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 1uyj_1_B DATA FIRST_RESID 16 DATA SEQUENCE SYDNVDTLIE KGRYNTKYNY LKRMEKYYPN AMAYFDKVTI NPQGNDFYIN DATA SEQUENCE NPKVELDGEP SMNYLEDVYV GKALLTNDTQ QEQKLKSQSF TCKNTDTVTA DATA SEQUENCE TTTHTVGTSI QATAKFTVPF NETGVSLTTS YSFANTNTNT NSKEITHNVP DATA SEQUENCE SQDILVPANT TVEVIAYLKK VNVKGNVKLV GQVSGSEWGE IPSYLAFPRD DATA SEQUENCE GYKFSLSDTV NKSDLNEDGT ININGKGNYS AVMGDELIVK VRNLNTNNVQ DATA SEQUENCE EYVIPVDXXX XXXXSNIVKY RSLSIKAPGI 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.600 174.600 0.000 0.000 1.055 16 S CA 0.000 58.201 58.200 0.002 0.000 1.107 16 S CB 0.000 63.203 63.200 0.005 0.000 0.593 17 Y N 0.101 120.398 120.300 -0.005 0.000 2.365 17 Y HA 0.570 5.119 4.550 -0.001 0.000 0.324 17 Y C -1.664 174.227 175.900 -0.015 0.000 1.330 17 Y CA -1.039 57.057 58.100 -0.006 0.000 1.271 17 Y CB -0.212 38.243 38.460 -0.009 0.000 1.306 17 Y HN 0.347 nan 8.280 nan 0.000 0.451 18 D N 0.532 120.925 120.400 -0.013 0.000 2.350 18 D HA 0.427 5.067 4.640 -0.001 0.000 0.238 18 D C 0.700 176.985 176.300 -0.025 0.000 0.989 18 D CA -0.309 53.678 54.000 -0.022 0.000 0.921 18 D CB 1.960 42.749 40.800 -0.018 0.000 1.297 18 D HN 0.707 nan 8.370 nan 0.000 0.490 19 N N -0.236 118.443 118.700 -0.035 0.000 2.322 19 N HA 0.022 4.761 4.740 -0.001 0.000 0.181 19 N C -0.536 174.958 175.510 -0.027 0.000 1.088 19 N CA -0.296 52.730 53.050 -0.041 0.000 0.885 19 N CB 1.022 39.468 38.487 -0.068 0.000 1.013 19 N HN 0.166 nan 8.380 nan 0.000 0.472 20 V N 1.740 121.639 119.914 -0.025 0.000 2.462 20 V HA 0.106 4.225 4.120 -0.001 0.000 0.288 20 V C 0.289 176.365 176.094 -0.030 0.000 1.020 20 V CA -0.348 61.940 62.300 -0.020 0.000 0.857 20 V CB 1.224 33.038 31.823 -0.016 0.000 1.013 20 V HN 0.305 nan 8.190 nan 0.000 0.431 21 D N 2.215 122.592 120.400 -0.038 0.000 2.219 21 D HA -0.186 4.453 4.640 -0.001 0.000 0.205 21 D C 1.465 177.714 176.300 -0.086 0.000 0.970 21 D CA 1.678 55.632 54.000 -0.076 0.000 0.851 21 D CB -0.101 40.636 40.800 -0.107 0.000 0.943 21 D HN 0.714 nan 8.370 nan 0.000 0.488 22 T N 0.077 114.599 114.554 -0.052 0.000 2.867 22 T HA 0.051 4.401 4.350 -0.001 0.000 0.268 22 T C 1.953 176.643 174.700 -0.016 0.000 1.057 22 T CA 0.965 63.047 62.100 -0.032 0.000 1.136 22 T CB -0.362 68.499 68.868 -0.011 0.000 0.874 22 T HN 0.352 nan 8.240 nan 0.000 0.466 23 L N 0.071 121.280 121.223 -0.022 0.000 2.179 23 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 23 L C 2.293 179.149 176.870 -0.023 0.000 1.096 23 L CA 0.872 55.697 54.840 -0.025 0.000 0.779 23 L CB -0.454 41.584 42.059 -0.036 0.000 0.922 23 L HN 0.269 nan 8.230 nan 0.000 0.443 24 I N -0.087 120.471 120.570 -0.021 0.000 2.394 24 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 24 I C 2.349 178.494 176.117 0.045 0.000 1.136 24 I CA 0.907 62.206 61.300 -0.002 0.000 1.425 24 I CB -0.066 37.928 38.000 -0.009 0.000 1.079 24 I HN 0.224 nan 8.210 nan 0.000 0.425 25 E N 0.941 121.171 120.200 0.049 0.000 2.160 25 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 25 E C 1.443 178.128 176.600 0.140 0.000 0.991 25 E CA 0.794 57.299 56.400 0.176 0.000 0.810 25 E CB 0.071 29.846 29.700 0.125 0.000 0.742 25 E HN 0.079 nan 8.360 nan 0.000 0.466 26 K N -0.127 120.302 120.400 0.047 0.000 3.277 26 K HA 0.149 4.468 4.320 -0.001 0.000 0.291 26 K C 1.159 177.736 176.600 -0.040 0.000 0.994 26 K CA 0.500 56.800 56.287 0.020 0.000 1.147 26 K CB -0.447 32.068 32.500 0.025 0.000 1.185 26 K HN 0.345 nan 8.250 nan 0.000 0.422 27 G N 0.340 109.024 108.800 -0.194 0.000 2.985 27 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.209 27 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.209 27 G C 1.366 175.818 174.900 -0.746 0.000 1.165 27 G CA -0.328 44.534 45.100 -0.397 0.000 0.776 27 G HN 0.431 nan 8.290 nan 0.000 0.541 28 R N -0.903 119.267 120.500 -0.550 0.000 2.152 28 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 28 R C 1.965 178.166 176.300 -0.164 0.000 1.117 28 R CA 1.021 56.921 56.100 -0.333 0.000 0.981 28 R CB -0.333 29.938 30.300 -0.048 0.000 0.870 28 R HN 0.508 nan 8.270 nan 0.000 0.451 29 Y N 1.755 121.977 120.300 -0.131 0.000 2.181 29 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 29 Y C 1.644 177.581 175.900 0.063 0.000 1.146 29 Y CA 1.604 59.725 58.100 0.036 0.000 1.164 29 Y CB -0.085 38.391 38.460 0.026 0.000 0.982 29 Y HN 0.010 nan 8.280 nan 0.000 0.515 30 N N -0.782 117.917 118.700 -0.002 0.000 2.309 30 N HA -0.128 4.612 4.740 -0.001 0.000 0.182 30 N C 1.951 177.438 175.510 -0.038 0.000 1.018 30 N CA 1.733 54.781 53.050 -0.003 0.000 0.876 30 N CB -0.663 37.820 38.487 -0.007 0.000 0.972 30 N HN 0.593 nan 8.380 nan 0.000 0.434 31 T N -2.098 112.360 114.554 -0.159 0.000 3.014 31 T HA 0.074 4.424 4.350 -0.001 0.000 0.263 31 T C 1.673 176.295 174.700 -0.131 0.000 1.078 31 T CA 0.616 62.631 62.100 -0.142 0.000 1.135 31 T CB 0.196 68.904 68.868 -0.266 0.000 0.895 31 T HN -0.001 nan 8.240 nan 0.000 0.480 32 K N -0.911 119.364 120.400 -0.210 0.000 2.167 32 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 32 K C 1.975 178.492 176.600 -0.138 0.000 1.052 32 K CA 0.612 56.731 56.287 -0.280 0.000 0.956 32 K CB -0.226 31.953 32.500 -0.535 0.000 0.735 32 K HN 0.449 nan 8.250 nan 0.000 0.451 33 Y N 2.336 122.527 120.300 -0.181 0.000 2.109 33 Y HA -0.181 4.369 4.550 -0.001 0.000 0.285 33 Y C 1.753 177.655 175.900 0.004 0.000 1.131 33 Y CA 1.812 59.896 58.100 -0.026 0.000 1.121 33 Y CB -0.379 37.976 38.460 -0.175 0.000 0.987 33 Y HN 0.139 nan 8.280 nan 0.000 0.495 34 N N -0.761 117.936 118.700 -0.006 0.000 2.289 34 N HA -0.223 4.517 4.740 -0.001 0.000 0.184 34 N C 1.672 177.132 175.510 -0.083 0.000 1.016 34 N CA 1.455 54.462 53.050 -0.072 0.000 0.872 34 N CB -0.908 37.598 38.487 0.032 0.000 0.973 34 N HN 0.586 nan 8.380 nan 0.000 0.433 35 Y N 0.597 120.806 120.300 -0.152 0.000 2.263 35 Y HA -0.031 4.519 4.550 -0.001 0.000 0.292 35 Y C 1.736 177.516 175.900 -0.199 0.000 1.130 35 Y CA 0.978 58.992 58.100 -0.143 0.000 1.179 35 Y CB -0.044 38.355 38.460 -0.102 0.000 0.998 35 Y HN -0.104 nan 8.280 nan 0.000 0.532 36 L N 0.829 121.979 121.223 -0.120 0.000 2.341 36 L HA 0.047 4.387 4.340 -0.001 0.000 0.214 36 L C 2.584 179.260 176.870 -0.322 0.000 1.115 36 L CA 1.783 56.499 54.840 -0.208 0.000 0.820 36 L CB -1.270 40.786 42.059 -0.004 0.000 0.944 36 L HN 0.259 nan 8.230 nan 0.000 0.452 37 K N -0.276 119.896 120.400 -0.381 0.000 2.001 37 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 37 K C 2.247 178.638 176.600 -0.349 0.000 1.048 37 K CA 1.444 57.506 56.287 -0.375 0.000 0.932 37 K CB -0.787 31.473 32.500 -0.400 0.000 0.715 37 K HN 0.241 nan 8.250 nan 0.000 0.437 38 R N -1.005 119.274 120.500 -0.368 0.000 2.113 38 R HA -0.104 4.236 4.340 -0.001 0.000 0.244 38 R C 2.387 178.291 176.300 -0.660 0.000 1.142 38 R CA 1.996 57.826 56.100 -0.450 0.000 0.953 38 R CB -0.395 29.659 30.300 -0.410 0.000 0.860 38 R HN 0.389 nan 8.270 nan 0.000 0.438 39 M N 0.928 120.125 119.600 -0.671 0.000 2.632 39 M HA -0.083 4.397 4.480 -0.001 0.000 0.256 39 M C 1.537 177.555 176.300 -0.470 0.000 1.080 39 M CA 1.232 56.106 55.300 -0.709 0.000 1.084 39 M CB -0.046 32.024 32.600 -0.882 0.000 1.439 39 M HN 0.071 nan 8.290 nan 0.000 0.509 40 E N -0.117 119.856 120.200 -0.377 0.000 2.106 40 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 40 E C 2.298 178.757 176.600 -0.235 0.000 0.984 40 E CA 1.539 57.800 56.400 -0.232 0.000 0.806 40 E CB -0.334 29.257 29.700 -0.181 0.000 0.750 40 E HN 0.634 nan 8.360 nan 0.000 0.458 41 K N 1.149 121.333 120.400 -0.361 0.000 2.074 41 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 41 K C 1.886 178.427 176.600 -0.099 0.000 1.048 41 K CA 1.917 58.040 56.287 -0.275 0.000 0.926 41 K CB -1.001 31.247 32.500 -0.419 0.000 0.713 41 K HN 0.150 nan 8.250 nan 0.000 0.444 42 Y N -1.790 118.333 120.300 -0.295 0.000 2.314 42 Y HA 0.268 4.818 4.550 -0.001 0.000 0.294 42 Y C 0.547 176.032 175.900 -0.692 0.000 1.139 42 Y CA -0.846 56.934 58.100 -0.533 0.000 1.162 42 Y CB -0.420 37.631 38.460 -0.682 0.000 1.121 42 Y HN 0.241 nan 8.280 nan 0.000 0.529 43 Y N 1.227 121.513 120.300 -0.023 0.000 2.402 43 Y HA 0.384 4.934 4.550 -0.001 0.000 0.332 43 Y C -1.856 174.010 175.900 -0.057 0.000 0.960 43 Y CA -3.027 55.054 58.100 -0.031 0.000 1.228 43 Y CB 0.932 39.362 38.460 -0.051 0.000 1.120 43 Y HN -0.065 nan 8.280 nan 0.000 0.491 44 P HA -0.086 nan 4.420 nan 0.000 0.221 44 P C 0.842 178.185 177.300 0.072 0.000 1.150 44 P CA 1.496 64.621 63.100 0.042 0.000 0.800 44 P CB 0.362 32.085 31.700 0.039 0.000 0.787 45 N N -0.893 117.886 118.700 0.133 0.000 2.558 45 N HA 0.451 5.190 4.740 -0.001 0.000 0.281 45 N C 1.227 176.881 175.510 0.240 0.000 1.219 45 N CA 0.422 53.579 53.050 0.178 0.000 0.942 45 N CB -0.676 37.937 38.487 0.208 0.000 1.241 45 N HN 0.112 nan 8.380 nan 0.000 0.511 46 A N -0.322 122.561 122.820 0.106 0.000 1.984 46 A HA 0.152 4.472 4.320 -0.001 0.000 0.214 46 A C 2.106 179.796 177.584 0.176 0.000 1.173 46 A CA 1.291 53.315 52.037 -0.022 0.000 0.673 46 A CB -0.113 18.801 19.000 -0.143 0.000 0.830 46 A HN 0.541 nan 8.150 nan 0.000 0.453 47 M N 0.564 120.259 119.600 0.159 0.000 2.267 47 M HA -0.031 4.449 4.480 -0.001 0.000 0.263 47 M C 1.713 178.207 176.300 0.324 0.000 1.063 47 M CA 1.341 56.772 55.300 0.217 0.000 1.090 47 M CB -0.482 32.200 32.600 0.136 0.000 1.392 47 M HN 0.350 nan 8.290 nan 0.000 0.422 48 A N -1.573 121.449 122.820 0.337 0.000 2.265 48 A HA -0.023 4.297 4.320 -0.001 0.000 0.213 48 A C 0.344 178.133 177.584 0.343 0.000 1.255 48 A CA 0.377 52.593 52.037 0.300 0.000 0.862 48 A CB -1.087 18.042 19.000 0.215 0.000 0.852 48 A HN 0.590 nan 8.150 nan 0.000 0.484 49 Y N -2.604 117.794 120.300 0.164 0.000 2.607 49 Y HA 0.239 4.789 4.550 -0.001 0.000 0.266 49 Y C 1.072 177.026 175.900 0.089 0.000 1.178 49 Y CA -1.547 56.607 58.100 0.089 0.000 1.226 49 Y CB -0.699 37.807 38.460 0.076 0.000 1.144 49 Y HN 0.472 nan 8.280 nan 0.000 0.528 50 F N 1.029 121.074 119.950 0.160 0.000 2.269 50 F HA -0.188 4.339 4.527 -0.001 0.000 0.301 50 F C 1.391 177.221 175.800 0.050 0.000 1.082 50 F CA 1.745 59.810 58.000 0.108 0.000 1.360 50 F CB 0.341 39.410 39.000 0.115 0.000 1.041 50 F HN 0.046 nan 8.300 nan 0.000 0.512 51 D N -0.426 120.087 120.400 0.189 0.000 2.338 51 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 51 D C 2.311 178.583 176.300 -0.045 0.000 0.997 51 D CA 0.967 55.016 54.000 0.083 0.000 0.880 51 D CB -0.262 40.603 40.800 0.109 0.000 0.980 51 D HN 0.325 nan 8.370 nan 0.000 0.509 52 K N 0.904 121.244 120.400 -0.099 0.000 2.288 52 K HA 0.056 4.375 4.320 -0.001 0.000 0.201 52 K C 1.132 177.500 176.600 -0.387 0.000 1.048 52 K CA 0.310 56.456 56.287 -0.236 0.000 0.956 52 K CB -0.567 31.759 32.500 -0.292 0.000 0.746 52 K HN 0.111 nan 8.250 nan 0.000 0.461 53 V N 2.612 122.348 119.914 -0.296 0.000 2.432 53 V HA 0.417 4.537 4.120 -0.001 0.000 0.275 53 V C 0.118 176.074 176.094 -0.229 0.000 1.043 53 V CA 0.069 62.190 62.300 -0.298 0.000 0.925 53 V CB 1.045 32.771 31.823 -0.161 0.000 0.985 53 V HN 0.585 nan 8.190 nan 0.000 0.466 54 T N 6.835 121.280 114.554 -0.183 0.000 2.907 54 T HA 0.513 4.862 4.350 -0.001 0.000 0.284 54 T C -0.466 174.173 174.700 -0.102 0.000 1.004 54 T CA -0.652 61.380 62.100 -0.114 0.000 1.063 54 T CB 1.247 70.078 68.868 -0.062 0.000 0.992 54 T HN 0.663 nan 8.240 nan 0.000 0.483 55 I N 4.034 124.567 120.570 -0.062 0.000 2.466 55 I HA 0.363 4.532 4.170 -0.001 0.000 0.279 55 I C -1.158 175.011 176.117 0.087 0.000 1.033 55 I CA -0.818 60.477 61.300 -0.007 0.000 1.123 55 I CB 0.928 38.878 38.000 -0.083 0.000 1.237 55 I HN 0.671 nan 8.210 nan 0.000 0.460 56 N N 9.408 128.180 118.700 0.120 0.000 2.469 56 N HA 0.374 5.113 4.740 -0.001 0.000 0.239 56 N C -2.579 173.011 175.510 0.134 0.000 1.053 56 N CA -1.475 51.636 53.050 0.100 0.000 0.937 56 N CB 0.793 39.313 38.487 0.055 0.000 1.163 56 N HN 0.349 nan 8.380 nan 0.000 0.509 57 P HA 0.072 nan 4.420 nan 0.000 0.268 57 P C 0.246 177.521 177.300 -0.041 0.000 1.208 57 P CA 0.135 63.286 63.100 0.085 0.000 0.777 57 P CB 0.958 32.713 31.700 0.091 0.000 0.875 58 Q N -0.058 119.646 119.800 -0.160 0.000 2.101 58 Q HA 0.342 4.682 4.340 -0.001 0.000 0.236 58 Q C 0.441 176.286 176.000 -0.258 0.000 0.772 58 Q CA -0.020 55.702 55.803 -0.136 0.000 0.944 58 Q CB 1.257 29.970 28.738 -0.041 0.000 1.171 58 Q HN 0.668 nan 8.270 nan 0.000 0.463 59 G N 1.374 109.798 108.800 -0.627 0.000 2.368 59 G HA2 0.406 4.366 3.960 -0.001 0.000 0.293 59 G HA3 0.406 4.366 3.960 -0.001 0.000 0.293 59 G C -1.929 171.989 174.900 -1.638 0.000 1.467 59 G CA -0.466 44.044 45.100 -0.984 0.000 0.804 59 G HN 0.210 nan 8.290 nan 0.000 0.535 60 N N -1.546 116.233 118.700 -1.534 0.000 3.127 60 N HA 0.535 5.275 4.740 -0.001 0.000 0.239 60 N C -1.379 173.649 175.510 -0.802 0.000 1.407 60 N CA -0.369 51.763 53.050 -1.531 0.000 0.891 60 N CB 2.109 39.821 38.487 -1.292 0.000 1.447 60 N HN 0.483 nan 8.380 nan 0.000 0.507 61 D N -0.394 119.684 120.400 -0.537 0.000 2.804 61 D HA 0.211 4.851 4.640 -0.001 0.000 0.308 61 D C -0.980 175.317 176.300 -0.005 0.000 1.371 61 D CA -0.293 53.650 54.000 -0.096 0.000 0.823 61 D CB -0.491 40.385 40.800 0.127 0.000 1.126 61 D HN 0.289 nan 8.370 nan 0.000 0.467 62 F N 1.341 121.302 119.950 0.018 0.000 2.572 62 F HA 0.377 4.903 4.527 -0.001 0.000 0.370 62 F C 0.050 175.942 175.800 0.153 0.000 1.103 62 F CA -0.272 57.760 58.000 0.054 0.000 1.286 62 F CB 0.208 39.205 39.000 -0.005 0.000 1.105 62 F HN 0.034 nan 8.300 nan 0.000 0.583 63 Y N 2.950 123.366 120.300 0.192 0.000 2.376 63 Y HA 0.455 5.004 4.550 -0.001 0.000 0.321 63 Y C -1.161 174.762 175.900 0.038 0.000 1.189 63 Y CA -1.093 57.056 58.100 0.082 0.000 1.069 63 Y CB 1.048 39.544 38.460 0.060 0.000 1.292 63 Y HN 0.441 nan 8.280 nan 0.000 0.430 64 I N 6.535 126.853 120.570 -0.421 0.000 2.301 64 I HA 0.202 4.372 4.170 -0.001 0.000 0.292 64 I C -0.388 175.551 176.117 -0.297 0.000 1.046 64 I CA -0.160 60.959 61.300 -0.302 0.000 1.282 64 I CB 0.248 38.028 38.000 -0.367 0.000 1.409 64 I HN 0.530 nan 8.210 nan 0.000 0.484 65 N N 6.965 125.657 118.700 -0.014 0.000 2.479 65 N HA 0.168 4.907 4.740 -0.001 0.000 0.285 65 N C -0.213 175.308 175.510 0.019 0.000 1.075 65 N CA -0.211 52.899 53.050 0.100 0.000 0.967 65 N CB 0.956 39.540 38.487 0.161 0.000 1.137 65 N HN 0.504 nan 8.380 nan 0.000 0.472 66 N N 0.195 118.914 118.700 0.032 0.000 2.696 66 N HA -0.115 4.624 4.740 -0.001 0.000 0.256 66 N C -2.490 173.014 175.510 -0.009 0.000 1.031 66 N CA 0.246 53.308 53.050 0.020 0.000 0.730 66 N CB -0.949 37.564 38.487 0.043 0.000 0.894 66 N HN 0.451 nan 8.380 nan 0.000 0.544 67 P HA 0.293 nan 4.420 nan 0.000 0.276 67 P C -0.009 177.347 177.300 0.093 0.000 1.243 67 P CA 0.630 63.648 63.100 -0.137 0.000 0.768 67 P CB 0.868 32.224 31.700 -0.573 0.000 0.856 68 K N 1.793 122.343 120.400 0.250 0.000 2.482 68 K HA 0.649 4.968 4.320 -0.001 0.000 0.257 68 K C -1.181 175.541 176.600 0.205 0.000 0.969 68 K CA -0.833 55.577 56.287 0.205 0.000 0.842 68 K CB 2.016 34.591 32.500 0.124 0.000 1.359 68 K HN 0.451 nan 8.250 nan 0.000 0.441 69 V N 0.785 120.782 119.914 0.139 0.000 2.417 69 V HA 0.700 4.819 4.120 -0.001 0.000 0.291 69 V C -0.613 175.477 176.094 -0.005 0.000 1.024 69 V CA -0.255 62.027 62.300 -0.030 0.000 0.861 69 V CB 0.799 32.517 31.823 -0.175 0.000 0.985 69 V HN 0.910 nan 8.190 nan 0.000 0.436 70 E N 5.102 125.258 120.200 -0.072 0.000 2.221 70 E HA 0.545 4.895 4.350 -0.001 0.000 0.268 70 E C -1.032 175.530 176.600 -0.064 0.000 0.933 70 E CA -1.010 55.380 56.400 -0.018 0.000 0.809 70 E CB 2.490 32.185 29.700 -0.008 0.000 1.190 70 E HN 0.755 nan 8.360 nan 0.000 0.406 71 L N 1.747 122.979 121.223 0.016 0.000 2.410 71 L HA 0.110 4.449 4.340 -0.001 0.000 0.273 71 L C 0.267 177.134 176.870 -0.004 0.000 1.152 71 L CA -0.024 54.837 54.840 0.036 0.000 0.855 71 L CB 0.112 42.237 42.059 0.111 0.000 1.129 71 L HN 0.463 nan 8.230 nan 0.000 0.463 72 D N 3.382 123.765 120.400 -0.028 0.000 2.557 72 D HA 0.461 5.101 4.640 -0.001 0.000 0.236 72 D C 0.279 176.566 176.300 -0.022 0.000 1.154 72 D CA 0.412 54.387 54.000 -0.042 0.000 0.985 72 D CB 0.353 41.104 40.800 -0.081 0.000 1.010 72 D HN 0.715 nan 8.370 nan 0.000 0.516 73 G N 1.860 110.661 108.800 0.001 0.000 2.663 73 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 73 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 73 G C -0.513 174.412 174.900 0.041 0.000 1.288 73 G CA -0.912 44.194 45.100 0.010 0.000 0.836 73 G HN 0.377 nan 8.290 nan 0.000 0.584 74 E N 1.088 121.312 120.200 0.040 0.000 2.354 74 E HA 0.542 4.891 4.350 -0.001 0.000 0.269 74 E C -1.393 175.251 176.600 0.073 0.000 1.036 74 E CA -0.937 55.502 56.400 0.065 0.000 0.876 74 E CB 0.536 30.265 29.700 0.049 0.000 1.009 74 E HN 0.461 nan 8.360 nan 0.000 0.416 75 P HA 0.021 nan 4.420 nan 0.000 0.268 75 P C -1.046 176.287 177.300 0.056 0.000 1.204 75 P CA -0.198 62.979 63.100 0.128 0.000 0.768 75 P CB 0.670 32.520 31.700 0.249 0.000 0.842 76 S N 3.062 118.767 115.700 0.008 0.000 2.545 76 S HA 0.570 5.040 4.470 -0.001 0.000 0.275 76 S C 0.121 174.702 174.600 -0.031 0.000 1.299 76 S CA -0.760 57.430 58.200 -0.016 0.000 1.048 76 S CB 0.364 63.543 63.200 -0.036 0.000 0.938 76 S HN 0.364 nan 8.310 nan 0.000 0.496 77 M N 3.304 122.868 119.600 -0.061 0.000 2.253 77 M HA 0.437 4.917 4.480 -0.001 0.000 0.314 77 M C -0.871 175.319 176.300 -0.182 0.000 1.019 77 M CA -0.547 54.669 55.300 -0.139 0.000 0.932 77 M CB 1.689 34.196 32.600 -0.154 0.000 1.606 77 M HN 0.609 nan 8.290 nan 0.000 0.430 78 N N 2.310 120.899 118.700 -0.186 0.000 2.314 78 N HA 0.358 5.097 4.740 -0.001 0.000 0.294 78 N C -1.661 173.768 175.510 -0.135 0.000 1.029 78 N CA -0.522 52.448 53.050 -0.133 0.000 0.845 78 N CB 2.005 40.461 38.487 -0.052 0.000 1.321 78 N HN 0.612 nan 8.380 nan 0.000 0.481 79 Y N 2.305 122.602 120.300 -0.006 0.000 2.697 79 Y HA -0.019 4.530 4.550 -0.001 0.000 0.349 79 Y C 1.474 177.373 175.900 -0.002 0.000 1.120 79 Y CA -0.102 58.000 58.100 0.003 0.000 1.468 79 Y CB 0.691 39.168 38.460 0.028 0.000 1.182 79 Y HN 0.411 nan 8.280 nan 0.000 0.525 80 L N 2.145 123.454 121.223 0.143 0.000 2.399 80 L HA 0.148 4.487 4.340 -0.001 0.000 0.206 80 L C 0.013 176.928 176.870 0.075 0.000 1.261 80 L CA 0.580 55.463 54.840 0.072 0.000 2.863 80 L CB 0.177 42.257 42.059 0.035 0.000 2.728 80 L HN 0.522 nan 8.230 nan 0.000 1.097 81 E N 0.428 120.661 120.200 0.055 0.000 2.165 81 E HA 0.174 4.523 4.350 -0.001 0.000 0.266 81 E C -1.255 175.374 176.600 0.048 0.000 0.889 81 E CA -0.584 55.837 56.400 0.036 0.000 0.756 81 E CB 1.171 30.883 29.700 0.018 0.000 1.131 81 E HN 0.261 nan 8.360 nan 0.000 0.411 82 D N 1.897 122.319 120.400 0.038 0.000 2.425 82 D HA 0.043 4.682 4.640 -0.001 0.000 0.247 82 D C -0.432 175.899 176.300 0.052 0.000 1.147 82 D CA -0.016 54.028 54.000 0.072 0.000 0.879 82 D CB 1.149 41.971 40.800 0.038 0.000 1.179 82 D HN 0.169 nan 8.370 nan 0.000 0.456 83 V N 3.740 123.699 119.914 0.076 0.000 2.407 83 V HA 0.261 4.381 4.120 -0.001 0.000 0.278 83 V C -0.697 175.452 176.094 0.093 0.000 1.037 83 V CA -0.841 61.496 62.300 0.063 0.000 0.900 83 V CB 0.774 32.613 31.823 0.026 0.000 0.983 83 V HN 0.417 nan 8.190 nan 0.000 0.459 84 Y N 5.226 125.507 120.300 -0.032 0.000 2.526 84 Y HA 0.364 4.913 4.550 -0.001 0.000 0.330 84 Y C 0.660 176.508 175.900 -0.086 0.000 1.156 84 Y CA 0.646 58.718 58.100 -0.047 0.000 1.419 84 Y CB 1.441 39.863 38.460 -0.063 0.000 1.250 84 Y HN 0.532 nan 8.280 nan 0.000 0.540 85 V N 4.389 123.897 119.914 -0.677 0.000 3.219 85 V HA 0.442 4.561 4.120 -0.001 0.000 0.240 85 V C 0.734 176.305 176.094 -0.873 0.000 1.222 85 V CA 0.691 62.647 62.300 -0.573 0.000 1.181 85 V CB 0.364 31.870 31.823 -0.528 0.000 0.941 85 V HN 1.013 nan 8.190 nan 0.000 0.471 86 G N -0.462 107.484 108.800 -1.424 0.000 2.579 86 G HA2 0.534 4.494 3.960 -0.001 0.000 0.292 86 G HA3 0.534 4.494 3.960 -0.001 0.000 0.292 86 G C -1.783 172.688 174.900 -0.715 0.000 1.484 86 G CA -0.423 43.991 45.100 -1.143 0.000 0.813 86 G HN -0.034 nan 8.290 nan 0.000 0.515 87 K N -0.676 119.707 120.400 -0.028 0.000 2.400 87 K HA 0.864 5.184 4.320 -0.001 0.000 0.246 87 K C -1.179 175.548 176.600 0.212 0.000 0.995 87 K CA -0.743 55.618 56.287 0.124 0.000 0.840 87 K CB 2.441 35.094 32.500 0.254 0.000 1.293 87 K HN 1.412 nan 8.250 nan 0.000 0.445 88 A N 2.613 125.526 122.820 0.156 0.000 2.562 88 A HA 0.322 4.642 4.320 -0.001 0.000 0.305 88 A C -1.693 175.944 177.584 0.088 0.000 1.059 88 A CA -0.748 51.372 52.037 0.138 0.000 0.835 88 A CB 0.453 19.557 19.000 0.173 0.000 1.299 88 A HN 0.548 nan 8.150 nan 0.000 0.392 89 L N 2.050 123.313 121.223 0.067 0.000 2.375 89 L HA 0.635 4.974 4.340 -0.001 0.000 0.271 89 L C -0.820 176.071 176.870 0.035 0.000 1.107 89 L CA -0.881 53.987 54.840 0.047 0.000 0.806 89 L CB 1.151 43.233 42.059 0.039 0.000 1.146 89 L HN 0.564 nan 8.230 nan 0.000 0.447 90 L N 2.183 123.422 121.223 0.027 0.000 2.406 90 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 90 L C -0.274 176.603 176.870 0.013 0.000 0.980 90 L CA -0.082 54.767 54.840 0.016 0.000 0.831 90 L CB 1.858 43.924 42.059 0.011 0.000 1.253 90 L HN 0.494 nan 8.230 nan 0.000 0.406 91 T N 2.395 116.954 114.554 0.009 0.000 2.779 91 T HA 0.363 4.713 4.350 -0.001 0.000 0.280 91 T C -0.068 174.635 174.700 0.005 0.000 0.987 91 T CA -0.441 61.664 62.100 0.008 0.000 0.966 91 T CB 1.068 69.942 68.868 0.009 0.000 0.933 91 T HN 0.341 nan 8.240 nan 0.000 0.442 92 N N 2.741 121.444 118.700 0.005 0.000 2.936 92 N HA 0.142 4.882 4.740 -0.001 0.000 0.243 92 N C -0.773 174.739 175.510 0.004 0.000 1.149 92 N CA -0.544 52.508 53.050 0.003 0.000 0.914 92 N CB 0.550 39.039 38.487 0.003 0.000 1.179 92 N HN 0.416 nan 8.380 nan 0.000 0.502 93 D N 1.293 121.695 120.400 0.003 0.000 2.881 93 D HA 0.047 4.687 4.640 -0.001 0.000 0.240 93 D C 0.441 176.742 176.300 0.002 0.000 1.249 93 D CA 0.197 54.199 54.000 0.003 0.000 0.839 93 D CB 0.305 41.107 40.800 0.003 0.000 1.042 93 D HN 0.558 nan 8.370 nan 0.000 0.475 94 T N -2.674 111.881 114.554 0.002 0.000 2.927 94 T HA 0.348 4.698 4.350 -0.001 0.000 0.286 94 T C 0.660 175.361 174.700 0.002 0.000 1.040 94 T CA -0.600 61.501 62.100 0.001 0.000 1.010 94 T CB 2.161 71.030 68.868 0.000 0.000 1.177 94 T HN -0.315 nan 8.240 nan 0.000 0.546 95 Q N 0.208 120.009 119.800 0.002 0.000 2.220 95 Q HA 0.335 4.675 4.340 -0.001 0.000 0.205 95 Q C -0.024 175.977 176.000 0.002 0.000 0.865 95 Q CA 0.176 55.981 55.803 0.002 0.000 0.960 95 Q CB 0.389 29.128 28.738 0.002 0.000 1.097 95 Q HN 0.621 nan 8.270 nan 0.000 0.493 96 Q N 0.167 119.968 119.800 0.002 0.000 2.433 96 Q HA 0.299 4.639 4.340 -0.001 0.000 0.279 96 Q C -0.695 175.306 176.000 0.002 0.000 1.105 96 Q CA -0.827 54.977 55.803 0.002 0.000 0.815 96 Q CB 1.702 30.441 28.738 0.001 0.000 1.403 96 Q HN 0.231 nan 8.270 nan 0.000 0.435 97 E N 1.857 122.059 120.200 0.002 0.000 2.384 97 E HA 0.053 4.403 4.350 -0.001 0.000 0.266 97 E C -0.796 175.803 176.600 -0.001 0.000 1.012 97 E CA 0.001 56.402 56.400 0.002 0.000 0.901 97 E CB 0.722 30.424 29.700 0.003 0.000 0.967 97 E HN 0.307 nan 8.360 nan 0.000 0.435 98 Q N 1.442 121.240 119.800 -0.003 0.000 2.347 98 Q HA 0.298 4.638 4.340 -0.001 0.000 0.271 98 Q C -0.662 175.332 176.000 -0.010 0.000 1.064 98 Q CA -0.732 55.068 55.803 -0.006 0.000 0.800 98 Q CB 1.881 30.616 28.738 -0.005 0.000 1.304 98 Q HN 0.671 nan 8.270 nan 0.000 0.438 99 K N 3.184 123.576 120.400 -0.013 0.000 2.206 99 K HA 0.475 4.795 4.320 -0.001 0.000 0.268 99 K C -0.235 176.354 176.600 -0.020 0.000 1.111 99 K CA -0.083 56.193 56.287 -0.019 0.000 0.955 99 K CB -0.508 31.981 32.500 -0.019 0.000 1.406 99 K HN 0.506 nan 8.250 nan 0.000 0.427 100 L N 1.377 122.588 121.223 -0.020 0.000 2.343 100 L HA 0.463 4.803 4.340 -0.001 0.000 0.275 100 L C 0.505 177.359 176.870 -0.025 0.000 1.056 100 L CA -0.948 53.881 54.840 -0.019 0.000 0.804 100 L CB 1.978 44.029 42.059 -0.013 0.000 1.203 100 L HN 0.495 nan 8.230 nan 0.000 0.440 101 K N 1.380 121.764 120.400 -0.027 0.000 2.183 101 K HA 0.303 4.623 4.320 -0.001 0.000 0.274 101 K C -0.193 176.382 176.600 -0.041 0.000 1.009 101 K CA -0.371 55.895 56.287 -0.036 0.000 0.888 101 K CB 1.710 34.187 32.500 -0.039 0.000 1.078 101 K HN 0.680 nan 8.250 nan 0.000 0.459 102 S N 2.938 118.612 115.700 -0.044 0.000 2.580 102 S HA 0.024 4.493 4.470 -0.001 0.000 0.274 102 S C 0.112 174.626 174.600 -0.144 0.000 1.329 102 S CA -0.818 57.349 58.200 -0.056 0.000 1.036 102 S CB 0.998 64.198 63.200 0.000 0.000 0.919 102 S HN 0.565 nan 8.310 nan 0.000 0.515 103 Q N 2.483 122.143 119.800 -0.233 0.000 2.394 103 Q HA 0.252 4.592 4.340 -0.001 0.000 0.248 103 Q C -0.101 175.490 176.000 -0.682 0.000 0.992 103 Q CA -0.389 55.195 55.803 -0.364 0.000 0.888 103 Q CB 0.632 29.172 28.738 -0.330 0.000 1.257 103 Q HN 0.841 nan 8.270 nan 0.000 0.462 104 S N 1.545 116.943 115.700 -0.504 0.000 2.592 104 S HA 0.573 5.042 4.470 -0.001 0.000 0.271 104 S C -0.583 173.614 174.600 -0.672 0.000 1.326 104 S CA -0.565 57.360 58.200 -0.459 0.000 1.024 104 S CB 0.186 63.278 63.200 -0.180 0.000 0.921 104 S HN 0.451 nan 8.310 nan 0.000 0.527 105 F N -0.227 119.718 119.950 -0.009 0.000 2.561 105 F HA 0.602 5.129 4.527 -0.001 0.000 0.321 105 F C 0.515 176.327 175.800 0.021 0.000 1.065 105 F CA -0.823 57.173 58.000 -0.007 0.000 0.934 105 F CB 2.274 41.246 39.000 -0.046 0.000 1.215 105 F HN 0.511 nan 8.300 nan 0.000 0.471 106 T N 0.684 115.376 114.554 0.231 0.000 2.841 106 T HA 0.468 4.818 4.350 -0.001 0.000 0.283 106 T C -1.600 173.193 174.700 0.154 0.000 1.000 106 T CA -0.616 61.589 62.100 0.175 0.000 0.977 106 T CB 1.468 70.412 68.868 0.126 0.000 0.979 106 T HN 0.811 nan 8.240 nan 0.000 0.446 107 C N 4.698 124.083 119.300 0.143 0.000 2.571 107 C HA 0.490 4.949 4.460 -0.001 0.000 0.343 107 C C -0.622 174.444 174.990 0.126 0.000 1.082 107 C CA -0.951 58.117 59.018 0.084 0.000 1.339 107 C CB -0.607 27.119 27.740 -0.024 0.000 1.893 107 C HN 0.923 nan 8.230 nan 0.000 0.445 108 K N 4.714 125.183 120.400 0.114 0.000 2.297 108 K HA 0.384 4.704 4.320 -0.001 0.000 0.286 108 K C -0.221 176.438 176.600 0.099 0.000 1.053 108 K CA 0.048 56.413 56.287 0.131 0.000 0.940 108 K CB 0.796 33.354 32.500 0.097 0.000 1.019 108 K HN 0.776 nan 8.250 nan 0.000 0.475 109 N N 1.703 120.481 118.700 0.131 0.000 2.367 109 N HA 0.188 4.928 4.740 -0.001 0.000 0.278 109 N C -1.553 174.030 175.510 0.122 0.000 1.117 109 N CA -0.399 52.704 53.050 0.089 0.000 0.867 109 N CB 2.172 40.666 38.487 0.012 0.000 1.649 109 N HN 0.330 nan 8.380 nan 0.000 0.479 110 T N 1.601 116.206 114.554 0.085 0.000 2.837 110 T HA 0.313 4.662 4.350 -0.001 0.000 0.285 110 T C -1.036 173.711 174.700 0.078 0.000 0.984 110 T CA -0.317 61.830 62.100 0.078 0.000 1.049 110 T CB 0.965 69.865 68.868 0.054 0.000 0.947 110 T HN 0.343 nan 8.240 nan 0.000 0.472 111 D N 2.418 122.867 120.400 0.080 0.000 2.193 111 D HA 0.530 5.170 4.640 -0.001 0.000 0.244 111 D C -0.063 176.266 176.300 0.049 0.000 1.064 111 D CA -0.183 53.859 54.000 0.071 0.000 0.845 111 D CB 1.400 42.251 40.800 0.086 0.000 1.148 111 D HN 0.598 nan 8.370 nan 0.000 0.464 112 T N -1.509 113.069 114.554 0.041 0.000 2.893 112 T HA 0.696 5.045 4.350 -0.001 0.000 0.293 112 T C -0.432 174.291 174.700 0.037 0.000 1.027 112 T CA -0.825 61.296 62.100 0.034 0.000 0.988 112 T CB 1.103 69.989 68.868 0.030 0.000 1.043 112 T HN 0.038 nan 8.240 nan 0.000 0.461 113 V N 1.192 121.127 119.914 0.035 0.000 2.667 113 V HA 0.861 4.980 4.120 -0.001 0.000 0.308 113 V C 0.338 176.459 176.094 0.046 0.000 1.048 113 V CA -0.831 61.502 62.300 0.055 0.000 0.928 113 V CB 1.636 33.487 31.823 0.046 0.000 1.004 113 V HN 1.158 nan 8.190 nan 0.000 0.444 114 T N 1.836 116.431 114.554 0.068 0.000 2.848 114 T HA 0.793 5.143 4.350 -0.001 0.000 0.285 114 T C -0.753 173.993 174.700 0.076 0.000 0.995 114 T CA 0.064 62.190 62.100 0.044 0.000 0.970 114 T CB 1.341 70.228 68.868 0.032 0.000 0.976 114 T HN 1.385 nan 8.240 nan 0.000 0.441 115 A N 3.106 125.926 122.820 -0.000 0.000 2.422 115 A HA 0.824 5.144 4.320 -0.001 0.000 0.302 115 A C -0.050 177.479 177.584 -0.092 0.000 1.041 115 A CA -0.651 51.368 52.037 -0.030 0.000 0.708 115 A CB 1.794 20.620 19.000 -0.290 0.000 1.257 115 A HN 1.066 nan 8.150 nan 0.000 0.414 116 T N -0.503 114.102 114.554 0.083 0.000 2.906 116 T HA 0.649 4.998 4.350 -0.001 0.000 0.295 116 T C -0.360 174.480 174.700 0.232 0.000 1.061 116 T CA -0.311 61.843 62.100 0.090 0.000 1.000 116 T CB 1.479 70.369 68.868 0.037 0.000 1.103 116 T HN 0.527 nan 8.240 nan 0.000 0.486 117 T N 3.026 117.678 114.554 0.163 0.000 2.727 117 T HA 0.302 4.652 4.350 -0.001 0.000 0.295 117 T C 1.685 176.380 174.700 -0.008 0.000 0.915 117 T CA 0.120 62.277 62.100 0.095 0.000 1.066 117 T CB 0.626 69.534 68.868 0.067 0.000 0.891 117 T HN 0.886 nan 8.240 nan 0.000 0.516 118 T N -0.320 114.208 114.554 -0.044 0.000 3.035 118 T HA 0.033 4.383 4.350 -0.001 0.000 0.259 118 T C 0.536 175.022 174.700 -0.357 0.000 1.078 118 T CA 0.485 62.493 62.100 -0.153 0.000 1.132 118 T CB 0.139 68.953 68.868 -0.090 0.000 0.900 118 T HN 0.623 nan 8.240 nan 0.000 0.480 119 H N 2.116 121.147 119.070 -0.064 0.000 3.108 119 H HA 0.339 4.894 4.556 -0.001 0.000 0.329 119 H C -0.058 175.224 175.328 -0.077 0.000 0.978 119 H CA -0.624 55.386 56.048 -0.064 0.000 1.413 119 H CB 1.650 31.369 29.762 -0.070 0.000 1.670 119 H HN 0.406 nan 8.280 nan 0.000 0.512 120 T N -1.083 113.491 114.554 0.033 0.000 2.698 120 T HA 0.088 4.437 4.350 -0.001 0.000 0.295 120 T C 0.989 175.703 174.700 0.023 0.000 1.007 120 T CA -0.551 61.557 62.100 0.014 0.000 0.980 120 T CB 1.116 70.000 68.868 0.026 0.000 1.036 120 T HN 0.247 nan 8.240 nan 0.000 0.526 121 V N 1.171 121.103 119.914 0.031 0.000 3.063 121 V HA 0.540 4.659 4.120 -0.001 0.000 0.379 121 V C 0.890 177.000 176.094 0.027 0.000 1.310 121 V CA 0.922 63.242 62.300 0.034 0.000 1.333 121 V CB -1.137 30.740 31.823 0.089 0.000 1.331 121 V HN 1.572 nan 8.190 nan 0.000 0.527 122 G N 0.819 109.631 108.800 0.020 0.000 2.730 122 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.686 122 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.686 122 G C 0.456 175.367 174.900 0.019 0.000 1.343 122 G CA 0.161 45.266 45.100 0.010 0.000 0.826 122 G HN 0.902 nan 8.290 nan 0.000 0.582 123 T N -2.488 112.074 114.554 0.014 0.000 3.044 123 T HA 0.255 4.605 4.350 -0.001 0.000 0.250 123 T C 2.295 177.007 174.700 0.020 0.000 1.081 123 T CA 1.728 63.841 62.100 0.021 0.000 1.040 123 T CB -0.007 68.873 68.868 0.020 0.000 0.962 123 T HN 0.912 nan 8.240 nan 0.000 0.506 124 S N 1.301 117.007 115.700 0.009 0.000 2.406 124 S HA 0.266 4.736 4.470 -0.001 0.000 0.228 124 S C 0.619 175.237 174.600 0.031 0.000 1.020 124 S CA 0.426 58.638 58.200 0.019 0.000 0.965 124 S CB -0.280 62.922 63.200 0.004 0.000 0.798 124 S HN 0.592 nan 8.310 nan 0.000 0.488 125 I N 1.972 122.545 120.570 0.004 0.000 2.406 125 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 125 I C -0.333 175.776 176.117 -0.013 0.000 0.999 125 I CA -0.718 60.586 61.300 0.006 0.000 1.124 125 I CB 1.417 39.401 38.000 -0.027 0.000 1.289 125 I HN -0.039 nan 8.210 nan 0.000 0.441 126 Q N 4.358 124.142 119.800 -0.026 0.000 2.312 126 Q HA 0.827 5.167 4.340 -0.001 0.000 0.236 126 Q C -0.433 175.484 176.000 -0.138 0.000 0.965 126 Q CA -0.443 55.339 55.803 -0.036 0.000 0.894 126 Q CB 2.149 30.876 28.738 -0.018 0.000 1.225 126 Q HN 0.830 nan 8.270 nan 0.000 0.478 127 A N 0.504 123.250 122.820 -0.123 0.000 2.569 127 A HA 0.596 4.915 4.320 -0.001 0.000 0.292 127 A C -1.126 176.384 177.584 -0.122 0.000 1.032 127 A CA -0.571 51.289 52.037 -0.295 0.000 0.669 127 A CB 1.104 19.687 19.000 -0.695 0.000 1.290 127 A HN 0.680 nan 8.150 nan 0.000 0.422 128 T N -0.790 113.697 114.554 -0.111 0.000 2.893 128 T HA 0.910 5.259 4.350 -0.001 0.000 0.293 128 T C -0.341 174.425 174.700 0.109 0.000 1.027 128 T CA -0.047 62.130 62.100 0.127 0.000 0.988 128 T CB 1.732 70.667 68.868 0.112 0.000 1.043 128 T HN 2.263 nan 8.240 nan 0.000 0.461 129 A N 2.784 125.818 122.820 0.356 0.000 2.386 129 A HA 0.769 5.089 4.320 -0.001 0.000 0.311 129 A C -0.004 177.757 177.584 0.296 0.000 1.068 129 A CA -1.130 51.079 52.037 0.286 0.000 0.743 129 A CB 1.262 20.482 19.000 0.367 0.000 1.258 129 A HN 1.028 nan 8.150 nan 0.000 0.429 130 K N 0.483 121.012 120.400 0.216 0.000 2.138 130 K HA 0.624 4.944 4.320 -0.001 0.000 0.251 130 K C -1.441 175.351 176.600 0.320 0.000 1.015 130 K CA -0.098 56.316 56.287 0.212 0.000 0.917 130 K CB 0.976 33.546 32.500 0.118 0.000 1.021 130 K HN 0.567 nan 8.250 nan 0.000 0.485 131 F N 0.457 120.469 119.950 0.104 0.000 2.596 131 F HA 0.260 4.787 4.527 -0.001 0.000 0.311 131 F C -1.287 174.521 175.800 0.013 0.000 1.116 131 F CA -0.435 57.622 58.000 0.094 0.000 0.957 131 F CB 2.096 41.232 39.000 0.226 0.000 1.250 131 F HN 0.788 nan 8.300 nan 0.000 0.444 132 T N 3.953 117.997 114.554 -0.850 0.000 2.856 132 T HA 0.678 5.028 4.350 -0.001 0.000 0.283 132 T C -1.070 172.954 174.700 -1.127 0.000 1.008 132 T CA -0.639 61.022 62.100 -0.733 0.000 0.997 132 T CB 1.268 69.944 68.868 -0.321 0.000 0.992 132 T HN 0.497 nan 8.240 nan 0.000 0.454 133 V N 6.399 125.891 119.914 -0.702 0.000 2.521 133 V HA 0.282 4.402 4.120 -0.001 0.000 0.286 133 V C -1.523 174.400 176.094 -0.284 0.000 1.034 133 V CA -1.388 60.583 62.300 -0.548 0.000 1.045 133 V CB 0.465 32.158 31.823 -0.217 0.000 0.974 133 V HN 0.822 nan 8.190 nan 0.000 0.480 134 P HA 0.257 nan 4.420 nan 0.000 0.241 134 P C -0.809 176.586 177.300 0.159 0.000 1.760 134 P CA 0.310 63.407 63.100 -0.005 0.000 1.081 134 P CB -0.492 31.257 31.700 0.082 0.000 1.975 135 F N 1.381 121.292 119.950 -0.065 0.000 2.654 135 F HA 0.366 4.893 4.527 -0.001 0.000 0.315 135 F C -1.986 173.793 175.800 -0.036 0.000 1.042 135 F CA -0.555 57.427 58.000 -0.030 0.000 1.048 135 F CB 1.501 40.497 39.000 -0.007 0.000 1.287 135 F HN 0.008 nan 8.300 nan 0.000 0.501 136 N N 4.745 123.107 118.700 -0.562 0.000 2.976 136 N HA 0.111 4.851 4.740 -0.001 0.000 0.249 136 N C -0.840 174.416 175.510 -0.424 0.000 1.258 136 N CA -0.053 52.815 53.050 -0.303 0.000 0.864 136 N CB 1.544 39.934 38.487 -0.161 0.000 1.551 136 N HN 0.841 nan 8.380 nan 0.000 0.607 137 E N 1.231 121.240 120.200 -0.320 0.000 2.473 137 E HA 0.295 4.644 4.350 -0.001 0.000 0.204 137 E C 0.419 177.001 176.600 -0.029 0.000 0.994 137 E CA 0.789 57.085 56.400 -0.173 0.000 0.945 137 E CB 0.556 30.244 29.700 -0.021 0.000 0.990 137 E HN 0.462 nan 8.360 nan 0.000 0.493 138 T N -1.536 113.012 114.554 -0.010 0.000 2.985 138 T HA 0.287 4.636 4.350 -0.001 0.000 0.254 138 T C 1.104 175.759 174.700 -0.075 0.000 1.021 138 T CA 0.466 62.562 62.100 -0.006 0.000 0.957 138 T CB 0.628 69.532 68.868 0.060 0.000 1.047 138 T HN 0.296 nan 8.240 nan 0.000 0.511 139 G N 1.386 110.142 108.800 -0.073 0.000 2.179 139 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.260 139 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.260 139 G C 0.152 175.013 174.900 -0.064 0.000 0.977 139 G CA 0.231 45.284 45.100 -0.079 0.000 0.641 139 G HN 0.536 nan 8.290 nan 0.000 0.533 140 V N 1.891 121.779 119.914 -0.044 0.000 2.417 140 V HA 0.733 4.853 4.120 -0.001 0.000 0.291 140 V C 0.568 176.659 176.094 -0.005 0.000 1.024 140 V CA -0.030 62.253 62.300 -0.028 0.000 0.861 140 V CB 1.595 33.405 31.823 -0.023 0.000 0.985 140 V HN 0.943 nan 8.190 nan 0.000 0.436 141 S N 5.455 121.144 115.700 -0.019 0.000 2.664 141 S HA 0.880 5.350 4.470 -0.001 0.000 0.304 141 S C -1.091 173.494 174.600 -0.025 0.000 1.099 141 S CA -0.808 57.377 58.200 -0.023 0.000 1.003 141 S CB 1.986 65.155 63.200 -0.053 0.000 1.092 141 S HN 0.346 nan 8.310 nan 0.000 0.525 142 L N 1.892 123.090 121.223 -0.042 0.000 2.385 142 L HA 0.716 5.056 4.340 -0.001 0.000 0.273 142 L C 0.076 176.883 176.870 -0.106 0.000 0.990 142 L CA 0.065 54.876 54.840 -0.049 0.000 0.821 142 L CB 1.922 43.968 42.059 -0.022 0.000 1.279 142 L HN 1.151 nan 8.230 nan 0.000 0.412 143 T N -0.687 113.817 114.554 -0.083 0.000 2.876 143 T HA 0.927 5.276 4.350 -0.001 0.000 0.289 143 T C -0.061 174.611 174.700 -0.047 0.000 1.014 143 T CA -0.378 61.662 62.100 -0.100 0.000 0.986 143 T CB 1.909 70.732 68.868 -0.075 0.000 1.021 143 T HN 0.620 nan 8.240 nan 0.000 0.458 144 T N -0.325 114.219 114.554 -0.018 0.000 2.633 144 T HA 0.883 5.233 4.350 -0.001 0.000 0.262 144 T C -0.083 174.637 174.700 0.034 0.000 0.920 144 T CA -0.595 61.496 62.100 -0.014 0.000 1.062 144 T CB 1.063 69.883 68.868 -0.080 0.000 1.390 144 T HN 1.275 nan 8.240 nan 0.000 0.549 145 S N -1.055 114.628 115.700 -0.030 0.000 2.618 145 S HA 0.718 5.188 4.470 -0.001 0.000 0.277 145 S C -2.103 172.441 174.600 -0.094 0.000 1.138 145 S CA -0.958 57.274 58.200 0.054 0.000 0.844 145 S CB 1.073 64.322 63.200 0.082 0.000 1.127 145 S HN 0.691 nan 8.310 nan 0.000 0.474 146 Y N 0.478 120.847 120.300 0.116 0.000 2.376 146 Y HA 0.643 5.192 4.550 -0.001 0.000 0.340 146 Y C 0.525 176.508 175.900 0.138 0.000 0.965 146 Y CA -0.562 57.575 58.100 0.062 0.000 1.078 146 Y CB 2.298 40.726 38.460 -0.053 0.000 1.193 146 Y HN 0.798 nan 8.280 nan 0.000 0.452 147 S N 2.680 118.526 115.700 0.242 0.000 2.513 147 S HA 0.251 4.720 4.470 -0.001 0.000 0.276 147 S C 0.573 175.329 174.600 0.260 0.000 1.254 147 S CA -0.404 57.947 58.200 0.251 0.000 1.053 147 S CB 0.219 63.503 63.200 0.139 0.000 0.958 147 S HN 0.572 nan 8.310 nan 0.000 0.491 148 F N 3.268 123.242 119.950 0.040 0.000 2.293 148 F HA 0.197 4.723 4.527 -0.001 0.000 0.297 148 F C 2.320 178.123 175.800 0.006 0.000 1.089 148 F CA 0.977 58.986 58.000 0.015 0.000 1.377 148 F CB -0.548 38.444 39.000 -0.014 0.000 1.051 148 F HN 0.725 nan 8.300 nan 0.000 0.511 149 A N -1.294 121.639 122.820 0.188 0.000 2.220 149 A HA 0.171 4.490 4.320 -0.001 0.000 0.211 149 A C 0.563 178.186 177.584 0.064 0.000 1.176 149 A CA 0.005 52.101 52.037 0.099 0.000 0.834 149 A CB -0.256 18.787 19.000 0.071 0.000 0.868 149 A HN 0.161 nan 8.150 nan 0.000 0.488 150 N N -0.258 118.483 118.700 0.068 0.000 2.269 150 N HA 0.234 4.973 4.740 -0.001 0.000 0.304 150 N C -1.153 174.376 175.510 0.031 0.000 1.072 150 N CA -0.205 52.870 53.050 0.042 0.000 0.802 150 N CB 1.438 39.951 38.487 0.042 0.000 1.348 150 N HN -0.099 nan 8.380 nan 0.000 0.484 151 T N 1.688 116.247 114.554 0.010 0.000 3.842 151 T HA 0.146 4.496 4.350 -0.001 0.000 0.267 151 T C 0.179 174.881 174.700 0.004 0.000 1.173 151 T CA 0.009 62.106 62.100 -0.004 0.000 1.142 151 T CB -1.069 67.781 68.868 -0.030 0.000 1.191 151 T HN 0.360 nan 8.240 nan 0.000 0.895 152 N N 1.180 119.891 118.700 0.018 0.000 2.477 152 N HA 0.587 5.327 4.740 -0.001 0.000 0.284 152 N C 0.013 175.523 175.510 -0.000 0.000 1.182 152 N CA -0.954 52.102 53.050 0.009 0.000 0.949 152 N CB 1.293 39.789 38.487 0.015 0.000 1.204 152 N HN 0.368 nan 8.380 nan 0.000 0.526 153 T N -1.643 112.903 114.554 -0.013 0.000 2.841 153 T HA 0.280 4.630 4.350 -0.001 0.000 0.283 153 T C -0.837 173.837 174.700 -0.043 0.000 1.000 153 T CA -1.011 61.071 62.100 -0.031 0.000 0.977 153 T CB 1.230 70.088 68.868 -0.016 0.000 0.979 153 T HN 0.449 nan 8.240 nan 0.000 0.446 154 N N 2.000 120.653 118.700 -0.078 0.000 2.443 154 N HA 0.405 5.144 4.740 -0.001 0.000 0.295 154 N C -1.303 174.180 175.510 -0.044 0.000 1.076 154 N CA -0.363 52.650 53.050 -0.062 0.000 0.919 154 N CB 1.995 40.433 38.487 -0.082 0.000 1.176 154 N HN 0.735 nan 8.380 nan 0.000 0.487 155 T N 2.188 116.729 114.554 -0.022 0.000 2.881 155 T HA 0.355 4.705 4.350 -0.001 0.000 0.291 155 T C -0.804 173.893 174.700 -0.005 0.000 0.990 155 T CA -0.806 61.289 62.100 -0.008 0.000 0.976 155 T CB 0.576 69.444 68.868 -0.000 0.000 0.970 155 T HN 0.799 nan 8.240 nan 0.000 0.438 156 N N 0.851 119.550 118.700 -0.001 0.000 2.509 156 N HA 0.813 5.553 4.740 -0.001 0.000 0.280 156 N C -0.806 174.710 175.510 0.010 0.000 1.306 156 N CA -0.807 52.245 53.050 0.002 0.000 0.782 156 N CB 2.007 40.492 38.487 -0.003 0.000 1.493 156 N HN 0.557 nan 8.380 nan 0.000 0.498 157 S N -0.699 115.008 115.700 0.012 0.000 2.671 157 S HA 0.648 5.117 4.470 -0.001 0.000 0.277 157 S C -1.523 173.090 174.600 0.021 0.000 1.165 157 S CA -0.985 57.227 58.200 0.020 0.000 0.822 157 S CB 1.708 64.921 63.200 0.023 0.000 1.150 157 S HN 0.681 nan 8.310 nan 0.000 0.479 158 K N 0.620 121.038 120.400 0.030 0.000 2.616 158 K HA 0.261 4.581 4.320 -0.001 0.000 0.255 158 K C -1.666 174.962 176.600 0.048 0.000 0.995 158 K CA -0.191 56.115 56.287 0.032 0.000 0.860 158 K CB 2.112 34.627 32.500 0.026 0.000 1.264 158 K HN 0.781 nan 8.250 nan 0.000 0.451 159 E N 4.513 124.742 120.200 0.047 0.000 2.220 159 E HA 0.065 4.415 4.350 -0.001 0.000 0.272 159 E C -0.174 176.468 176.600 0.069 0.000 1.099 159 E CA -0.396 56.042 56.400 0.064 0.000 0.907 159 E CB 0.407 30.140 29.700 0.056 0.000 1.022 159 E HN 0.263 nan 8.360 nan 0.000 0.428 160 I N 3.845 124.479 120.570 0.106 0.000 2.472 160 I HA 0.111 4.280 4.170 -0.001 0.000 0.290 160 I C 0.675 176.885 176.117 0.155 0.000 1.016 160 I CA -0.465 60.883 61.300 0.081 0.000 1.348 160 I CB 0.879 38.921 38.000 0.069 0.000 1.417 160 I HN 0.447 nan 8.210 nan 0.000 0.521 161 T N 2.419 117.025 114.554 0.086 0.000 2.772 161 T HA 0.435 4.785 4.350 -0.001 0.000 0.288 161 T C -0.257 174.529 174.700 0.143 0.000 0.994 161 T CA -0.662 61.531 62.100 0.154 0.000 0.951 161 T CB 0.337 69.261 68.868 0.094 0.000 0.933 161 T HN 0.457 nan 8.240 nan 0.000 0.447 162 H N 4.044 123.205 119.070 0.151 0.000 2.641 162 H HA 0.274 4.829 4.556 -0.001 0.000 0.295 162 H C -0.281 175.190 175.328 0.237 0.000 1.070 162 H CA -0.941 55.270 56.048 0.272 0.000 1.257 162 H CB 0.672 30.598 29.762 0.274 0.000 1.393 162 H HN 0.532 nan 8.280 nan 0.000 0.464 163 N N 3.749 122.653 118.700 0.340 0.000 2.500 163 N HA 0.091 4.831 4.740 -0.001 0.000 0.236 163 N C -0.308 175.394 175.510 0.319 0.000 1.022 163 N CA -0.279 52.923 53.050 0.253 0.000 0.935 163 N CB 1.927 40.504 38.487 0.150 0.000 1.147 163 N HN 0.283 nan 8.380 nan 0.000 0.512 164 V N 4.945 125.008 119.914 0.248 0.000 2.385 164 V HA 0.276 4.395 4.120 -0.001 0.000 0.269 164 V C -1.690 174.487 176.094 0.138 0.000 1.043 164 V CA -1.336 61.076 62.300 0.187 0.000 0.906 164 V CB 1.179 33.075 31.823 0.123 0.000 0.995 164 V HN 0.457 nan 8.190 nan 0.000 0.467 165 P HA 0.161 nan 4.420 nan 0.000 0.276 165 P C 0.004 177.299 177.300 -0.008 0.000 1.261 165 P CA -0.290 62.830 63.100 0.033 0.000 0.800 165 P CB 0.787 32.512 31.700 0.042 0.000 1.066 166 S N 0.970 116.635 115.700 -0.059 0.000 2.571 166 S HA -0.048 4.422 4.470 -0.001 0.000 0.298 166 S C 0.018 174.600 174.600 -0.030 0.000 1.280 166 S CA 0.228 58.384 58.200 -0.073 0.000 1.052 166 S CB -0.526 62.631 63.200 -0.071 0.000 0.799 166 S HN 0.290 nan 8.310 nan 0.000 0.501 167 Q N 2.318 122.101 119.800 -0.028 0.000 2.348 167 Q HA 0.426 4.766 4.340 -0.001 0.000 0.271 167 Q C -1.407 174.568 176.000 -0.042 0.000 1.067 167 Q CA -0.778 55.008 55.803 -0.027 0.000 0.839 167 Q CB 1.437 30.161 28.738 -0.024 0.000 1.354 167 Q HN 0.682 nan 8.270 nan 0.000 0.447 168 D N 1.733 122.103 120.400 -0.051 0.000 2.359 168 D HA 0.418 5.058 4.640 -0.001 0.000 0.230 168 D C -0.510 175.742 176.300 -0.079 0.000 1.118 168 D CA -0.144 53.823 54.000 -0.054 0.000 0.844 168 D CB 0.595 41.368 40.800 -0.045 0.000 1.059 168 D HN 0.273 nan 8.370 nan 0.000 0.493 169 I N 2.323 122.852 120.570 -0.069 0.000 2.404 169 I HA 0.235 4.404 4.170 -0.001 0.000 0.293 169 I C -0.002 176.083 176.117 -0.053 0.000 0.992 169 I CA -0.673 60.577 61.300 -0.083 0.000 1.149 169 I CB 1.805 39.763 38.000 -0.069 0.000 1.315 169 I HN 0.099 nan 8.210 nan 0.000 0.446 170 L N 7.267 128.458 121.223 -0.054 0.000 2.282 170 L HA 0.363 4.703 4.340 -0.001 0.000 0.287 170 L C -0.703 176.159 176.870 -0.013 0.000 1.075 170 L CA -0.381 54.443 54.840 -0.028 0.000 0.839 170 L CB 0.508 42.554 42.059 -0.022 0.000 1.219 170 L HN 0.338 nan 8.230 nan 0.000 0.434 171 V N 6.407 126.316 119.914 -0.008 0.000 2.407 171 V HA 0.358 4.477 4.120 -0.001 0.000 0.278 171 V C -1.935 174.161 176.094 0.004 0.000 1.037 171 V CA -1.900 60.401 62.300 0.001 0.000 0.900 171 V CB 1.089 32.913 31.823 0.001 0.000 0.983 171 V HN 0.551 nan 8.190 nan 0.000 0.459 172 P HA 0.147 nan 4.420 nan 0.000 0.272 172 P C -0.269 177.036 177.300 0.007 0.000 1.248 172 P CA -0.119 62.986 63.100 0.009 0.000 0.799 172 P CB 0.458 32.165 31.700 0.012 0.000 0.997 173 A N 1.374 124.198 122.820 0.006 0.000 2.477 173 A HA 0.125 4.445 4.320 -0.001 0.000 0.246 173 A C 0.656 178.243 177.584 0.006 0.000 1.078 173 A CA -0.138 51.902 52.037 0.005 0.000 0.770 173 A CB -1.043 17.959 19.000 0.005 0.000 1.011 173 A HN 0.744 nan 8.150 nan 0.000 0.494 174 N N 0.344 119.048 118.700 0.005 0.000 2.740 174 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 174 N C -0.602 174.913 175.510 0.008 0.000 1.062 174 N CA 1.506 54.560 53.050 0.006 0.000 0.704 174 N CB -1.156 37.335 38.487 0.005 0.000 0.968 174 N HN 0.713 nan 8.380 nan 0.000 0.547 175 T N 0.366 114.925 114.554 0.008 0.000 2.848 175 T HA 0.355 4.705 4.350 -0.001 0.000 0.285 175 T C 0.262 174.969 174.700 0.011 0.000 0.995 175 T CA -0.273 61.834 62.100 0.011 0.000 0.970 175 T CB 2.535 71.410 68.868 0.012 0.000 0.976 175 T HN -0.088 nan 8.240 nan 0.000 0.441 176 T N 2.304 116.866 114.554 0.013 0.000 2.928 176 T HA 0.659 5.009 4.350 -0.001 0.000 0.284 176 T C -0.535 174.176 174.700 0.020 0.000 1.008 176 T CA -0.433 61.676 62.100 0.016 0.000 1.057 176 T CB 1.311 70.189 68.868 0.016 0.000 1.018 176 T HN 0.323 nan 8.240 nan 0.000 0.493 177 V N 2.198 122.125 119.914 0.022 0.000 2.789 177 V HA 0.470 4.589 4.120 -0.001 0.000 0.311 177 V C -0.469 175.645 176.094 0.034 0.000 1.073 177 V CA -0.815 61.501 62.300 0.027 0.000 0.921 177 V CB 2.076 33.913 31.823 0.023 0.000 1.009 177 V HN 0.927 nan 8.190 nan 0.000 0.426 178 E N 3.800 124.024 120.200 0.040 0.000 2.179 178 E HA 0.687 5.037 4.350 -0.001 0.000 0.275 178 E C -1.768 174.864 176.600 0.053 0.000 0.945 178 E CA -0.478 55.950 56.400 0.048 0.000 0.792 178 E CB 2.010 31.738 29.700 0.047 0.000 1.125 178 E HN 0.424 nan 8.360 nan 0.000 0.397 179 V N 6.131 126.081 119.914 0.060 0.000 2.444 179 V HA 0.415 4.534 4.120 -0.001 0.000 0.294 179 V C -0.231 175.885 176.094 0.037 0.000 1.022 179 V CA -0.637 61.697 62.300 0.055 0.000 0.850 179 V CB 1.342 33.204 31.823 0.066 0.000 0.992 179 V HN 0.709 nan 8.190 nan 0.000 0.426 180 I N 3.986 124.568 120.570 0.020 0.000 2.389 180 I HA 0.731 4.901 4.170 -0.001 0.000 0.288 180 I C 0.295 176.363 176.117 -0.082 0.000 0.999 180 I CA -0.374 60.911 61.300 -0.026 0.000 1.129 180 I CB 1.826 39.867 38.000 0.068 0.000 1.288 180 I HN 0.715 nan 8.210 nan 0.000 0.444 181 A N 7.019 129.647 122.820 -0.320 0.000 2.317 181 A HA 0.834 5.154 4.320 -0.001 0.000 0.327 181 A C -1.277 176.115 177.584 -0.321 0.000 1.178 181 A CA -0.312 51.491 52.037 -0.390 0.000 0.817 181 A CB 0.706 19.318 19.000 -0.647 0.000 1.189 181 A HN 0.701 nan 8.150 nan 0.000 0.489 182 Y N -0.162 119.937 120.300 -0.335 0.000 2.571 182 Y HA 0.696 5.246 4.550 -0.001 0.000 0.341 182 Y C -1.304 174.474 175.900 -0.204 0.000 1.076 182 Y CA -1.519 56.422 58.100 -0.265 0.000 1.029 182 Y CB 1.299 39.662 38.460 -0.163 0.000 1.308 182 Y HN 0.559 nan 8.280 nan 0.000 0.461 183 L N 3.621 124.812 121.223 -0.052 0.000 2.272 183 L HA 0.498 4.838 4.340 -0.001 0.000 0.289 183 L C -0.646 176.262 176.870 0.063 0.000 1.032 183 L CA -0.692 54.100 54.840 -0.079 0.000 0.810 183 L CB 1.101 43.053 42.059 -0.178 0.000 1.205 183 L HN 0.672 nan 8.230 nan 0.000 0.422 184 K N 5.048 125.496 120.400 0.079 0.000 2.368 184 K HA 0.249 4.568 4.320 -0.001 0.000 0.282 184 K C -0.534 176.169 176.600 0.171 0.000 1.035 184 K CA -0.402 55.974 56.287 0.149 0.000 0.973 184 K CB 0.626 33.197 32.500 0.119 0.000 0.957 184 K HN 0.422 nan 8.250 nan 0.000 0.474 185 K N 1.747 122.246 120.400 0.165 0.000 2.156 185 K HA 0.432 4.752 4.320 -0.001 0.000 0.250 185 K C -0.957 175.724 176.600 0.135 0.000 0.955 185 K CA -0.769 55.594 56.287 0.127 0.000 0.855 185 K CB 2.213 34.758 32.500 0.076 0.000 1.101 185 K HN 0.324 nan 8.250 nan 0.000 0.434 186 V N 2.439 122.352 119.914 -0.001 0.000 2.569 186 V HA 0.270 4.390 4.120 -0.001 0.000 0.301 186 V C -1.187 174.773 176.094 -0.223 0.000 1.044 186 V CA -0.872 61.334 62.300 -0.157 0.000 0.874 186 V CB 1.761 33.354 31.823 -0.383 0.000 1.002 186 V HN 0.786 nan 8.190 nan 0.000 0.424 187 N N 4.903 123.513 118.700 -0.150 0.000 2.430 187 N HA 0.388 5.128 4.740 -0.001 0.000 0.265 187 N C -0.791 174.628 175.510 -0.151 0.000 1.100 187 N CA 0.217 53.197 53.050 -0.116 0.000 0.961 187 N CB 1.664 40.117 38.487 -0.058 0.000 1.075 187 N HN 0.756 nan 8.380 nan 0.000 0.478 188 V N 3.230 123.077 119.914 -0.112 0.000 2.378 188 V HA 0.581 4.701 4.120 -0.001 0.000 0.288 188 V C -0.860 175.310 176.094 0.126 0.000 1.016 188 V CA -0.532 61.751 62.300 -0.029 0.000 0.840 188 V CB 0.518 32.297 31.823 -0.074 0.000 0.994 188 V HN 0.584 nan 8.190 nan 0.000 0.431 189 K N 4.479 124.892 120.400 0.023 0.000 2.385 189 K HA 0.944 5.264 4.320 -0.001 0.000 0.248 189 K C -0.114 176.243 176.600 -0.406 0.000 0.955 189 K CA -0.370 55.806 56.287 -0.185 0.000 0.816 189 K CB 2.445 34.860 32.500 -0.142 0.000 1.250 189 K HN 1.126 nan 8.250 nan 0.000 0.434 190 G N 0.954 109.227 108.800 -0.879 0.000 2.321 190 G HA2 0.133 4.092 3.960 -0.001 0.000 0.296 190 G HA3 0.133 4.092 3.960 -0.001 0.000 0.296 190 G C -1.738 172.799 174.900 -0.605 0.000 1.287 190 G CA -0.752 43.968 45.100 -0.632 0.000 0.846 190 G HN 0.451 nan 8.290 nan 0.000 0.508 191 N N -0.876 117.659 118.700 -0.275 0.000 2.459 191 N HA 0.785 5.524 4.740 -0.001 0.000 0.288 191 N C -0.171 175.271 175.510 -0.113 0.000 1.186 191 N CA -0.220 52.723 53.050 -0.178 0.000 0.917 191 N CB 1.991 40.401 38.487 -0.128 0.000 1.219 191 N HN 1.115 nan 8.380 nan 0.000 0.525 192 V N -2.533 117.257 119.914 -0.206 0.000 3.130 192 V HA 0.703 4.823 4.120 -0.001 0.000 0.310 192 V C -0.855 175.053 176.094 -0.310 0.000 1.158 192 V CA -1.087 61.026 62.300 -0.311 0.000 1.029 192 V CB 2.056 33.505 31.823 -0.623 0.000 1.057 192 V HN 0.657 nan 8.190 nan 0.000 0.436 193 K N 2.025 122.257 120.400 -0.280 0.000 2.259 193 K HA 0.797 5.116 4.320 -0.001 0.000 0.252 193 K C -1.726 174.687 176.600 -0.311 0.000 0.936 193 K CA -0.815 55.322 56.287 -0.249 0.000 0.810 193 K CB 2.172 34.584 32.500 -0.148 0.000 1.143 193 K HN 0.401 nan 8.250 nan 0.000 0.427 194 L N 2.975 123.977 121.223 -0.368 0.000 2.276 194 L HA 0.333 4.673 4.340 -0.001 0.000 0.286 194 L C -0.578 176.177 176.870 -0.192 0.000 1.024 194 L CA -0.570 53.935 54.840 -0.559 0.000 0.826 194 L CB 1.262 42.687 42.059 -1.057 0.000 1.211 194 L HN 0.643 nan 8.230 nan 0.000 0.422 195 V N 0.871 120.834 119.914 0.083 0.000 2.735 195 V HA 1.130 5.249 4.120 -0.001 0.000 0.310 195 V C -0.101 176.147 176.094 0.257 0.000 1.061 195 V CA -0.122 62.271 62.300 0.156 0.000 0.913 195 V CB 1.495 33.353 31.823 0.057 0.000 1.005 195 V HN 0.762 nan 8.190 nan 0.000 0.428 196 G N 3.065 111.966 108.800 0.169 0.000 2.634 196 G HA2 0.614 4.574 3.960 -0.001 0.000 0.309 196 G HA3 0.614 4.574 3.960 -0.001 0.000 0.309 196 G C -1.923 173.010 174.900 0.055 0.000 1.299 196 G CA -0.756 44.395 45.100 0.084 0.000 0.798 196 G HN 0.767 nan 8.290 nan 0.000 0.490 197 Q N 0.166 119.987 119.800 0.036 0.000 2.397 197 Q HA 0.520 4.859 4.340 -0.001 0.000 0.260 197 Q C -0.525 175.509 176.000 0.056 0.000 1.002 197 Q CA -0.417 55.414 55.803 0.047 0.000 0.716 197 Q CB 2.237 31.008 28.738 0.055 0.000 1.258 197 Q HN 0.424 nan 8.270 nan 0.000 0.477 198 V N 2.268 122.212 119.914 0.050 0.000 2.508 198 V HA 0.409 4.529 4.120 -0.001 0.000 0.281 198 V C 0.358 176.518 176.094 0.111 0.000 1.041 198 V CA -0.182 62.157 62.300 0.065 0.000 1.016 198 V CB 0.746 32.583 31.823 0.023 0.000 0.984 198 V HN 0.815 nan 8.190 nan 0.000 0.478 199 S N 3.625 119.426 115.700 0.168 0.000 2.704 199 S HA 1.004 5.474 4.470 -0.001 0.000 0.305 199 S C -0.016 174.746 174.600 0.269 0.000 1.107 199 S CA 0.054 58.365 58.200 0.186 0.000 0.993 199 S CB 2.031 65.331 63.200 0.168 0.000 1.110 199 S HN 2.080 nan 8.310 nan 0.000 0.534 200 G N 0.210 109.160 108.800 0.250 0.000 2.423 200 G HA2 0.390 4.350 3.960 -0.001 0.000 0.684 200 G HA3 0.390 4.350 3.960 -0.001 0.000 0.684 200 G C -0.667 174.382 174.900 0.248 0.000 1.309 200 G CA -0.350 44.904 45.100 0.257 0.000 0.950 200 G HN 2.066 nan 8.290 nan 0.000 0.587 201 S N -1.358 114.297 115.700 -0.074 0.000 2.588 201 S HA 0.793 5.263 4.470 -0.001 0.000 0.275 201 S C -0.712 173.363 174.600 -0.874 0.000 1.130 201 S CA -0.059 58.004 58.200 -0.227 0.000 0.855 201 S CB 2.390 65.592 63.200 0.003 0.000 1.116 201 S HN 1.538 nan 8.310 nan 0.000 0.472 202 E N 0.518 120.183 120.200 -0.890 0.000 2.179 202 E HA 0.605 4.955 4.350 -0.001 0.000 0.275 202 E C -1.376 175.015 176.600 -0.349 0.000 0.945 202 E CA -1.027 54.862 56.400 -0.853 0.000 0.792 202 E CB 0.982 30.329 29.700 -0.587 0.000 1.125 202 E HN 0.772 nan 8.360 nan 0.000 0.397 203 W N 2.623 123.732 121.300 -0.318 0.000 2.627 203 W HA 0.851 5.511 4.660 -0.001 0.000 0.339 203 W C -0.122 176.044 176.519 -0.587 0.000 1.058 203 W CA -0.550 56.553 57.345 -0.402 0.000 1.223 203 W CB 1.281 30.565 29.460 -0.293 0.000 1.389 203 W HN 0.712 nan 8.180 nan 0.000 0.541 204 G N 0.706 108.883 108.800 -1.038 0.000 2.827 204 G HA2 0.594 4.553 3.960 -0.001 0.000 0.202 204 G HA3 0.594 4.553 3.960 -0.001 0.000 0.202 204 G C -1.577 172.950 174.900 -0.623 0.000 1.185 204 G CA -0.716 43.908 45.100 -0.794 0.000 0.920 204 G HN 0.878 nan 8.290 nan 0.000 0.550 205 E N -1.267 118.816 120.200 -0.194 0.000 2.378 205 E HA 0.453 4.803 4.350 -0.001 0.000 0.283 205 E C -1.606 175.099 176.600 0.174 0.000 0.979 205 E CA -0.913 55.516 56.400 0.048 0.000 0.795 205 E CB 2.310 32.017 29.700 0.011 0.000 1.221 205 E HN 0.681 nan 8.360 nan 0.000 0.428 206 I N 3.786 124.430 120.570 0.123 0.000 2.307 206 I HA 0.431 4.601 4.170 -0.001 0.000 0.289 206 I C -2.478 173.612 176.117 -0.046 0.000 1.021 206 I CA -2.387 58.887 61.300 -0.044 0.000 1.224 206 I CB 0.962 38.796 38.000 -0.278 0.000 1.376 206 I HN 0.547 nan 8.210 nan 0.000 0.470 207 P HA 0.090 nan 4.420 nan 0.000 0.273 207 P C -0.509 176.860 177.300 0.115 0.000 1.250 207 P CA -0.244 62.892 63.100 0.061 0.000 0.793 207 P CB 0.348 32.086 31.700 0.064 0.000 1.011 208 S N 0.174 115.955 115.700 0.135 0.000 2.498 208 S HA 0.141 4.611 4.470 -0.001 0.000 0.281 208 S C -0.630 174.086 174.600 0.193 0.000 1.265 208 S CA -0.285 58.023 58.200 0.180 0.000 1.071 208 S CB -0.700 62.577 63.200 0.129 0.000 0.894 208 S HN 0.475 nan 8.310 nan 0.000 0.491 209 Y N 5.208 125.564 120.300 0.093 0.000 2.338 209 Y HA 0.494 5.043 4.550 -0.001 0.000 0.328 209 Y C 0.587 176.458 175.900 -0.048 0.000 0.965 209 Y CA -0.682 57.416 58.100 -0.005 0.000 1.208 209 Y CB 0.393 38.813 38.460 -0.066 0.000 1.132 209 Y HN 0.846 nan 8.280 nan 0.000 0.469 210 L N 2.455 123.387 121.223 -0.486 0.000 5.323 210 L HA -0.438 3.901 4.340 -0.001 0.000 0.053 210 L C 1.932 178.755 176.870 -0.079 0.000 3.097 210 L CA 2.041 56.648 54.840 -0.389 0.000 1.447 210 L CB -2.214 39.493 42.059 -0.587 0.000 2.992 210 L HN 0.912 nan 8.230 nan 0.000 0.968 211 A N -1.335 121.498 122.820 0.022 0.000 2.072 211 A HA 0.367 4.687 4.320 -0.001 0.000 0.216 211 A C 0.621 178.427 177.584 0.369 0.000 1.156 211 A CA 0.715 52.861 52.037 0.182 0.000 0.701 211 A CB -0.325 18.763 19.000 0.148 0.000 0.816 211 A HN 0.563 nan 8.150 nan 0.000 0.458 212 F N 1.209 121.196 119.950 0.061 0.000 2.471 212 F HA 0.361 4.888 4.527 -0.001 0.000 0.353 212 F C -1.935 173.984 175.800 0.199 0.000 1.113 212 F CA -3.131 54.955 58.000 0.143 0.000 1.262 212 F CB 0.087 39.227 39.000 0.233 0.000 1.146 212 F HN 0.062 nan 8.300 nan 0.000 0.578 213 P HA 0.144 nan 4.420 nan 0.000 0.281 213 P C -0.208 177.296 177.300 0.341 0.000 1.249 213 P CA -0.722 62.550 63.100 0.286 0.000 0.810 213 P CB 1.022 32.843 31.700 0.201 0.000 1.008 214 R N 2.031 122.665 120.500 0.222 0.000 2.623 214 R HA 0.068 4.408 4.340 -0.001 0.000 0.271 214 R C -0.740 175.673 176.300 0.187 0.000 1.043 214 R CA 0.629 56.832 56.100 0.171 0.000 1.083 214 R CB -0.368 30.001 30.300 0.114 0.000 0.974 214 R HN 0.459 nan 8.270 nan 0.000 0.436 215 D N 2.843 123.330 120.400 0.145 0.000 2.346 215 D HA 0.274 4.913 4.640 -0.001 0.000 0.255 215 D C -0.391 176.002 176.300 0.155 0.000 1.276 215 D CA -0.251 53.849 54.000 0.168 0.000 0.941 215 D CB 0.949 41.875 40.800 0.210 0.000 1.199 215 D HN 0.672 nan 8.370 nan 0.000 0.537 216 G N 2.076 110.949 108.800 0.122 0.000 2.491 216 G HA2 0.402 4.361 3.960 -0.001 0.000 0.238 216 G HA3 0.402 4.361 3.960 -0.001 0.000 0.238 216 G C -0.505 174.499 174.900 0.173 0.000 1.277 216 G CA 0.061 45.211 45.100 0.083 0.000 0.851 216 G HN 0.499 nan 8.290 nan 0.000 0.573 217 Y N -1.440 118.929 120.300 0.114 0.000 2.625 217 Y HA 0.826 5.375 4.550 -0.001 0.000 0.338 217 Y C -0.725 175.287 175.900 0.186 0.000 1.123 217 Y CA -1.578 56.613 58.100 0.151 0.000 1.046 217 Y CB 2.015 40.580 38.460 0.175 0.000 1.299 217 Y HN 0.479 nan 8.280 nan 0.000 0.464 218 K N 2.883 123.548 120.400 0.442 0.000 2.588 218 K HA 0.404 4.723 4.320 -0.001 0.000 0.250 218 K C -2.273 174.578 176.600 0.418 0.000 0.972 218 K CA -0.628 55.867 56.287 0.347 0.000 0.821 218 K CB 1.689 34.300 32.500 0.184 0.000 1.249 218 K HN 0.744 nan 8.250 nan 0.000 0.442 219 F N 0.602 120.757 119.950 0.343 0.000 2.520 219 F HA 0.577 5.103 4.527 -0.001 0.000 0.322 219 F C -0.056 175.891 175.800 0.244 0.000 1.103 219 F CA -0.877 57.267 58.000 0.241 0.000 0.926 219 F CB 1.366 40.479 39.000 0.189 0.000 1.154 219 F HN 0.294 nan 8.300 nan 0.000 0.453 220 S N 4.225 120.117 115.700 0.320 0.000 2.632 220 S HA 0.346 4.816 4.470 -0.001 0.000 0.271 220 S C 0.767 175.598 174.600 0.385 0.000 1.260 220 S CA -0.903 57.453 58.200 0.260 0.000 1.010 220 S CB 1.441 64.760 63.200 0.199 0.000 0.965 220 S HN 0.909 nan 8.310 nan 0.000 0.534 221 L N 1.663 123.086 121.223 0.333 0.000 2.056 221 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 221 L C 2.919 179.911 176.870 0.203 0.000 1.078 221 L CA 2.042 57.051 54.840 0.281 0.000 0.749 221 L CB -1.437 40.725 42.059 0.172 0.000 0.901 221 L HN 1.046 nan 8.230 nan 0.000 0.433 222 S N -1.064 114.739 115.700 0.172 0.000 2.407 222 S HA -0.277 4.192 4.470 -0.001 0.000 0.235 222 S C 1.468 176.143 174.600 0.125 0.000 1.036 222 S CA 1.710 59.987 58.200 0.127 0.000 1.013 222 S CB -0.570 62.698 63.200 0.113 0.000 0.820 222 S HN 0.380 nan 8.310 nan 0.000 0.476 223 D N 1.127 121.626 120.400 0.164 0.000 2.363 223 D HA 0.090 4.729 4.640 -0.001 0.000 0.226 223 D C 0.765 177.132 176.300 0.112 0.000 1.020 223 D CA 0.774 54.860 54.000 0.142 0.000 0.892 223 D CB -0.208 40.700 40.800 0.179 0.000 0.900 223 D HN 0.547 nan 8.370 nan 0.000 0.531 224 T N -1.772 112.848 114.554 0.110 0.000 3.092 224 T HA 0.161 4.511 4.350 -0.001 0.000 0.258 224 T C 1.217 175.940 174.700 0.038 0.000 1.031 224 T CA -0.086 62.052 62.100 0.063 0.000 0.925 224 T CB 0.808 69.720 68.868 0.074 0.000 1.036 224 T HN -0.074 nan 8.240 nan 0.000 0.544 225 V N 0.612 120.552 119.914 0.043 0.000 4.775 225 V HA 0.477 4.597 4.120 -0.001 0.000 0.152 225 V C -0.338 175.772 176.094 0.026 0.000 1.073 225 V CA -0.508 61.808 62.300 0.026 0.000 1.342 225 V CB 0.044 31.882 31.823 0.025 0.000 1.910 225 V HN 0.573 nan 8.190 nan 0.000 0.522 226 N N -1.460 117.259 118.700 0.031 0.000 3.951 226 N HA 0.181 4.921 4.740 -0.001 0.000 0.222 226 N C 0.176 175.705 175.510 0.032 0.000 1.352 226 N CA 0.060 53.128 53.050 0.029 0.000 0.852 226 N CB 1.837 40.336 38.487 0.020 0.000 1.444 226 N HN 0.220 nan 8.380 nan 0.000 0.473 227 K N -0.046 120.373 120.400 0.031 0.000 2.283 227 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 227 K C 2.027 178.642 176.600 0.025 0.000 1.048 227 K CA 2.143 58.448 56.287 0.030 0.000 0.948 227 K CB -0.993 31.524 32.500 0.029 0.000 0.742 227 K HN 0.640 nan 8.250 nan 0.000 0.458 228 S N 1.267 116.979 115.700 0.020 0.000 2.368 228 S HA -0.141 4.329 4.470 -0.001 0.000 0.224 228 S C 1.443 176.053 174.600 0.016 0.000 1.029 228 S CA 1.182 59.392 58.200 0.016 0.000 0.988 228 S CB -0.051 63.156 63.200 0.012 0.000 0.838 228 S HN 0.622 nan 8.310 nan 0.000 0.462 229 D N 1.736 122.146 120.400 0.017 0.000 2.347 229 D HA 0.230 4.870 4.640 -0.001 0.000 0.213 229 D C 1.024 177.338 176.300 0.023 0.000 0.985 229 D CA 0.446 54.456 54.000 0.016 0.000 0.879 229 D CB -0.271 40.537 40.800 0.013 0.000 0.919 229 D HN 0.494 nan 8.370 nan 0.000 0.526 230 L N 0.735 121.975 121.223 0.028 0.000 2.464 230 L HA 0.317 4.657 4.340 -0.001 0.000 0.264 230 L C 0.496 177.385 176.870 0.031 0.000 1.199 230 L CA -0.214 54.647 54.840 0.035 0.000 0.818 230 L CB -0.673 41.410 42.059 0.040 0.000 1.102 230 L HN -0.112 nan 8.230 nan 0.000 0.473 231 N N -0.334 118.387 118.700 0.035 0.000 2.456 231 N HA 0.437 5.177 4.740 -0.001 0.000 0.296 231 N C -0.744 174.786 175.510 0.032 0.000 1.102 231 N CA -0.629 52.440 53.050 0.032 0.000 0.924 231 N CB 0.992 39.499 38.487 0.035 0.000 1.186 231 N HN 0.868 nan 8.380 nan 0.000 0.492 232 E N 1.686 121.903 120.200 0.028 0.000 2.752 232 E HA -0.148 4.202 4.350 -0.001 0.000 0.241 232 E C -0.343 176.275 176.600 0.030 0.000 1.016 232 E CA 0.854 57.270 56.400 0.027 0.000 0.952 232 E CB 0.034 29.748 29.700 0.023 0.000 0.921 232 E HN 0.766 nan 8.360 nan 0.000 0.515 233 D N 1.927 122.346 120.400 0.032 0.000 2.750 233 D HA -0.137 4.503 4.640 -0.001 0.000 0.157 233 D C 0.821 177.147 176.300 0.044 0.000 0.763 233 D CA 1.028 55.049 54.000 0.035 0.000 0.894 233 D CB -1.342 39.479 40.800 0.035 0.000 1.158 233 D HN 0.793 nan 8.370 nan 0.000 0.467 234 G N -0.394 108.434 108.800 0.047 0.000 2.259 234 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 234 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 234 G C 0.481 175.420 174.900 0.065 0.000 1.001 234 G CA 1.054 46.188 45.100 0.057 0.000 0.627 234 G HN 1.445 nan 8.290 nan 0.000 0.501 235 T N -0.186 114.405 114.554 0.062 0.000 2.868 235 T HA 0.677 5.026 4.350 -0.001 0.000 0.292 235 T C 0.364 175.098 174.700 0.057 0.000 1.028 235 T CA -0.243 61.897 62.100 0.067 0.000 1.059 235 T CB 1.918 70.826 68.868 0.066 0.000 0.991 235 T HN 0.534 nan 8.240 nan 0.000 0.531 236 I N 2.179 122.783 120.570 0.056 0.000 2.441 236 I HA 0.304 4.473 4.170 -0.001 0.000 0.295 236 I C 0.103 176.242 176.117 0.036 0.000 0.994 236 I CA -1.109 60.217 61.300 0.042 0.000 1.144 236 I CB 1.440 39.463 38.000 0.038 0.000 1.314 236 I HN 0.592 nan 8.210 nan 0.000 0.445 237 N N 7.059 125.777 118.700 0.029 0.000 2.488 237 N HA 0.459 5.198 4.740 -0.001 0.000 0.274 237 N C -0.662 174.862 175.510 0.023 0.000 1.111 237 N CA -0.110 52.957 53.050 0.028 0.000 0.974 237 N CB 1.161 39.661 38.487 0.022 0.000 1.089 237 N HN 0.501 nan 8.380 nan 0.000 0.465 238 I N -0.770 119.820 120.570 0.033 0.000 2.785 238 I HA 0.605 4.774 4.170 -0.001 0.000 0.302 238 I C -0.731 175.405 176.117 0.033 0.000 1.069 238 I CA -1.040 60.278 61.300 0.031 0.000 1.045 238 I CB 2.364 40.392 38.000 0.046 0.000 1.236 238 I HN 0.345 nan 8.210 nan 0.000 0.429 239 N N 2.926 121.626 118.700 0.001 0.000 2.425 239 N HA 0.531 5.270 4.740 -0.001 0.000 0.289 239 N C -0.992 174.474 175.510 -0.074 0.000 1.074 239 N CA -0.535 52.492 53.050 -0.038 0.000 0.905 239 N CB 2.311 40.767 38.487 -0.051 0.000 1.586 239 N HN 0.958 nan 8.380 nan 0.000 0.490 240 G N 0.864 109.581 108.800 -0.138 0.000 2.820 240 G HA2 0.638 4.598 3.960 -0.001 0.000 0.291 240 G HA3 0.638 4.598 3.960 -0.001 0.000 0.291 240 G C -0.968 173.818 174.900 -0.190 0.000 1.323 240 G CA -0.726 44.283 45.100 -0.150 0.000 1.055 240 G HN 0.527 nan 8.290 nan 0.000 0.520 241 K N -0.822 119.497 120.400 -0.136 0.000 2.422 241 K HA 0.665 4.984 4.320 -0.001 0.000 0.251 241 K C -0.542 175.959 176.600 -0.166 0.000 0.933 241 K CA -0.785 55.417 56.287 -0.143 0.000 0.798 241 K CB 2.630 35.114 32.500 -0.027 0.000 1.238 241 K HN 0.726 nan 8.250 nan 0.000 0.428 242 G N 0.989 109.635 108.800 -0.257 0.000 2.725 242 G HA2 0.529 4.488 3.960 -0.001 0.000 0.288 242 G HA3 0.529 4.488 3.960 -0.001 0.000 0.288 242 G C -1.446 173.395 174.900 -0.099 0.000 1.399 242 G CA -0.645 44.344 45.100 -0.184 0.000 0.859 242 G HN 0.679 nan 8.290 nan 0.000 0.479 243 N N -1.991 116.758 118.700 0.083 0.000 2.629 243 N HA 0.780 5.519 4.740 -0.001 0.000 0.279 243 N C -1.128 174.528 175.510 0.242 0.000 1.344 243 N CA -0.994 52.075 53.050 0.032 0.000 0.789 243 N CB 1.606 40.051 38.487 -0.070 0.000 1.508 243 N HN 0.842 nan 8.380 nan 0.000 0.516 244 Y N -3.994 116.383 120.300 0.127 0.000 2.638 244 Y HA 0.825 5.374 4.550 -0.001 0.000 0.335 244 Y C -1.198 174.759 175.900 0.096 0.000 1.155 244 Y CA -1.186 57.005 58.100 0.152 0.000 1.046 244 Y CB 1.416 40.048 38.460 0.286 0.000 1.303 244 Y HN 0.723 nan 8.280 nan 0.000 0.460 245 S N 1.396 117.263 115.700 0.278 0.000 2.592 245 S HA 0.862 5.332 4.470 -0.001 0.000 0.275 245 S C -1.724 172.977 174.600 0.168 0.000 1.169 245 S CA 0.167 58.459 58.200 0.154 0.000 0.958 245 S CB 0.656 63.881 63.200 0.041 0.000 1.095 245 S HN 1.609 nan 8.310 nan 0.000 0.471 246 A N 2.866 125.774 122.820 0.145 0.000 2.435 246 A HA 0.865 5.185 4.320 -0.001 0.000 0.304 246 A C -0.463 177.128 177.584 0.012 0.000 1.064 246 A CA -0.548 51.538 52.037 0.081 0.000 0.727 246 A CB 1.775 20.827 19.000 0.087 0.000 1.284 246 A HN 1.814 nan 8.150 nan 0.000 0.415 247 V N 1.296 121.214 119.914 0.007 0.000 2.409 247 V HA 0.861 4.981 4.120 -0.001 0.000 0.291 247 V C -0.623 175.472 176.094 0.001 0.000 1.020 247 V CA -0.551 61.739 62.300 -0.016 0.000 0.848 247 V CB 0.851 32.675 31.823 0.001 0.000 0.990 247 V HN 0.847 nan 8.190 nan 0.000 0.430 248 M N 4.911 124.493 119.600 -0.031 0.000 2.501 248 M HA 0.583 5.063 4.480 -0.001 0.000 0.293 248 M C 0.438 176.806 176.300 0.114 0.000 1.192 248 M CA -0.419 54.913 55.300 0.054 0.000 0.886 248 M CB 2.266 34.920 32.600 0.090 0.000 1.710 248 M HN 0.838 nan 8.290 nan 0.000 0.457 249 G N 0.948 109.867 108.800 0.199 0.000 2.432 249 G HA2 0.244 4.204 3.960 -0.001 0.000 0.239 249 G HA3 0.244 4.204 3.960 -0.001 0.000 0.239 249 G C -0.756 174.343 174.900 0.331 0.000 1.291 249 G CA 0.233 45.482 45.100 0.249 0.000 0.863 249 G HN 0.884 nan 8.290 nan 0.000 0.560 250 D N -0.223 120.362 120.400 0.308 0.000 3.107 250 D HA 0.220 4.860 4.640 -0.001 0.000 0.197 250 D C 0.150 176.603 176.300 0.256 0.000 1.221 250 D CA -0.489 53.728 54.000 0.363 0.000 1.209 250 D CB 0.573 41.633 40.800 0.432 0.000 1.096 250 D HN 0.417 nan 8.370 nan 0.000 0.456 251 E N 0.153 120.469 120.200 0.194 0.000 2.301 251 E HA 0.353 4.703 4.350 -0.001 0.000 0.275 251 E C -0.821 175.788 176.600 0.016 0.000 1.030 251 E CA -0.553 55.916 56.400 0.115 0.000 0.852 251 E CB 1.704 31.445 29.700 0.067 0.000 1.060 251 E HN 0.246 nan 8.360 nan 0.000 0.401 252 L N 3.892 125.110 121.223 -0.008 0.000 2.331 252 L HA 0.342 4.681 4.340 -0.001 0.000 0.278 252 L C -0.974 175.733 176.870 -0.272 0.000 1.106 252 L CA 0.296 55.008 54.840 -0.214 0.000 0.824 252 L CB 0.367 42.166 42.059 -0.432 0.000 1.142 252 L HN 0.470 nan 8.230 nan 0.000 0.443 253 I N 4.593 124.879 120.570 -0.473 0.000 2.608 253 I HA 0.412 4.581 4.170 -0.001 0.000 0.295 253 I C -1.055 174.772 176.117 -0.483 0.000 1.049 253 I CA -0.797 60.185 61.300 -0.529 0.000 1.063 253 I CB 2.253 39.721 38.000 -0.887 0.000 1.248 253 I HN 0.180 nan 8.210 nan 0.000 0.424 254 V N 5.827 125.605 119.914 -0.226 0.000 2.376 254 V HA 0.347 4.467 4.120 -0.001 0.000 0.287 254 V C -0.229 175.883 176.094 0.030 0.000 1.015 254 V CA -0.826 61.414 62.300 -0.100 0.000 0.834 254 V CB 1.429 33.227 31.823 -0.041 0.000 1.001 254 V HN 0.575 nan 8.190 nan 0.000 0.428 255 K N 3.542 123.982 120.400 0.067 0.000 2.253 255 K HA 0.595 4.915 4.320 -0.001 0.000 0.277 255 K C -0.638 176.029 176.600 0.112 0.000 1.053 255 K CA -0.380 55.985 56.287 0.130 0.000 0.892 255 K CB 2.018 34.634 32.500 0.193 0.000 1.102 255 K HN 0.572 nan 8.250 nan 0.000 0.469 256 V N 3.196 123.192 119.914 0.137 0.000 2.417 256 V HA 0.527 4.647 4.120 -0.001 0.000 0.291 256 V C -0.845 175.303 176.094 0.090 0.000 1.024 256 V CA -0.814 61.548 62.300 0.103 0.000 0.861 256 V CB 1.469 33.345 31.823 0.088 0.000 0.985 256 V HN 0.776 nan 8.190 nan 0.000 0.436 257 R N 4.911 125.450 120.500 0.065 0.000 2.445 257 R HA 0.438 4.778 4.340 -0.001 0.000 0.308 257 R C -0.473 175.853 176.300 0.043 0.000 0.961 257 R CA -0.595 55.536 56.100 0.051 0.000 0.862 257 R CB 1.199 31.525 30.300 0.043 0.000 1.144 257 R HN 0.915 nan 8.270 nan 0.000 0.447 258 N N 5.523 124.246 118.700 0.039 0.000 2.406 258 N HA 0.061 4.800 4.740 -0.001 0.000 0.251 258 N C 0.595 176.120 175.510 0.025 0.000 1.069 258 N CA -0.003 53.066 53.050 0.031 0.000 0.947 258 N CB 0.946 39.451 38.487 0.030 0.000 1.111 258 N HN 0.709 nan 8.380 nan 0.000 0.497 259 L N 3.092 124.329 121.223 0.022 0.000 2.478 259 L HA -0.001 4.338 4.340 -0.001 0.000 0.223 259 L C 1.471 178.350 176.870 0.015 0.000 1.140 259 L CA 0.491 55.343 54.840 0.019 0.000 0.842 259 L CB -0.190 41.881 42.059 0.019 0.000 0.953 259 L HN 0.564 nan 8.230 nan 0.000 0.452 260 N N -0.920 117.789 118.700 0.015 0.000 2.173 260 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 260 N C 1.694 177.211 175.510 0.012 0.000 1.025 260 N CA 1.332 54.390 53.050 0.012 0.000 0.852 260 N CB 0.132 38.626 38.487 0.012 0.000 0.998 260 N HN 0.025 nan 8.380 nan 0.000 0.427 261 T N -0.422 114.140 114.554 0.014 0.000 3.037 261 T HA 0.105 4.454 4.350 -0.001 0.000 0.251 261 T C 0.001 174.709 174.700 0.013 0.000 1.079 261 T CA 0.030 62.138 62.100 0.013 0.000 1.067 261 T CB -0.182 68.695 68.868 0.015 0.000 0.948 261 T HN 0.237 nan 8.240 nan 0.000 0.496 262 N N 1.958 120.668 118.700 0.015 0.000 2.693 262 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 262 N C -0.442 175.078 175.510 0.016 0.000 1.119 262 N CA 0.493 53.553 53.050 0.016 0.000 0.717 262 N CB -1.223 37.270 38.487 0.011 0.000 1.071 262 N HN 0.426 nan 8.380 nan 0.000 0.555 263 N N -0.059 118.653 118.700 0.019 0.000 2.524 263 N HA 0.462 5.202 4.740 -0.001 0.000 0.283 263 N C -0.927 174.599 175.510 0.027 0.000 1.142 263 N CA -0.371 52.690 53.050 0.019 0.000 0.984 263 N CB 0.953 39.451 38.487 0.019 0.000 1.155 263 N HN -0.016 nan 8.380 nan 0.000 0.467 264 V N 2.727 122.656 119.914 0.025 0.000 2.555 264 V HA 0.430 4.550 4.120 -0.001 0.000 0.302 264 V C -0.467 175.642 176.094 0.026 0.000 1.038 264 V CA -0.827 61.494 62.300 0.035 0.000 0.887 264 V CB 1.557 33.400 31.823 0.033 0.000 0.991 264 V HN 0.614 nan 8.190 nan 0.000 0.434 265 Q N 2.420 122.249 119.800 0.048 0.000 2.337 265 Q HA 0.509 4.848 4.340 -0.001 0.000 0.266 265 Q C -0.691 175.301 176.000 -0.014 0.000 1.023 265 Q CA -0.424 55.375 55.803 -0.006 0.000 0.829 265 Q CB 2.861 31.637 28.738 0.062 0.000 1.306 265 Q HN 0.849 nan 8.270 nan 0.000 0.449 266 E N 1.905 122.003 120.200 -0.170 0.000 2.191 266 E HA 0.451 4.801 4.350 -0.001 0.000 0.278 266 E C -1.309 175.083 176.600 -0.347 0.000 0.972 266 E CA -0.332 55.991 56.400 -0.130 0.000 0.804 266 E CB 0.886 30.527 29.700 -0.098 0.000 1.110 266 E HN 0.426 nan 8.360 nan 0.000 0.394 267 Y N 1.288 121.557 120.300 -0.053 0.000 2.512 267 Y HA 0.378 4.928 4.550 -0.001 0.000 0.348 267 Y C -0.497 175.353 175.900 -0.084 0.000 0.990 267 Y CA -0.939 57.130 58.100 -0.051 0.000 1.033 267 Y CB 2.015 40.453 38.460 -0.037 0.000 1.259 267 Y HN 0.205 nan 8.280 nan 0.000 0.461 268 V N 4.742 124.705 119.914 0.082 0.000 2.435 268 V HA 0.351 4.471 4.120 -0.001 0.000 0.290 268 V C -0.362 175.769 176.094 0.062 0.000 1.030 268 V CA -0.773 61.541 62.300 0.024 0.000 0.881 268 V CB 1.368 33.202 31.823 0.018 0.000 0.983 268 V HN 0.477 nan 8.190 nan 0.000 0.445 269 I N 6.747 127.338 120.570 0.035 0.000 2.291 269 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 269 I C -2.266 173.972 176.117 0.202 0.000 1.050 269 I CA -2.494 58.856 61.300 0.084 0.000 1.245 269 I CB 0.894 38.900 38.000 0.010 0.000 1.405 269 I HN 0.385 nan 8.210 nan 0.000 0.478 270 P HA 0.144 nan 4.420 nan 0.000 0.272 270 P C -0.135 177.261 177.300 0.162 0.000 1.230 270 P CA -0.377 62.813 63.100 0.150 0.000 0.788 270 P CB 0.683 32.428 31.700 0.074 0.000 0.949 271 V N 1.594 121.512 119.914 0.007 0.000 2.655 271 V HA 0.043 4.162 4.120 -0.001 0.000 0.300 271 V C 0.711 176.721 176.094 -0.141 0.000 1.044 271 V CA 0.616 62.769 62.300 -0.245 0.000 1.095 271 V CB 0.168 31.840 31.823 -0.251 0.000 0.952 271 V HN 0.594 nan 8.190 nan 0.000 0.485 281 N N 1.396 120.081 118.700 -0.025 0.000 2.558 281 N HA 0.466 5.206 4.740 -0.001 0.000 0.281 281 N C -1.215 174.271 175.510 -0.041 0.000 1.219 281 N CA -0.090 52.943 53.050 -0.029 0.000 0.942 281 N CB 0.449 38.931 38.487 -0.008 0.000 1.241 281 N HN 0.459 nan 8.380 nan 0.000 0.511 282 I N 0.984 121.521 120.570 -0.055 0.000 2.389 282 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 282 I C -0.466 175.580 176.117 -0.118 0.000 0.999 282 I CA -0.915 60.348 61.300 -0.062 0.000 1.129 282 I CB 1.988 39.970 38.000 -0.031 0.000 1.288 282 I HN -0.194 nan 8.210 nan 0.000 0.444 283 V N 5.700 125.506 119.914 -0.179 0.000 2.333 283 V HA 0.527 4.647 4.120 -0.001 0.000 0.274 283 V C 0.489 176.440 176.094 -0.237 0.000 1.028 283 V CA -0.709 61.414 62.300 -0.294 0.000 0.851 283 V CB 0.776 32.318 31.823 -0.467 0.000 1.000 283 V HN 0.755 nan 8.190 nan 0.000 0.456 284 K N 4.115 124.383 120.400 -0.220 0.000 2.183 284 K HA 0.694 5.013 4.320 -0.001 0.000 0.274 284 K C -0.977 175.504 176.600 -0.198 0.000 1.009 284 K CA -0.473 55.756 56.287 -0.096 0.000 0.888 284 K CB 0.783 33.260 32.500 -0.039 0.000 1.078 284 K HN 0.620 nan 8.250 nan 0.000 0.459 285 Y N 0.624 120.936 120.300 0.020 0.000 2.453 285 Y HA 0.445 4.994 4.550 -0.001 0.000 0.326 285 Y C 1.141 177.050 175.900 0.015 0.000 1.186 285 Y CA -0.700 57.414 58.100 0.023 0.000 1.200 285 Y CB 1.692 40.179 38.460 0.044 0.000 1.247 285 Y HN 0.625 nan 8.280 nan 0.000 0.482 286 R N 0.523 121.125 120.500 0.171 0.000 2.643 286 R HA 0.156 4.496 4.340 -0.001 0.000 0.270 286 R C -0.238 176.115 176.300 0.089 0.000 1.061 286 R CA -0.086 56.069 56.100 0.092 0.000 1.107 286 R CB 0.618 30.959 30.300 0.068 0.000 0.999 286 R HN 0.539 nan 8.270 nan 0.000 0.460 287 S N 2.132 117.862 115.700 0.049 0.000 2.499 287 S HA 0.377 4.847 4.470 -0.001 0.000 0.279 287 S C -0.900 173.708 174.600 0.013 0.000 1.219 287 S CA -0.637 57.580 58.200 0.027 0.000 1.062 287 S CB 0.453 63.660 63.200 0.012 0.000 0.978 287 S HN 0.257 nan 8.310 nan 0.000 0.489 288 L N 3.457 124.678 121.223 -0.003 0.000 2.323 288 L HA 0.619 4.958 4.340 -0.001 0.000 0.265 288 L C -0.215 176.626 176.870 -0.049 0.000 1.012 288 L CA -0.131 54.697 54.840 -0.019 0.000 0.820 288 L CB 2.254 44.300 42.059 -0.021 0.000 1.334 288 L HN 0.603 nan 8.230 nan 0.000 0.427 289 S N 3.628 119.297 115.700 -0.052 0.000 2.498 289 S HA 0.755 5.225 4.470 -0.001 0.000 0.324 289 S C -0.717 173.817 174.600 -0.109 0.000 1.071 289 S CA -0.602 57.557 58.200 -0.068 0.000 1.113 289 S CB -0.047 63.131 63.200 -0.037 0.000 0.976 289 S HN 0.444 nan 8.310 nan 0.000 0.462 290 I N 1.366 121.817 120.570 -0.199 0.000 2.828 290 I HA 0.652 4.822 4.170 -0.001 0.000 0.302 290 I C -1.149 174.818 176.117 -0.251 0.000 1.101 290 I CA -1.182 59.910 61.300 -0.346 0.000 1.031 290 I CB 2.172 39.619 38.000 -0.921 0.000 1.231 290 I HN 0.327 nan 8.210 nan 0.000 0.427 291 K N 3.909 124.222 120.400 -0.145 0.000 2.240 291 K HA 0.656 4.975 4.320 -0.001 0.000 0.271 291 K C -0.112 176.508 176.600 0.033 0.000 1.018 291 K CA -0.546 55.728 56.287 -0.022 0.000 0.874 291 K CB 2.044 34.570 32.500 0.044 0.000 1.098 291 K HN 0.799 nan 8.250 nan 0.000 0.458 292 A N 4.782 127.611 122.820 0.014 0.000 2.466 292 A HA 0.219 4.538 4.320 -0.001 0.000 0.238 292 A C -2.036 175.597 177.584 0.082 0.000 1.074 292 A CA -1.027 51.045 52.037 0.059 0.000 0.774 292 A CB -0.530 18.487 19.000 0.028 0.000 1.015 292 A HN 0.467 nan 8.150 nan 0.000 0.498 293 P HA 0.236 nan 4.420 nan 0.000 0.265 293 P C 0.850 178.177 177.300 0.045 0.000 1.193 293 P CA 1.484 64.624 63.100 0.067 0.000 0.765 293 P CB 0.753 32.487 31.700 0.057 0.000 0.823 294 G N 1.990 110.812 108.800 0.037 0.000 2.238 294 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 294 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 294 G C 0.221 175.136 174.900 0.025 0.000 0.996 294 G CA -0.378 44.738 45.100 0.027 0.000 0.632 294 G HN 0.426 nan 8.290 nan 0.000 0.503 295 I N 0.000 120.589 120.570 0.032 0.000 2.984 295 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 295 I CA 0.000 61.317 61.300 0.028 0.000 1.566 295 I CB 0.000 38.018 38.000 0.030 0.000 1.214 295 I HN 0.000 nan 8.210 nan 0.000 0.494