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 1ll4_1_D DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 36 G C 0.000 174.799 174.900 -0.168 0.000 0.946 36 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 37 G N -1.246 107.457 108.800 -0.161 0.000 2.510 37 G HA2 0.607 4.567 3.960 0.000 0.000 0.280 37 G HA3 0.607 4.567 3.960 0.000 0.000 0.280 37 G C -0.435 174.308 174.900 -0.261 0.000 1.386 37 G CA -0.874 44.057 45.100 -0.281 0.000 1.047 37 G HN 0.480 nan 8.290 nan 0.000 0.527 38 F N -0.471 119.485 119.950 0.009 0.000 2.380 38 F HA 0.466 4.993 4.527 0.000 0.000 0.325 38 F C 1.285 177.095 175.800 0.016 0.000 1.136 38 F CA -0.310 57.694 58.000 0.007 0.000 1.171 38 F CB 1.049 40.063 39.000 0.022 0.000 1.230 38 F HN 0.047 nan 8.300 nan 0.000 0.554 39 R N 0.333 120.956 120.500 0.205 0.000 2.536 39 R HA 0.490 4.830 4.340 0.000 0.000 0.279 39 R C -0.756 175.676 176.300 0.221 0.000 1.001 39 R CA -0.686 55.495 56.100 0.135 0.000 1.027 39 R CB 1.669 31.897 30.300 -0.119 0.000 1.096 39 R HN 0.559 nan 8.270 nan 0.000 0.502 40 S N 1.827 117.724 115.700 0.328 0.000 2.524 40 S HA 0.292 4.762 4.470 0.000 0.000 0.227 40 S C -1.105 173.909 174.600 0.690 0.000 1.304 40 S CA -0.654 57.881 58.200 0.559 0.000 1.185 40 S CB 0.680 64.129 63.200 0.416 0.000 1.104 40 S HN 0.270 nan 8.310 nan 0.000 0.475 41 V N 4.919 125.212 119.914 0.630 0.000 2.398 41 V HA 0.683 4.803 4.120 0.000 0.000 0.286 41 V C 0.054 176.459 176.094 0.517 0.000 1.026 41 V CA -0.591 62.004 62.300 0.492 0.000 0.868 41 V CB 1.491 33.541 31.823 0.378 0.000 0.982 41 V HN 0.607 nan 8.190 nan 0.000 0.443 42 V N 5.230 125.222 119.914 0.130 0.000 3.001 42 V HA 0.605 4.725 4.120 0.000 0.000 0.314 42 V C -1.462 174.575 176.094 -0.094 0.000 1.099 42 V CA -0.623 61.707 62.300 0.050 0.000 0.989 42 V CB 2.517 34.001 31.823 -0.566 0.000 1.040 42 V HN 0.749 nan 8.190 nan 0.000 0.434 43 Y N 3.905 124.193 120.300 -0.021 0.000 2.342 43 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 43 Y C -0.374 175.349 175.900 -0.295 0.000 1.067 43 Y CA -0.252 57.762 58.100 -0.144 0.000 1.128 43 Y CB 1.626 39.958 38.460 -0.213 0.000 1.200 43 Y HN 0.587 nan 8.280 nan 0.000 0.464 44 F N 3.510 123.315 119.950 -0.242 0.000 2.444 44 F HA 0.641 5.168 4.527 0.000 0.000 0.342 44 F C -1.229 174.243 175.800 -0.547 0.000 1.121 44 F CA -0.999 56.822 58.000 -0.298 0.000 0.997 44 F CB 0.859 39.789 39.000 -0.115 0.000 1.130 44 F HN 0.190 nan 8.300 nan 0.000 0.454 45 V N 7.866 127.070 119.914 -1.184 0.000 2.347 45 V HA 0.140 4.260 4.120 0.000 0.000 0.280 45 V C 0.986 176.381 176.094 -1.166 0.000 1.021 45 V CA -0.474 61.011 62.300 -1.358 0.000 0.847 45 V CB 1.070 31.804 31.823 -1.816 0.000 0.990 45 V HN 0.960 nan 8.190 nan 0.000 0.444 46 N N 4.730 122.975 118.700 -0.759 0.000 2.247 46 N HA -0.280 4.461 4.740 0.000 0.000 0.187 46 N C 1.468 177.011 175.510 0.054 0.000 0.885 46 N CA 3.017 55.929 53.050 -0.230 0.000 0.910 46 N CB -0.284 38.255 38.487 0.087 0.000 1.055 46 N HN 0.931 nan 8.380 nan 0.000 0.813 47 W N -0.158 121.129 121.300 -0.022 0.000 3.077 47 W HA 0.507 5.167 4.660 0.000 0.000 0.245 47 W C 1.929 178.438 176.519 -0.017 0.000 1.316 47 W CA 0.352 57.785 57.345 0.146 0.000 1.537 47 W CB -0.577 28.954 29.460 0.119 0.000 1.131 47 W HN 0.101 nan 8.180 nan 0.000 0.695 48 A N 2.182 124.760 122.820 -0.403 0.000 2.066 48 A HA -0.085 4.235 4.320 0.000 0.000 0.218 48 A C 1.931 179.398 177.584 -0.196 0.000 1.157 48 A CA 1.387 53.169 52.037 -0.425 0.000 0.670 48 A CB -1.029 17.547 19.000 -0.705 0.000 0.804 48 A HN 0.699 nan 8.150 nan 0.000 0.453 49 I N -4.369 116.098 120.570 -0.172 0.000 3.176 49 I HA -0.047 4.123 4.170 0.000 0.000 0.275 49 I C 1.576 177.564 176.117 -0.215 0.000 1.298 49 I CA 0.746 61.957 61.300 -0.148 0.000 1.445 49 I CB -0.299 37.605 38.000 -0.160 0.000 1.075 49 I HN 0.241 nan 8.210 nan 0.000 0.482 50 Y N 1.767 122.124 120.300 0.096 0.000 3.098 50 Y HA 0.427 4.977 4.550 0.000 0.000 0.204 50 Y C 2.613 178.538 175.900 0.042 0.000 0.896 50 Y CA 0.961 59.122 58.100 0.102 0.000 1.051 50 Y CB -1.301 37.230 38.460 0.119 0.000 1.077 50 Y HN -0.111 nan 8.280 nan 0.000 0.463 51 G N -0.066 108.853 108.800 0.197 0.000 2.450 51 G HA2 -0.208 3.753 3.960 0.000 0.000 0.220 51 G HA3 -0.208 3.753 3.960 0.000 0.000 0.220 51 G C 1.540 176.407 174.900 -0.055 0.000 1.130 51 G CA 0.805 45.975 45.100 0.117 0.000 0.760 51 G HN 0.294 nan 8.290 nan 0.000 0.557 52 R N -0.298 119.959 120.500 -0.404 0.000 2.189 52 R HA 0.160 4.500 4.340 0.000 0.000 0.218 52 R C 1.977 178.283 176.300 0.008 0.000 1.074 52 R CA 0.519 56.409 56.100 -0.350 0.000 0.991 52 R CB -0.105 29.873 30.300 -0.535 0.000 0.883 52 R HN 0.379 nan 8.270 nan 0.000 0.457 53 G N 1.113 109.938 108.800 0.041 0.000 2.179 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 53 G C -0.394 174.582 174.900 0.128 0.000 1.010 53 G CA 0.614 45.774 45.100 0.101 0.000 0.736 53 G HN 0.510 nan 8.290 nan 0.000 0.513 54 H N 0.607 119.655 119.070 -0.037 0.000 2.552 54 H HA 0.646 5.202 4.556 0.000 0.000 0.311 54 H C 0.393 175.791 175.328 0.117 0.000 1.071 54 H CA -0.474 55.569 56.048 -0.009 0.000 1.307 54 H CB 0.440 30.118 29.762 -0.141 0.000 1.416 54 H HN 0.375 nan 8.280 nan 0.000 0.464 55 N N 4.866 123.538 118.700 -0.047 0.000 2.432 55 N HA 0.241 4.981 4.740 0.000 0.000 0.292 55 N C -2.022 173.307 175.510 -0.301 0.000 1.193 55 N CA -1.717 51.301 53.050 -0.053 0.000 0.878 55 N CB 1.670 40.089 38.487 -0.113 0.000 1.252 55 N HN 0.377 nan 8.380 nan 0.000 0.520 56 P HA -0.131 nan 4.420 nan 0.000 0.219 56 P C 0.566 177.607 177.300 -0.431 0.000 1.146 56 P CA 1.272 63.918 63.100 -0.757 0.000 0.808 56 P CB 0.280 31.442 31.700 -0.895 0.000 0.779 57 Q N 0.130 119.692 119.800 -0.397 0.000 2.181 57 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 57 Q C 0.745 176.652 176.000 -0.154 0.000 0.980 57 Q CA 1.333 56.974 55.803 -0.270 0.000 0.862 57 Q CB -0.901 27.678 28.738 -0.266 0.000 0.905 57 Q HN 0.481 nan 8.270 nan 0.000 0.429 58 D N -0.347 119.979 120.400 -0.124 0.000 3.071 58 D HA 0.124 4.765 4.640 0.000 0.000 0.259 58 D C -0.681 175.672 176.300 0.089 0.000 1.331 58 D CA -0.193 53.806 54.000 -0.002 0.000 0.861 58 D CB 0.223 41.060 40.800 0.062 0.000 1.059 58 D HN 0.038 nan 8.370 nan 0.000 0.486 59 L N 1.210 122.461 121.223 0.048 0.000 2.322 59 L HA 0.245 4.585 4.340 0.000 0.000 0.281 59 L C 0.204 177.158 176.870 0.141 0.000 1.014 59 L CA -1.101 53.830 54.840 0.151 0.000 0.815 59 L CB 1.939 44.034 42.059 0.059 0.000 1.247 59 L HN -0.087 nan 8.230 nan 0.000 0.421 60 K N 3.539 124.055 120.400 0.194 0.000 2.121 60 K HA 0.322 4.642 4.320 0.000 0.000 0.235 60 K C 1.019 177.696 176.600 0.127 0.000 1.200 60 K CA 0.535 56.873 56.287 0.085 0.000 1.115 60 K CB 0.064 32.569 32.500 0.009 0.000 1.474 60 K HN 0.647 nan 8.250 nan 0.000 0.295 61 A N 2.906 125.803 122.820 0.128 0.000 2.024 61 A HA -0.197 4.123 4.320 0.000 0.000 0.220 61 A C 1.607 179.239 177.584 0.081 0.000 1.164 61 A CA 1.875 54.005 52.037 0.154 0.000 0.643 61 A CB -0.522 18.505 19.000 0.046 0.000 0.806 61 A HN 0.891 nan 8.150 nan 0.000 0.451 62 D N -0.710 119.688 120.400 -0.004 0.000 2.348 62 D HA -0.188 4.452 4.640 0.000 0.000 0.216 62 D C 1.630 177.866 176.300 -0.106 0.000 0.970 62 D CA 1.171 55.145 54.000 -0.043 0.000 0.889 62 D CB -0.414 40.356 40.800 -0.049 0.000 0.912 62 D HN 0.674 nan 8.370 nan 0.000 0.524 63 Q N -1.060 118.606 119.800 -0.222 0.000 2.424 63 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 63 Q C -0.359 175.286 176.000 -0.592 0.000 0.933 63 Q CA 0.181 55.695 55.803 -0.483 0.000 0.929 63 Q CB 0.216 28.523 28.738 -0.719 0.000 1.037 63 Q HN 0.164 nan 8.270 nan 0.000 0.511 64 F N -1.925 118.020 119.950 -0.008 0.000 2.631 64 F HA 0.280 4.807 4.527 0.000 0.000 0.328 64 F C 1.148 176.940 175.800 -0.014 0.000 1.067 64 F CA -0.574 57.445 58.000 0.031 0.000 0.969 64 F CB 1.780 40.813 39.000 0.056 0.000 1.332 64 F HN -0.145 nan 8.300 nan 0.000 0.490 65 T N -4.167 110.500 114.554 0.188 0.000 2.955 65 T HA 0.253 4.603 4.350 0.000 0.000 0.251 65 T C -0.184 174.293 174.700 -0.372 0.000 1.002 65 T CA 0.220 62.227 62.100 -0.155 0.000 0.970 65 T CB -0.024 68.688 68.868 -0.259 0.000 1.091 65 T HN 0.476 nan 8.240 nan 0.000 0.495 66 H N 1.008 120.216 119.070 0.230 0.000 3.018 66 H HA 0.446 5.002 4.556 0.000 0.000 0.334 66 H C -1.142 174.228 175.328 0.070 0.000 0.983 66 H CA -0.968 55.190 56.048 0.184 0.000 1.363 66 H CB 1.498 31.428 29.762 0.280 0.000 1.668 66 H HN 0.171 nan 8.280 nan 0.000 0.513 67 I N 4.105 124.744 120.570 0.115 0.000 2.359 67 I HA 0.196 4.367 4.170 0.000 0.000 0.294 67 I C -0.005 176.130 176.117 0.030 0.000 0.987 67 I CA -0.748 60.543 61.300 -0.014 0.000 1.225 67 I CB 1.372 39.350 38.000 -0.036 0.000 1.366 67 I HN 0.295 nan 8.210 nan 0.000 0.466 68 L N 7.109 128.262 121.223 -0.118 0.000 2.325 68 L HA 0.350 4.690 4.340 0.000 0.000 0.281 68 L C -0.684 176.188 176.870 0.002 0.000 1.004 68 L CA -0.512 54.236 54.840 -0.154 0.000 0.823 68 L CB 1.346 43.035 42.059 -0.617 0.000 1.236 68 L HN 0.341 nan 8.230 nan 0.000 0.415 69 Y N 3.518 123.812 120.300 -0.010 0.000 2.367 69 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 69 Y C 0.001 175.889 175.900 -0.020 0.000 0.979 69 Y CA -0.543 57.588 58.100 0.052 0.000 1.161 69 Y CB 1.050 39.620 38.460 0.183 0.000 1.155 69 Y HN 0.663 nan 8.280 nan 0.000 0.503 70 A N 6.154 128.758 122.820 -0.361 0.000 2.350 70 A HA 0.788 5.108 4.320 0.000 0.000 0.324 70 A C -1.817 175.498 177.584 -0.448 0.000 1.118 70 A CA -0.423 51.236 52.037 -0.632 0.000 0.783 70 A CB 0.627 18.862 19.000 -1.275 0.000 1.236 70 A HN 0.634 nan 8.150 nan 0.000 0.457 71 F N 0.160 120.236 119.950 0.211 0.000 2.620 71 F HA 0.743 5.270 4.527 0.000 0.000 0.320 71 F C 0.494 176.448 175.800 0.257 0.000 1.069 71 F CA -0.433 57.738 58.000 0.286 0.000 0.953 71 F CB 2.345 41.556 39.000 0.353 0.000 1.322 71 F HN 0.747 nan 8.300 nan 0.000 0.479 72 A N 1.860 124.948 122.820 0.447 0.000 2.337 72 A HA 0.648 4.968 4.320 0.000 0.000 0.329 72 A C -0.787 176.769 177.584 -0.047 0.000 1.146 72 A CA -0.560 51.552 52.037 0.125 0.000 0.800 72 A CB 1.013 20.034 19.000 0.035 0.000 1.220 72 A HN 0.656 nan 8.150 nan 0.000 0.472 73 N N -0.157 118.215 118.700 -0.547 0.000 2.502 73 N HA 0.730 5.470 4.740 0.000 0.000 0.280 73 N C -1.142 173.859 175.510 -0.850 0.000 1.223 73 N CA -0.395 52.087 53.050 -0.946 0.000 0.966 73 N CB 0.984 38.523 38.487 -1.580 0.000 1.203 73 N HN 0.444 nan 8.380 nan 0.000 0.565 74 I N 0.125 120.335 120.570 -0.600 0.000 2.689 74 I HA 0.485 4.655 4.170 0.000 0.000 0.299 74 I C 0.415 176.510 176.117 -0.037 0.000 1.059 74 I CA -0.588 60.539 61.300 -0.289 0.000 1.055 74 I CB 1.737 39.526 38.000 -0.351 0.000 1.243 74 I HN 0.292 nan 8.210 nan 0.000 0.425 75 R N 3.822 124.368 120.500 0.076 0.000 2.720 75 R HA 0.445 4.785 4.340 0.000 0.000 0.272 75 R C -1.822 174.454 176.300 -0.039 0.000 0.991 75 R CA -1.572 54.546 56.100 0.030 0.000 1.010 75 R CB 0.642 30.921 30.300 -0.036 0.000 1.141 75 R HN 0.275 nan 8.270 nan 0.000 0.494 76 P HA -0.231 nan 4.420 nan 0.000 0.217 76 P C 1.001 178.279 177.300 -0.036 0.000 1.148 76 P CA 1.598 64.664 63.100 -0.056 0.000 0.834 76 P CB 0.161 31.829 31.700 -0.054 0.000 0.783 77 S N -2.149 113.533 115.700 -0.030 0.000 2.419 77 S HA -0.011 4.459 4.470 0.000 0.000 0.233 77 S C 1.856 176.462 174.600 0.011 0.000 1.016 77 S CA 1.243 59.434 58.200 -0.016 0.000 0.974 77 S CB -1.280 61.904 63.200 -0.026 0.000 0.786 77 S HN 0.332 nan 8.310 nan 0.000 0.492 78 G N 0.618 109.433 108.800 0.024 0.000 2.211 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.201 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.201 78 G C -0.198 174.731 174.900 0.048 0.000 0.997 78 G CA 0.011 45.169 45.100 0.097 0.000 0.652 78 G HN 0.593 nan 8.290 nan 0.000 0.500 79 E N 1.151 121.350 120.200 -0.002 0.000 2.299 79 E HA 0.400 4.750 4.350 0.000 0.000 0.272 79 E C 0.226 176.809 176.600 -0.029 0.000 1.043 79 E CA -0.235 56.148 56.400 -0.029 0.000 0.895 79 E CB 0.749 30.437 29.700 -0.019 0.000 1.011 79 E HN 0.132 nan 8.360 nan 0.000 0.432 80 V N 6.343 126.157 119.914 -0.167 0.000 2.546 80 V HA 0.273 4.393 4.120 0.000 0.000 0.284 80 V C -0.438 175.639 176.094 -0.028 0.000 1.050 80 V CA -0.163 61.987 62.300 -0.249 0.000 0.981 80 V CB 0.319 31.821 31.823 -0.535 0.000 0.990 80 V HN 0.600 nan 8.190 nan 0.000 0.474 81 Y N 2.359 122.566 120.300 -0.156 0.000 2.597 81 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 81 Y C -1.062 174.820 175.900 -0.030 0.000 1.097 81 Y CA -1.663 56.387 58.100 -0.084 0.000 1.037 81 Y CB 1.228 39.636 38.460 -0.087 0.000 1.305 81 Y HN 0.374 nan 8.280 nan 0.000 0.463 82 L N 2.953 124.260 121.223 0.140 0.000 2.361 82 L HA 0.185 4.525 4.340 0.000 0.000 0.278 82 L C 0.889 177.845 176.870 0.144 0.000 1.113 82 L CA -0.154 54.765 54.840 0.132 0.000 0.849 82 L CB 1.183 43.359 42.059 0.195 0.000 1.155 82 L HN 0.941 nan 8.230 nan 0.000 0.452 83 S N 1.021 116.787 115.700 0.110 0.000 2.442 83 S HA -0.129 4.342 4.470 0.000 0.000 0.236 83 S C 0.549 175.304 174.600 0.259 0.000 1.007 83 S CA 1.146 59.446 58.200 0.166 0.000 0.965 83 S CB -0.191 63.191 63.200 0.304 0.000 0.773 83 S HN 0.731 nan 8.310 nan 0.000 0.504 84 D N 0.053 120.631 120.400 0.296 0.000 2.584 84 D HA 0.089 4.729 4.640 0.000 0.000 0.238 84 D C 0.891 177.393 176.300 0.338 0.000 1.302 84 D CA 0.055 54.258 54.000 0.339 0.000 0.884 84 D CB 0.262 41.308 40.800 0.410 0.000 1.456 84 D HN 0.109 nan 8.370 nan 0.000 0.528 85 T N -0.696 114.038 114.554 0.299 0.000 2.897 85 T HA -0.152 4.198 4.350 0.000 0.000 0.271 85 T C 1.787 176.667 174.700 0.300 0.000 1.084 85 T CA 0.539 62.797 62.100 0.264 0.000 1.123 85 T CB -0.382 68.626 68.868 0.233 0.000 0.865 85 T HN 0.572 nan 8.240 nan 0.000 0.496 86 W N 2.037 123.447 121.300 0.183 0.000 2.352 86 W HA -0.119 4.541 4.660 0.000 0.000 0.322 86 W C 2.582 179.193 176.519 0.154 0.000 1.208 86 W CA 1.368 58.818 57.345 0.174 0.000 1.286 86 W CB -0.677 28.914 29.460 0.219 0.000 1.167 86 W HN 0.407 nan 8.180 nan 0.000 0.469 87 A N 1.157 124.103 122.820 0.211 0.000 1.873 87 A HA -0.295 4.025 4.320 0.000 0.000 0.218 87 A C 1.618 179.252 177.584 0.083 0.000 1.193 87 A CA 2.495 54.566 52.037 0.057 0.000 0.629 87 A CB -1.316 17.837 19.000 0.255 0.000 0.826 87 A HN 0.379 nan 8.150 nan 0.000 0.447 88 D N -0.813 119.712 120.400 0.208 0.000 2.087 88 D HA -0.110 4.530 4.640 0.000 0.000 0.192 88 D C 1.988 178.273 176.300 -0.025 0.000 0.993 88 D CA 2.551 56.655 54.000 0.173 0.000 0.828 88 D CB -0.514 40.431 40.800 0.242 0.000 0.968 88 D HN 0.634 nan 8.370 nan 0.000 0.448 89 T N -3.932 110.607 114.554 -0.024 0.000 2.969 89 T HA 0.139 4.489 4.350 0.000 0.000 0.258 89 T C 0.788 175.447 174.700 -0.068 0.000 0.962 89 T CA -0.285 61.756 62.100 -0.100 0.000 0.903 89 T CB 0.554 69.392 68.868 -0.051 0.000 1.177 89 T HN -0.165 nan 8.240 nan 0.000 0.511 90 D N 1.045 121.396 120.400 -0.082 0.000 2.470 90 D HA 0.174 4.814 4.640 0.000 0.000 0.238 90 D C 0.693 176.809 176.300 -0.307 0.000 1.054 90 D CA 0.112 54.093 54.000 -0.032 0.000 0.896 90 D CB 0.135 41.052 40.800 0.195 0.000 1.118 90 D HN 0.388 nan 8.370 nan 0.000 0.497 91 K N 1.246 121.105 120.400 -0.902 0.000 2.524 91 K HA -0.075 4.245 4.320 0.000 0.000 0.279 91 K C -0.746 175.431 176.600 -0.704 0.000 0.993 91 K CA 0.263 55.754 56.287 -1.326 0.000 1.030 91 K CB 0.237 31.769 32.500 -1.614 0.000 0.891 91 K HN -0.074 nan 8.250 nan 0.000 0.488 92 H N 2.874 121.468 119.070 -0.794 0.000 2.519 92 H HA 0.198 4.754 4.556 0.000 0.000 0.316 92 H C -0.885 174.136 175.328 -0.511 0.000 1.065 92 H CA -0.234 55.366 56.048 -0.747 0.000 1.264 92 H CB 0.346 29.403 29.762 -1.175 0.000 1.413 92 H HN 0.435 nan 8.280 nan 0.000 0.465 93 Y N 3.058 123.238 120.300 -0.201 0.000 2.334 93 Y HA 0.222 4.772 4.550 0.000 0.000 0.325 93 Y C -1.599 174.251 175.900 -0.084 0.000 1.308 93 Y CA -2.356 55.671 58.100 -0.121 0.000 1.389 93 Y CB 0.295 38.669 38.460 -0.143 0.000 1.328 93 Y HN 0.571 nan 8.280 nan 0.000 0.532 94 P HA -0.032 nan 4.420 nan 0.000 0.257 94 P C 0.342 177.667 177.300 0.043 0.000 1.162 94 P CA 2.202 65.350 63.100 0.080 0.000 0.762 94 P CB 0.014 31.759 31.700 0.076 0.000 0.753 95 G N 2.315 111.127 108.800 0.020 0.000 2.231 95 G HA2 -0.153 3.807 3.960 0.000 0.000 0.206 95 G HA3 -0.153 3.807 3.960 0.000 0.000 0.206 95 G C -0.369 174.519 174.900 -0.020 0.000 0.996 95 G CA -0.493 44.607 45.100 -0.000 0.000 0.645 95 G HN 0.501 nan 8.290 nan 0.000 0.498 96 D N 1.759 122.119 120.400 -0.066 0.000 2.359 96 D HA 0.440 5.080 4.640 0.000 0.000 0.230 96 D C 0.427 176.630 176.300 -0.162 0.000 1.118 96 D CA -0.153 53.734 54.000 -0.187 0.000 0.844 96 D CB 1.126 41.591 40.800 -0.558 0.000 1.059 96 D HN 0.275 nan 8.370 nan 0.000 0.493 97 K N 1.558 121.925 120.400 -0.055 0.000 2.451 97 K HA -0.029 4.292 4.320 0.000 0.000 0.280 97 K C 0.647 177.269 176.600 0.036 0.000 1.020 97 K CA -0.047 56.262 56.287 0.037 0.000 1.008 97 K CB 1.055 33.600 32.500 0.075 0.000 0.917 97 K HN 0.535 nan 8.250 nan 0.000 0.478 98 W N 2.522 123.881 121.300 0.100 0.000 2.378 98 W HA -0.205 4.455 4.660 0.000 0.000 0.313 98 W C 1.685 178.233 176.519 0.049 0.000 1.197 98 W CA 1.483 58.846 57.345 0.030 0.000 1.304 98 W CB 0.018 29.389 29.460 -0.148 0.000 1.148 98 W HN 0.795 nan 8.180 nan 0.000 0.494 99 D N -0.083 120.507 120.400 0.316 0.000 1.852 99 D HA -0.189 4.452 4.640 0.000 0.000 0.277 99 D C 0.043 176.446 176.300 0.172 0.000 1.056 99 D CA 1.134 55.256 54.000 0.203 0.000 0.962 99 D CB -1.315 39.571 40.800 0.144 0.000 1.390 99 D HN 0.175 nan 8.370 nan 0.000 0.518 100 E N -0.028 120.251 120.200 0.132 0.000 7.375 100 E HA -0.137 4.214 4.350 0.000 0.000 0.453 100 E C -2.193 174.473 176.600 0.109 0.000 0.326 100 E CA -0.205 56.265 56.400 0.117 0.000 0.628 100 E CB -0.320 29.462 29.700 0.138 0.000 0.945 100 E HN 0.331 nan 8.360 nan 0.000 0.319 101 P HA 0.306 nan 4.420 nan 0.000 0.268 101 P C 0.448 177.786 177.300 0.064 0.000 1.208 101 P CA 0.910 64.048 63.100 0.064 0.000 0.777 101 P CB 0.907 32.633 31.700 0.045 0.000 0.875 102 G N 0.934 109.768 108.800 0.057 0.000 2.619 102 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 102 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 102 G C -0.933 174.007 174.900 0.068 0.000 1.256 102 G CA -0.722 44.405 45.100 0.046 0.000 0.826 102 G HN 0.805 nan 8.290 nan 0.000 0.619 103 N N 1.066 119.797 118.700 0.053 0.000 2.420 103 N HA 0.470 5.210 4.740 0.000 0.000 0.249 103 N C -0.336 175.255 175.510 0.135 0.000 1.033 103 N CA -0.437 52.662 53.050 0.082 0.000 0.944 103 N CB 0.299 38.795 38.487 0.015 0.000 1.113 103 N HN 0.567 nan 8.380 nan 0.000 0.502 104 N N 1.652 120.446 118.700 0.157 0.000 2.292 104 N HA 0.409 5.149 4.740 0.000 0.000 0.303 104 N C -1.047 174.265 175.510 -0.331 0.000 1.140 104 N CA -0.523 52.492 53.050 -0.058 0.000 0.788 104 N CB 1.867 40.254 38.487 -0.168 0.000 1.361 104 N HN 0.169 nan 8.380 nan 0.000 0.489 105 V N 0.061 119.496 119.914 -0.798 0.000 2.532 105 V HA 0.606 4.726 4.120 0.000 0.000 0.295 105 V C -0.585 174.790 176.094 -1.199 0.000 1.041 105 V CA -0.404 61.295 62.300 -1.002 0.000 0.926 105 V CB 0.531 31.674 31.823 -1.133 0.000 0.992 105 V HN 0.616 nan 8.190 nan 0.000 0.457 106 Y N 1.585 121.630 120.300 -0.424 0.000 3.321 106 Y HA 0.802 5.353 4.550 0.000 0.000 0.273 106 Y C 1.405 177.104 175.900 -0.334 0.000 2.038 106 Y CA 0.269 58.121 58.100 -0.413 0.000 0.871 106 Y CB -0.039 38.081 38.460 -0.568 0.000 1.458 106 Y HN 1.094 nan 8.280 nan 0.000 0.600 107 G N 0.115 108.850 108.800 -0.109 0.000 2.601 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 107 G C 0.660 175.565 174.900 0.008 0.000 1.289 107 G CA -0.093 44.940 45.100 -0.111 0.000 0.920 107 G HN 0.814 nan 8.290 nan 0.000 0.571 108 C N -0.606 118.678 119.300 -0.026 0.000 2.448 108 C HA 0.124 4.584 4.460 0.000 0.000 0.280 108 C C 2.994 177.723 174.990 -0.435 0.000 1.398 108 C CA 1.157 60.062 59.018 -0.190 0.000 1.774 108 C CB -1.418 26.319 27.740 -0.005 0.000 1.888 108 C HN 0.522 nan 8.230 nan 0.000 0.519 109 I N 1.470 121.770 120.570 -0.451 0.000 2.202 109 I HA -0.181 3.990 4.170 0.000 0.000 0.242 109 I C 2.555 178.385 176.117 -0.477 0.000 1.091 109 I CA 1.619 62.579 61.300 -0.568 0.000 1.368 109 I CB -0.382 37.304 38.000 -0.522 0.000 1.058 109 I HN 0.270 nan 8.210 nan 0.000 0.410 110 K N -0.090 120.069 120.400 -0.400 0.000 2.057 110 K HA -0.233 4.087 4.320 0.000 0.000 0.207 110 K C 2.121 178.564 176.600 -0.261 0.000 1.049 110 K CA 1.295 57.381 56.287 -0.334 0.000 0.931 110 K CB -0.005 32.295 32.500 -0.334 0.000 0.714 110 K HN 0.220 nan 8.250 nan 0.000 0.440 111 Q N 0.218 119.829 119.800 -0.315 0.000 2.124 111 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 111 Q C 2.052 177.832 176.000 -0.368 0.000 0.977 111 Q CA 1.576 57.156 55.803 -0.372 0.000 0.850 111 Q CB -0.194 28.219 28.738 -0.542 0.000 0.901 111 Q HN 0.462 nan 8.270 nan 0.000 0.429 112 M N -1.124 118.230 119.600 -0.410 0.000 2.254 112 M HA -0.151 4.329 4.480 0.000 0.000 0.265 112 M C 1.896 178.012 176.300 -0.306 0.000 1.066 112 M CA 1.079 56.148 55.300 -0.384 0.000 1.123 112 M CB -0.225 32.102 32.600 -0.455 0.000 1.388 112 M HN 0.133 nan 8.290 nan 0.000 0.425 113 Y N 0.954 121.022 120.300 -0.386 0.000 2.242 113 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 113 Y C 1.773 177.543 175.900 -0.217 0.000 1.137 113 Y CA 1.517 59.434 58.100 -0.306 0.000 1.181 113 Y CB -0.125 38.130 38.460 -0.342 0.000 0.989 113 Y HN 0.082 nan 8.280 nan 0.000 0.527 114 L N -0.678 120.431 121.223 -0.189 0.000 2.093 114 L HA -0.228 4.112 4.340 0.000 0.000 0.208 114 L C 2.366 179.096 176.870 -0.233 0.000 1.085 114 L CA 0.960 55.683 54.840 -0.195 0.000 0.755 114 L CB -0.595 41.374 42.059 -0.150 0.000 0.904 114 L HN 0.271 nan 8.230 nan 0.000 0.435 115 L N -0.375 120.703 121.223 -0.241 0.000 2.046 115 L HA -0.219 4.121 4.340 0.000 0.000 0.208 115 L C 2.724 179.476 176.870 -0.198 0.000 1.077 115 L CA 1.365 56.084 54.840 -0.202 0.000 0.747 115 L CB -0.410 41.528 42.059 -0.201 0.000 0.896 115 L HN 0.232 nan 8.230 nan 0.000 0.432 116 K N 0.006 120.248 120.400 -0.263 0.000 2.057 116 K HA -0.183 4.137 4.320 0.000 0.000 0.206 116 K C 2.153 178.579 176.600 -0.289 0.000 1.050 116 K CA 1.185 57.314 56.287 -0.264 0.000 0.935 116 K CB -0.039 32.267 32.500 -0.323 0.000 0.715 116 K HN 0.252 nan 8.250 nan 0.000 0.439 117 K N 0.638 120.800 120.400 -0.397 0.000 2.057 117 K HA -0.086 4.234 4.320 0.000 0.000 0.207 117 K C 1.845 178.339 176.600 -0.175 0.000 1.049 117 K CA 1.194 57.300 56.287 -0.302 0.000 0.931 117 K CB 0.009 32.339 32.500 -0.283 0.000 0.714 117 K HN 0.129 nan 8.250 nan 0.000 0.440 118 N N 0.715 119.320 118.700 -0.159 0.000 2.250 118 N HA -0.064 4.676 4.740 0.000 0.000 0.181 118 N C -0.001 175.454 175.510 -0.091 0.000 1.017 118 N CA 0.781 53.766 53.050 -0.108 0.000 0.866 118 N CB 0.042 38.470 38.487 -0.098 0.000 0.985 118 N HN 0.205 nan 8.380 nan 0.000 0.429 119 N N 1.574 120.217 118.700 -0.096 0.000 2.626 119 N HA 0.183 4.923 4.740 0.000 0.000 0.242 119 N C 0.311 175.779 175.510 -0.070 0.000 1.005 119 N CA -0.305 52.704 53.050 -0.067 0.000 0.905 119 N CB 1.373 39.832 38.487 -0.048 0.000 1.128 119 N HN -0.039 nan 8.380 nan 0.000 0.512 120 R N 0.840 121.302 120.500 -0.062 0.000 2.280 120 R HA -0.038 4.302 4.340 0.000 0.000 0.207 120 R C 0.890 177.167 176.300 -0.038 0.000 1.043 120 R CA 0.534 56.601 56.100 -0.055 0.000 1.006 120 R CB -0.395 29.875 30.300 -0.049 0.000 0.885 120 R HN 0.465 nan 8.270 nan 0.000 0.467 121 N N 0.400 119.078 118.700 -0.036 0.000 2.322 121 N HA -0.016 4.724 4.740 0.000 0.000 0.194 121 N C -0.734 174.747 175.510 -0.048 0.000 1.126 121 N CA -0.007 53.021 53.050 -0.035 0.000 0.845 121 N CB 0.191 38.658 38.487 -0.032 0.000 0.976 121 N HN -0.040 nan 8.380 nan 0.000 0.475 122 L N 1.169 122.370 121.223 -0.036 0.000 2.255 122 L HA 0.415 4.755 4.340 0.000 0.000 0.289 122 L C -0.475 176.397 176.870 0.005 0.000 1.046 122 L CA -0.358 54.468 54.840 -0.023 0.000 0.816 122 L CB 0.541 42.593 42.059 -0.012 0.000 1.197 122 L HN -0.117 nan 8.230 nan 0.000 0.427 123 K N 1.957 122.382 120.400 0.041 0.000 2.090 123 K HA 0.750 5.070 4.320 0.000 0.000 0.249 123 K C -0.344 176.383 176.600 0.211 0.000 0.995 123 K CA -0.457 55.935 56.287 0.175 0.000 0.914 123 K CB 1.396 34.097 32.500 0.335 0.000 1.057 123 K HN 0.693 nan 8.250 nan 0.000 0.462 124 T N -0.854 113.853 114.554 0.255 0.000 2.893 124 T HA 0.700 5.051 4.350 0.000 0.000 0.293 124 T C -0.988 173.967 174.700 0.426 0.000 1.027 124 T CA -0.959 61.316 62.100 0.292 0.000 0.988 124 T CB 0.773 69.746 68.868 0.176 0.000 1.043 124 T HN 0.133 nan 8.240 nan 0.000 0.461 125 L N 1.958 123.366 121.223 0.308 0.000 2.401 125 L HA 0.546 4.886 4.340 0.000 0.000 0.266 125 L C -0.406 176.284 176.870 -0.301 0.000 0.991 125 L CA -0.898 53.991 54.840 0.081 0.000 0.818 125 L CB 2.147 44.225 42.059 0.032 0.000 1.321 125 L HN 0.704 nan 8.230 nan 0.000 0.413 126 L N 1.532 122.224 121.223 -0.884 0.000 2.331 126 L HA 0.434 4.774 4.340 0.000 0.000 0.278 126 L C 0.003 176.752 176.870 -0.201 0.000 1.106 126 L CA 0.111 54.422 54.840 -0.882 0.000 0.824 126 L CB 1.460 42.938 42.059 -0.967 0.000 1.142 126 L HN 0.680 nan 8.230 nan 0.000 0.443 127 S N 5.182 120.904 115.700 0.037 0.000 2.449 127 S HA 0.632 5.102 4.470 0.000 0.000 0.310 127 S C -0.598 174.283 174.600 0.469 0.000 1.096 127 S CA -0.636 57.740 58.200 0.292 0.000 1.095 127 S CB 0.738 64.165 63.200 0.379 0.000 1.007 127 S HN 0.455 nan 8.310 nan 0.000 0.474 128 I N 4.601 125.466 120.570 0.491 0.000 2.389 128 I HA 0.716 4.886 4.170 0.000 0.000 0.288 128 I C 0.864 177.293 176.117 0.520 0.000 0.999 128 I CA -0.248 61.309 61.300 0.429 0.000 1.129 128 I CB 1.355 39.539 38.000 0.307 0.000 1.288 128 I HN 0.927 nan 8.210 nan 0.000 0.444 129 G N 4.071 113.031 108.800 0.267 0.000 2.390 129 G HA2 0.400 4.360 3.960 0.000 0.000 0.202 129 G HA3 0.400 4.360 3.960 0.000 0.000 0.202 129 G C -0.107 174.404 174.900 -0.649 0.000 1.210 129 G CA 0.105 45.268 45.100 0.106 0.000 1.271 129 G HN 1.579 nan 8.290 nan 0.000 0.543 130 G N -2.113 106.188 108.800 -0.832 0.000 2.570 130 G HA2 0.180 4.140 3.960 0.000 0.000 0.686 130 G HA3 0.180 4.140 3.960 0.000 0.000 0.686 130 G C 0.629 175.214 174.900 -0.524 0.000 1.257 130 G CA 0.413 44.753 45.100 -1.266 0.000 0.846 130 G HN 1.883 nan 8.290 nan 0.000 0.627 131 W N 0.285 121.306 121.300 -0.465 0.000 2.335 131 W HA -0.170 4.491 4.660 0.000 0.000 0.311 131 W C 2.185 178.541 176.519 -0.272 0.000 1.213 131 W CA 2.503 59.656 57.345 -0.322 0.000 1.274 131 W CB -0.535 28.769 29.460 -0.260 0.000 1.148 131 W HN 0.642 nan 8.180 nan 0.000 0.498 132 T N 0.013 114.300 114.554 -0.445 0.000 2.759 132 T HA -0.253 4.098 4.350 0.000 0.000 0.269 132 T C 1.183 175.664 174.700 -0.366 0.000 1.042 132 T CA 1.834 63.657 62.100 -0.462 0.000 1.140 132 T CB -0.587 67.991 68.868 -0.484 0.000 0.864 132 T HN 0.323 nan 8.240 nan 0.000 0.455 133 Y N -0.120 119.977 120.300 -0.339 0.000 2.449 133 Y HA 0.245 4.795 4.550 0.000 0.000 0.254 133 Y C 2.575 178.261 175.900 -0.357 0.000 1.140 133 Y CA -0.674 57.226 58.100 -0.333 0.000 1.272 133 Y CB 0.365 38.619 38.460 -0.344 0.000 1.114 133 Y HN 0.077 nan 8.280 nan 0.000 0.525 134 S N 1.215 116.807 115.700 -0.180 0.000 2.474 134 S HA -0.087 4.383 4.470 0.000 0.000 0.235 134 S C -0.702 173.812 174.600 -0.143 0.000 0.997 134 S CA 0.700 58.875 58.200 -0.041 0.000 0.949 134 S CB -1.021 62.115 63.200 -0.106 0.000 0.766 134 S HN 0.437 nan 8.310 nan 0.000 0.517 135 P HA -0.157 nan 4.420 nan 0.000 0.217 135 P C 0.130 177.327 177.300 -0.171 0.000 1.151 135 P CA 1.159 64.154 63.100 -0.174 0.000 0.849 135 P CB -0.392 31.203 31.700 -0.176 0.000 0.787 136 N N -1.599 116.964 118.700 -0.228 0.000 3.131 136 N HA 0.116 4.856 4.740 0.000 0.000 0.312 136 N C 0.018 175.250 175.510 -0.464 0.000 1.433 136 N CA -0.411 52.471 53.050 -0.280 0.000 1.141 136 N CB 0.031 38.375 38.487 -0.238 0.000 1.431 136 N HN 0.055 nan 8.380 nan 0.000 0.523 137 F N 1.465 121.068 119.950 -0.579 0.000 2.537 137 F HA 0.176 4.703 4.527 0.000 0.000 0.277 137 F C 2.316 177.578 175.800 -0.896 0.000 1.013 137 F CA 0.191 57.627 58.000 -0.940 0.000 1.332 137 F CB 0.200 38.041 39.000 -1.931 0.000 1.108 137 F HN 0.092 nan 8.300 nan 0.000 0.679 138 K N -0.179 119.936 120.400 -0.475 0.000 2.074 138 K HA -0.170 4.150 4.320 0.000 0.000 0.209 138 K C 1.563 178.109 176.600 -0.090 0.000 1.048 138 K CA 2.178 58.366 56.287 -0.165 0.000 0.926 138 K CB -1.348 31.189 32.500 0.062 0.000 0.713 138 K HN 0.192 nan 8.250 nan 0.000 0.444 139 T N 1.759 116.252 114.554 -0.101 0.000 2.701 139 T HA -0.061 4.289 4.350 0.000 0.000 0.263 139 T C -0.812 173.854 174.700 -0.056 0.000 1.040 139 T CA 1.226 63.289 62.100 -0.061 0.000 1.147 139 T CB -1.075 67.756 68.868 -0.063 0.000 0.865 139 T HN 0.294 nan 8.240 nan 0.000 0.426 140 P HA 0.007 nan 4.420 nan 0.000 0.217 140 P C 1.509 178.788 177.300 -0.034 0.000 1.150 140 P CA 1.362 64.442 63.100 -0.033 0.000 0.832 140 P CB -0.226 31.471 31.700 -0.005 0.000 0.787 141 A N 0.837 123.603 122.820 -0.089 0.000 2.070 141 A HA -0.130 4.190 4.320 0.000 0.000 0.220 141 A C 2.320 179.921 177.584 0.029 0.000 1.159 141 A CA 1.978 53.985 52.037 -0.050 0.000 0.656 141 A CB -1.419 17.524 19.000 -0.096 0.000 0.800 141 A HN 0.403 nan 8.150 nan 0.000 0.453 142 S N -0.690 115.025 115.700 0.025 0.000 2.489 142 S HA 0.037 4.507 4.470 0.000 0.000 0.228 142 S C 0.970 175.587 174.600 0.028 0.000 0.995 142 S CA 0.778 59.003 58.200 0.041 0.000 0.934 142 S CB -0.791 62.431 63.200 0.036 0.000 0.771 142 S HN 0.779 nan 8.310 nan 0.000 0.522 143 T N -1.470 113.096 114.554 0.019 0.000 2.924 143 T HA 0.583 4.933 4.350 0.000 0.000 0.291 143 T C 0.443 175.156 174.700 0.022 0.000 1.045 143 T CA -0.672 61.439 62.100 0.019 0.000 1.015 143 T CB 1.995 70.871 68.868 0.014 0.000 1.103 143 T HN -0.063 nan 8.240 nan 0.000 0.496 144 E N 0.659 120.872 120.200 0.021 0.000 2.110 144 E HA -0.121 4.229 4.350 0.000 0.000 0.193 144 E C 1.663 178.280 176.600 0.028 0.000 0.988 144 E CA 1.635 58.049 56.400 0.023 0.000 0.804 144 E CB -0.260 29.453 29.700 0.021 0.000 0.745 144 E HN 0.800 nan 8.360 nan 0.000 0.458 145 E N -0.652 119.563 120.200 0.024 0.000 2.051 145 E HA -0.065 4.285 4.350 0.000 0.000 0.192 145 E C 2.051 178.673 176.600 0.037 0.000 0.991 145 E CA 1.288 57.703 56.400 0.026 0.000 0.799 145 E CB -0.773 28.938 29.700 0.017 0.000 0.748 145 E HN 0.387 nan 8.360 nan 0.000 0.449 146 G N 0.799 109.620 108.800 0.035 0.000 2.421 146 G HA2 -0.305 3.656 3.960 0.000 0.000 0.216 146 G HA3 -0.305 3.656 3.960 0.000 0.000 0.216 146 G C 1.545 176.500 174.900 0.091 0.000 1.171 146 G CA 0.879 46.009 45.100 0.049 0.000 0.775 146 G HN 0.116 nan 8.290 nan 0.000 0.543 147 R N -0.050 120.491 120.500 0.067 0.000 2.075 147 R HA 0.022 4.362 4.340 0.000 0.000 0.232 147 R C 2.619 178.996 176.300 0.129 0.000 1.126 147 R CA 1.181 57.331 56.100 0.082 0.000 0.963 147 R CB -0.196 30.120 30.300 0.026 0.000 0.858 147 R HN 0.089 nan 8.270 nan 0.000 0.435 148 K N 1.113 121.564 120.400 0.085 0.000 2.044 148 K HA -0.181 4.140 4.320 0.000 0.000 0.210 148 K C 1.877 178.530 176.600 0.088 0.000 1.049 148 K CA 1.557 57.891 56.287 0.077 0.000 0.927 148 K CB -0.217 32.313 32.500 0.050 0.000 0.713 148 K HN -0.001 nan 8.250 nan 0.000 0.443 149 K N -0.697 119.755 120.400 0.086 0.000 2.097 149 K HA -0.088 4.232 4.320 0.000 0.000 0.205 149 K C 2.013 178.664 176.600 0.086 0.000 1.050 149 K CA 1.007 57.333 56.287 0.064 0.000 0.938 149 K CB -0.306 32.222 32.500 0.048 0.000 0.718 149 K HN 0.059 nan 8.250 nan 0.000 0.442 150 F N 1.012 120.961 119.950 -0.002 0.000 2.075 150 F HA -0.154 4.373 4.527 0.000 0.000 0.297 150 F C 2.011 177.818 175.800 0.011 0.000 1.113 150 F CA 1.702 59.704 58.000 0.003 0.000 1.218 150 F CB -0.731 38.280 39.000 0.019 0.000 0.984 150 F HN 0.102 nan 8.300 nan 0.000 0.472 151 A N 0.098 123.105 122.820 0.313 0.000 1.892 151 A HA -0.241 4.079 4.320 0.000 0.000 0.218 151 A C 1.983 179.601 177.584 0.057 0.000 1.188 151 A CA 2.231 54.386 52.037 0.197 0.000 0.631 151 A CB -1.143 17.949 19.000 0.153 0.000 0.822 151 A HN 0.480 nan 8.150 nan 0.000 0.447 152 D N -0.616 119.806 120.400 0.036 0.000 2.117 152 D HA -0.106 4.535 4.640 0.000 0.000 0.198 152 D C 2.367 178.638 176.300 -0.048 0.000 0.982 152 D CA 2.151 56.150 54.000 -0.002 0.000 0.828 152 D CB -0.747 40.058 40.800 0.009 0.000 0.967 152 D HN 0.641 nan 8.370 nan 0.000 0.464 153 T N -1.726 112.781 114.554 -0.077 0.000 2.857 153 T HA -0.054 4.296 4.350 0.000 0.000 0.266 153 T C 2.165 176.774 174.700 -0.151 0.000 1.048 153 T CA 1.300 63.334 62.100 -0.109 0.000 1.139 153 T CB -0.376 68.419 68.868 -0.121 0.000 0.874 153 T HN -0.101 nan 8.240 nan 0.000 0.455 154 S N 1.756 117.326 115.700 -0.217 0.000 2.356 154 S HA 0.000 4.470 4.470 0.000 0.000 0.223 154 S C 1.859 176.376 174.600 -0.139 0.000 1.032 154 S CA 1.187 59.260 58.200 -0.213 0.000 1.005 154 S CB -0.638 62.424 63.200 -0.231 0.000 0.867 154 S HN 0.391 nan 8.310 nan 0.000 0.449 155 L N 2.314 123.467 121.223 -0.116 0.000 2.046 155 L HA -0.016 4.324 4.340 0.000 0.000 0.208 155 L C 2.176 178.923 176.870 -0.204 0.000 1.077 155 L CA 1.848 56.589 54.840 -0.165 0.000 0.747 155 L CB -0.669 41.309 42.059 -0.135 0.000 0.896 155 L HN 0.149 nan 8.230 nan 0.000 0.432 156 K N -0.803 119.514 120.400 -0.138 0.000 2.020 156 K HA -0.228 4.093 4.320 0.000 0.000 0.212 156 K C 2.083 178.628 176.600 -0.092 0.000 1.050 156 K CA 1.880 58.100 56.287 -0.112 0.000 0.929 156 K CB -0.299 32.157 32.500 -0.072 0.000 0.714 156 K HN 0.272 nan 8.250 nan 0.000 0.443 157 L N 1.553 122.736 121.223 -0.067 0.000 2.017 157 L HA -0.170 4.170 4.340 0.000 0.000 0.208 157 L C 2.547 179.432 176.870 0.026 0.000 1.073 157 L CA 1.692 56.527 54.840 -0.008 0.000 0.745 157 L CB -0.961 41.083 42.059 -0.025 0.000 0.894 157 L HN 0.407 nan 8.230 nan 0.000 0.432 158 M N -0.044 119.536 119.600 -0.032 0.000 2.065 158 M HA -0.300 4.180 4.480 0.000 0.000 0.259 158 M C 2.123 178.351 176.300 -0.121 0.000 1.071 158 M CA 2.449 57.756 55.300 0.011 0.000 1.109 158 M CB -0.201 32.329 32.600 -0.117 0.000 1.313 158 M HN 0.275 nan 8.290 nan 0.000 0.408 159 K N -0.597 119.654 120.400 -0.249 0.000 2.283 159 K HA -0.086 4.234 4.320 0.000 0.000 0.202 159 K C 1.123 177.669 176.600 -0.089 0.000 1.048 159 K CA 1.796 57.963 56.287 -0.200 0.000 0.948 159 K CB -0.481 31.663 32.500 -0.593 0.000 0.742 159 K HN 0.386 nan 8.250 nan 0.000 0.458 160 D N 0.636 120.985 120.400 -0.084 0.000 2.183 160 D HA 0.018 4.658 4.640 0.000 0.000 0.205 160 D C 1.595 177.864 176.300 -0.052 0.000 0.962 160 D CA 0.994 54.995 54.000 0.000 0.000 0.849 160 D CB 0.132 40.980 40.800 0.080 0.000 0.978 160 D HN 0.242 nan 8.370 nan 0.000 0.488 161 L N -0.450 120.670 121.223 -0.172 0.000 2.592 161 L HA 0.261 4.601 4.340 0.000 0.000 0.227 161 L C 1.033 177.457 176.870 -0.744 0.000 1.127 161 L CA 0.188 54.797 54.840 -0.386 0.000 0.884 161 L CB 0.239 42.175 42.059 -0.204 0.000 1.065 161 L HN 0.033 nan 8.230 nan 0.000 0.457 162 G N 0.140 108.370 108.800 -0.951 0.000 2.248 162 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 162 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 162 G C -0.228 174.147 174.900 -0.875 0.000 1.085 162 G CA -0.540 43.698 45.100 -1.436 0.000 0.845 162 G HN 0.082 nan 8.290 nan 0.000 0.494 163 F N 0.203 119.904 119.950 -0.416 0.000 2.397 163 F HA 0.446 4.973 4.527 0.000 0.000 0.331 163 F C 1.352 177.272 175.800 0.200 0.000 1.090 163 F CA -0.941 57.016 58.000 -0.073 0.000 1.065 163 F CB 1.117 40.067 39.000 -0.083 0.000 1.184 163 F HN 0.040 nan 8.300 nan 0.000 0.499 164 D N 1.127 121.842 120.400 0.526 0.000 2.347 164 D HA 0.206 4.846 4.640 0.000 0.000 0.213 164 D C 0.851 177.498 176.300 0.579 0.000 0.985 164 D CA 0.667 55.035 54.000 0.613 0.000 0.879 164 D CB 0.566 41.632 40.800 0.443 0.000 0.919 164 D HN 0.690 nan 8.370 nan 0.000 0.526 165 G N 0.636 109.653 108.800 0.362 0.000 2.325 165 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 165 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 165 G C -1.736 173.198 174.900 0.056 0.000 1.274 165 G CA -0.734 44.498 45.100 0.220 0.000 0.857 165 G HN 0.106 nan 8.290 nan 0.000 0.499 166 I N -2.334 118.251 120.570 0.026 0.000 2.828 166 I HA 0.861 5.031 4.170 0.000 0.000 0.302 166 I C -1.826 174.307 176.117 0.027 0.000 1.101 166 I CA -1.021 60.270 61.300 -0.015 0.000 1.031 166 I CB 2.736 40.737 38.000 0.002 0.000 1.231 166 I HN 0.411 nan 8.210 nan 0.000 0.427 167 D N 4.321 124.763 120.400 0.070 0.000 2.593 167 D HA 0.605 5.245 4.640 0.000 0.000 0.251 167 D C -1.185 175.283 176.300 0.280 0.000 1.140 167 D CA -0.202 53.880 54.000 0.136 0.000 0.855 167 D CB 1.708 42.602 40.800 0.157 0.000 1.267 167 D HN 0.545 nan 8.370 nan 0.000 0.532 168 I N 2.641 123.391 120.570 0.299 0.000 2.428 168 I HA 0.284 4.454 4.170 0.000 0.000 0.296 168 I C -0.137 176.186 176.117 0.343 0.000 0.985 168 I CA -0.346 61.194 61.300 0.400 0.000 1.260 168 I CB 1.590 39.820 38.000 0.384 0.000 1.389 168 I HN 0.283 nan 8.210 nan 0.000 0.484 169 D N 5.450 126.051 120.400 0.335 0.000 2.443 169 D HA 0.107 4.747 4.640 0.000 0.000 0.281 169 D C -1.661 174.640 176.300 0.001 0.000 1.210 169 D CA -0.382 53.739 54.000 0.202 0.000 0.875 169 D CB 0.386 41.355 40.800 0.282 0.000 1.125 169 D HN 0.306 nan 8.370 nan 0.000 0.503 170 W N 3.750 124.692 121.300 -0.596 0.000 2.311 170 W HA 0.397 5.058 4.660 0.000 0.000 0.317 170 W C -0.789 175.362 176.519 -0.613 0.000 1.065 170 W CA -1.022 55.727 57.345 -0.993 0.000 1.364 170 W CB 0.354 28.726 29.460 -1.814 0.000 1.233 170 W HN 0.230 nan 8.180 nan 0.000 0.409 171 E N 6.448 126.498 120.200 -0.250 0.000 2.173 171 E HA 0.242 4.592 4.350 0.000 0.000 0.249 171 E C -1.457 174.824 176.600 -0.532 0.000 0.923 171 E CA -0.424 55.411 56.400 -0.941 0.000 0.754 171 E CB 1.025 30.210 29.700 -0.858 0.000 1.177 171 E HN 0.278 nan 8.360 nan 0.000 0.430 172 Y N 0.544 120.857 120.300 0.023 0.000 2.562 172 Y HA 0.276 4.826 4.550 0.000 0.000 0.345 172 Y C -2.369 173.190 175.900 -0.568 0.000 1.045 172 Y CA -2.968 54.986 58.100 -0.242 0.000 1.028 172 Y CB 1.609 40.010 38.460 -0.099 0.000 1.297 172 Y HN 0.314 nan 8.280 nan 0.000 0.463 173 P HA -0.064 nan 4.420 nan 0.000 0.253 173 P C 0.349 177.485 177.300 -0.273 0.000 1.170 173 P CA 0.588 63.134 63.100 -0.923 0.000 0.806 173 P CB 0.282 31.342 31.700 -1.066 0.000 0.775 174 E N 2.640 122.793 120.200 -0.079 0.000 2.481 174 E HA -0.057 4.294 4.350 0.000 0.000 0.195 174 E C -0.147 176.449 176.600 -0.008 0.000 1.047 174 E CA 0.324 56.723 56.400 -0.002 0.000 0.867 174 E CB -0.054 29.679 29.700 0.056 0.000 0.858 174 E HN 0.498 nan 8.360 nan 0.000 0.513 175 D N -0.828 119.560 120.400 -0.020 0.000 2.652 175 D HA 0.050 4.691 4.640 0.000 0.000 0.285 175 D C 0.526 176.816 176.300 -0.017 0.000 1.173 175 D CA -0.739 53.257 54.000 -0.007 0.000 0.981 175 D CB 0.741 41.551 40.800 0.016 0.000 1.440 175 D HN -0.170 nan 8.370 nan 0.000 0.485 176 E N 0.022 120.220 120.200 -0.003 0.000 2.085 176 E HA -0.234 4.116 4.350 0.000 0.000 0.194 176 E C 1.648 178.254 176.600 0.010 0.000 0.994 176 E CA 1.943 58.344 56.400 0.001 0.000 0.801 176 E CB -0.063 29.641 29.700 0.007 0.000 0.743 176 E HN 0.384 nan 8.360 nan 0.000 0.453 177 K N 0.493 120.906 120.400 0.022 0.000 2.026 177 K HA -0.134 4.186 4.320 0.000 0.000 0.208 177 K C 2.146 178.780 176.600 0.057 0.000 1.048 177 K CA 1.943 58.254 56.287 0.040 0.000 0.929 177 K CB -0.306 32.221 32.500 0.044 0.000 0.713 177 K HN 0.229 nan 8.250 nan 0.000 0.439 178 Q N -0.426 119.404 119.800 0.050 0.000 2.170 178 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 178 Q C 2.094 178.044 176.000 -0.082 0.000 0.976 178 Q CA 1.374 57.217 55.803 0.067 0.000 0.858 178 Q CB -0.206 28.549 28.738 0.029 0.000 0.907 178 Q HN 0.484 nan 8.270 nan 0.000 0.433 179 A N 1.642 124.412 122.820 -0.082 0.000 1.873 179 A HA -0.211 4.109 4.320 0.000 0.000 0.215 179 A C 1.730 179.341 177.584 0.045 0.000 1.186 179 A CA 1.600 53.613 52.037 -0.040 0.000 0.616 179 A CB -0.477 18.508 19.000 -0.026 0.000 0.823 179 A HN 0.298 nan 8.150 nan 0.000 0.442 180 N N 0.859 119.585 118.700 0.043 0.000 2.166 180 N HA -0.122 4.618 4.740 0.000 0.000 0.186 180 N C 1.099 176.656 175.510 0.078 0.000 1.019 180 N CA 1.502 54.584 53.050 0.054 0.000 0.856 180 N CB -0.479 38.035 38.487 0.044 0.000 0.993 180 N HN 0.448 nan 8.380 nan 0.000 0.426 181 D N -0.045 120.423 120.400 0.112 0.000 2.144 181 D HA -0.117 4.523 4.640 0.000 0.000 0.199 181 D C 1.610 178.057 176.300 0.245 0.000 0.984 181 D CA 0.498 54.596 54.000 0.163 0.000 0.834 181 D CB -0.298 40.640 40.800 0.229 0.000 0.955 181 D HN 0.138 nan 8.370 nan 0.000 0.465 182 F N 1.497 121.465 119.950 0.030 0.000 2.186 182 F HA -0.132 4.395 4.527 0.000 0.000 0.299 182 F C 2.162 177.919 175.800 -0.070 0.000 1.090 182 F CA 0.420 58.412 58.000 -0.014 0.000 1.307 182 F CB -0.586 38.274 39.000 -0.234 0.000 1.019 182 F HN -0.221 nan 8.300 nan 0.000 0.489 183 V N 0.606 120.532 119.914 0.020 0.000 2.295 183 V HA -0.310 3.811 4.120 0.000 0.000 0.246 183 V C 2.642 178.624 176.094 -0.188 0.000 1.049 183 V CA 1.855 64.096 62.300 -0.099 0.000 1.024 183 V CB -0.841 30.988 31.823 0.010 0.000 0.648 183 V HN 0.279 nan 8.190 nan 0.000 0.447 184 L N -0.769 120.405 121.223 -0.082 0.000 2.083 184 L HA -0.182 4.159 4.340 0.000 0.000 0.209 184 L C 2.463 179.257 176.870 -0.127 0.000 1.083 184 L CA 1.175 55.950 54.840 -0.107 0.000 0.752 184 L CB -0.575 41.470 42.059 -0.023 0.000 0.899 184 L HN 0.349 nan 8.230 nan 0.000 0.433 185 L N -0.501 120.688 121.223 -0.056 0.000 2.046 185 L HA -0.206 4.134 4.340 0.000 0.000 0.208 185 L C 2.312 179.107 176.870 -0.125 0.000 1.077 185 L CA 1.600 56.397 54.840 -0.072 0.000 0.747 185 L CB -0.397 41.648 42.059 -0.023 0.000 0.896 185 L HN 0.050 nan 8.230 nan 0.000 0.432 186 L N 0.094 121.196 121.223 -0.202 0.000 2.017 186 L HA -0.241 4.099 4.340 0.000 0.000 0.208 186 L C 2.618 179.228 176.870 -0.433 0.000 1.073 186 L CA 2.018 56.685 54.840 -0.289 0.000 0.745 186 L CB -1.144 40.682 42.059 -0.388 0.000 0.894 186 L HN 0.416 nan 8.230 nan 0.000 0.432 187 K N -0.752 119.169 120.400 -0.798 0.000 2.063 187 K HA -0.224 4.097 4.320 0.000 0.000 0.208 187 K C 1.986 178.449 176.600 -0.228 0.000 1.048 187 K CA 1.529 57.357 56.287 -0.765 0.000 0.928 187 K CB -0.108 31.983 32.500 -0.680 0.000 0.713 187 K HN 0.302 nan 8.250 nan 0.000 0.442 188 A N 1.001 123.738 122.820 -0.138 0.000 1.865 188 A HA -0.216 4.104 4.320 0.000 0.000 0.217 188 A C 2.491 180.098 177.584 0.038 0.000 1.191 188 A CA 1.878 53.905 52.037 -0.016 0.000 0.623 188 A CB -1.143 17.868 19.000 0.018 0.000 0.826 188 A HN 0.604 nan 8.150 nan 0.000 0.444 189 C N -1.509 117.822 119.300 0.051 0.000 2.440 189 C HA -0.002 4.458 4.460 0.000 0.000 0.278 189 C C 2.802 177.850 174.990 0.096 0.000 1.295 189 C CA 1.267 60.350 59.018 0.109 0.000 1.738 189 C CB -1.249 26.581 27.740 0.150 0.000 1.987 189 C HN 0.740 nan 8.230 nan 0.000 0.492 190 R N 1.662 122.208 120.500 0.077 0.000 2.066 190 R HA -0.088 4.252 4.340 0.000 0.000 0.232 190 R C 1.961 178.346 176.300 0.142 0.000 1.131 190 R CA 1.711 57.896 56.100 0.142 0.000 0.955 190 R CB -0.594 29.854 30.300 0.245 0.000 0.851 190 R HN 0.580 nan 8.270 nan 0.000 0.432 191 E N -0.202 120.065 120.200 0.111 0.000 2.110 191 E HA -0.185 4.166 4.350 0.000 0.000 0.193 191 E C 1.931 178.599 176.600 0.112 0.000 0.988 191 E CA 1.190 57.654 56.400 0.107 0.000 0.804 191 E CB -0.206 29.541 29.700 0.078 0.000 0.745 191 E HN 0.489 nan 8.360 nan 0.000 0.458 192 A N 1.208 124.091 122.820 0.104 0.000 1.851 192 A HA -0.199 4.121 4.320 0.000 0.000 0.216 192 A C 2.145 179.812 177.584 0.139 0.000 1.195 192 A CA 1.250 53.350 52.037 0.105 0.000 0.622 192 A CB -0.659 18.392 19.000 0.085 0.000 0.831 192 A HN 0.117 nan 8.150 nan 0.000 0.444 193 L N 0.108 121.422 121.223 0.152 0.000 2.046 193 L HA -0.177 4.164 4.340 0.000 0.000 0.208 193 L C 1.925 178.987 176.870 0.320 0.000 1.077 193 L CA 2.148 57.118 54.840 0.217 0.000 0.747 193 L CB -0.800 41.390 42.059 0.218 0.000 0.896 193 L HN 0.352 nan 8.230 nan 0.000 0.432 194 D N -0.722 119.824 120.400 0.243 0.000 2.117 194 D HA -0.145 4.495 4.640 0.000 0.000 0.197 194 D C 2.252 178.671 176.300 0.199 0.000 0.987 194 D CA 1.363 55.492 54.000 0.216 0.000 0.829 194 D CB -0.194 40.702 40.800 0.160 0.000 0.961 194 D HN 0.328 nan 8.370 nan 0.000 0.460 195 A N -0.142 122.788 122.820 0.183 0.000 1.940 195 A HA -0.229 4.091 4.320 0.000 0.000 0.219 195 A C 2.180 179.883 177.584 0.198 0.000 1.176 195 A CA 1.330 53.461 52.037 0.155 0.000 0.631 195 A CB -1.085 17.996 19.000 0.136 0.000 0.814 195 A HN 0.418 nan 8.150 nan 0.000 0.446 196 Y N 0.854 121.234 120.300 0.133 0.000 2.242 196 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 196 Y C 2.684 178.755 175.900 0.285 0.000 1.137 196 Y CA 1.741 59.948 58.100 0.178 0.000 1.181 196 Y CB -0.071 38.468 38.460 0.131 0.000 0.989 196 Y HN 0.317 nan 8.280 nan 0.000 0.527 197 S N 0.343 116.229 115.700 0.309 0.000 2.383 197 S HA -0.176 4.295 4.470 0.000 0.000 0.227 197 S C 2.207 176.851 174.600 0.074 0.000 1.026 197 S CA 0.885 59.214 58.200 0.216 0.000 0.981 197 S CB -0.629 62.726 63.200 0.258 0.000 0.818 197 S HN 0.630 nan 8.310 nan 0.000 0.472 198 A N 1.913 124.772 122.820 0.066 0.000 1.902 198 A HA -0.107 4.213 4.320 0.000 0.000 0.217 198 A C 1.924 179.472 177.584 -0.060 0.000 1.181 198 A CA 1.391 53.437 52.037 0.015 0.000 0.623 198 A CB -0.440 18.579 19.000 0.031 0.000 0.818 198 A HN 0.449 nan 8.150 nan 0.000 0.443 199 K N -1.088 119.239 120.400 -0.122 0.000 2.574 199 K HA -0.072 4.248 4.320 0.000 0.000 0.193 199 K C -0.473 175.758 176.600 -0.615 0.000 1.035 199 K CA 0.903 56.994 56.287 -0.327 0.000 0.982 199 K CB -0.180 32.093 32.500 -0.378 0.000 0.795 199 K HN 0.727 nan 8.250 nan 0.000 0.491 200 H N -1.679 117.293 119.070 -0.164 0.000 2.600 200 H HA 0.120 4.676 4.556 0.000 0.000 0.224 200 H C -2.289 172.980 175.328 -0.098 0.000 1.413 200 H CA -1.287 54.666 56.048 -0.158 0.000 1.401 200 H CB 1.092 30.699 29.762 -0.258 0.000 1.772 200 H HN -0.018 nan 8.280 nan 0.000 0.528 201 P HA -0.088 nan 4.420 nan 0.000 0.221 201 P C 0.471 177.768 177.300 -0.005 0.000 1.150 201 P CA 1.087 64.186 63.100 -0.002 0.000 0.800 201 P CB 0.283 31.974 31.700 -0.014 0.000 0.787 202 N N -1.039 117.662 118.700 0.002 0.000 2.449 202 N HA 0.076 4.816 4.740 0.000 0.000 0.191 202 N C 1.117 176.611 175.510 -0.026 0.000 1.161 202 N CA 0.067 53.111 53.050 -0.010 0.000 0.863 202 N CB -0.016 38.468 38.487 -0.005 0.000 0.980 202 N HN 0.147 nan 8.380 nan 0.000 0.458 203 G N -0.121 108.661 108.800 -0.029 0.000 2.890 203 G HA2 0.386 4.346 3.960 0.000 0.000 0.189 203 G HA3 0.386 4.346 3.960 0.000 0.000 0.189 203 G C -0.417 174.409 174.900 -0.123 0.000 1.342 203 G CA -0.489 44.567 45.100 -0.074 0.000 1.026 203 G HN -0.024 nan 8.290 nan 0.000 0.579 204 K N 0.008 120.263 120.400 -0.242 0.000 2.185 204 K HA 0.397 4.717 4.320 0.000 0.000 0.240 204 K C -0.408 175.837 176.600 -0.591 0.000 0.983 204 K CA -0.829 55.227 56.287 -0.384 0.000 0.873 204 K CB 1.372 33.618 32.500 -0.424 0.000 1.118 204 K HN 0.136 nan 8.250 nan 0.000 0.441 205 K N 1.150 121.300 120.400 -0.416 0.000 2.154 205 K HA 0.308 4.628 4.320 0.000 0.000 0.264 205 K C -0.249 176.038 176.600 -0.522 0.000 1.008 205 K CA 0.059 56.171 56.287 -0.292 0.000 0.937 205 K CB 0.327 32.777 32.500 -0.084 0.000 1.002 205 K HN 0.377 nan 8.250 nan 0.000 0.469 206 F N 0.868 120.907 119.950 0.148 0.000 2.507 206 F HA 0.289 4.816 4.527 0.000 0.000 0.327 206 F C 0.140 176.014 175.800 0.123 0.000 1.068 206 F CA -1.297 56.799 58.000 0.160 0.000 0.965 206 F CB 1.039 40.158 39.000 0.198 0.000 1.192 206 F HN 0.015 nan 8.300 nan 0.000 0.476 207 L N 2.535 123.947 121.223 0.316 0.000 2.379 207 L HA 0.512 4.852 4.340 0.000 0.000 0.269 207 L C -0.671 176.245 176.870 0.077 0.000 1.084 207 L CA -0.722 54.205 54.840 0.146 0.000 0.802 207 L CB 1.130 43.243 42.059 0.091 0.000 1.175 207 L HN 0.450 nan 8.230 nan 0.000 0.448 208 L N 1.931 123.137 121.223 -0.028 0.000 2.491 208 L HA 0.642 4.983 4.340 0.000 0.000 0.267 208 L C -0.242 176.508 176.870 -0.200 0.000 0.971 208 L CA 0.126 54.935 54.840 -0.051 0.000 0.857 208 L CB 1.645 43.714 42.059 0.018 0.000 1.226 208 L HN 0.848 nan 8.230 nan 0.000 0.408 209 T N 2.279 116.687 114.554 -0.243 0.000 2.831 209 T HA 0.879 5.229 4.350 0.000 0.000 0.287 209 T C -0.279 174.315 174.700 -0.177 0.000 1.070 209 T CA -0.644 61.237 62.100 -0.364 0.000 1.010 209 T CB 1.807 70.285 68.868 -0.650 0.000 1.264 209 T HN 0.753 nan 8.240 nan 0.000 0.532 210 I N -2.235 118.238 120.570 -0.161 0.000 2.894 210 I HA 0.853 5.023 4.170 0.000 0.000 0.302 210 I C -0.692 175.527 176.117 0.170 0.000 1.188 210 I CA -1.844 59.469 61.300 0.021 0.000 1.014 210 I CB 1.894 39.855 38.000 -0.065 0.000 1.242 210 I HN 0.914 nan 8.210 nan 0.000 0.430 211 A N 3.283 126.273 122.820 0.284 0.000 2.320 211 A HA 0.743 5.063 4.320 0.000 0.000 0.287 211 A C 0.116 177.891 177.584 0.317 0.000 1.181 211 A CA -0.083 52.148 52.037 0.324 0.000 0.831 211 A CB 0.205 19.393 19.000 0.312 0.000 1.102 211 A HN 0.947 nan 8.150 nan 0.000 0.513 212 S N 2.586 118.501 115.700 0.358 0.000 2.638 212 S HA 0.825 5.295 4.470 0.000 0.000 0.302 212 S C -3.091 171.749 174.600 0.400 0.000 1.096 212 S CA -1.708 56.769 58.200 0.461 0.000 0.953 212 S CB 1.877 65.511 63.200 0.723 0.000 1.107 212 S HN 0.524 nan 8.310 nan 0.000 0.503 213 P HA 0.262 nan 4.420 nan 0.000 0.276 213 P C 0.169 177.692 177.300 0.372 0.000 1.253 213 P CA -0.235 63.021 63.100 0.261 0.000 0.766 213 P CB 1.159 32.847 31.700 -0.020 0.000 0.845 214 A N 3.843 126.800 122.820 0.229 0.000 2.178 214 A HA 0.236 4.556 4.320 0.000 0.000 0.211 214 A C 1.349 179.130 177.584 0.327 0.000 1.157 214 A CA 0.490 52.722 52.037 0.326 0.000 0.780 214 A CB -0.600 18.608 19.000 0.346 0.000 0.828 214 A HN 0.602 nan 8.150 nan 0.000 0.476 215 G N 0.340 109.151 108.800 0.019 0.000 2.364 215 G HA2 0.419 4.380 3.960 0.000 0.000 0.267 215 G HA3 0.419 4.380 3.960 0.000 0.000 0.267 215 G C -1.502 173.126 174.900 -0.454 0.000 1.233 215 G CA -0.892 44.124 45.100 -0.139 0.000 0.885 215 G HN 0.067 nan 8.290 nan 0.000 0.490 216 P HA -0.170 nan 4.420 nan 0.000 0.216 216 P C 1.718 178.613 177.300 -0.675 0.000 1.153 216 P CA 1.089 63.515 63.100 -1.122 0.000 0.858 216 P CB 0.278 31.717 31.700 -0.435 0.000 0.789 217 Q N -1.290 118.315 119.800 -0.325 0.000 2.364 217 Q HA -0.159 4.181 4.340 0.000 0.000 0.209 217 Q C 1.424 177.285 176.000 -0.231 0.000 0.977 217 Q CA 1.244 56.921 55.803 -0.210 0.000 0.885 217 Q CB -0.353 28.321 28.738 -0.105 0.000 0.941 217 Q HN 0.403 nan 8.270 nan 0.000 0.464 218 N N -1.460 117.041 118.700 -0.332 0.000 2.511 218 N HA -0.063 4.677 4.740 0.000 0.000 0.190 218 N C 1.341 176.759 175.510 -0.154 0.000 1.037 218 N CA 0.606 53.479 53.050 -0.295 0.000 0.895 218 N CB -0.018 38.118 38.487 -0.584 0.000 1.149 218 N HN 0.319 nan 8.380 nan 0.000 0.437 219 Y N -0.051 120.207 120.300 -0.071 0.000 2.497 219 Y HA 0.157 4.707 4.550 0.000 0.000 0.292 219 Y C 1.167 177.025 175.900 -0.070 0.000 1.137 219 Y CA 0.444 58.520 58.100 -0.040 0.000 1.285 219 Y CB -0.378 38.091 38.460 0.016 0.000 0.991 219 Y HN -0.019 nan 8.280 nan 0.000 0.556 220 N N 1.163 119.870 118.700 0.012 0.000 2.550 220 N HA -0.073 4.667 4.740 0.000 0.000 0.186 220 N C 1.091 176.605 175.510 0.007 0.000 1.110 220 N CA 0.801 53.876 53.050 0.041 0.000 0.912 220 N CB -0.056 38.406 38.487 -0.042 0.000 0.968 220 N HN 0.599 nan 8.380 nan 0.000 0.448 221 K N 0.074 120.467 120.400 -0.012 0.000 2.262 221 K HA 0.139 4.459 4.320 0.000 0.000 0.200 221 K C 0.557 177.157 176.600 -0.000 0.000 1.049 221 K CA 0.153 56.430 56.287 -0.017 0.000 0.979 221 K CB 0.429 32.906 32.500 -0.039 0.000 0.773 221 K HN 0.107 nan 8.250 nan 0.000 0.474 222 L N 1.790 123.028 121.223 0.025 0.000 2.397 222 L HA 0.103 4.443 4.340 0.000 0.000 0.271 222 L C 0.232 177.116 176.870 0.023 0.000 1.148 222 L CA -0.295 54.570 54.840 0.042 0.000 0.825 222 L CB 0.395 42.510 42.059 0.093 0.000 1.117 222 L HN -0.203 nan 8.230 nan 0.000 0.456 223 K N 2.978 123.395 120.400 0.029 0.000 2.518 223 K HA 0.206 4.527 4.320 0.000 0.000 0.244 223 K C 1.022 177.650 176.600 0.047 0.000 1.232 223 K CA -0.045 56.257 56.287 0.024 0.000 1.189 223 K CB 0.016 32.534 32.500 0.031 0.000 1.737 223 K HN 0.518 nan 8.250 nan 0.000 0.333 224 L N 0.174 121.408 121.223 0.020 0.000 2.021 224 L HA -0.314 4.027 4.340 0.000 0.000 0.215 224 L C 2.205 179.140 176.870 0.108 0.000 1.074 224 L CA 1.811 56.682 54.840 0.052 0.000 0.760 224 L CB -0.502 41.362 42.059 -0.324 0.000 0.889 224 L HN 0.549 nan 8.230 nan 0.000 0.433 225 A N -1.267 121.559 122.820 0.010 0.000 2.014 225 A HA -0.152 4.168 4.320 0.000 0.000 0.218 225 A C 2.284 179.898 177.584 0.050 0.000 1.163 225 A CA 1.137 53.187 52.037 0.022 0.000 0.652 225 A CB -0.268 18.721 19.000 -0.018 0.000 0.808 225 A HN 0.323 nan 8.150 nan 0.000 0.449 226 E N -0.186 120.051 120.200 0.061 0.000 2.076 226 E HA -0.068 4.282 4.350 0.000 0.000 0.190 226 E C 2.026 178.704 176.600 0.129 0.000 0.979 226 E CA 0.930 57.374 56.400 0.075 0.000 0.807 226 E CB -0.268 29.489 29.700 0.096 0.000 0.761 226 E HN 0.687 nan 8.360 nan 0.000 0.454 227 M N 0.456 120.144 119.600 0.147 0.000 2.108 227 M HA -0.204 4.277 4.480 0.000 0.000 0.261 227 M C 1.961 178.344 176.300 0.137 0.000 1.066 227 M CA 1.767 57.142 55.300 0.126 0.000 1.107 227 M CB -0.327 32.245 32.600 -0.047 0.000 1.356 227 M HN -0.053 nan 8.290 nan 0.000 0.406 228 D N 0.589 121.165 120.400 0.294 0.000 2.158 228 D HA -0.176 4.464 4.640 0.000 0.000 0.197 228 D C 1.678 178.009 176.300 0.051 0.000 0.995 228 D CA 1.387 55.602 54.000 0.359 0.000 0.846 228 D CB 0.055 41.078 40.800 0.372 0.000 0.941 228 D HN 0.252 nan 8.370 nan 0.000 0.456 229 K N -1.037 119.262 120.400 -0.168 0.000 2.173 229 K HA -0.215 4.105 4.320 0.000 0.000 0.207 229 K C 1.629 177.901 176.600 -0.548 0.000 1.046 229 K CA 1.329 57.359 56.287 -0.429 0.000 0.929 229 K CB -0.274 31.804 32.500 -0.704 0.000 0.720 229 K HN 0.450 nan 8.250 nan 0.000 0.453 230 Y N 0.187 120.480 120.300 -0.011 0.000 2.497 230 Y HA 0.167 4.717 4.550 0.000 0.000 0.265 230 Y C 0.802 176.669 175.900 -0.054 0.000 1.111 230 Y CA -0.365 57.714 58.100 -0.034 0.000 1.288 230 Y CB 0.338 38.754 38.460 -0.074 0.000 1.082 230 Y HN -0.141 nan 8.280 nan 0.000 0.536 231 L N 0.476 121.702 121.223 0.006 0.000 2.343 231 L HA 0.182 4.523 4.340 0.000 0.000 0.275 231 L C 0.719 177.594 176.870 0.010 0.000 1.056 231 L CA -0.404 54.394 54.840 -0.069 0.000 0.804 231 L CB 1.217 43.100 42.059 -0.293 0.000 1.203 231 L HN 0.134 nan 8.230 nan 0.000 0.440 232 D N 1.775 122.155 120.400 -0.034 0.000 2.103 232 D HA -0.015 4.625 4.640 0.000 0.000 0.199 232 D C -0.141 176.328 176.300 0.280 0.000 0.978 232 D CA 1.759 55.806 54.000 0.079 0.000 0.829 232 D CB 0.355 41.148 40.800 -0.010 0.000 0.981 232 D HN 0.360 nan 8.370 nan 0.000 0.464 233 F N -2.824 117.176 119.950 0.083 0.000 2.926 233 F HA 0.509 5.037 4.527 0.000 0.000 0.321 233 F C -2.083 173.824 175.800 0.179 0.000 1.168 233 F CA -1.606 56.522 58.000 0.212 0.000 0.890 233 F CB 0.563 39.659 39.000 0.160 0.000 1.357 233 F HN -0.333 nan 8.300 nan 0.000 0.468 234 W N 1.404 122.935 121.300 0.385 0.000 2.656 234 W HA 0.546 5.206 4.660 0.000 0.000 0.327 234 W C -0.945 175.771 176.519 0.328 0.000 1.041 234 W CA -0.692 56.818 57.345 0.276 0.000 1.229 234 W CB 1.711 31.319 29.460 0.247 0.000 1.397 234 W HN 0.312 nan 8.180 nan 0.000 0.479 235 N N 3.981 122.976 118.700 0.493 0.000 2.699 235 N HA 0.180 4.920 4.740 0.000 0.000 0.232 235 N C -1.153 174.534 175.510 0.295 0.000 1.027 235 N CA -0.589 52.710 53.050 0.415 0.000 0.920 235 N CB 1.447 40.234 38.487 0.500 0.000 1.148 235 N HN 0.325 nan 8.380 nan 0.000 0.509 236 L N 2.501 123.824 121.223 0.168 0.000 2.433 236 L HA 0.212 4.552 4.340 0.000 0.000 0.275 236 L C 0.433 177.230 176.870 -0.122 0.000 1.128 236 L CA 0.279 55.127 54.840 0.013 0.000 0.875 236 L CB 0.226 42.184 42.059 -0.168 0.000 1.171 236 L HN 0.396 nan 8.230 nan 0.000 0.463 237 M N 6.433 125.904 119.600 -0.215 0.000 3.011 237 M HA 0.220 4.700 4.480 0.000 0.000 0.292 237 M C 0.649 176.426 176.300 -0.873 0.000 1.440 237 M CA -0.026 54.793 55.300 -0.801 0.000 1.552 237 M CB 0.143 32.429 32.600 -0.524 0.000 1.187 237 M HN 0.773 nan 8.290 nan 0.000 0.520 238 A N 3.976 126.352 122.820 -0.740 0.000 3.118 238 A HA 0.431 4.751 4.320 0.000 0.000 0.256 238 A C -0.754 176.341 177.584 -0.814 0.000 1.667 238 A CA -0.209 51.579 52.037 -0.415 0.000 1.338 238 A CB -0.865 18.044 19.000 -0.153 0.000 1.127 238 A HN 0.758 nan 8.150 nan 0.000 0.634 239 Y N -4.588 115.177 120.300 -0.892 0.000 2.818 239 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 239 Y C -0.396 175.166 175.900 -0.563 0.000 1.283 239 Y CA -1.871 55.703 58.100 -0.876 0.000 1.075 239 Y CB 0.083 38.334 38.460 -0.349 0.000 1.370 239 Y HN 0.185 nan 8.280 nan 0.000 0.448 240 D N -0.178 120.280 120.400 0.098 0.000 2.772 240 D HA -0.176 4.464 4.640 0.000 0.000 0.233 240 D C 0.209 176.741 176.300 0.386 0.000 1.143 240 D CA 1.029 55.212 54.000 0.305 0.000 0.700 240 D CB -1.256 39.693 40.800 0.249 0.000 1.076 240 D HN 0.480 nan 8.370 nan 0.000 0.430 241 F N 0.231 120.335 119.950 0.257 0.000 2.367 241 F HA 0.065 4.592 4.527 0.000 0.000 0.298 241 F C 1.823 177.906 175.800 0.471 0.000 1.094 241 F CA 0.630 58.760 58.000 0.217 0.000 1.409 241 F CB -0.218 38.954 39.000 0.286 0.000 1.064 241 F HN 0.048 nan 8.300 nan 0.000 0.528 242 S N -1.342 114.698 115.700 0.568 0.000 2.569 242 S HA 0.881 5.351 4.470 0.000 0.000 0.280 242 S C -0.334 174.154 174.600 -0.187 0.000 1.111 242 S CA -0.122 58.259 58.200 0.301 0.000 0.887 242 S CB 2.497 65.866 63.200 0.283 0.000 1.095 242 S HN 0.406 nan 8.310 nan 0.000 0.476 243 G N 0.683 108.863 108.800 -1.032 0.000 2.325 243 G HA2 0.408 4.368 3.960 0.000 0.000 0.295 243 G HA3 0.408 4.368 3.960 0.000 0.000 0.295 243 G C 0.504 174.635 174.900 -1.281 0.000 1.274 243 G CA 0.064 44.279 45.100 -1.476 0.000 0.857 243 G HN 1.506 nan 8.290 nan 0.000 0.499 244 S N -0.995 114.289 115.700 -0.694 0.000 2.413 244 S HA -0.261 4.209 4.470 0.000 0.000 0.237 244 S C 2.023 176.738 174.600 0.192 0.000 1.044 244 S CA 2.623 60.808 58.200 -0.025 0.000 1.024 244 S CB -0.887 62.381 63.200 0.113 0.000 0.829 244 S HN 1.321 nan 8.310 nan 0.000 0.475 245 W N 2.117 123.550 121.300 0.222 0.000 2.611 245 W HA 0.343 5.004 4.660 0.000 0.000 0.251 245 W C -0.028 176.638 176.519 0.245 0.000 1.265 245 W CA 0.040 57.498 57.345 0.190 0.000 1.295 245 W CB -0.534 28.998 29.460 0.120 0.000 1.129 245 W HN 0.029 nan 8.180 nan 0.000 0.630 246 D N 0.683 121.168 120.400 0.141 0.000 2.437 246 D HA 0.155 4.795 4.640 0.000 0.000 0.259 246 D C 0.562 177.073 176.300 0.352 0.000 1.118 246 D CA -0.489 53.666 54.000 0.260 0.000 1.017 246 D CB 1.415 42.305 40.800 0.151 0.000 1.120 246 D HN -0.067 nan 8.370 nan 0.000 0.541 247 K N -0.584 119.960 120.400 0.239 0.000 2.354 247 K HA 0.225 4.545 4.320 0.000 0.000 0.194 247 K C -0.086 176.632 176.600 0.196 0.000 1.045 247 K CA 0.073 56.426 56.287 0.110 0.000 1.026 247 K CB 0.996 33.512 32.500 0.027 0.000 0.866 247 K HN 0.022 nan 8.250 nan 0.000 0.530 248 V N 1.533 121.581 119.914 0.224 0.000 2.769 248 V HA 0.166 4.287 4.120 0.000 0.000 0.312 248 V C -0.616 175.352 176.094 -0.210 0.000 1.061 248 V CA -0.954 61.386 62.300 0.067 0.000 0.931 248 V CB 2.008 33.807 31.823 -0.041 0.000 1.010 248 V HN 0.262 nan 8.190 nan 0.000 0.433 249 S N 3.395 118.747 115.700 -0.580 0.000 2.533 249 S HA 0.669 5.139 4.470 0.000 0.000 0.282 249 S C 0.140 174.123 174.600 -1.028 0.000 1.304 249 S CA 0.103 57.355 58.200 -1.579 0.000 1.063 249 S CB 1.153 63.474 63.200 -1.466 0.000 0.881 249 S HN 1.237 nan 8.310 nan 0.000 0.493 250 G N 1.072 109.302 108.800 -0.950 0.000 3.015 250 G HA2 0.564 4.524 3.960 0.000 0.000 0.281 250 G HA3 0.564 4.524 3.960 0.000 0.000 0.281 250 G C -1.583 173.145 174.900 -0.287 0.000 1.386 250 G CA -1.073 43.748 45.100 -0.466 0.000 0.959 250 G HN 0.842 nan 8.290 nan 0.000 0.522 251 H N -0.016 119.080 119.070 0.043 0.000 2.580 251 H HA 0.281 4.837 4.556 0.000 0.000 0.322 251 H C 1.282 176.768 175.328 0.262 0.000 1.082 251 H CA -0.220 55.914 56.048 0.143 0.000 1.383 251 H CB 1.784 31.633 29.762 0.146 0.000 1.450 251 H HN 0.494 nan 8.280 nan 0.000 0.505 252 M N 0.897 120.701 119.600 0.340 0.000 2.441 252 M HA 0.142 4.622 4.480 0.000 0.000 0.244 252 M C 0.178 176.508 176.300 0.049 0.000 1.122 252 M CA 0.626 56.096 55.300 0.282 0.000 1.041 252 M CB 0.726 33.449 32.600 0.205 0.000 1.438 252 M HN 0.324 nan 8.290 nan 0.000 0.484 253 S N -0.441 115.289 115.700 0.050 0.000 3.022 253 S HA 0.253 4.724 4.470 0.000 0.000 0.247 253 S C -0.545 174.114 174.600 0.097 0.000 0.845 253 S CA -0.980 57.086 58.200 -0.224 0.000 1.104 253 S CB -1.346 61.746 63.200 -0.180 0.000 1.228 253 S HN 0.624 nan 8.310 nan 0.000 0.532 254 N N 1.020 119.914 118.700 0.323 0.000 2.479 254 N HA 0.167 4.907 4.740 0.000 0.000 0.257 254 N C 1.001 176.558 175.510 0.079 0.000 1.232 254 N CA -0.394 52.742 53.050 0.143 0.000 0.920 254 N CB 1.144 39.696 38.487 0.108 0.000 1.105 254 N HN 0.011 nan 8.380 nan 0.000 0.444 255 V N 0.752 120.573 119.914 -0.156 0.000 2.302 255 V HA 0.028 4.148 4.120 0.000 0.000 0.243 255 V C 0.440 176.197 176.094 -0.562 0.000 1.036 255 V CA 1.272 63.268 62.300 -0.507 0.000 1.020 255 V CB -0.648 30.694 31.823 -0.802 0.000 0.657 255 V HN 0.561 nan 8.190 nan 0.000 0.453 256 F N -0.592 119.309 119.950 -0.082 0.000 2.522 256 F HA 0.537 5.064 4.527 0.000 0.000 0.324 256 F C -2.479 173.306 175.800 -0.025 0.000 1.077 256 F CA -2.846 55.123 58.000 -0.050 0.000 0.944 256 F CB 1.183 40.163 39.000 -0.033 0.000 1.175 256 F HN -0.129 nan 8.300 nan 0.000 0.468 257 P HA -0.018 nan 4.420 nan 0.000 0.268 257 P C -0.590 176.765 177.300 0.091 0.000 1.204 257 P CA -0.049 63.110 63.100 0.099 0.000 0.768 257 P CB 0.828 32.562 31.700 0.057 0.000 0.842 258 S N 1.884 117.631 115.700 0.079 0.000 2.430 258 S HA 0.112 4.582 4.470 0.000 0.000 0.282 258 S C 1.312 175.930 174.600 0.030 0.000 1.186 258 S CA -0.141 58.097 58.200 0.063 0.000 1.060 258 S CB -0.460 62.795 63.200 0.092 0.000 0.966 258 S HN 0.502 nan 8.310 nan 0.000 0.501 259 T N 1.841 116.404 114.554 0.014 0.000 2.942 259 T HA -0.103 4.247 4.350 0.000 0.000 0.265 259 T C 2.138 176.837 174.700 -0.001 0.000 1.062 259 T CA 1.335 63.435 62.100 -0.000 0.000 1.139 259 T CB -0.854 68.008 68.868 -0.011 0.000 0.883 259 T HN 0.757 nan 8.240 nan 0.000 0.468 260 T N -0.230 114.327 114.554 0.005 0.000 2.812 260 T HA 0.016 4.366 4.350 0.000 0.000 0.264 260 T C 1.155 175.855 174.700 0.000 0.000 1.042 260 T CA 0.729 62.831 62.100 0.002 0.000 1.140 260 T CB -0.267 68.605 68.868 0.007 0.000 0.870 260 T HN 0.417 nan 8.240 nan 0.000 0.445 261 K N 1.292 121.697 120.400 0.009 0.000 2.954 261 K HA 0.370 4.690 4.320 0.000 0.000 0.171 261 K C -2.431 174.166 176.600 -0.005 0.000 1.079 261 K CA -2.095 54.190 56.287 -0.002 0.000 0.908 261 K CB 1.423 33.926 32.500 0.006 0.000 1.142 261 K HN 0.044 nan 8.250 nan 0.000 0.613 262 P HA -0.281 nan 4.420 nan 0.000 0.216 262 P C 0.937 178.213 177.300 -0.040 0.000 1.154 262 P CA 1.296 64.381 63.100 -0.024 0.000 0.865 262 P CB 0.217 31.898 31.700 -0.033 0.000 0.789 263 E N 0.180 120.349 120.200 -0.051 0.000 2.265 263 E HA -0.158 4.192 4.350 0.000 0.000 0.196 263 E C 1.597 178.138 176.600 -0.099 0.000 0.996 263 E CA 1.875 58.233 56.400 -0.070 0.000 0.832 263 E CB -1.173 28.484 29.700 -0.072 0.000 0.756 263 E HN 0.367 nan 8.360 nan 0.000 0.491 264 S N 0.548 116.188 115.700 -0.100 0.000 2.527 264 S HA -0.022 4.448 4.470 0.000 0.000 0.222 264 S C 1.175 175.747 174.600 -0.046 0.000 0.985 264 S CA 0.592 58.683 58.200 -0.181 0.000 0.921 264 S CB -0.420 62.665 63.200 -0.192 0.000 0.772 264 S HN 0.316 nan 8.310 nan 0.000 0.529 265 T N -0.614 113.966 114.554 0.044 0.000 3.410 265 T HA 0.455 4.805 4.350 0.000 0.000 0.328 265 T C -1.833 172.861 174.700 -0.010 0.000 1.567 265 T CA -1.429 60.737 62.100 0.109 0.000 1.626 265 T CB 1.380 70.340 68.868 0.153 0.000 0.939 265 T HN 0.011 nan 8.240 nan 0.000 0.656 266 P HA 0.002 nan 4.420 nan 0.000 0.219 266 P C -0.152 176.741 177.300 -0.677 0.000 1.146 266 P CA 0.790 63.728 63.100 -0.270 0.000 0.808 266 P CB 0.053 31.695 31.700 -0.097 0.000 0.779 267 F N -0.774 119.053 119.950 -0.205 0.000 2.764 267 F HA 0.521 5.048 4.527 0.000 0.000 0.347 267 F C 0.194 175.664 175.800 -0.550 0.000 1.151 267 F CA -0.495 57.185 58.000 -0.532 0.000 1.021 267 F CB 1.409 39.736 39.000 -1.121 0.000 1.438 267 F HN -0.270 nan 8.300 nan 0.000 0.516 268 S N -1.542 113.859 115.700 -0.498 0.000 2.578 268 S HA 0.274 4.744 4.470 0.000 0.000 0.285 268 S C -0.395 174.109 174.600 -0.159 0.000 1.126 268 S CA -0.548 57.521 58.200 -0.218 0.000 0.878 268 S CB 1.095 64.243 63.200 -0.087 0.000 1.091 268 S HN 0.458 nan 8.310 nan 0.000 0.450 269 S N 1.749 117.460 115.700 0.019 0.000 2.368 269 S HA -0.227 4.244 4.470 0.000 0.000 0.226 269 S C 1.419 175.926 174.600 -0.156 0.000 1.044 269 S CA 2.119 60.296 58.200 -0.038 0.000 1.062 269 S CB -0.869 62.186 63.200 -0.241 0.000 0.931 269 S HN 0.950 nan 8.310 nan 0.000 0.440 270 D N 1.088 121.312 120.400 -0.293 0.000 2.133 270 D HA -0.201 4.439 4.640 0.000 0.000 0.195 270 D C 1.921 178.228 176.300 0.012 0.000 0.997 270 D CA 1.542 55.457 54.000 -0.141 0.000 0.840 270 D CB -0.126 40.564 40.800 -0.183 0.000 0.947 270 D HN 0.204 nan 8.370 nan 0.000 0.452 271 K N 0.543 120.950 120.400 0.011 0.000 2.032 271 K HA -0.061 4.260 4.320 0.000 0.000 0.209 271 K C 1.834 178.484 176.600 0.083 0.000 1.048 271 K CA 1.757 58.085 56.287 0.068 0.000 0.927 271 K CB -0.917 31.620 32.500 0.062 0.000 0.712 271 K HN 0.157 nan 8.250 nan 0.000 0.441 272 A N 0.203 123.061 122.820 0.062 0.000 1.865 272 A HA -0.122 4.198 4.320 0.000 0.000 0.217 272 A C 2.387 179.830 177.584 -0.236 0.000 1.191 272 A CA 2.104 54.099 52.037 -0.070 0.000 0.623 272 A CB -0.976 18.008 19.000 -0.028 0.000 0.826 272 A HN 0.131 nan 8.150 nan 0.000 0.444 273 V N 1.636 121.438 119.914 -0.186 0.000 2.233 273 V HA -0.325 3.795 4.120 0.000 0.000 0.247 273 V C 2.603 178.655 176.094 -0.070 0.000 1.050 273 V CA 2.530 64.726 62.300 -0.174 0.000 1.010 273 V CB -0.939 30.878 31.823 -0.009 0.000 0.637 273 V HN 0.864 nan 8.190 nan 0.000 0.444 274 K N -0.086 120.314 120.400 -0.000 0.000 2.283 274 K HA -0.195 4.125 4.320 0.000 0.000 0.202 274 K C 1.451 178.048 176.600 -0.004 0.000 1.048 274 K CA 1.938 58.232 56.287 0.011 0.000 0.948 274 K CB -0.362 32.169 32.500 0.051 0.000 0.742 274 K HN 0.352 nan 8.250 nan 0.000 0.458 275 D N 0.410 120.798 120.400 -0.020 0.000 2.149 275 D HA -0.085 4.555 4.640 0.000 0.000 0.201 275 D C 1.541 177.780 176.300 -0.101 0.000 0.972 275 D CA 0.874 54.848 54.000 -0.043 0.000 0.835 275 D CB -0.159 40.614 40.800 -0.045 0.000 0.966 275 D HN 0.212 nan 8.370 nan 0.000 0.476 276 Y N 0.747 120.819 120.300 -0.380 0.000 2.200 276 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 276 Y C 2.303 178.032 175.900 -0.284 0.000 1.137 276 Y CA 0.444 58.301 58.100 -0.404 0.000 1.163 276 Y CB -0.479 37.687 38.460 -0.490 0.000 0.988 276 Y HN 0.002 nan 8.280 nan 0.000 0.518 277 I N -0.462 120.085 120.570 -0.039 0.000 2.202 277 I HA -0.300 3.870 4.170 0.000 0.000 0.242 277 I C 2.144 178.229 176.117 -0.053 0.000 1.091 277 I CA 1.387 62.655 61.300 -0.054 0.000 1.368 277 I CB -0.320 37.656 38.000 -0.040 0.000 1.058 277 I HN 0.035 nan 8.210 nan 0.000 0.410 278 K N 0.920 121.296 120.400 -0.041 0.000 2.147 278 K HA -0.116 4.205 4.320 0.000 0.000 0.205 278 K C 2.092 178.661 176.600 -0.051 0.000 1.049 278 K CA 1.401 57.668 56.287 -0.034 0.000 0.936 278 K CB -0.251 32.239 32.500 -0.016 0.000 0.722 278 K HN 0.321 nan 8.250 nan 0.000 0.446 279 A N -0.304 122.464 122.820 -0.086 0.000 2.067 279 A HA 0.082 4.402 4.320 0.000 0.000 0.219 279 A C 1.488 179.010 177.584 -0.103 0.000 1.158 279 A CA 1.371 53.342 52.037 -0.111 0.000 0.661 279 A CB -0.317 18.562 19.000 -0.202 0.000 0.801 279 A HN 0.416 nan 8.150 nan 0.000 0.452 280 G N -2.405 106.334 108.800 -0.101 0.000 2.148 280 G HA2 -0.082 3.878 3.960 0.000 0.000 0.157 280 G HA3 -0.082 3.878 3.960 0.000 0.000 0.157 280 G C -0.037 174.807 174.900 -0.093 0.000 1.012 280 G CA -0.098 44.956 45.100 -0.077 0.000 0.677 280 G HN 0.668 nan 8.290 nan 0.000 0.506 281 V N 1.784 121.604 119.914 -0.157 0.000 2.498 281 V HA 0.403 4.523 4.120 0.000 0.000 0.279 281 V C -1.520 174.514 176.094 -0.100 0.000 1.048 281 V CA -1.412 60.778 62.300 -0.183 0.000 0.967 281 V CB 1.391 32.942 31.823 -0.453 0.000 0.988 281 V HN 0.118 nan 8.190 nan 0.000 0.473 282 P HA 0.032 nan 4.420 nan 0.000 0.260 282 P C 0.586 177.873 177.300 -0.022 0.000 1.185 282 P CA 0.299 63.390 63.100 -0.015 0.000 0.763 282 P CB 0.687 32.401 31.700 0.023 0.000 0.776 283 A N 5.201 128.005 122.820 -0.028 0.000 1.940 283 A HA -0.240 4.080 4.320 0.000 0.000 0.219 283 A C 1.895 179.484 177.584 0.008 0.000 1.176 283 A CA 1.888 53.908 52.037 -0.028 0.000 0.631 283 A CB -1.152 17.827 19.000 -0.034 0.000 0.814 283 A HN 0.704 nan 8.150 nan 0.000 0.446 284 N N -0.150 118.563 118.700 0.021 0.000 2.519 284 N HA -0.151 4.589 4.740 0.000 0.000 0.186 284 N C 1.037 176.593 175.510 0.078 0.000 1.062 284 N CA 1.335 54.408 53.050 0.039 0.000 0.910 284 N CB -0.255 38.238 38.487 0.011 0.000 0.958 284 N HN 0.565 nan 8.380 nan 0.000 0.445 285 K N 0.225 120.692 120.400 0.111 0.000 2.374 285 K HA 0.294 4.614 4.320 0.000 0.000 0.196 285 K C 0.192 176.963 176.600 0.285 0.000 1.023 285 K CA 0.011 56.440 56.287 0.236 0.000 1.103 285 K CB 0.656 33.337 32.500 0.303 0.000 0.848 285 K HN 0.229 nan 8.250 nan 0.000 0.528 286 I N 2.228 122.873 120.570 0.125 0.000 2.301 286 I HA 0.106 4.277 4.170 0.000 0.000 0.292 286 I C -0.345 175.825 176.117 0.088 0.000 1.046 286 I CA -0.766 60.582 61.300 0.081 0.000 1.282 286 I CB 1.197 39.140 38.000 -0.095 0.000 1.409 286 I HN -0.289 nan 8.210 nan 0.000 0.484 287 V N 7.201 127.201 119.914 0.144 0.000 2.383 287 V HA 0.185 4.306 4.120 0.000 0.000 0.275 287 V C 0.266 176.377 176.094 0.029 0.000 1.036 287 V CA -0.646 61.697 62.300 0.073 0.000 0.889 287 V CB 1.808 33.686 31.823 0.091 0.000 0.985 287 V HN 0.512 nan 8.190 nan 0.000 0.459 288 L N 5.719 126.916 121.223 -0.044 0.000 2.385 288 L HA 0.433 4.773 4.340 0.000 0.000 0.281 288 L C 0.845 177.630 176.870 -0.141 0.000 1.106 288 L CA 0.455 55.243 54.840 -0.087 0.000 0.856 288 L CB 0.363 42.379 42.059 -0.072 0.000 1.186 288 L HN 0.792 nan 8.230 nan 0.000 0.453 289 G N 6.344 115.093 108.800 -0.084 0.000 2.365 289 G HA2 0.381 4.341 3.960 0.000 0.000 0.249 289 G HA3 0.381 4.341 3.960 0.000 0.000 0.249 289 G C -0.367 174.566 174.900 0.055 0.000 1.288 289 G CA -0.446 44.665 45.100 0.019 0.000 0.887 289 G HN 0.712 nan 8.290 nan 0.000 0.524 290 M N 4.040 123.667 119.600 0.044 0.000 2.393 290 M HA 0.333 4.814 4.480 0.000 0.000 0.299 290 M C -2.399 173.968 176.300 0.112 0.000 1.103 290 M CA -1.959 53.361 55.300 0.034 0.000 0.910 290 M CB 3.576 36.083 32.600 -0.156 0.000 1.659 290 M HN 0.306 nan 8.290 nan 0.000 0.445 291 P HA 0.210 nan 4.420 nan 0.000 0.278 291 P C -0.656 176.588 177.300 -0.093 0.000 1.238 291 P CA -0.235 62.654 63.100 -0.352 0.000 0.794 291 P CB 1.023 32.179 31.700 -0.907 0.000 0.955 292 L N 2.472 123.741 121.223 0.078 0.000 2.965 292 L HA 0.240 4.580 4.340 0.000 0.000 0.254 292 L C 0.139 177.169 176.870 0.266 0.000 1.220 292 L CA -0.356 54.582 54.840 0.163 0.000 1.023 292 L CB -0.501 41.684 42.059 0.210 0.000 1.355 292 L HN 0.461 nan 8.230 nan 0.000 0.545 293 Y N -2.455 117.963 120.300 0.196 0.000 2.665 293 Y HA 0.909 5.459 4.550 0.000 0.000 0.336 293 Y C -0.034 176.003 175.900 0.227 0.000 1.085 293 Y CA -1.535 56.695 58.100 0.216 0.000 1.096 293 Y CB 1.081 39.656 38.460 0.191 0.000 1.301 293 Y HN -0.164 nan 8.280 nan 0.000 0.493 294 G N 0.789 109.801 108.800 0.353 0.000 2.638 294 G HA2 0.610 4.570 3.960 0.000 0.000 0.302 294 G HA3 0.610 4.570 3.960 0.000 0.000 0.302 294 G C -1.756 173.345 174.900 0.335 0.000 1.365 294 G CA -1.479 43.800 45.100 0.299 0.000 0.987 294 G HN 0.626 nan 8.290 nan 0.000 0.495 295 R N 0.579 121.194 120.500 0.192 0.000 2.265 295 R HA 0.611 4.951 4.340 0.000 0.000 0.319 295 R C 0.156 176.279 176.300 -0.295 0.000 1.006 295 R CA -0.356 55.727 56.100 -0.028 0.000 0.880 295 R CB 1.840 32.060 30.300 -0.133 0.000 1.077 295 R HN 0.620 nan 8.270 nan 0.000 0.454 296 A N 3.354 125.956 122.820 -0.363 0.000 2.279 296 A HA 0.721 5.041 4.320 0.000 0.000 0.303 296 A C -0.893 176.096 177.584 -0.991 0.000 1.108 296 A CA -0.325 51.395 52.037 -0.529 0.000 0.830 296 A CB 0.523 19.436 19.000 -0.145 0.000 1.106 296 A HN 0.609 nan 8.150 nan 0.000 0.493 297 F N -0.255 119.432 119.950 -0.439 0.000 2.561 297 F HA 0.612 5.139 4.527 0.000 0.000 0.313 297 F C 0.445 176.270 175.800 0.043 0.000 1.126 297 F CA -0.271 57.547 58.000 -0.304 0.000 0.918 297 F CB 2.221 40.890 39.000 -0.552 0.000 1.199 297 F HN 0.747 nan 8.300 nan 0.000 0.444 298 A N 0.980 124.125 122.820 0.541 0.000 2.311 298 A HA 0.718 5.038 4.320 0.000 0.000 0.334 298 A C 0.117 177.962 177.584 0.434 0.000 1.139 298 A CA -0.682 51.703 52.037 0.580 0.000 0.830 298 A CB 0.616 19.904 19.000 0.479 0.000 1.234 298 A HN 1.034 nan 8.150 nan 0.000 0.483 299 S N 0.133 116.031 115.700 0.329 0.000 3.572 299 S HA -0.122 4.348 4.470 0.000 0.000 0.394 299 S C 0.191 174.936 174.600 0.242 0.000 0.923 299 S CA 1.051 59.391 58.200 0.234 0.000 1.291 299 S CB -2.006 61.291 63.200 0.163 0.000 0.914 299 S HN 1.409 nan 8.310 nan 0.000 0.545 300 T N -0.835 113.888 114.554 0.282 0.000 2.916 300 T HA 0.546 4.896 4.350 0.000 0.000 0.292 300 T C 0.517 175.322 174.700 0.175 0.000 1.055 300 T CA -1.016 61.205 62.100 0.202 0.000 1.009 300 T CB 1.751 70.721 68.868 0.170 0.000 1.118 300 T HN 0.010 nan 8.240 nan 0.000 0.497 301 D N 0.465 120.858 120.400 -0.012 0.000 2.259 301 D HA 0.318 4.958 4.640 0.000 0.000 0.216 301 D C 1.146 177.122 176.300 -0.539 0.000 0.961 301 D CA 1.073 55.012 54.000 -0.101 0.000 0.878 301 D CB 0.361 41.106 40.800 -0.092 0.000 1.009 301 D HN 0.849 nan 8.370 nan 0.000 0.490 302 G N -0.073 108.416 108.800 -0.517 0.000 2.341 302 G HA2 0.260 4.220 3.960 0.000 0.000 0.299 302 G HA3 0.260 4.220 3.960 0.000 0.000 0.299 302 G C -1.473 173.088 174.900 -0.566 0.000 1.274 302 G CA -0.840 43.808 45.100 -0.752 0.000 0.853 302 G HN 0.047 nan 8.290 nan 0.000 0.493 303 I N 1.497 121.658 120.570 -0.682 0.000 2.775 303 I HA 0.368 4.539 4.170 0.000 0.000 0.290 303 I C 1.615 177.473 176.117 -0.432 0.000 1.203 303 I CA 2.357 63.253 61.300 -0.674 0.000 1.433 303 I CB 0.877 38.408 38.000 -0.782 0.000 1.354 303 I HN 2.149 nan 8.210 nan 0.000 0.579 304 G N 3.314 111.857 108.800 -0.428 0.000 2.179 304 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 304 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 304 G C 0.399 175.176 174.900 -0.205 0.000 0.977 304 G CA 0.540 45.473 45.100 -0.277 0.000 0.641 304 G HN 1.045 nan 8.290 nan 0.000 0.533 305 T N -1.011 113.412 114.554 -0.219 0.000 2.936 305 T HA 0.727 5.077 4.350 0.000 0.000 0.282 305 T C 0.753 175.420 174.700 -0.055 0.000 1.003 305 T CA 0.519 62.544 62.100 -0.125 0.000 1.005 305 T CB 1.640 70.434 68.868 -0.123 0.000 1.097 305 T HN 1.306 nan 8.240 nan 0.000 0.532 306 S N 0.604 116.304 115.700 0.001 0.000 2.585 306 S HA 0.584 5.054 4.470 0.000 0.000 0.273 306 S C -0.353 174.337 174.600 0.150 0.000 1.339 306 S CA -0.929 57.306 58.200 0.059 0.000 1.028 306 S CB -0.416 62.773 63.200 -0.019 0.000 0.906 306 S HN 0.898 nan 8.310 nan 0.000 0.528 307 F N -0.968 118.980 119.950 -0.005 0.000 2.629 307 F HA 0.809 5.336 4.527 0.000 0.000 0.316 307 F C -0.909 174.940 175.800 0.083 0.000 1.081 307 F CA -1.306 56.734 58.000 0.067 0.000 0.954 307 F CB 1.697 40.783 39.000 0.144 0.000 1.337 307 F HN 0.598 nan 8.300 nan 0.000 0.474 308 N N 0.675 119.368 118.700 -0.013 0.000 2.500 308 N HA 0.570 5.310 4.740 0.000 0.000 0.291 308 N C -0.547 175.032 175.510 0.115 0.000 1.092 308 N CA 0.503 53.483 53.050 -0.116 0.000 0.890 308 N CB 1.895 40.355 38.487 -0.045 0.000 1.466 308 N HN 1.400 nan 8.380 nan 0.000 0.507 309 G N 0.572 109.456 108.800 0.139 0.000 2.730 309 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 309 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 309 G C 0.219 175.371 174.900 0.420 0.000 1.343 309 G CA -0.267 44.977 45.100 0.241 0.000 0.826 309 G HN 1.350 nan 8.290 nan 0.000 0.582 310 V N -1.687 118.414 119.914 0.311 0.000 3.398 310 V HA 0.703 4.823 4.120 0.000 0.000 0.298 310 V C 1.775 178.123 176.094 0.423 0.000 1.496 310 V CA 1.304 63.763 62.300 0.266 0.000 1.044 310 V CB -0.112 31.748 31.823 0.063 0.000 0.880 310 V HN 3.045 nan 8.190 nan 0.000 0.443 311 G N 0.534 109.543 108.800 0.349 0.000 2.593 311 G HA2 0.120 4.080 3.960 0.000 0.000 0.237 311 G HA3 0.120 4.080 3.960 0.000 0.000 0.237 311 G C 0.435 175.450 174.900 0.192 0.000 1.312 311 G CA 0.013 45.278 45.100 0.276 0.000 0.896 311 G HN 1.435 nan 8.290 nan 0.000 0.574 312 G N -1.194 107.727 108.800 0.202 0.000 2.624 312 G HA2 0.868 4.828 3.960 0.000 0.000 0.217 312 G HA3 0.868 4.828 3.960 0.000 0.000 0.217 312 G C 0.632 175.265 174.900 -0.446 0.000 1.506 312 G CA 0.757 45.843 45.100 -0.025 0.000 1.072 312 G HN 2.341 nan 8.290 nan 0.000 0.568 313 G N -3.114 104.967 108.800 -1.198 0.000 2.441 313 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 313 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 313 G C 0.436 174.421 174.900 -1.525 0.000 1.393 313 G CA 0.683 44.592 45.100 -1.985 0.000 0.796 313 G HN 0.602 nan 8.290 nan 0.000 0.494 314 S N -1.228 113.864 115.700 -1.012 0.000 2.414 314 S HA 0.057 4.527 4.470 0.000 0.000 0.227 314 S C 1.118 175.018 174.600 -1.167 0.000 1.022 314 S CA 1.574 59.292 58.200 -0.804 0.000 0.958 314 S CB -0.052 62.853 63.200 -0.491 0.000 0.797 314 S HN 0.591 nan 8.310 nan 0.000 0.493 315 W N 0.991 122.186 121.300 -0.176 0.000 3.377 315 W HA 0.294 4.954 4.660 0.000 0.000 0.207 315 W C 0.577 177.029 176.519 -0.112 0.000 1.070 315 W CA -0.535 56.758 57.345 -0.086 0.000 1.436 315 W CB 0.571 30.027 29.460 -0.007 0.000 0.721 315 W HN 0.112 nan 8.180 nan 0.000 0.816 316 E N 0.601 120.792 120.200 -0.015 0.000 2.445 316 E HA 0.413 4.763 4.350 0.000 0.000 0.273 316 E C -1.093 175.410 176.600 -0.162 0.000 0.961 316 E CA -0.969 55.404 56.400 -0.046 0.000 0.807 316 E CB 1.059 30.765 29.700 0.010 0.000 1.362 316 E HN -0.131 nan 8.360 nan 0.000 0.453 317 N N -0.812 117.822 118.700 -0.110 0.000 2.530 317 N HA 0.373 5.114 4.740 0.000 0.000 0.277 317 N C 0.554 176.002 175.510 -0.103 0.000 1.168 317 N CA 0.719 53.699 53.050 -0.117 0.000 0.979 317 N CB 1.054 39.522 38.487 -0.032 0.000 1.141 317 N HN 0.836 nan 8.380 nan 0.000 0.459 318 G N -0.096 108.646 108.800 -0.098 0.000 2.168 318 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 318 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 318 G C -0.327 174.508 174.900 -0.109 0.000 0.977 318 G CA 0.181 45.240 45.100 -0.069 0.000 0.659 318 G HN 0.443 nan 8.290 nan 0.000 0.533 319 V N -0.361 119.409 119.914 -0.239 0.000 2.525 319 V HA 0.718 4.839 4.120 0.000 0.000 0.299 319 V C -0.634 175.292 176.094 -0.280 0.000 1.034 319 V CA -0.888 61.358 62.300 -0.090 0.000 0.863 319 V CB 1.438 33.235 31.823 -0.044 0.000 0.999 319 V HN 0.314 nan 8.190 nan 0.000 0.423 320 W N 1.843 123.225 121.300 0.137 0.000 2.702 320 W HA 0.559 5.219 4.660 0.000 0.000 0.331 320 W C -0.203 176.402 176.519 0.143 0.000 1.049 320 W CA -0.599 56.795 57.345 0.083 0.000 1.230 320 W CB 1.257 30.728 29.460 0.019 0.000 1.408 320 W HN 0.427 nan 8.180 nan 0.000 0.492 321 D N 1.739 122.342 120.400 0.337 0.000 2.389 321 D HA -0.085 4.555 4.640 0.000 0.000 0.247 321 D C 0.855 177.281 176.300 0.209 0.000 1.128 321 D CA 0.018 54.201 54.000 0.304 0.000 0.884 321 D CB 0.676 41.635 40.800 0.265 0.000 1.194 321 D HN 0.471 nan 8.370 nan 0.000 0.441 322 Y N 3.631 123.991 120.300 0.101 0.000 2.193 322 Y HA -0.289 4.261 4.550 0.000 0.000 0.285 322 Y C 1.941 177.821 175.900 -0.034 0.000 1.166 322 Y CA 1.942 60.035 58.100 -0.012 0.000 1.181 322 Y CB 0.016 38.511 38.460 0.059 0.000 0.976 322 Y HN 0.409 nan 8.280 nan 0.000 0.520 323 K N -0.940 119.309 120.400 -0.252 0.000 2.574 323 K HA -0.091 4.229 4.320 0.000 0.000 0.193 323 K C 0.554 177.017 176.600 -0.229 0.000 1.035 323 K CA 1.432 57.524 56.287 -0.326 0.000 0.982 323 K CB -0.104 32.334 32.500 -0.104 0.000 0.795 323 K HN 0.262 nan 8.250 nan 0.000 0.491 324 D N 0.295 120.596 120.400 -0.165 0.000 2.349 324 D HA 0.084 4.724 4.640 0.000 0.000 0.214 324 D C 0.109 176.275 176.300 -0.223 0.000 1.063 324 D CA 0.357 54.285 54.000 -0.119 0.000 0.847 324 D CB 0.270 41.087 40.800 0.028 0.000 0.933 324 D HN 0.163 nan 8.370 nan 0.000 0.513 325 M N 1.655 121.037 119.600 -0.363 0.000 2.314 325 M HA 0.339 4.819 4.480 0.000 0.000 0.342 325 M C -2.355 173.765 176.300 -0.301 0.000 1.171 325 M CA -2.771 52.256 55.300 -0.456 0.000 1.098 325 M CB 0.809 32.854 32.600 -0.926 0.000 1.559 325 M HN -0.240 nan 8.290 nan 0.000 0.459 326 P HA 0.317 nan 4.420 nan 0.000 0.292 326 P C -1.238 175.993 177.300 -0.114 0.000 1.283 326 P CA -0.525 62.525 63.100 -0.082 0.000 0.835 326 P CB 0.917 32.662 31.700 0.075 0.000 1.017 327 Q N 1.283 120.992 119.800 -0.153 0.000 2.352 327 Q HA 0.109 4.449 4.340 0.000 0.000 0.260 327 Q C 0.381 176.322 176.000 -0.099 0.000 0.976 327 Q CA -0.104 55.598 55.803 -0.167 0.000 0.881 327 Q CB 0.471 29.055 28.738 -0.257 0.000 1.235 327 Q HN 0.408 nan 8.270 nan 0.000 0.419 328 Q N 0.239 119.983 119.800 -0.094 0.000 2.308 328 Q HA -0.024 4.317 4.340 0.000 0.000 0.313 328 Q C 0.754 176.717 176.000 -0.062 0.000 1.075 328 Q CA 1.193 56.956 55.803 -0.066 0.000 0.995 328 Q CB 0.163 28.863 28.738 -0.062 0.000 1.107 328 Q HN 1.017 nan 8.270 nan 0.000 0.380 329 G N 1.370 110.143 108.800 -0.044 0.000 2.159 329 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 329 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 329 G C -0.066 174.806 174.900 -0.046 0.000 0.977 329 G CA -0.026 45.048 45.100 -0.043 0.000 0.652 329 G HN 0.846 nan 8.290 nan 0.000 0.531 330 A N -0.277 122.526 122.820 -0.030 0.000 2.337 330 A HA 0.830 5.151 4.320 0.000 0.000 0.329 330 A C 0.029 177.635 177.584 0.037 0.000 1.146 330 A CA -0.074 51.959 52.037 -0.007 0.000 0.800 330 A CB 0.862 19.875 19.000 0.021 0.000 1.220 330 A HN 0.892 nan 8.150 nan 0.000 0.472 331 Q N 0.852 120.693 119.800 0.069 0.000 2.256 331 Q HA 0.634 4.974 4.340 0.000 0.000 0.257 331 Q C -0.996 175.047 176.000 0.071 0.000 0.936 331 Q CA -0.825 55.018 55.803 0.067 0.000 0.903 331 Q CB 1.772 30.553 28.738 0.071 0.000 1.263 331 Q HN 0.298 nan 8.270 nan 0.000 0.440 332 V N 2.589 122.514 119.914 0.018 0.000 2.432 332 V HA 0.335 4.455 4.120 0.000 0.000 0.275 332 V C -0.133 175.850 176.094 -0.185 0.000 1.043 332 V CA -0.423 61.842 62.300 -0.059 0.000 0.925 332 V CB 1.345 33.164 31.823 -0.007 0.000 0.985 332 V HN 0.884 nan 8.190 nan 0.000 0.466 333 T N 5.129 119.420 114.554 -0.438 0.000 2.794 333 T HA 0.455 4.805 4.350 0.000 0.000 0.280 333 T C -0.364 174.056 174.700 -0.467 0.000 0.987 333 T CA -0.501 61.291 62.100 -0.512 0.000 0.993 333 T CB 0.943 69.273 68.868 -0.895 0.000 0.939 333 T HN 0.748 nan 8.240 nan 0.000 0.449 334 E N 2.322 122.367 120.200 -0.258 0.000 2.155 334 E HA 0.346 4.696 4.350 0.000 0.000 0.264 334 E C -1.136 175.387 176.600 -0.129 0.000 0.886 334 E CA -0.792 55.498 56.400 -0.185 0.000 0.752 334 E CB 1.319 30.948 29.700 -0.117 0.000 1.133 334 E HN 0.163 nan 8.360 nan 0.000 0.414 335 L N 3.737 124.891 121.223 -0.116 0.000 2.360 335 L HA 0.170 4.510 4.340 0.000 0.000 0.265 335 L C 1.129 177.968 176.870 -0.052 0.000 1.066 335 L CA 0.349 55.147 54.840 -0.069 0.000 0.929 335 L CB 0.323 42.348 42.059 -0.057 0.000 1.306 335 L HN 0.610 nan 8.230 nan 0.000 0.434 336 E N 0.619 120.801 120.200 -0.031 0.000 2.085 336 E HA -0.246 4.105 4.350 0.000 0.000 0.194 336 E C 1.208 177.826 176.600 0.030 0.000 0.994 336 E CA 1.621 58.019 56.400 -0.004 0.000 0.801 336 E CB 0.223 29.923 29.700 0.000 0.000 0.743 336 E HN 0.739 nan 8.360 nan 0.000 0.453 337 D N 1.018 121.430 120.400 0.020 0.000 2.218 337 D HA -0.178 4.462 4.640 0.000 0.000 0.204 337 D C 1.830 178.196 176.300 0.109 0.000 0.976 337 D CA 1.058 55.076 54.000 0.030 0.000 0.853 337 D CB -0.277 40.515 40.800 -0.014 0.000 0.939 337 D HN 0.448 nan 8.370 nan 0.000 0.481 338 I N -4.140 116.492 120.570 0.104 0.000 4.018 338 I HA 0.517 4.687 4.170 0.000 0.000 0.337 338 I C 0.628 176.799 176.117 0.090 0.000 1.327 338 I CA -0.276 61.136 61.300 0.188 0.000 1.100 338 I CB 0.113 38.156 38.000 0.072 0.000 1.025 338 I HN -0.020 nan 8.210 nan 0.000 0.396 339 A N 1.615 124.462 122.820 0.046 0.000 1.978 339 A HA 0.155 4.475 4.320 0.000 0.000 0.260 339 A C 0.300 177.833 177.584 -0.085 0.000 1.340 339 A CA 0.723 52.746 52.037 -0.024 0.000 0.740 339 A CB -1.865 17.116 19.000 -0.030 0.000 1.189 339 A HN 1.418 nan 8.150 nan 0.000 0.299 340 A N 1.120 123.863 122.820 -0.127 0.000 2.520 340 A HA 0.986 5.306 4.320 0.000 0.000 0.298 340 A C -0.033 177.462 177.584 -0.148 0.000 1.051 340 A CA 0.371 52.298 52.037 -0.183 0.000 0.690 340 A CB 1.241 19.948 19.000 -0.489 0.000 1.281 340 A HN 2.308 nan 8.150 nan 0.000 0.402 341 S N -0.022 115.617 115.700 -0.101 0.000 2.651 341 S HA 0.962 5.432 4.470 0.000 0.000 0.279 341 S C -0.912 173.637 174.600 -0.084 0.000 1.148 341 S CA -0.545 57.545 58.200 -0.184 0.000 0.837 341 S CB 1.392 64.417 63.200 -0.292 0.000 1.138 341 S HN 1.973 nan 8.310 nan 0.000 0.478 342 Y N -1.720 118.458 120.300 -0.204 0.000 2.641 342 Y HA 0.770 5.320 4.550 0.000 0.000 0.333 342 Y C -0.808 175.052 175.900 -0.066 0.000 1.174 342 Y CA -1.026 56.985 58.100 -0.150 0.000 1.057 342 Y CB 0.604 39.092 38.460 0.047 0.000 1.322 342 Y HN 0.909 nan 8.280 nan 0.000 0.457 343 S N 1.244 117.158 115.700 0.358 0.000 2.608 343 S HA 0.746 5.216 4.470 0.000 0.000 0.291 343 S C -1.580 173.308 174.600 0.480 0.000 1.146 343 S CA -0.610 57.807 58.200 0.362 0.000 1.043 343 S CB 2.061 65.495 63.200 0.391 0.000 1.037 343 S HN 0.965 nan 8.310 nan 0.000 0.520 344 Y N 0.711 121.167 120.300 0.261 0.000 2.441 344 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 344 Y C -1.818 174.171 175.900 0.149 0.000 1.061 344 Y CA -0.966 57.259 58.100 0.208 0.000 1.032 344 Y CB 1.820 40.433 38.460 0.256 0.000 1.266 344 Y HN 0.816 nan 8.280 nan 0.000 0.441 345 D N 5.255 125.245 120.400 -0.684 0.000 2.427 345 D HA 0.183 4.823 4.640 0.000 0.000 0.226 345 D C 0.599 176.396 176.300 -0.837 0.000 1.076 345 D CA -0.166 53.531 54.000 -0.505 0.000 0.849 345 D CB 1.846 42.514 40.800 -0.222 0.000 1.052 345 D HN 0.673 nan 8.370 nan 0.000 0.515 346 K N 3.236 123.331 120.400 -0.508 0.000 2.103 346 K HA -0.103 4.218 4.320 0.000 0.000 0.207 346 K C 1.379 177.942 176.600 -0.062 0.000 1.048 346 K CA 1.444 57.649 56.287 -0.138 0.000 0.930 346 K CB 0.107 32.649 32.500 0.070 0.000 0.716 346 K HN 0.442 nan 8.250 nan 0.000 0.444 347 N N -0.107 118.544 118.700 -0.081 0.000 2.083 347 N HA -0.095 4.646 4.740 0.000 0.000 0.190 347 N C 1.159 176.647 175.510 -0.038 0.000 1.047 347 N CA 1.144 54.172 53.050 -0.036 0.000 0.845 347 N CB -0.080 38.385 38.487 -0.037 0.000 1.025 347 N HN 0.130 nan 8.380 nan 0.000 0.428 348 K N 1.223 121.581 120.400 -0.070 0.000 2.555 348 K HA 0.090 4.410 4.320 0.000 0.000 0.193 348 K C -0.148 176.463 176.600 0.018 0.000 1.032 348 K CA 0.153 56.415 56.287 -0.042 0.000 1.004 348 K CB 0.147 32.596 32.500 -0.084 0.000 0.804 348 K HN 0.173 nan 8.250 nan 0.000 0.496 349 R N -0.003 120.493 120.500 -0.007 0.000 3.416 349 R HA -0.229 4.111 4.340 0.000 0.000 0.263 349 R C -1.010 175.484 176.300 0.324 0.000 1.053 349 R CA 0.706 56.905 56.100 0.165 0.000 0.705 349 R CB -2.278 28.151 30.300 0.215 0.000 1.124 349 R HN 0.272 nan 8.270 nan 0.000 0.444 350 Y N 0.514 120.792 120.300 -0.037 0.000 2.341 350 Y HA 0.440 4.991 4.550 0.000 0.000 0.338 350 Y C -0.553 175.450 175.900 0.172 0.000 0.965 350 Y CA -1.508 56.645 58.100 0.089 0.000 1.108 350 Y CB 1.216 39.677 38.460 0.002 0.000 1.180 350 Y HN 0.131 nan 8.280 nan 0.000 0.458 351 L N 8.076 129.327 121.223 0.048 0.000 2.322 351 L HA 0.595 4.936 4.340 0.000 0.000 0.281 351 L C -1.302 175.537 176.870 -0.053 0.000 1.014 351 L CA -0.671 54.257 54.840 0.147 0.000 0.815 351 L CB 1.071 43.209 42.059 0.131 0.000 1.247 351 L HN 0.680 nan 8.230 nan 0.000 0.421 352 I N 3.703 124.327 120.570 0.090 0.000 2.439 352 I HA 0.162 4.332 4.170 0.000 0.000 0.283 352 I C 0.177 176.517 176.117 0.372 0.000 1.023 352 I CA -0.412 60.966 61.300 0.131 0.000 1.100 352 I CB 1.921 39.971 38.000 0.085 0.000 1.238 352 I HN 0.580 nan 8.210 nan 0.000 0.445 353 S N 7.311 123.205 115.700 0.323 0.000 2.455 353 S HA 0.485 4.955 4.470 0.000 0.000 0.278 353 S C -0.843 173.959 174.600 0.338 0.000 1.216 353 S CA -0.022 58.370 58.200 0.320 0.000 1.055 353 S CB -0.097 63.296 63.200 0.321 0.000 0.939 353 S HN 0.490 nan 8.310 nan 0.000 0.494 354 Y N 1.194 121.588 120.300 0.158 0.000 2.677 354 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 354 Y C -1.247 174.697 175.900 0.073 0.000 1.196 354 Y CA -1.480 56.676 58.100 0.093 0.000 1.059 354 Y CB 0.442 38.996 38.460 0.158 0.000 1.315 354 Y HN 0.295 nan 8.280 nan 0.000 0.455 355 D N 1.855 122.305 120.400 0.083 0.000 2.255 355 D HA 0.380 5.020 4.640 0.000 0.000 0.249 355 D C -0.015 176.296 176.300 0.018 0.000 1.078 355 D CA 0.032 54.006 54.000 -0.043 0.000 0.896 355 D CB 1.932 42.694 40.800 -0.063 0.000 1.194 355 D HN 0.757 nan 8.370 nan 0.000 0.429 356 T N -2.695 111.840 114.554 -0.032 0.000 2.923 356 T HA 0.304 4.654 4.350 0.000 0.000 0.281 356 T C 1.727 176.441 174.700 0.023 0.000 0.995 356 T CA -0.774 61.376 62.100 0.082 0.000 0.985 356 T CB 0.871 69.758 68.868 0.032 0.000 1.114 356 T HN 0.122 nan 8.240 nan 0.000 0.548 357 V N -0.720 119.235 119.914 0.069 0.000 2.392 357 V HA -0.120 4.000 4.120 0.000 0.000 0.249 357 V C 2.528 178.633 176.094 0.019 0.000 1.059 357 V CA 1.816 64.139 62.300 0.039 0.000 1.051 357 V CB -1.252 30.609 31.823 0.063 0.000 0.658 357 V HN 0.941 nan 8.190 nan 0.000 0.455 358 K N -0.187 120.222 120.400 0.015 0.000 2.057 358 K HA -0.106 4.214 4.320 0.000 0.000 0.207 358 K C 2.139 178.736 176.600 -0.005 0.000 1.049 358 K CA 1.898 58.188 56.287 0.003 0.000 0.931 358 K CB -0.130 32.367 32.500 -0.006 0.000 0.714 358 K HN 0.456 nan 8.250 nan 0.000 0.440 359 I N 1.021 121.579 120.570 -0.020 0.000 2.353 359 I HA -0.131 4.039 4.170 0.000 0.000 0.248 359 I C 2.450 178.557 176.117 -0.016 0.000 1.119 359 I CA 1.131 62.413 61.300 -0.030 0.000 1.417 359 I CB -1.432 36.532 38.000 -0.061 0.000 1.078 359 I HN 0.172 nan 8.210 nan 0.000 0.421 360 A N 1.125 123.941 122.820 -0.007 0.000 1.933 360 A HA -0.105 4.215 4.320 0.000 0.000 0.218 360 A C 2.495 180.097 177.584 0.030 0.000 1.175 360 A CA 1.841 53.891 52.037 0.022 0.000 0.628 360 A CB -1.273 17.747 19.000 0.033 0.000 0.814 360 A HN 0.424 nan 8.150 nan 0.000 0.444 361 G N -0.278 108.534 108.800 0.020 0.000 2.418 361 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 361 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 361 G C 1.600 176.513 174.900 0.022 0.000 1.158 361 G CA 0.948 46.059 45.100 0.019 0.000 0.771 361 G HN 0.455 nan 8.290 nan 0.000 0.545 362 K N 0.644 121.057 120.400 0.023 0.000 2.148 362 K HA -0.004 4.317 4.320 0.000 0.000 0.204 362 K C 2.399 179.028 176.600 0.049 0.000 1.050 362 K CA 0.762 57.075 56.287 0.043 0.000 0.942 362 K CB -0.150 32.373 32.500 0.038 0.000 0.724 362 K HN 0.305 nan 8.250 nan 0.000 0.446 363 K N 0.650 121.059 120.400 0.014 0.000 2.031 363 K HA -0.024 4.297 4.320 0.000 0.000 0.205 363 K C 2.292 178.905 176.600 0.022 0.000 1.049 363 K CA 1.002 57.288 56.287 -0.002 0.000 0.939 363 K CB -0.161 32.319 32.500 -0.034 0.000 0.717 363 K HN 0.059 nan 8.250 nan 0.000 0.438 364 A N 1.869 124.690 122.820 0.001 0.000 1.892 364 A HA -0.274 4.047 4.320 0.000 0.000 0.218 364 A C 1.960 179.507 177.584 -0.063 0.000 1.188 364 A CA 1.825 53.829 52.037 -0.054 0.000 0.631 364 A CB -0.587 18.389 19.000 -0.040 0.000 0.822 364 A HN 0.330 nan 8.150 nan 0.000 0.447 365 E N -1.895 118.307 120.200 0.003 0.000 2.070 365 E HA -0.266 4.084 4.350 0.000 0.000 0.197 365 E C 1.878 178.513 176.600 0.059 0.000 1.004 365 E CA 1.800 58.218 56.400 0.031 0.000 0.805 365 E CB -0.317 29.423 29.700 0.067 0.000 0.744 365 E HN 0.810 nan 8.360 nan 0.000 0.451 366 Y N 0.810 121.090 120.300 -0.033 0.000 2.200 366 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 366 Y C 1.933 177.802 175.900 -0.052 0.000 1.137 366 Y CA 1.333 59.416 58.100 -0.029 0.000 1.163 366 Y CB -0.023 38.387 38.460 -0.083 0.000 0.988 366 Y HN -0.036 nan 8.280 nan 0.000 0.518 367 I N -0.180 120.401 120.570 0.018 0.000 2.127 367 I HA -0.367 3.803 4.170 0.000 0.000 0.241 367 I C 2.582 178.637 176.117 -0.103 0.000 1.075 367 I CA 2.036 63.285 61.300 -0.085 0.000 1.334 367 I CB -0.904 36.979 38.000 -0.195 0.000 1.040 367 I HN 0.373 nan 8.210 nan 0.000 0.405 368 T N -0.919 113.539 114.554 -0.160 0.000 2.643 368 T HA -0.205 4.145 4.350 0.000 0.000 0.264 368 T C 1.953 176.688 174.700 0.058 0.000 1.045 368 T CA 1.159 63.284 62.100 0.041 0.000 1.155 368 T CB -0.398 68.475 68.868 0.009 0.000 0.863 368 T HN -0.001 nan 8.240 nan 0.000 0.420 369 K N 1.865 122.252 120.400 -0.022 0.000 2.089 369 K HA -0.020 4.300 4.320 0.000 0.000 0.210 369 K C 2.095 178.636 176.600 -0.099 0.000 1.048 369 K CA 1.608 57.867 56.287 -0.047 0.000 0.926 369 K CB -0.462 32.003 32.500 -0.058 0.000 0.714 369 K HN 0.515 nan 8.250 nan 0.000 0.448 370 N N -0.653 117.926 118.700 -0.202 0.000 2.336 370 N HA 0.047 4.787 4.740 0.000 0.000 0.189 370 N C 0.074 175.528 175.510 -0.093 0.000 1.113 370 N CA 0.787 53.702 53.050 -0.225 0.000 0.858 370 N CB 0.769 38.956 38.487 -0.500 0.000 0.970 370 N HN 0.306 nan 8.380 nan 0.000 0.471 371 G N 2.093 110.898 108.800 0.007 0.000 2.338 371 G HA2 -0.292 3.668 3.960 0.000 0.000 0.296 371 G HA3 -0.292 3.668 3.960 0.000 0.000 0.296 371 G C 0.179 175.125 174.900 0.077 0.000 1.040 371 G CA 0.305 45.450 45.100 0.074 0.000 1.004 371 G HN 0.215 nan 8.290 nan 0.000 0.509 372 M N -0.667 119.006 119.600 0.121 0.000 2.267 372 M HA 0.452 4.932 4.480 0.000 0.000 0.303 372 M C 1.895 178.316 176.300 0.202 0.000 1.164 372 M CA 0.400 55.761 55.300 0.101 0.000 1.060 372 M CB 0.809 33.438 32.600 0.047 0.000 1.455 372 M HN 0.183 nan 8.290 nan 0.000 0.483 373 G N -0.163 108.716 108.800 0.133 0.000 2.625 373 G HA2 0.360 4.320 3.960 0.000 0.000 0.214 373 G HA3 0.360 4.320 3.960 0.000 0.000 0.214 373 G C 0.550 175.563 174.900 0.188 0.000 1.132 373 G CA 0.624 45.799 45.100 0.124 0.000 0.782 373 G HN 1.026 nan 8.290 nan 0.000 0.538 374 G N -2.139 106.777 108.800 0.193 0.000 2.298 374 G HA2 0.492 4.452 3.960 0.000 0.000 0.309 374 G HA3 0.492 4.452 3.960 0.000 0.000 0.309 374 G C -0.234 174.627 174.900 -0.065 0.000 1.279 374 G CA -0.187 44.976 45.100 0.105 0.000 1.042 374 G HN 1.010 nan 8.290 nan 0.000 0.480 375 G N -0.855 107.860 108.800 -0.141 0.000 2.448 375 G HA2 0.728 4.688 3.960 0.000 0.000 0.324 375 G HA3 0.728 4.688 3.960 0.000 0.000 0.324 375 G C -0.391 174.137 174.900 -0.620 0.000 1.203 375 G CA -0.191 44.619 45.100 -0.484 0.000 0.954 375 G HN 1.007 nan 8.290 nan 0.000 0.480 376 M N 1.904 121.102 119.600 -0.670 0.000 2.464 376 M HA 0.550 5.030 4.480 0.000 0.000 0.308 376 M C -1.949 174.169 176.300 -0.302 0.000 1.127 376 M CA -0.919 54.261 55.300 -0.200 0.000 0.913 376 M CB 2.020 34.724 32.600 0.174 0.000 1.689 376 M HN 0.618 nan 8.290 nan 0.000 0.445 377 W N 4.285 125.823 121.300 0.397 0.000 2.739 377 W HA 0.360 5.020 4.660 0.000 0.000 0.331 377 W C -1.155 175.603 176.519 0.399 0.000 1.049 377 W CA -0.725 56.829 57.345 0.349 0.000 1.234 377 W CB 1.554 31.170 29.460 0.260 0.000 1.404 377 W HN 0.690 nan 8.180 nan 0.000 0.477 378 W N 5.564 127.069 121.300 0.342 0.000 2.362 378 W HA 0.364 5.024 4.660 0.000 0.000 0.316 378 W C -1.039 175.607 176.519 0.212 0.000 1.024 378 W CA -0.597 56.857 57.345 0.181 0.000 1.270 378 W CB 1.489 30.943 29.460 -0.009 0.000 1.273 378 W HN 0.517 nan 8.180 nan 0.000 0.424 379 E N 0.997 121.118 120.200 -0.132 0.000 2.408 379 E HA 0.299 4.649 4.350 0.000 0.000 0.275 379 E C 0.640 177.074 176.600 -0.276 0.000 0.935 379 E CA -0.518 55.588 56.400 -0.490 0.000 0.775 379 E CB 1.238 30.101 29.700 -1.395 0.000 1.277 379 E HN 0.143 nan 8.360 nan 0.000 0.455 380 S N 0.807 116.362 115.700 -0.242 0.000 2.461 380 S HA -0.288 4.182 4.470 0.000 0.000 0.249 380 S C 1.336 175.681 174.600 -0.425 0.000 1.012 380 S CA 1.663 59.761 58.200 -0.168 0.000 0.982 380 S CB -0.985 62.243 63.200 0.048 0.000 0.764 380 S HN 0.639 nan 8.310 nan 0.000 0.506 381 S N 1.055 116.398 115.700 -0.594 0.000 2.503 381 S HA 0.123 4.593 4.470 0.000 0.000 0.217 381 S C 1.608 176.053 174.600 -0.258 0.000 0.999 381 S CA 0.257 58.020 58.200 -0.729 0.000 0.914 381 S CB -0.323 62.505 63.200 -0.619 0.000 0.782 381 S HN 0.649 nan 8.310 nan 0.000 0.520 382 S N 0.979 116.621 115.700 -0.097 0.000 2.575 382 S HA 0.175 4.645 4.470 0.000 0.000 0.215 382 S C 0.064 174.760 174.600 0.159 0.000 0.966 382 S CA -0.298 57.954 58.200 0.086 0.000 0.911 382 S CB -0.325 62.984 63.200 0.181 0.000 0.780 382 S HN 0.496 nan 8.310 nan 0.000 0.514 383 D N 1.951 122.414 120.400 0.104 0.000 2.283 383 D HA 0.326 4.966 4.640 0.000 0.000 0.248 383 D C 0.021 176.412 176.300 0.152 0.000 1.072 383 D CA -0.278 53.847 54.000 0.208 0.000 0.929 383 D CB 0.811 41.657 40.800 0.076 0.000 1.182 383 D HN 0.056 nan 8.370 nan 0.000 0.433 384 K N 0.208 120.753 120.400 0.241 0.000 2.155 384 K HA 0.435 4.755 4.320 0.000 0.000 0.237 384 K C 0.298 176.943 176.600 0.076 0.000 1.040 384 K CA -0.594 55.752 56.287 0.099 0.000 0.912 384 K CB 0.773 33.314 32.500 0.068 0.000 1.137 384 K HN 0.625 nan 8.250 nan 0.000 0.498 385 T N -2.782 111.795 114.554 0.039 0.000 2.870 385 T HA 0.641 4.991 4.350 0.000 0.000 0.277 385 T C 0.768 175.477 174.700 0.016 0.000 1.000 385 T CA -0.229 61.882 62.100 0.019 0.000 0.982 385 T CB 1.329 70.205 68.868 0.014 0.000 1.249 385 T HN 0.801 nan 8.240 nan 0.000 0.589 386 G N 1.472 110.272 108.800 -0.001 0.000 2.566 386 G HA2 -0.333 3.627 3.960 0.000 0.000 0.280 386 G HA3 -0.333 3.627 3.960 0.000 0.000 0.280 386 G C 0.632 175.533 174.900 0.002 0.000 1.225 386 G CA 0.547 45.645 45.100 -0.002 0.000 0.966 386 G HN 0.845 nan 8.290 nan 0.000 0.560 387 N N 1.082 119.787 118.700 0.009 0.000 2.443 387 N HA 0.027 4.767 4.740 0.000 0.000 0.184 387 N C 1.882 177.414 175.510 0.037 0.000 1.037 387 N CA 1.497 54.556 53.050 0.015 0.000 0.896 387 N CB -0.028 38.468 38.487 0.015 0.000 0.959 387 N HN 0.679 nan 8.380 nan 0.000 0.442 388 E N -0.531 119.703 120.200 0.055 0.000 2.463 388 E HA 0.093 4.444 4.350 0.000 0.000 0.193 388 E C -0.307 176.393 176.600 0.167 0.000 1.041 388 E CA -0.199 56.270 56.400 0.115 0.000 0.879 388 E CB 0.286 30.044 29.700 0.096 0.000 0.997 388 E HN 0.028 nan 8.360 nan 0.000 0.478 389 S N 0.824 116.572 115.700 0.079 0.000 2.465 389 S HA 0.077 4.547 4.470 0.000 0.000 0.280 389 S C 1.286 175.880 174.600 -0.010 0.000 1.232 389 S CA -0.389 57.838 58.200 0.044 0.000 1.066 389 S CB 0.325 63.496 63.200 -0.048 0.000 0.929 389 S HN 0.281 nan 8.310 nan 0.000 0.494 390 L N 5.276 126.467 121.223 -0.053 0.000 2.079 390 L HA -0.103 4.237 4.340 0.000 0.000 0.210 390 L C 2.332 179.132 176.870 -0.117 0.000 1.081 390 L CA 1.049 55.813 54.840 -0.125 0.000 0.752 390 L CB -0.689 41.215 42.059 -0.258 0.000 0.896 390 L HN 0.580 nan 8.230 nan 0.000 0.433 391 V N 0.172 119.876 119.914 -0.349 0.000 2.307 391 V HA -0.177 3.944 4.120 0.000 0.000 0.245 391 V C 2.696 178.574 176.094 -0.359 0.000 1.045 391 V CA 1.904 63.792 62.300 -0.686 0.000 1.024 391 V CB -1.332 29.848 31.823 -1.073 0.000 0.651 391 V HN 0.551 nan 8.190 nan 0.000 0.449 392 G N 0.039 108.680 108.800 -0.265 0.000 2.529 392 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 392 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 392 G C 1.687 176.534 174.900 -0.088 0.000 1.177 392 G CA 1.869 46.868 45.100 -0.168 0.000 0.773 392 G HN 0.461 nan 8.290 nan 0.000 0.573 393 T N 0.612 115.135 114.554 -0.051 0.000 2.665 393 T HA -0.148 4.202 4.350 0.000 0.000 0.268 393 T C 2.499 177.210 174.700 0.018 0.000 1.035 393 T CA 1.465 63.561 62.100 -0.008 0.000 1.151 393 T CB -0.341 68.531 68.868 0.007 0.000 0.862 393 T HN 0.079 nan 8.240 nan 0.000 0.438 394 V N 0.940 120.895 119.914 0.069 0.000 2.453 394 V HA -0.100 4.021 4.120 0.000 0.000 0.247 394 V C 2.625 178.764 176.094 0.075 0.000 1.048 394 V CA 1.049 63.429 62.300 0.133 0.000 1.049 394 V CB -0.543 31.526 31.823 0.410 0.000 0.672 394 V HN 0.318 nan 8.190 nan 0.000 0.457 395 V N 0.676 120.614 119.914 0.039 0.000 2.358 395 V HA -0.216 3.904 4.120 0.000 0.000 0.246 395 V C 2.334 178.429 176.094 0.001 0.000 1.047 395 V CA 2.067 64.375 62.300 0.014 0.000 1.035 395 V CB -0.876 30.907 31.823 -0.067 0.000 0.658 395 V HN 0.544 nan 8.190 nan 0.000 0.452 396 N N 1.268 119.960 118.700 -0.013 0.000 2.104 396 N HA -0.128 4.612 4.740 0.000 0.000 0.190 396 N C 1.853 177.363 175.510 -0.000 0.000 1.024 396 N CA 1.715 54.761 53.050 -0.006 0.000 0.853 396 N CB -0.850 37.630 38.487 -0.012 0.000 1.008 396 N HN 0.508 nan 8.380 nan 0.000 0.424 397 G N -0.250 108.546 108.800 -0.007 0.000 2.559 397 G HA2 -0.101 3.860 3.960 0.000 0.000 0.216 397 G HA3 -0.101 3.860 3.960 0.000 0.000 0.216 397 G C 1.189 176.058 174.900 -0.051 0.000 1.126 397 G CA 0.151 45.240 45.100 -0.018 0.000 0.778 397 G HN 0.148 nan 8.290 nan 0.000 0.543 398 L N 0.076 121.258 121.223 -0.068 0.000 2.554 398 L HA 0.325 4.665 4.340 0.000 0.000 0.226 398 L C 2.000 178.931 176.870 0.101 0.000 1.137 398 L CA 0.928 55.698 54.840 -0.116 0.000 0.863 398 L CB -0.046 41.924 42.059 -0.150 0.000 0.985 398 L HN 0.375 nan 8.230 nan 0.000 0.451 399 G N -2.029 106.812 108.800 0.068 0.000 2.154 399 G HA2 0.133 4.093 3.960 0.000 0.000 0.186 399 G HA3 0.133 4.093 3.960 0.000 0.000 0.186 399 G C 0.729 175.665 174.900 0.061 0.000 1.000 399 G CA -0.153 44.995 45.100 0.080 0.000 0.664 399 G HN 0.838 nan 8.290 nan 0.000 0.513 400 G N -1.420 107.407 108.800 0.045 0.000 2.760 400 G HA2 0.205 4.165 3.960 0.000 0.000 0.246 400 G HA3 0.205 4.165 3.960 0.000 0.000 0.246 400 G C 1.154 176.075 174.900 0.036 0.000 1.359 400 G CA 1.028 46.142 45.100 0.023 0.000 0.861 400 G HN 1.862 nan 8.290 nan 0.000 0.541 401 T N -2.024 112.535 114.554 0.009 0.000 2.881 401 T HA 0.101 4.451 4.350 0.000 0.000 0.270 401 T C 2.597 177.311 174.700 0.024 0.000 1.068 401 T CA 1.970 64.075 62.100 0.009 0.000 1.131 401 T CB -0.517 68.339 68.868 -0.019 0.000 0.871 401 T HN 1.996 nan 8.240 nan 0.000 0.479 402 G N 1.321 110.134 108.800 0.022 0.000 2.479 402 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 402 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 402 G C 1.495 176.415 174.900 0.033 0.000 1.115 402 G CA 0.477 45.589 45.100 0.020 0.000 0.757 402 G HN 0.476 nan 8.290 nan 0.000 0.560 403 K N -0.480 119.962 120.400 0.070 0.000 2.374 403 K HA 0.362 4.682 4.320 0.000 0.000 0.196 403 K C 0.593 177.264 176.600 0.119 0.000 1.023 403 K CA -0.247 56.099 56.287 0.098 0.000 1.103 403 K CB 0.202 32.819 32.500 0.196 0.000 0.848 403 K HN 0.228 nan 8.250 nan 0.000 0.528 404 L N 1.520 122.803 121.223 0.100 0.000 2.418 404 L HA 0.146 4.486 4.340 0.000 0.000 0.265 404 L C 0.762 177.656 176.870 0.039 0.000 1.143 404 L CA -0.573 54.328 54.840 0.102 0.000 0.809 404 L CB 0.661 42.769 42.059 0.082 0.000 1.124 404 L HN 0.229 nan 8.230 nan 0.000 0.456 405 E N 3.260 123.483 120.200 0.037 0.000 2.415 405 E HA -0.055 4.295 4.350 0.000 0.000 0.260 405 E C -1.040 175.566 176.600 0.009 0.000 1.016 405 E CA -0.155 56.254 56.400 0.015 0.000 0.924 405 E CB 0.698 30.424 29.700 0.043 0.000 0.961 405 E HN 0.358 nan 8.360 nan 0.000 0.459 406 Q N 4.908 124.709 119.800 0.002 0.000 2.421 406 Q HA 0.260 4.600 4.340 0.000 0.000 0.242 406 Q C -0.299 175.706 176.000 0.009 0.000 1.024 406 Q CA -0.058 55.743 55.803 -0.002 0.000 0.891 406 Q CB 0.923 29.657 28.738 -0.007 0.000 1.222 406 Q HN 0.373 nan 8.270 nan 0.000 0.483 407 R N 2.096 122.604 120.500 0.014 0.000 2.500 407 R HA 0.211 4.551 4.340 0.000 0.000 0.299 407 R C -0.856 175.454 176.300 0.018 0.000 1.038 407 R CA -0.318 55.801 56.100 0.032 0.000 0.903 407 R CB 1.467 31.819 30.300 0.088 0.000 1.177 407 R HN 0.602 nan 8.270 nan 0.000 0.455 408 E N 2.781 122.983 120.200 0.003 0.000 2.338 408 E HA 0.006 4.356 4.350 0.000 0.000 0.272 408 E C -0.123 176.478 176.600 0.002 0.000 1.029 408 E CA -0.460 55.936 56.400 -0.007 0.000 0.872 408 E CB 0.724 30.413 29.700 -0.018 0.000 1.015 408 E HN 0.592 nan 8.360 nan 0.000 0.417 409 N N 2.304 121.010 118.700 0.010 0.000 2.327 409 N HA 0.020 4.760 4.740 0.000 0.000 0.257 409 N C -0.808 174.723 175.510 0.035 0.000 1.281 409 N CA -0.465 52.613 53.050 0.046 0.000 0.942 409 N CB 0.527 39.044 38.487 0.050 0.000 1.199 409 N HN 0.329 nan 8.380 nan 0.000 0.532 410 E N -0.736 119.532 120.200 0.113 0.000 2.133 410 E HA 0.293 4.644 4.350 0.000 0.000 0.274 410 E C -0.449 176.245 176.600 0.156 0.000 0.930 410 E CA -0.326 56.121 56.400 0.079 0.000 0.770 410 E CB 0.547 30.340 29.700 0.155 0.000 1.104 410 E HN 0.659 nan 8.360 nan 0.000 0.403 411 L N 2.330 123.589 121.223 0.060 0.000 2.590 411 L HA 0.257 4.597 4.340 0.000 0.000 0.227 411 L C 0.646 177.619 176.870 0.172 0.000 1.099 411 L CA -0.041 54.914 54.840 0.192 0.000 0.872 411 L CB 0.431 42.536 42.059 0.077 0.000 1.088 411 L HN 0.370 nan 8.230 nan 0.000 0.479 412 S N -0.119 115.489 115.700 -0.154 0.000 2.410 412 S HA 0.354 4.825 4.470 0.000 0.000 0.304 412 S C -0.917 173.378 174.600 -0.509 0.000 1.095 412 S CA -0.291 57.797 58.200 -0.186 0.000 1.089 412 S CB 0.086 63.198 63.200 -0.147 0.000 0.968 412 S HN 0.151 nan 8.310 nan 0.000 0.480 413 Y N 5.917 126.244 120.300 0.044 0.000 2.863 413 Y HA 0.340 4.890 4.550 0.000 0.000 0.348 413 Y C -1.930 173.970 175.900 0.001 0.000 1.028 413 Y CA -1.875 56.244 58.100 0.032 0.000 1.213 413 Y CB 1.115 39.574 38.460 -0.002 0.000 1.120 413 Y HN 0.542 nan 8.280 nan 0.000 0.598 414 P HA -0.131 nan 4.420 nan 0.000 0.218 414 P C 0.552 177.917 177.300 0.108 0.000 1.149 414 P CA 1.442 64.562 63.100 0.034 0.000 0.817 414 P CB 0.434 32.129 31.700 -0.007 0.000 0.785 415 E N -0.760 119.545 120.200 0.175 0.000 2.437 415 E HA 0.095 4.445 4.350 0.000 0.000 0.189 415 E C 0.298 176.958 176.600 0.100 0.000 1.054 415 E CA -0.177 56.328 56.400 0.175 0.000 0.874 415 E CB 0.003 29.880 29.700 0.295 0.000 1.011 415 E HN 0.069 nan 8.360 nan 0.000 0.474 416 S N 0.552 116.307 115.700 0.092 0.000 2.549 416 S HA 0.008 4.479 4.470 0.000 0.000 0.283 416 S C 1.032 175.613 174.600 -0.033 0.000 1.320 416 S CA -0.305 57.919 58.200 0.040 0.000 1.058 416 S CB 1.382 64.615 63.200 0.057 0.000 0.882 416 S HN 0.084 nan 8.310 nan 0.000 0.498 417 V N 5.725 125.555 119.914 -0.140 0.000 3.510 417 V HA 0.175 4.295 4.120 0.000 0.000 0.270 417 V C -0.727 175.122 176.094 -0.407 0.000 1.201 417 V CA 0.792 62.913 62.300 -0.297 0.000 1.166 417 V CB -0.848 30.734 31.823 -0.401 0.000 0.825 417 V HN 0.799 nan 8.190 nan 0.000 0.484 418 Y N -0.264 119.974 120.300 -0.103 0.000 2.352 418 Y HA 0.387 4.937 4.550 0.000 0.000 0.339 418 Y C 1.087 176.901 175.900 -0.142 0.000 0.992 418 Y CA -0.952 57.064 58.100 -0.140 0.000 1.100 418 Y CB 1.393 39.725 38.460 -0.213 0.000 1.192 418 Y HN 0.042 nan 8.280 nan 0.000 0.458 419 D N 1.125 121.540 120.400 0.025 0.000 2.120 419 D HA -0.158 4.482 4.640 0.000 0.000 0.202 419 D C 1.616 177.878 176.300 -0.063 0.000 0.972 419 D CA 1.418 55.406 54.000 -0.020 0.000 0.837 419 D CB -0.127 40.666 40.800 -0.010 0.000 0.989 419 D HN 0.678 nan 8.370 nan 0.000 0.469 420 N N 1.712 120.348 118.700 -0.107 0.000 2.094 420 N HA -0.184 4.556 4.740 0.000 0.000 0.191 420 N C 2.000 177.366 175.510 -0.240 0.000 1.023 420 N CA 0.856 53.803 53.050 -0.170 0.000 0.857 420 N CB -1.007 37.327 38.487 -0.255 0.000 1.013 420 N HN 0.238 nan 8.380 nan 0.000 0.426 421 L N 0.220 121.262 121.223 -0.302 0.000 2.072 421 L HA -0.056 4.284 4.340 0.000 0.000 0.205 421 L C 2.535 179.229 176.870 -0.293 0.000 1.079 421 L CA 1.531 56.087 54.840 -0.473 0.000 0.752 421 L CB -0.422 41.342 42.059 -0.491 0.000 0.906 421 L HN 0.184 nan 8.230 nan 0.000 0.436 422 K N 0.171 120.499 120.400 -0.121 0.000 2.152 422 K HA -0.191 4.129 4.320 0.000 0.000 0.206 422 K C 1.097 177.681 176.600 -0.027 0.000 1.048 422 K CA 2.156 58.425 56.287 -0.030 0.000 0.933 422 K CB -0.323 32.173 32.500 -0.007 0.000 0.721 422 K HN 0.476 nan 8.250 nan 0.000 0.447 423 N N -0.495 118.172 118.700 -0.055 0.000 2.295 423 N HA 0.153 4.893 4.740 0.000 0.000 0.221 423 N C -0.237 175.264 175.510 -0.015 0.000 1.129 423 N CA 0.257 53.291 53.050 -0.026 0.000 0.836 423 N CB 0.864 39.335 38.487 -0.026 0.000 1.040 423 N HN 0.400 nan 8.380 nan 0.000 0.494 424 G N 1.922 110.706 108.800 -0.027 0.000 2.249 424 G HA2 -0.334 3.626 3.960 0.000 0.000 0.273 424 G HA3 -0.334 3.626 3.960 0.000 0.000 0.273 424 G C 0.263 175.245 174.900 0.136 0.000 1.036 424 G CA -0.126 45.033 45.100 0.100 0.000 0.824 424 G HN 0.334 nan 8.290 nan 0.000 0.504 425 M N -1.901 117.677 119.600 -0.036 0.000 3.770 425 M HA -0.156 4.324 4.480 0.000 0.000 0.160 425 M C -1.184 175.122 176.300 0.010 0.000 1.484 425 M CA 1.238 56.517 55.300 -0.036 0.000 1.011 425 M CB -1.495 31.097 32.600 -0.013 0.000 1.324 425 M HN 0.314 nan 8.290 nan 0.000 0.418 426 P HA 0.229 nan 4.420 nan 0.000 0.310 426 P C 0.269 177.564 177.300 -0.009 0.000 1.309 426 P CA -0.199 62.899 63.100 -0.003 0.000 0.753 426 P CB 0.462 32.159 31.700 -0.005 0.000 1.491 427 S N 0.000 115.697 115.700 -0.004 0.000 2.498 427 S HA 0.000 4.470 4.470 0.000 0.000 0.327 427 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 427 S CB 0.000 63.200 63.200 0.001 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517