8.150 nan 0.000 0.445 383 A N -0.012 122.818 122.820 0.017 0.000 1.908 383 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 383 A C 2.031 179.623 177.584 0.015 0.000 1.181 383 A CA 1.861 53.906 52.037 0.015 0.000 0.627 383 A CB -0.333 18.676 19.000 0.014 0.000 0.818 383 A HN 0.516 nan 8.150 nan 0.000 0.445 384 K N -1.874 118.536 120.400 0.017 0.000 2.374 384 K HA 0.266 4.586 4.320 -0.001 0.000 0.196 384 K C 0.875 177.485 176.600 0.017 0.000 1.023 384 K CA 0.446 56.743 56.287 0.017 0.000 1.103 384 K CB 0.218 32.729 32.500 0.018 0.000 0.848 384 K HN 0.660 nan 8.250 nan 0.000 0.528 385 G N 2.022 110.832 108.800 0.018 0.000 2.176 385 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.252 385 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.252 385 G C -0.029 174.883 174.900 0.020 0.000 1.024 385 G CA 0.254 45.365 45.100 0.018 0.000 0.755 385 G HN 0.267 nan 8.290 nan 0.000 0.507 386 S N -1.290 114.423 115.700 0.023 0.000 2.600 386 S HA 0.521 4.990 4.470 -0.001 0.000 0.265 386 S C 0.785 175.402 174.600 0.028 0.000 1.325 386 S CA -0.351 57.864 58.200 0.026 0.000 1.002 386 S CB 1.984 65.201 63.200 0.029 0.000 0.921 386 S HN 0.658 nan 8.310 nan 0.000 0.554 387 V N 3.923 123.854 119.914 0.029 0.000 2.461 387 V HA 0.287 4.407 4.120 -0.001 0.000 0.275 387 V C -2.111 174.002 176.094 0.032 0.000 1.047 387 V CA -1.502 60.815 62.300 0.029 0.000 0.955 387 V CB 0.545 32.385 31.823 0.028 0.000 0.988 387 V HN 0.675 nan 8.190 nan 0.000 0.471 388 P HA 0.411 nan 4.420 nan 0.000 0.279 388 P C -0.256 177.056 177.300 0.021 0.000 1.252 388 P CA -0.660 62.460 63.100 0.033 0.000 0.811 388 P CB 0.698 32.418 31.700 0.033 0.000 1.035 389 I N 1.054 121.631 120.570 0.012 0.000 2.618 389 I HA 0.388 4.557 4.170 -0.001 0.000 0.284 389 I C 1.225 177.330 176.117 -0.020 0.000 1.146 389 I CA 1.358 62.644 61.300 -0.025 0.000 1.425 389 I CB -0.575 37.369 38.000 -0.094 0.000 1.383 389 I HN 0.631 nan 8.210 nan 0.000 0.562 390 G N 6.344 115.132 108.800 -0.020 0.000 2.334 390 G HA2 0.032 3.992 3.960 -0.001 0.000 0.315 390 G HA3 0.032 3.992 3.960 -0.001 0.000 0.315 390 G C -1.225 173.677 174.900 0.002 0.000 1.284 390 G CA -1.079 44.016 45.100 -0.010 0.000 0.985 390 G HN 0.291 nan 8.290 nan 0.000 0.504 391 I N 2.219 122.794 120.570 0.008 0.000 2.315 391 I HA 0.468 4.637 4.170 -0.001 0.000 0.291 391 I C 1.600 177.728 176.117 0.018 0.000 1.006 391 I CA 0.159 61.468 61.300 0.015 0.000 1.265 391 I CB 0.148 38.159 38.000 0.019 0.000 1.387 391 I HN 0.904 nan 8.210 nan 0.000 0.475 392 G N 6.370 115.182 108.800 0.020 0.000 2.716 392 G HA2 0.129 4.089 3.960 -0.001 0.000 0.251 392 G HA3 0.129 4.089 3.960 -0.001 0.000 0.251 392 G C 0.051 174.963 174.900 0.020 0.000 1.224 392 G CA -0.612 44.499 45.100 0.020 0.000 0.891 392 G HN 0.604 nan 8.290 nan 0.000 0.561 393 K N 0.977 121.388 120.400 0.017 0.000 2.382 393 K HA 0.065 4.384 4.320 -0.001 0.000 0.275 393 K C 0.277 176.887 176.600 0.016 0.000 1.009 393 K CA -0.113 56.183 56.287 0.014 0.000 0.970 393 K CB 0.368 32.875 32.500 0.011 0.000 0.934 393 K HN 0.535 nan 8.250 nan 0.000 0.479 394 N N -0.526 118.181 118.700 0.012 0.000 2.708 394 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 394 N C -0.364 175.162 175.510 0.027 0.000 1.123 394 N CA 0.738 53.794 53.050 0.010 0.000 0.739 394 N CB -2.051 36.441 38.487 0.008 0.000 1.113 394 N HN 0.506 nan 8.380 nan 0.000 0.561 395 C N -0.137 119.186 119.300 0.039 0.000 2.563 395 C HA 0.298 4.757 4.460 -0.001 0.000 0.358 395 C C 1.215 176.279 174.990 0.124 0.000 1.336 395 C CA -0.359 58.698 59.018 0.067 0.000 2.454 395 C CB 0.526 28.298 27.740 0.052 0.000 2.448 395 C HN 0.400 nan 8.230 nan 0.000 0.670 396 H N 0.854 119.926 119.070 0.004 0.000 3.108 396 H HA 0.451 5.007 4.556 -0.001 0.000 0.329 396 H C -1.349 173.982 175.328 0.005 0.000 0.978 396 H CA -0.678 55.374 56.048 0.008 0.000 1.413 396 H CB 0.411 30.177 29.762 0.006 0.000 1.670 396 H HN 0.433 nan 8.280 nan 0.000 0.512 397 I N 5.198 125.853 120.570 0.141 0.000 2.362 397 I HA 0.298 4.468 4.170 -0.001 0.000 0.289 397 I C -0.262 175.851 176.117 -0.007 0.000 0.994 397 I CA -0.400 60.908 61.300 0.012 0.000 1.158 397 I CB 1.250 39.276 38.000 0.043 0.000 1.315 397 I HN 0.548 nan 8.210 nan 0.000 0.451 398 K N 5.735 126.076 120.400 -0.100 0.000 2.468 398 K HA 0.398 4.717 4.320 -0.001 0.000 0.252 398 K C -0.037 176.549 176.600 -0.023 0.000 0.932 398 K CA -0.840 55.417 56.287 -0.050 0.000 0.794 398 K CB 1.950 34.362 32.500 -0.148 0.000 1.241 398 K HN 0.520 nan 8.250 nan 0.000 0.428 399 R N 1.376 121.912 120.500 0.059 0.000 3.158 399 R HA -0.244 4.096 4.340 -0.001 0.000 0.244 399 R C -1.702 174.553 176.300 -0.075 0.000 0.900 399 R CA 0.994 57.114 56.100 0.034 0.000 0.618 399 R CB -1.463 28.817 30.300 -0.034 0.000 1.061 399 R HN 0.600 nan 8.270 nan 0.000 0.471 400 A N 1.722 124.563 122.820 0.036 0.000 2.556 400 A HA 0.783 5.102 4.320 -0.001 0.000 0.294 400 A C -0.643 177.007 177.584 0.110 0.000 1.091 400 A CA -0.815 51.227 52.037 0.009 0.000 0.704 400 A CB 1.416 20.405 19.000 -0.019 0.000 1.300 400 A HN 0.269 nan 8.150 nan 0.000 0.406 401 I N 1.803 122.426 120.570 0.088 0.000 2.406 401 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 401 I C -1.031 175.129 176.117 0.072 0.000 0.999 401 I CA -0.534 60.843 61.300 0.129 0.000 1.124 401 I CB 1.650 39.753 38.000 0.172 0.000 1.289 401 I HN 0.352 nan 8.210 nan 0.000 0.441 402 I N 5.029 125.634 120.570 0.058 0.000 2.388 402 I HA 0.251 4.421 4.170 -0.001 0.000 0.281 402 I C 0.202 176.331 176.117 0.019 0.000 1.046 402 I CA -0.380 60.939 61.300 0.031 0.000 1.187 402 I CB 0.470 38.481 38.000 0.019 0.000 1.351 402 I HN 0.515 nan 8.210 nan 0.000 0.472 403 D N 5.369 125.776 120.400 0.011 0.000 2.362 403 D HA 0.010 4.649 4.640 -0.001 0.000 0.238 403 D C 0.446 176.732 176.300 -0.024 0.000 1.212 403 D CA 0.032 54.027 54.000 -0.009 0.000 0.902 403 D CB 1.081 41.863 40.800 -0.031 0.000 1.180 403 D HN 0.158 nan 8.370 nan 0.000 0.445 404 K N 1.861 122.238 120.400 -0.038 0.000 2.586 404 K HA -0.125 4.194 4.320 -0.001 0.000 0.280 404 K C 0.430 176.990 176.600 -0.068 0.000 0.972 404 K CA 0.310 56.560 56.287 -0.061 0.000 1.040 404 K CB -0.123 32.342 32.500 -0.059 0.000 0.870 404 K HN 0.446 nan 8.250 nan 0.000 0.497 405 N N -1.703 116.926 118.700 -0.117 0.000 2.678 405 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 405 N C -0.309 175.160 175.510 -0.067 0.000 1.119 405 N CA 1.291 54.257 53.050 -0.139 0.000 0.718 405 N CB -1.729 36.676 38.487 -0.137 0.000 1.060 405 N HN 0.708 nan 8.380 nan 0.000 0.552 406 A N 0.482 123.276 122.820 -0.044 0.000 2.511 406 A HA 0.306 4.626 4.320 -0.001 0.000 0.242 406 A C 0.762 178.340 177.584 -0.010 0.000 1.069 406 A CA 0.033 52.062 52.037 -0.013 0.000 0.763 406 A CB 0.299 19.297 19.000 -0.003 0.000 1.001 406 A HN 0.292 nan 8.150 nan 0.000 0.498 407 R N 2.557 123.061 120.500 0.008 0.000 2.471 407 R HA 0.354 4.694 4.340 -0.001 0.000 0.292 407 R C -1.048 175.265 176.300 0.021 0.000 1.192 407 R CA 0.023 56.131 56.100 0.014 0.000 1.257 407 R CB 0.488 30.802 30.300 0.023 0.000 1.130 407 R HN 0.687 nan 8.270 nan 0.000 0.558 408 I N 1.565 122.145 120.570 0.017 0.000 2.342 408 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 408 I C 1.103 177.233 176.117 0.021 0.000 1.010 408 I CA -0.292 61.020 61.300 0.021 0.000 1.308 408 I CB 1.618 39.628 38.000 0.017 0.000 1.400 408 I HN 0.512 nan 8.210 nan 0.000 0.488 409 G N 4.031 112.845 108.800 0.024 0.000 2.547 409 G HA2 0.246 4.206 3.960 -0.001 0.000 0.291 409 G HA3 0.246 4.206 3.960 -0.001 0.000 0.291 409 G C -0.631 174.282 174.900 0.022 0.000 1.211 409 G CA -0.544 44.569 45.100 0.023 0.000 0.950 409 G HN 0.534 nan 8.290 nan 0.000 0.504 410 D N 0.305 120.718 120.400 0.021 0.000 2.478 410 D HA 0.034 4.674 4.640 -0.001 0.000 0.234 410 D C 0.816 177.129 176.300 0.022 0.000 1.154 410 D CA 0.451 54.463 54.000 0.020 0.000 0.874 410 D CB 0.336 41.147 40.800 0.017 0.000 1.198 410 D HN 0.397 nan 8.370 nan 0.000 0.455 411 N N -1.137 117.577 118.700 0.023 0.000 2.732 411 N HA -0.186 4.553 4.740 -0.001 0.000 0.250 411 N C -0.490 175.038 175.510 0.030 0.000 1.097 411 N CA 0.379 53.445 53.050 0.026 0.000 0.812 411 N CB -1.470 37.030 38.487 0.021 0.000 1.148 411 N HN 0.187 nan 8.380 nan 0.000 0.572 412 V N 1.138 121.069 119.914 0.029 0.000 2.740 412 V HA 0.052 4.171 4.120 -0.001 0.000 0.303 412 V C 0.806 176.918 176.094 0.029 0.000 1.054 412 V CA 0.389 62.702 62.300 0.022 0.000 1.106 412 V CB 1.182 33.014 31.823 0.016 0.000 0.957 412 V HN 0.020 nan 8.190 nan 0.000 0.486 413 K N 5.772 126.177 120.400 0.009 0.000 2.604 413 K HA 0.515 4.834 4.320 -0.001 0.000 0.247 413 K C -1.041 175.518 176.600 -0.068 0.000 0.956 413 K CA -0.197 56.091 56.287 0.002 0.000 0.896 413 K CB 1.963 34.476 32.500 0.022 0.000 1.131 413 K HN 0.497 nan 8.250 nan 0.000 0.440 414 I N 5.559 126.065 120.570 -0.108 0.000 2.412 414 I HA 0.202 4.371 4.170 -0.001 0.000 0.279 414 I C 1.176 177.170 176.117 -0.205 0.000 1.063 414 I CA -0.260 60.946 61.300 -0.157 0.000 1.193 414 I CB 0.430 38.345 38.000 -0.141 0.000 1.370 414 I HN 0.498 nan 8.210 nan 0.000 0.479 415 I N 1.736 122.188 120.570 -0.197 0.000 4.655 415 I HA 0.211 4.381 4.170 -0.001 0.000 0.333 415 I C 0.547 176.585 176.117 -0.131 0.000 1.312 415 I CA -0.024 61.149 61.300 -0.212 0.000 1.270 415 I CB -0.458 37.387 38.000 -0.258 0.000 1.318 415 I HN 0.732 nan 8.210 nan 0.000 0.456 416 N N 3.942 122.571 118.700 -0.118 0.000 2.537 416 N HA -0.239 4.500 4.740 -0.001 0.000 0.286 416 N C 1.038 176.514 175.510 -0.056 0.000 1.245 416 N CA 0.757 53.755 53.050 -0.087 0.000 0.704 416 N CB 0.232 38.667 38.487 -0.087 0.000 0.910 416 N HN 0.699 nan 8.380 nan 0.000 0.542 417 K N 1.032 121.407 120.400 -0.042 0.000 2.001 417 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 417 K C 0.537 177.128 176.600 -0.015 0.000 1.048 417 K CA 1.299 57.571 56.287 -0.024 0.000 0.932 417 K CB 0.021 32.512 32.500 -0.015 0.000 0.715 417 K HN 0.287 nan 8.250 nan 0.000 0.437 418 D N 1.644 122.036 120.400 -0.013 0.000 2.371 418 D HA -0.109 4.531 4.640 -0.001 0.000 0.234 418 D C -0.109 176.186 176.300 -0.007 0.000 1.049 418 D CA 0.364 54.360 54.000 -0.007 0.000 0.907 418 D CB -0.547 40.251 40.800 -0.004 0.000 0.891 418 D HN 0.433 nan 8.370 nan 0.000 0.531 419 N N 0.451 119.144 118.700 -0.013 0.000 2.710 419 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 419 N C -0.470 175.034 175.510 -0.009 0.000 1.059 419 N CA -0.441 52.601 53.050 -0.013 0.000 0.720 419 N CB -0.615 37.868 38.487 -0.005 0.000 0.983 419 N HN -0.066 nan 8.380 nan 0.000 0.544 420 V N 1.359 121.268 119.914 -0.009 0.000 2.720 420 V HA -0.124 3.995 4.120 -0.001 0.000 0.307 420 V C 1.445 177.538 176.094 -0.002 0.000 1.071 420 V CA 0.658 62.957 62.300 -0.002 0.000 1.199 420 V CB 1.535 33.361 31.823 0.005 0.000 0.900 420 V HN 0.363 nan 8.190 nan 0.000 0.494 421 Q N 2.574 122.376 119.800 0.003 0.000 2.141 421 Q HA 0.147 4.487 4.340 -0.001 0.000 0.194 421 Q C 0.432 176.443 176.000 0.018 0.000 0.975 421 Q CA 0.807 56.614 55.803 0.007 0.000 0.834 421 Q CB 0.205 28.948 28.738 0.009 0.000 0.916 421 Q HN 0.791 nan 8.270 nan 0.000 0.484 422 E N -0.364 119.848 120.200 0.019 0.000 2.195 422 E HA 0.694 5.044 4.350 -0.001 0.000 0.271 422 E C -1.437 175.167 176.600 0.006 0.000 0.923 422 E CA -0.419 55.999 56.400 0.030 0.000 0.790 422 E CB 1.999 31.718 29.700 0.032 0.000 1.155 422 E HN 0.280 nan 8.360 nan 0.000 0.402 423 A N 1.319 124.133 122.820 -0.011 0.000 2.583 423 A HA 0.734 5.053 4.320 -0.001 0.000 0.298 423 A C -1.659 175.731 177.584 -0.322 0.000 1.055 423 A CA -0.233 51.745 52.037 -0.098 0.000 0.714 423 A CB 1.099 20.083 19.000 -0.026 0.000 1.277 423 A HN 0.591 nan 8.150 nan 0.000 0.406 424 A N 1.849 124.357 122.820 -0.520 0.000 2.319 424 A HA 0.814 5.134 4.320 -0.001 0.000 0.310 424 A C -0.230 176.897 177.584 -0.762 0.000 1.152 424 A CA -0.644 50.697 52.037 -1.160 0.000 0.783 424 A CB 0.807 19.250 19.000 -0.928 0.000 1.184 424 A HN 0.707 nan 8.150 nan 0.000 0.474 425 R N 2.539 122.549 120.500 -0.818 0.000 2.648 425 R HA 0.143 4.483 4.340 -0.001 0.000 0.341 425 R C 0.153 176.225 176.300 -0.381 0.000 1.154 425 R CA -0.213 55.528 56.100 -0.598 0.000 1.228 425 R CB -0.156 29.551 30.300 -0.988 0.000 1.311 425 R HN 0.947 nan 8.270 nan 0.000 0.659 426 E N 0.563 120.698 120.200 -0.109 0.000 2.086 426 E HA -0.271 4.078 4.350 -0.001 0.000 0.205 426 E C 1.234 177.833 176.600 -0.002 0.000 1.027 426 E CA 2.718 59.188 56.400 0.117 0.000 0.830 426 E CB -0.023 29.827 29.700 0.251 0.000 0.751 426 E HN 0.417 nan 8.360 nan 0.000 0.456 427 T N 0.411 114.937 114.554 -0.047 0.000 2.685 427 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 427 T C 1.451 176.115 174.700 -0.061 0.000 1.034 427 T CA 1.771 63.844 62.100 -0.045 0.000 1.149 427 T CB -0.329 68.504 68.868 -0.058 0.000 0.860 427 T HN 0.029 nan 8.240 nan 0.000 0.449 428 D N 1.275 121.587 120.400 -0.148 0.000 2.317 428 D HA 0.178 4.818 4.640 -0.001 0.000 0.211 428 D C 1.686 177.968 176.300 -0.030 0.000 0.966 428 D CA 1.130 55.052 54.000 -0.129 0.000 0.876 428 D CB -0.149 40.467 40.800 -0.306 0.000 0.927 428 D HN 0.717 nan 8.370 nan 0.000 0.519 429 G N 0.513 109.289 108.800 -0.040 0.000 2.135 429 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.183 429 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.183 429 G C -0.102 174.921 174.900 0.205 0.000 1.004 429 G CA 0.244 45.396 45.100 0.086 0.000 0.677 429 G HN 0.411 nan 8.290 nan 0.000 0.512 430 Y N -2.628 117.740 120.300 0.113 0.000 2.725 430 Y HA 0.858 5.408 4.550 -0.001 0.000 0.333 430 Y C -1.252 174.795 175.900 0.245 0.000 1.242 430 Y CA -3.010 55.179 58.100 0.149 0.000 1.059 430 Y CB 0.767 39.267 38.460 0.068 0.000 1.306 430 Y HN 0.221 nan 8.280 nan 0.000 0.454 431 F N 0.674 120.814 119.950 0.317 0.000 2.664 431 F HA 0.790 5.317 4.527 -0.001 0.000 0.317 431 F C -1.153 174.776 175.800 0.213 0.000 1.108 431 F CA -1.419 56.701 58.000 0.199 0.000 0.957 431 F CB 2.363 41.426 39.000 0.105 0.000 1.365 431 F HN 0.480 nan 8.300 nan 0.000 0.475 432 I N 2.824 123.561 120.570 0.279 0.000 2.534 432 I HA 0.337 4.506 4.170 -0.001 0.000 0.286 432 I C -1.166 175.037 176.117 0.143 0.000 1.094 432 I CA -0.772 60.624 61.300 0.162 0.000 1.055 432 I CB 1.929 39.987 38.000 0.096 0.000 1.225 432 I HN 0.206 nan 8.210 nan 0.000 0.435 433 K N 4.144 124.609 120.400 0.108 0.000 2.545 433 K HA 0.415 4.735 4.320 -0.001 0.000 0.252 433 K C -0.234 176.383 176.600 0.028 0.000 0.948 433 K CA -0.279 56.062 56.287 0.089 0.000 0.827 433 K CB 1.781 34.352 32.500 0.118 0.000 1.128 433 K HN 0.674 nan 8.250 nan 0.000 0.429 434 S N 2.166 117.879 115.700 0.022 0.000 3.749 434 S HA -0.196 4.274 4.470 -0.001 0.000 0.348 434 S C 0.817 175.396 174.600 -0.035 0.000 1.045 434 S CA 1.238 59.438 58.200 0.001 0.000 1.051 434 S CB -1.704 61.502 63.200 0.009 0.000 0.898 434 S HN 1.161 nan 8.310 nan 0.000 0.472 435 G N -0.345 108.436 108.800 -0.031 0.000 2.212 435 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.266 435 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.266 435 G C 0.065 174.901 174.900 -0.105 0.000 0.978 435 G CA 0.373 45.440 45.100 -0.055 0.000 0.632 435 G HN 0.800 nan 8.290 nan 0.000 0.537 436 I N 1.454 121.945 120.570 -0.133 0.000 2.325 436 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 436 I C 0.529 176.595 176.117 -0.084 0.000 1.019 436 I CA -0.906 60.271 61.300 -0.205 0.000 1.302 436 I CB 1.672 39.478 38.000 -0.323 0.000 1.401 436 I HN -0.124 nan 8.210 nan 0.000 0.485 437 V N 5.698 125.558 119.914 -0.090 0.000 2.432 437 V HA 0.243 4.362 4.120 -0.001 0.000 0.275 437 V C 0.236 176.334 176.094 0.006 0.000 1.043 437 V CA -0.201 62.072 62.300 -0.045 0.000 0.925 437 V CB 1.230 32.968 31.823 -0.140 0.000 0.985 437 V HN 0.740 nan 8.190 nan 0.000 0.466 438 T N 4.549 119.159 114.554 0.094 0.000 2.809 438 T HA 0.366 4.715 4.350 -0.001 0.000 0.296 438 T C -0.203 174.577 174.700 0.133 0.000 1.015 438 T CA -0.394 61.762 62.100 0.094 0.000 0.954 438 T CB 1.282 70.198 68.868 0.080 0.000 0.950 438 T HN 0.301 nan 8.240 nan 0.000 0.450 439 V N 5.634 125.600 119.914 0.085 0.000 2.415 439 V HA 0.184 4.303 4.120 -0.001 0.000 0.267 439 V C 0.941 177.073 176.094 0.064 0.000 1.042 439 V CA -0.584 61.776 62.300 0.100 0.000 1.000 439 V CB -0.430 31.427 31.823 0.057 0.000 1.015 439 V HN 0.799 nan 8.190 nan 0.000 0.478 440 I N 4.275 124.891 120.570 0.077 0.000 3.003 440 I HA -0.021 4.149 4.170 -0.001 0.000 0.294 440 I C 1.028 177.144 176.117 -0.002 0.000 1.237 440 I CA 0.279 61.583 61.300 0.008 0.000 1.417 440 I CB 0.208 38.221 38.000 0.022 0.000 1.340 440 I HN 0.624 nan 8.210 nan 0.000 0.594 441 K N 5.534 125.915 120.400 -0.033 0.000 2.448 441 K HA -0.066 4.253 4.320 -0.001 0.000 0.278 441 K C 0.130 176.729 176.600 -0.001 0.000 1.009 441 K CA 0.050 56.324 56.287 -0.022 0.000 0.995 441 K CB 0.370 32.848 32.500 -0.036 0.000 0.917 441 K HN 0.706 nan 8.250 nan 0.000 0.481 442 D N 0.215 120.617 120.400 0.003 0.000 3.079 442 D HA -0.197 4.442 4.640 -0.001 0.000 0.214 442 D C -0.386 175.930 176.300 0.027 0.000 1.145 442 D CA 1.296 55.308 54.000 0.019 0.000 0.958 442 D CB -1.182 39.637 40.800 0.033 0.000 1.117 442 D HN 0.726 nan 8.370 nan 0.000 0.416 443 A N 0.297 123.134 122.820 0.028 0.000 2.445 443 A HA 0.406 4.726 4.320 -0.001 0.000 0.242 443 A C 0.229 177.839 177.584 0.043 0.000 1.075 443 A CA -0.059 52.004 52.037 0.043 0.000 0.777 443 A CB 0.579 19.615 19.000 0.061 0.000 1.013 443 A HN 0.242 nan 8.150 nan 0.000 0.493 444 L N 4.006 125.258 121.223 0.048 0.000 2.294 444 L HA 0.495 4.835 4.340 -0.001 0.000 0.283 444 L C -1.040 175.863 176.870 0.054 0.000 1.015 444 L CA -0.232 54.635 54.840 0.045 0.000 0.831 444 L CB 0.937 43.020 42.059 0.040 0.000 1.217 444 L HN 0.508 nan 8.230 nan 0.000 0.420 445 I N 7.382 127.983 120.570 0.052 0.000 2.337 445 I HA 0.370 4.540 4.170 -0.001 0.000 0.285 445 I C -2.038 174.105 176.117 0.043 0.000 1.041 445 I CA -2.229 59.106 61.300 0.058 0.000 1.199 445 I CB 0.821 38.852 38.000 0.053 0.000 1.370 445 I HN 0.427 nan 8.210 nan 0.000 0.470 446 P HA 0.001 nan 4.420 nan 0.000 0.269 446 P C 0.073 177.391 177.300 0.030 0.000 1.205 446 P CA 0.296 63.416 63.100 0.035 0.000 0.780 446 P CB 0.452 32.173 31.700 0.035 0.000 0.858 447 S N 0.992 116.707 115.700 0.026 0.000 2.568 447 S HA 0.305 4.775 4.470 -0.001 0.000 0.282 447 S C 1.672 176.286 174.600 0.023 0.000 1.338 447 S CA 0.799 59.013 58.200 0.023 0.000 1.045 447 S CB -0.377 62.835 63.200 0.021 0.000 0.873 447 S HN 0.935 nan 8.310 nan 0.000 0.516 448 G N 1.270 110.083 108.800 0.021 0.000 2.257 448 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.267 448 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.267 448 G C 0.253 175.165 174.900 0.020 0.000 0.984 448 G CA 0.022 45.135 45.100 0.020 0.000 0.626 448 G HN 0.605 nan 8.290 nan 0.000 0.540 449 I N 1.434 122.018 120.570 0.022 0.000 2.752 449 I HA 0.167 4.337 4.170 -0.001 0.000 0.289 449 I C 1.029 177.152 176.117 0.009 0.000 1.197 449 I CA 0.349 61.663 61.300 0.023 0.000 1.432 449 I CB 0.214 38.235 38.000 0.035 0.000 1.359 449 I HN 0.101 nan 8.210 nan 0.000 0.571 450 I N 7.565 128.137 120.570 0.005 0.000 2.406 450 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 450 I C 0.223 176.318 176.117 -0.036 0.000 0.999 450 I CA -0.410 60.882 61.300 -0.015 0.000 1.124 450 I CB 1.637 39.634 38.000 -0.004 0.000 1.289 450 I HN 0.389 nan 8.210 nan 0.000 0.441 451 I N 0.000 120.515 120.570 -0.092 0.000 2.984 451 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 451 I CA 0.000 61.201 61.300 -0.166 0.000 1.566 451 I CB 0.000 37.776 38.000 -0.373 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494