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 3grk_1_G DATA FIRST_RESID 6 DATA SEQUENCE GLLQGKRGLI LGVANNRSIA WGIAKAAREA GAELAFTYQG DALKKRVEPL DATA SEQUENCE AEELGAFVAG HCDVADAASI DAVFETLEKK WGKLDFLVHA IGFSDKDELT DATA SEQUENCE GRYIDTSEAN FTNTMLISVY SLTAVSRRAE KLMADGGSIL TLTYYGAEKV DATA SEQUENCE MPNYNVMGVA KAALEASVKY LAVDLGPQNI RVNAISAGPI KXXXXXXXGD DATA SEQUENCE FRYILKWNEY NAPLRRTVTI DEVGDVGLYF LSDLSRSVTG EVHHADSGYH DATA SEQUENCE VIGM 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.886 174.900 -0.024 0.000 0.946 6 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 7 L N 1.229 122.434 121.223 -0.030 0.000 2.191 7 L HA 0.075 4.414 4.340 -0.000 0.000 0.212 7 L C 1.832 178.671 176.870 -0.052 0.000 1.103 7 L CA 1.099 55.916 54.840 -0.038 0.000 0.769 7 L CB 0.022 42.057 42.059 -0.040 0.000 0.908 7 L HN 0.483 nan 8.230 nan 0.000 0.438 8 L N -0.530 120.659 121.223 -0.056 0.000 2.984 8 L HA 0.174 4.513 4.340 -0.000 0.000 0.246 8 L C 0.246 177.107 176.870 -0.015 0.000 1.268 8 L CA -0.501 54.307 54.840 -0.054 0.000 1.054 8 L CB 0.074 42.072 42.059 -0.102 0.000 1.393 8 L HN 0.100 nan 8.230 nan 0.000 0.532 9 Q N 1.035 120.823 119.800 -0.020 0.000 2.274 9 Q HA 0.243 4.582 4.340 -0.000 0.000 0.280 9 Q C 1.277 177.263 176.000 -0.023 0.000 1.047 9 Q CA 1.335 57.127 55.803 -0.019 0.000 0.907 9 Q CB 0.675 29.401 28.738 -0.020 0.000 1.171 9 Q HN 0.457 nan 8.270 nan 0.000 0.381 10 G N 2.969 111.747 108.800 -0.036 0.000 2.184 10 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 10 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 10 G C -0.218 174.634 174.900 -0.081 0.000 0.975 10 G CA 0.273 45.336 45.100 -0.062 0.000 0.642 10 G HN 0.492 nan 8.290 nan 0.000 0.536 11 K N 0.656 121.041 120.400 -0.026 0.000 2.144 11 K HA 0.562 4.882 4.320 -0.000 0.000 0.270 11 K C 0.639 177.179 176.600 -0.099 0.000 1.005 11 K CA -0.328 55.974 56.287 0.024 0.000 0.932 11 K CB 0.928 33.569 32.500 0.236 0.000 1.021 11 K HN 0.555 nan 8.250 nan 0.000 0.462 12 R N 0.409 120.713 120.500 -0.326 0.000 2.513 12 R HA 0.649 4.989 4.340 -0.000 0.000 0.301 12 R C -0.055 175.761 176.300 -0.805 0.000 0.968 12 R CA -1.026 54.574 56.100 -0.834 0.000 0.872 12 R CB 1.859 31.179 30.300 -1.633 0.000 1.177 12 R HN 0.709 nan 8.270 nan 0.000 0.444 13 G N 1.989 110.284 108.800 -0.842 0.000 2.667 13 G HA2 0.502 4.462 3.960 -0.000 0.000 0.298 13 G HA3 0.502 4.462 3.960 -0.000 0.000 0.298 13 G C -1.898 172.834 174.900 -0.279 0.000 1.377 13 G CA -0.662 43.630 45.100 -1.346 0.000 0.964 13 G HN 0.349 nan 8.290 nan 0.000 0.493 14 L N 2.070 123.197 121.223 -0.161 0.000 2.296 14 L HA 0.682 5.022 4.340 -0.000 0.000 0.286 14 L C -0.647 176.296 176.870 0.122 0.000 1.023 14 L CA -0.915 53.950 54.840 0.042 0.000 0.812 14 L CB 1.158 43.197 42.059 -0.034 0.000 1.223 14 L HN 0.343 nan 8.230 nan 0.000 0.421 15 I N 6.542 127.244 120.570 0.220 0.000 2.389 15 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 15 I C -0.846 175.321 176.117 0.083 0.000 0.999 15 I CA -0.564 60.852 61.300 0.194 0.000 1.129 15 I CB 1.560 39.704 38.000 0.241 0.000 1.288 15 I HN 0.478 nan 8.210 nan 0.000 0.444 16 L N 4.992 126.232 121.223 0.028 0.000 2.282 16 L HA 0.707 5.047 4.340 -0.000 0.000 0.288 16 L C 0.903 177.714 176.870 -0.099 0.000 1.033 16 L CA 0.030 54.844 54.840 -0.044 0.000 0.807 16 L CB 1.425 43.460 42.059 -0.041 0.000 1.209 16 L HN 0.905 nan 8.230 nan 0.000 0.423 17 G N 2.120 110.853 108.800 -0.113 0.000 2.143 17 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.175 17 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.175 17 G C -0.114 174.718 174.900 -0.113 0.000 1.004 17 G CA -0.395 44.638 45.100 -0.111 0.000 0.671 17 G HN 0.392 nan 8.290 nan 0.000 0.512 18 V N 1.387 121.186 119.914 -0.191 0.000 2.364 18 V HA 0.494 4.614 4.120 -0.000 0.000 0.252 18 V C 1.420 177.423 176.094 -0.151 0.000 1.075 18 V CA 1.068 63.227 62.300 -0.236 0.000 1.033 18 V CB 0.469 31.911 31.823 -0.636 0.000 1.116 18 V HN 0.819 nan 8.190 nan 0.000 0.488 19 A N 4.849 127.610 122.820 -0.098 0.000 2.140 19 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 19 A C 0.793 178.310 177.584 -0.111 0.000 1.181 19 A CA 0.674 52.664 52.037 -0.079 0.000 0.824 19 A CB -0.016 18.950 19.000 -0.057 0.000 0.879 19 A HN 0.855 nan 8.150 nan 0.000 0.480 20 N N -1.882 116.730 118.700 -0.147 0.000 3.308 20 N HA 0.145 4.884 4.740 -0.000 0.000 0.276 20 N C -0.737 174.536 175.510 -0.395 0.000 1.533 20 N CA -0.125 52.787 53.050 -0.231 0.000 0.878 20 N CB 0.000 38.394 38.487 -0.156 0.000 1.566 20 N HN -0.066 nan 8.380 nan 0.000 0.546 21 N N -0.940 117.423 118.700 -0.562 0.000 2.251 21 N HA 0.156 4.896 4.740 -0.000 0.000 0.217 21 N C -0.260 175.053 175.510 -0.328 0.000 1.124 21 N CA -0.121 52.323 53.050 -1.010 0.000 0.843 21 N CB 0.034 37.831 38.487 -1.149 0.000 1.024 21 N HN 0.594 nan 8.380 nan 0.000 0.501 22 R N -0.449 119.986 120.500 -0.109 0.000 2.437 22 R HA 0.178 4.517 4.340 -0.000 0.000 0.257 22 R C 0.072 176.427 176.300 0.091 0.000 0.927 22 R CA -0.076 56.042 56.100 0.031 0.000 1.078 22 R CB 0.503 30.801 30.300 -0.003 0.000 1.161 22 R HN 0.287 nan 8.270 nan 0.000 0.529 23 S N -0.628 115.143 115.700 0.118 0.000 2.654 23 S HA 0.299 4.769 4.470 -0.000 0.000 0.283 23 S C 1.270 175.966 174.600 0.160 0.000 1.180 23 S CA -0.771 57.495 58.200 0.110 0.000 1.021 23 S CB 1.355 64.596 63.200 0.069 0.000 1.018 23 S HN 0.028 nan 8.310 nan 0.000 0.532 24 I N 1.397 122.034 120.570 0.112 0.000 2.208 24 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 24 I C 2.886 179.067 176.117 0.107 0.000 1.097 24 I CA 1.666 63.031 61.300 0.108 0.000 1.363 24 I CB -0.843 37.213 38.000 0.093 0.000 1.051 24 I HN 0.892 nan 8.210 nan 0.000 0.413 25 A N 0.715 123.591 122.820 0.093 0.000 1.892 25 A HA -0.289 4.030 4.320 -0.000 0.000 0.218 25 A C 2.289 179.938 177.584 0.110 0.000 1.188 25 A CA 1.788 53.868 52.037 0.072 0.000 0.631 25 A CB -1.254 17.756 19.000 0.016 0.000 0.822 25 A HN 0.757 nan 8.150 nan 0.000 0.447 26 W N 0.659 121.934 121.300 -0.041 0.000 2.358 26 W HA -0.134 4.525 4.660 -0.000 0.000 0.303 26 W C 2.069 178.616 176.519 0.047 0.000 1.208 26 W CA 1.505 58.842 57.345 -0.013 0.000 1.274 26 W CB -0.520 28.934 29.460 -0.010 0.000 1.138 26 W HN 0.374 nan 8.180 nan 0.000 0.515 27 G N 1.372 110.212 108.800 0.066 0.000 2.469 27 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 27 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 27 G C 1.516 176.375 174.900 -0.068 0.000 1.150 27 G CA 1.488 46.572 45.100 -0.028 0.000 0.763 27 G HN 0.334 nan 8.290 nan 0.000 0.561 28 I N 1.099 121.664 120.570 -0.007 0.000 2.286 28 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 28 I C 3.286 179.399 176.117 -0.006 0.000 1.104 28 I CA 0.732 62.040 61.300 0.014 0.000 1.397 28 I CB -0.249 37.792 38.000 0.069 0.000 1.072 28 I HN 0.237 nan 8.210 nan 0.000 0.417 29 A N 1.010 123.820 122.820 -0.017 0.000 1.883 29 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 29 A C 2.381 179.889 177.584 -0.128 0.000 1.186 29 A CA 2.151 54.206 52.037 0.030 0.000 0.624 29 A CB -0.559 18.497 19.000 0.094 0.000 0.822 29 A HN 0.341 nan 8.150 nan 0.000 0.444 30 K N -0.625 119.546 120.400 -0.382 0.000 2.025 30 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 30 K C 2.182 178.677 176.600 -0.175 0.000 1.049 30 K CA 1.148 57.197 56.287 -0.398 0.000 0.933 30 K CB -0.315 31.842 32.500 -0.572 0.000 0.714 30 K HN 0.371 nan 8.250 nan 0.000 0.438 31 A N 0.923 123.669 122.820 -0.124 0.000 1.898 31 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 31 A C 2.293 179.843 177.584 -0.056 0.000 1.181 31 A CA 1.744 53.740 52.037 -0.067 0.000 0.620 31 A CB -0.753 18.223 19.000 -0.039 0.000 0.819 31 A HN 0.463 nan 8.150 nan 0.000 0.442 32 A N -0.240 122.549 122.820 -0.052 0.000 1.902 32 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 32 A C 2.196 179.779 177.584 -0.002 0.000 1.181 32 A CA 2.131 54.136 52.037 -0.054 0.000 0.623 32 A CB -0.427 18.558 19.000 -0.026 0.000 0.818 32 A HN 0.432 nan 8.150 nan 0.000 0.443 33 R N 0.358 120.864 120.500 0.011 0.000 2.066 33 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 33 R C 1.890 178.185 176.300 -0.008 0.000 1.131 33 R CA 2.086 58.194 56.100 0.014 0.000 0.955 33 R CB -0.815 29.483 30.300 -0.005 0.000 0.851 33 R HN 0.678 nan 8.270 nan 0.000 0.432 34 E N -0.497 119.686 120.200 -0.028 0.000 2.130 34 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 34 E C 1.295 177.885 176.600 -0.017 0.000 0.998 34 E CA 1.397 57.784 56.400 -0.022 0.000 0.806 34 E CB -0.171 29.512 29.700 -0.028 0.000 0.738 34 E HN 0.461 nan 8.360 nan 0.000 0.459 35 A N -0.229 122.576 122.820 -0.024 0.000 2.278 35 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 35 A C 1.463 179.034 177.584 -0.021 0.000 1.213 35 A CA 0.708 52.729 52.037 -0.027 0.000 0.840 35 A CB -0.052 18.922 19.000 -0.043 0.000 0.866 35 A HN 0.328 nan 8.150 nan 0.000 0.489 36 G N -2.194 106.602 108.800 -0.008 0.000 2.163 36 G HA2 0.150 4.109 3.960 -0.000 0.000 0.213 36 G HA3 0.150 4.109 3.960 -0.000 0.000 0.213 36 G C 0.389 175.296 174.900 0.012 0.000 0.991 36 G CA 0.076 45.175 45.100 -0.002 0.000 0.653 36 G HN 1.487 nan 8.290 nan 0.000 0.518 37 A N 0.070 122.916 122.820 0.043 0.000 2.351 37 A HA 0.631 4.951 4.320 -0.000 0.000 0.257 37 A C 0.412 178.037 177.584 0.068 0.000 1.087 37 A CA -0.000 52.102 52.037 0.108 0.000 0.798 37 A CB 0.368 19.536 19.000 0.281 0.000 1.033 37 A HN 0.413 nan 8.150 nan 0.000 0.488 38 E N 1.289 121.488 120.200 -0.003 0.000 2.174 38 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 38 E C -0.963 175.676 176.600 0.066 0.000 0.992 38 E CA -0.207 56.189 56.400 -0.007 0.000 0.803 38 E CB 1.198 30.824 29.700 -0.124 0.000 1.090 38 E HN 0.516 nan 8.360 nan 0.000 0.396 39 L N 1.292 122.624 121.223 0.182 0.000 2.334 39 L HA 0.748 5.088 4.340 -0.000 0.000 0.270 39 L C -0.153 176.893 176.870 0.293 0.000 1.018 39 L CA -1.042 53.935 54.840 0.229 0.000 0.811 39 L CB 1.609 43.740 42.059 0.121 0.000 1.271 39 L HN 0.525 nan 8.230 nan 0.000 0.443 40 A N 1.448 124.430 122.820 0.270 0.000 2.359 40 A HA 0.795 5.115 4.320 -0.000 0.000 0.303 40 A C -1.284 176.428 177.584 0.215 0.000 1.066 40 A CA -0.357 51.745 52.037 0.108 0.000 0.730 40 A CB 0.931 19.906 19.000 -0.042 0.000 1.211 40 A HN 0.377 nan 8.150 nan 0.000 0.439 41 F N 1.053 121.001 119.950 -0.004 0.000 2.470 41 F HA 0.724 5.250 4.527 -0.000 0.000 0.329 41 F C 1.172 176.922 175.800 -0.083 0.000 1.072 41 F CA -0.780 57.218 58.000 -0.003 0.000 0.989 41 F CB 2.087 41.123 39.000 0.060 0.000 1.193 41 F HN 0.672 nan 8.300 nan 0.000 0.481 42 T N -0.873 113.749 114.554 0.113 0.000 2.938 42 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 42 T C -1.217 173.504 174.700 0.034 0.000 1.028 42 T CA -0.647 61.412 62.100 -0.069 0.000 1.005 42 T CB 1.880 70.635 68.868 -0.188 0.000 1.157 42 T HN 0.471 nan 8.240 nan 0.000 0.550 43 Y N -2.842 117.427 120.300 -0.052 0.000 2.492 43 Y HA 0.728 5.278 4.550 -0.000 0.000 0.346 43 Y C -0.049 175.807 175.900 -0.074 0.000 0.997 43 Y CA -1.584 56.490 58.100 -0.042 0.000 1.025 43 Y CB 0.978 39.438 38.460 -0.001 0.000 1.263 43 Y HN 0.748 nan 8.280 nan 0.000 0.454 44 Q N 1.952 121.783 119.800 0.051 0.000 3.091 44 Q HA 0.627 4.967 4.340 -0.000 0.000 0.301 44 Q C 0.176 176.253 176.000 0.129 0.000 1.337 44 Q CA -0.345 55.432 55.803 -0.043 0.000 1.083 44 Q CB -0.147 28.540 28.738 -0.086 0.000 1.477 44 Q HN 1.976 nan 8.270 nan 0.000 0.537 45 G N -1.029 108.014 108.800 0.406 0.000 2.931 45 G HA2 0.389 4.349 3.960 -0.000 0.000 0.675 45 G HA3 0.389 4.349 3.960 -0.000 0.000 0.675 45 G C 0.156 175.251 174.900 0.325 0.000 1.339 45 G CA 0.474 45.791 45.100 0.361 0.000 0.866 45 G HN 0.899 nan 8.290 nan 0.000 0.616 46 D N -0.058 120.442 120.400 0.166 0.000 2.351 46 D HA 0.286 4.925 4.640 -0.000 0.000 0.216 46 D C 2.438 178.704 176.300 -0.057 0.000 0.968 46 D CA 2.716 56.739 54.000 0.039 0.000 0.899 46 D CB -0.010 40.778 40.800 -0.021 0.000 0.907 46 D HN 1.728 nan 8.370 nan 0.000 0.514 47 A N -0.443 122.364 122.820 -0.021 0.000 1.969 47 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 47 A C 1.982 179.531 177.584 -0.059 0.000 1.169 47 A CA 1.046 53.057 52.037 -0.043 0.000 0.635 47 A CB -0.108 18.875 19.000 -0.027 0.000 0.810 47 A HN 0.469 nan 8.150 nan 0.000 0.445 48 L N -1.014 120.187 121.223 -0.036 0.000 2.628 48 L HA 0.222 4.562 4.340 -0.000 0.000 0.229 48 L C 1.833 178.612 176.870 -0.153 0.000 1.137 48 L CA 0.783 55.595 54.840 -0.047 0.000 0.909 48 L CB -0.231 41.843 42.059 0.026 0.000 1.137 48 L HN 0.407 nan 8.230 nan 0.000 0.470 49 K N 0.104 120.300 120.400 -0.340 0.000 2.062 49 K HA -0.148 4.171 4.320 -0.000 0.000 0.205 49 K C 2.211 178.616 176.600 -0.324 0.000 1.051 49 K CA 1.507 57.408 56.287 -0.643 0.000 0.941 49 K CB 0.146 32.133 32.500 -0.855 0.000 0.719 49 K HN 0.224 nan 8.250 nan 0.000 0.440 50 K N 1.069 121.342 120.400 -0.212 0.000 2.283 50 K HA -0.113 4.206 4.320 -0.000 0.000 0.202 50 K C 1.926 178.462 176.600 -0.106 0.000 1.048 50 K CA 1.604 57.809 56.287 -0.136 0.000 0.948 50 K CB -0.406 32.031 32.500 -0.104 0.000 0.742 50 K HN 0.160 nan 8.250 nan 0.000 0.458 51 R N -0.451 119.985 120.500 -0.108 0.000 2.127 51 R HA 0.086 4.426 4.340 -0.000 0.000 0.217 51 R C 1.929 178.185 176.300 -0.073 0.000 1.074 51 R CA 1.258 57.306 56.100 -0.088 0.000 0.991 51 R CB -0.090 30.162 30.300 -0.080 0.000 0.895 51 R HN 0.238 nan 8.270 nan 0.000 0.450 52 V N 0.043 119.921 119.914 -0.060 0.000 2.949 52 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 52 V C 1.707 177.846 176.094 0.074 0.000 1.086 52 V CA 0.974 63.291 62.300 0.029 0.000 1.097 52 V CB -0.039 31.832 31.823 0.081 0.000 0.762 52 V HN 0.299 nan 8.190 nan 0.000 0.470 53 E N 0.605 120.796 120.200 -0.014 0.000 2.070 53 E HA -0.228 4.121 4.350 -0.000 0.000 0.197 53 E C -0.349 176.267 176.600 0.027 0.000 1.004 53 E CA 1.992 58.387 56.400 -0.009 0.000 0.805 53 E CB -1.020 28.644 29.700 -0.060 0.000 0.744 53 E HN 0.548 nan 8.360 nan 0.000 0.451 54 P HA -0.130 nan 4.420 nan 0.000 0.216 54 P C 1.391 178.734 177.300 0.072 0.000 1.153 54 P CA 1.042 64.155 63.100 0.021 0.000 0.844 54 P CB -0.039 31.649 31.700 -0.020 0.000 0.787 55 L N -1.002 120.271 121.223 0.083 0.000 2.083 55 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 55 L C 2.516 179.689 176.870 0.506 0.000 1.083 55 L CA 1.593 56.553 54.840 0.199 0.000 0.752 55 L CB -1.270 40.834 42.059 0.075 0.000 0.899 55 L HN -0.049 nan 8.230 nan 0.000 0.433 56 A N -0.006 123.035 122.820 0.369 0.000 1.855 56 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 56 A C 2.290 179.895 177.584 0.036 0.000 1.191 56 A CA 1.742 53.830 52.037 0.084 0.000 0.613 56 A CB -0.612 18.380 19.000 -0.014 0.000 0.829 56 A HN 0.460 nan 8.150 nan 0.000 0.442 57 E N -0.194 120.047 120.200 0.068 0.000 2.097 57 E HA -0.302 4.047 4.350 -0.000 0.000 0.196 57 E C 1.985 178.642 176.600 0.096 0.000 1.000 57 E CA 1.665 58.101 56.400 0.061 0.000 0.804 57 E CB -0.196 29.535 29.700 0.053 0.000 0.740 57 E HN 0.761 nan 8.360 nan 0.000 0.454 58 E N -0.079 120.220 120.200 0.166 0.000 2.204 58 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 58 E C 1.478 178.197 176.600 0.199 0.000 0.990 58 E CA 0.729 57.257 56.400 0.213 0.000 0.821 58 E CB 0.102 30.000 29.700 0.330 0.000 0.750 58 E HN 0.341 nan 8.360 nan 0.000 0.477 59 L N -0.103 121.232 121.223 0.186 0.000 2.872 59 L HA 0.310 4.650 4.340 -0.000 0.000 0.245 59 L C 0.871 177.747 176.870 0.011 0.000 1.211 59 L CA 0.076 54.961 54.840 0.076 0.000 1.013 59 L CB 0.551 42.648 42.059 0.063 0.000 1.326 59 L HN 0.239 nan 8.230 nan 0.000 0.525 60 G N 1.501 110.314 108.800 0.022 0.000 2.356 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 60 G C 0.340 175.225 174.900 -0.024 0.000 1.022 60 G CA 0.434 45.542 45.100 0.014 0.000 0.961 60 G HN 0.533 nan 8.290 nan 0.000 0.510 61 A N -0.096 122.633 122.820 -0.152 0.000 2.289 61 A HA 0.675 4.994 4.320 -0.000 0.000 0.298 61 A C 0.052 177.543 177.584 -0.156 0.000 1.208 61 A CA -0.653 51.191 52.037 -0.323 0.000 0.845 61 A CB 0.549 18.865 19.000 -1.140 0.000 1.125 61 A HN 1.341 nan 8.150 nan 0.000 0.517 62 F N 3.872 123.726 119.950 -0.160 0.000 2.495 62 F HA 0.378 4.905 4.527 -0.000 0.000 0.365 62 F C 0.068 175.781 175.800 -0.146 0.000 1.090 62 F CA -0.085 57.831 58.000 -0.140 0.000 1.235 62 F CB 0.737 39.629 39.000 -0.180 0.000 1.119 62 F HN 0.269 nan 8.300 nan 0.000 0.562 63 V N 8.526 127.901 119.914 -0.897 0.000 2.372 63 V HA 0.255 4.375 4.120 -0.000 0.000 0.261 63 V C 0.990 176.455 176.094 -1.048 0.000 1.055 63 V CA 0.389 62.307 62.300 -0.636 0.000 0.930 63 V CB 0.146 31.814 31.823 -0.259 0.000 1.031 63 V HN 1.029 nan 8.190 nan 0.000 0.479 64 A N 4.153 126.574 122.820 -0.665 0.000 2.208 64 A HA 0.593 4.912 4.320 -0.000 0.000 0.209 64 A C 1.220 178.626 177.584 -0.298 0.000 1.161 64 A CA 0.786 52.549 52.037 -0.456 0.000 0.782 64 A CB -0.371 18.480 19.000 -0.249 0.000 0.816 64 A HN 1.544 nan 8.150 nan 0.000 0.477 65 G N -1.600 107.024 108.800 -0.293 0.000 2.373 65 G HA2 0.066 4.025 3.960 -0.000 0.000 0.634 65 G HA3 0.066 4.025 3.960 -0.000 0.000 0.634 65 G C -0.493 173.879 174.900 -0.881 0.000 1.267 65 G CA -0.267 44.632 45.100 -0.335 0.000 1.008 65 G HN 1.026 nan 8.290 nan 0.000 0.497 66 H N -1.119 117.386 119.070 -0.943 0.000 2.803 66 H HA 0.536 5.092 4.556 -0.000 0.000 0.330 66 H C 0.201 175.263 175.328 -0.444 0.000 1.057 66 H CA 0.727 56.228 56.048 -0.913 0.000 1.458 66 H CB 0.925 30.476 29.762 -0.352 0.000 1.470 66 H HN 0.987 nan 8.280 nan 0.000 0.560 67 C N 6.410 125.164 119.300 -0.910 0.000 2.653 67 C HA 0.253 4.713 4.460 -0.000 0.000 0.291 67 C C -0.783 173.844 174.990 -0.606 0.000 1.064 67 C CA -0.770 57.904 59.018 -0.575 0.000 1.469 67 C CB -1.385 26.160 27.740 -0.324 0.000 1.861 67 C HN 0.968 nan 8.230 nan 0.000 0.434 68 D N 2.767 122.820 120.400 -0.579 0.000 2.313 68 D HA 0.284 4.924 4.640 -0.000 0.000 0.239 68 D C 1.223 177.467 176.300 -0.093 0.000 1.142 68 D CA -0.375 53.477 54.000 -0.247 0.000 0.847 68 D CB 1.556 42.335 40.800 -0.036 0.000 1.082 68 D HN 0.472 nan 8.370 nan 0.000 0.480 69 V N 2.305 122.189 119.914 -0.050 0.000 3.141 69 V HA 0.047 4.167 4.120 -0.000 0.000 0.265 69 V C 1.858 177.991 176.094 0.065 0.000 1.126 69 V CA 1.267 63.582 62.300 0.025 0.000 1.141 69 V CB -0.838 31.017 31.823 0.053 0.000 0.743 69 V HN 0.530 nan 8.190 nan 0.000 0.492 70 A N 0.599 123.442 122.820 0.037 0.000 2.016 70 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 70 A C 1.320 178.929 177.584 0.042 0.000 1.162 70 A CA 1.198 53.261 52.037 0.042 0.000 0.662 70 A CB -0.379 18.635 19.000 0.024 0.000 0.812 70 A HN 0.604 nan 8.150 nan 0.000 0.450 71 D N -0.558 119.865 120.400 0.039 0.000 2.359 71 D HA 0.575 5.214 4.640 -0.000 0.000 0.230 71 D C 0.930 177.258 176.300 0.046 0.000 1.118 71 D CA 0.302 54.328 54.000 0.043 0.000 0.844 71 D CB 1.337 42.171 40.800 0.057 0.000 1.059 71 D HN 0.073 nan 8.370 nan 0.000 0.493 72 A N 4.042 126.892 122.820 0.051 0.000 1.898 72 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 72 A C 2.092 179.705 177.584 0.048 0.000 1.181 72 A CA 1.637 53.708 52.037 0.057 0.000 0.620 72 A CB -0.645 18.389 19.000 0.056 0.000 0.819 72 A HN 0.644 nan 8.150 nan 0.000 0.442 73 A N -0.497 122.349 122.820 0.042 0.000 1.902 73 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 73 A C 2.464 180.077 177.584 0.047 0.000 1.181 73 A CA 2.224 54.285 52.037 0.041 0.000 0.623 73 A CB -1.080 17.941 19.000 0.035 0.000 0.818 73 A HN 0.669 nan 8.150 nan 0.000 0.443 74 S N -0.116 115.613 115.700 0.048 0.000 2.372 74 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 74 S C 1.882 176.497 174.600 0.025 0.000 1.044 74 S CA 1.862 60.085 58.200 0.039 0.000 1.050 74 S CB -0.594 62.625 63.200 0.031 0.000 0.901 74 S HN 0.508 nan 8.310 nan 0.000 0.447 75 I N 1.205 121.809 120.570 0.055 0.000 2.353 75 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 75 I C 2.144 178.393 176.117 0.220 0.000 1.119 75 I CA 1.199 62.582 61.300 0.138 0.000 1.417 75 I CB -0.529 37.548 38.000 0.128 0.000 1.078 75 I HN 0.247 nan 8.210 nan 0.000 0.421 76 D N 1.455 121.930 120.400 0.125 0.000 2.149 76 D HA -0.170 4.469 4.640 -0.000 0.000 0.198 76 D C 2.268 178.642 176.300 0.122 0.000 0.990 76 D CA 1.644 55.713 54.000 0.116 0.000 0.839 76 D CB -0.139 40.697 40.800 0.060 0.000 0.948 76 D HN 0.362 nan 8.370 nan 0.000 0.460 77 A N 0.601 123.467 122.820 0.078 0.000 1.873 77 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 77 A C 2.569 180.164 177.584 0.019 0.000 1.186 77 A CA 1.174 53.237 52.037 0.043 0.000 0.616 77 A CB -0.797 18.217 19.000 0.023 0.000 0.823 77 A HN 0.135 nan 8.150 nan 0.000 0.442 78 V N -1.248 118.658 119.914 -0.014 0.000 2.287 78 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 78 V C 2.319 178.299 176.094 -0.189 0.000 1.053 78 V CA 2.268 64.481 62.300 -0.145 0.000 1.027 78 V CB -0.914 30.757 31.823 -0.252 0.000 0.646 78 V HN 0.580 nan 8.190 nan 0.000 0.447 79 F N -0.130 119.804 119.950 -0.028 0.000 2.367 79 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 79 F C 2.426 178.216 175.800 -0.016 0.000 1.094 79 F CA 1.442 59.431 58.000 -0.018 0.000 1.409 79 F CB -0.221 38.772 39.000 -0.010 0.000 1.064 79 F HN 0.155 nan 8.300 nan 0.000 0.528 80 E N -0.014 120.264 120.200 0.131 0.000 2.051 80 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 80 E C 1.993 178.604 176.600 0.017 0.000 0.991 80 E CA 1.801 58.240 56.400 0.066 0.000 0.799 80 E CB -0.033 29.697 29.700 0.050 0.000 0.748 80 E HN 0.272 nan 8.360 nan 0.000 0.449 81 T N 1.631 116.181 114.554 -0.006 0.000 2.652 81 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 81 T C 1.936 176.567 174.700 -0.115 0.000 1.039 81 T CA 1.263 63.346 62.100 -0.028 0.000 1.153 81 T CB -0.273 68.608 68.868 0.022 0.000 0.863 81 T HN 0.154 nan 8.240 nan 0.000 0.428 82 L N 0.548 121.677 121.223 -0.158 0.000 2.083 82 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 82 L C 2.766 179.573 176.870 -0.105 0.000 1.083 82 L CA 1.323 55.998 54.840 -0.275 0.000 0.752 82 L CB -0.546 41.353 42.059 -0.267 0.000 0.899 82 L HN 0.353 nan 8.230 nan 0.000 0.433 83 E N 0.428 120.624 120.200 -0.007 0.000 2.049 83 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 83 E C 2.225 178.828 176.600 0.005 0.000 1.007 83 E CA 1.449 57.873 56.400 0.040 0.000 0.809 83 E CB 0.141 29.875 29.700 0.057 0.000 0.749 83 E HN 0.359 nan 8.360 nan 0.000 0.450 84 K N 0.274 120.654 120.400 -0.034 0.000 2.057 84 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 84 K C 2.268 178.817 176.600 -0.084 0.000 1.049 84 K CA 1.110 57.369 56.287 -0.047 0.000 0.931 84 K CB -0.138 32.331 32.500 -0.051 0.000 0.714 84 K HN 0.010 nan 8.250 nan 0.000 0.440 85 K N -0.630 119.651 120.400 -0.198 0.000 2.076 85 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 85 K C 1.498 178.082 176.600 -0.026 0.000 1.051 85 K CA 1.044 57.154 56.287 -0.296 0.000 0.949 85 K CB 0.174 32.198 32.500 -0.794 0.000 0.726 85 K HN 0.150 nan 8.250 nan 0.000 0.443 86 W N -0.741 120.476 121.300 -0.140 0.000 2.871 86 W HA 0.339 4.999 4.660 -0.000 0.000 0.267 86 W C 1.206 177.689 176.519 -0.061 0.000 1.180 86 W CA 0.561 57.843 57.345 -0.104 0.000 1.463 86 W CB -0.201 29.196 29.460 -0.105 0.000 0.966 86 W HN 0.415 nan 8.180 nan 0.000 0.605 87 G N 1.342 110.249 108.800 0.179 0.000 2.189 87 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 87 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 87 G C 0.392 175.360 174.900 0.113 0.000 0.975 87 G CA 1.183 46.349 45.100 0.109 0.000 0.644 87 G HN 0.253 nan 8.290 nan 0.000 0.537 88 K N -1.050 119.449 120.400 0.165 0.000 2.610 88 K HA 0.638 4.957 4.320 -0.000 0.000 0.278 88 K C -1.528 175.167 176.600 0.159 0.000 0.964 88 K CA -0.906 55.453 56.287 0.120 0.000 0.859 88 K CB 1.034 33.563 32.500 0.049 0.000 1.434 88 K HN 0.115 nan 8.250 nan 0.000 0.410 89 L N 2.452 123.744 121.223 0.117 0.000 2.381 89 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 89 L C -0.011 176.878 176.870 0.032 0.000 0.997 89 L CA -0.574 54.317 54.840 0.086 0.000 0.818 89 L CB 2.000 44.145 42.059 0.143 0.000 1.310 89 L HN 0.779 nan 8.230 nan 0.000 0.416 90 D N 1.812 122.200 120.400 -0.019 0.000 2.379 90 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 90 D C -0.351 176.091 176.300 0.236 0.000 1.006 90 D CA 0.966 55.023 54.000 0.095 0.000 0.893 90 D CB 0.984 41.868 40.800 0.140 0.000 1.019 90 D HN 0.287 nan 8.370 nan 0.000 0.503 91 F N -0.287 119.698 119.950 0.059 0.000 2.686 91 F HA 0.635 5.161 4.527 -0.000 0.000 0.311 91 F C -1.804 174.069 175.800 0.123 0.000 1.128 91 F CA -1.459 56.586 58.000 0.076 0.000 0.946 91 F CB 1.649 40.682 39.000 0.055 0.000 1.336 91 F HN -0.284 nan 8.300 nan 0.000 0.457 92 L N 2.383 123.789 121.223 0.304 0.000 2.455 92 L HA 0.846 5.186 4.340 -0.000 0.000 0.264 92 L C -1.891 175.152 176.870 0.287 0.000 0.968 92 L CA -0.844 54.133 54.840 0.229 0.000 0.827 92 L CB 2.251 44.432 42.059 0.204 0.000 1.317 92 L HN 0.698 nan 8.230 nan 0.000 0.407 93 V N 3.900 123.977 119.914 0.271 0.000 2.378 93 V HA 0.336 4.456 4.120 -0.000 0.000 0.288 93 V C -0.512 175.698 176.094 0.192 0.000 1.016 93 V CA -0.490 61.950 62.300 0.235 0.000 0.840 93 V CB 1.114 33.083 31.823 0.244 0.000 0.994 93 V HN 0.703 nan 8.190 nan 0.000 0.431 94 H N 5.152 124.271 119.070 0.081 0.000 2.685 94 H HA 0.577 5.133 4.556 -0.000 0.000 0.286 94 H C 0.003 175.359 175.328 0.046 0.000 1.102 94 H CA -0.152 55.930 56.048 0.056 0.000 1.254 94 H CB 1.543 31.329 29.762 0.040 0.000 1.397 94 H HN 0.702 nan 8.280 nan 0.000 0.473 95 A N 7.556 130.251 122.820 -0.208 0.000 2.749 95 A HA 0.279 4.599 4.320 -0.000 0.000 0.299 95 A C 0.146 177.593 177.584 -0.228 0.000 1.105 95 A CA -0.453 51.500 52.037 -0.141 0.000 0.987 95 A CB -0.245 18.732 19.000 -0.039 0.000 1.180 95 A HN 0.595 nan 8.150 nan 0.000 0.528 96 I N 0.794 121.058 120.570 -0.509 0.000 2.365 96 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 96 I C 0.664 176.704 176.117 -0.129 0.000 1.004 96 I CA -0.061 61.045 61.300 -0.324 0.000 1.311 96 I CB 1.675 39.446 38.000 -0.382 0.000 1.401 96 I HN 0.335 nan 8.210 nan 0.000 0.491 97 G N 6.060 114.860 108.800 -0.001 0.000 2.717 97 G HA2 0.537 4.496 3.960 -0.000 0.000 0.300 97 G HA3 0.537 4.496 3.960 -0.000 0.000 0.300 97 G C -1.934 173.058 174.900 0.153 0.000 1.424 97 G CA -0.370 44.773 45.100 0.072 0.000 1.033 97 G HN 0.355 nan 8.290 nan 0.000 0.577 98 F N 1.658 121.581 119.950 -0.045 0.000 2.615 98 F HA 0.802 5.328 4.527 -0.000 0.000 0.312 98 F C -0.697 175.065 175.800 -0.064 0.000 1.119 98 F CA -0.593 57.375 58.000 -0.053 0.000 0.979 98 F CB 2.382 41.357 39.000 -0.041 0.000 1.266 98 F HN 0.681 nan 8.300 nan 0.000 0.444 99 S N 3.869 119.029 115.700 -0.900 0.000 2.564 99 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 99 S C -1.641 172.354 174.600 -1.009 0.000 1.124 99 S CA -0.824 56.920 58.200 -0.759 0.000 0.869 99 S CB 1.337 64.300 63.200 -0.396 0.000 1.105 99 S HN 0.819 nan 8.310 nan 0.000 0.472 100 D N 2.246 122.306 120.400 -0.567 0.000 2.487 100 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 100 D C 1.273 177.423 176.300 -0.250 0.000 1.154 100 D CA 0.593 54.396 54.000 -0.328 0.000 0.876 100 D CB 1.303 42.036 40.800 -0.110 0.000 1.161 100 D HN 0.691 nan 8.370 nan 0.000 0.478 101 K N 4.195 124.484 120.400 -0.185 0.000 2.057 101 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 101 K C 1.569 178.129 176.600 -0.067 0.000 1.050 101 K CA 1.625 57.841 56.287 -0.119 0.000 0.935 101 K CB -0.488 31.973 32.500 -0.065 0.000 0.715 101 K HN 0.582 nan 8.250 nan 0.000 0.439 102 D N 0.674 121.047 120.400 -0.045 0.000 2.104 102 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 102 D C 1.780 178.063 176.300 -0.029 0.000 0.994 102 D CA 1.497 55.481 54.000 -0.026 0.000 0.830 102 D CB -0.151 40.640 40.800 -0.015 0.000 0.959 102 D HN 0.701 nan 8.370 nan 0.000 0.452 103 E N 0.239 120.414 120.200 -0.042 0.000 2.347 103 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 103 E C 2.301 178.887 176.600 -0.024 0.000 1.008 103 E CA -0.004 56.375 56.400 -0.036 0.000 0.852 103 E CB 0.008 29.682 29.700 -0.044 0.000 0.783 103 E HN 0.306 nan 8.360 nan 0.000 0.505 104 L N 0.765 121.964 121.223 -0.041 0.000 2.131 104 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 104 L C 2.591 179.477 176.870 0.026 0.000 1.092 104 L CA 1.552 56.383 54.840 -0.015 0.000 0.759 104 L CB -0.554 41.480 42.059 -0.042 0.000 0.903 104 L HN 0.275 nan 8.230 nan 0.000 0.435 105 T N -3.890 110.673 114.554 0.014 0.000 3.081 105 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 105 T C 1.038 175.750 174.700 0.021 0.000 1.100 105 T CA 0.227 62.342 62.100 0.024 0.000 1.038 105 T CB -0.056 68.821 68.868 0.016 0.000 0.962 105 T HN 0.244 nan 8.240 nan 0.000 0.516 106 G N 1.106 109.914 108.800 0.014 0.000 2.508 106 G HA2 0.516 4.475 3.960 -0.000 0.000 0.278 106 G HA3 0.516 4.475 3.960 -0.000 0.000 0.278 106 G C -0.411 174.506 174.900 0.027 0.000 1.389 106 G CA -1.210 43.895 45.100 0.010 0.000 1.050 106 G HN 0.374 nan 8.290 nan 0.000 0.522 107 R N -0.978 119.532 120.500 0.016 0.000 2.441 107 R HA 0.135 4.475 4.340 -0.000 0.000 0.284 107 R C 0.767 177.091 176.300 0.041 0.000 1.070 107 R CA -0.495 55.628 56.100 0.039 0.000 1.047 107 R CB 0.857 31.167 30.300 0.017 0.000 1.016 107 R HN 0.642 nan 8.270 nan 0.000 0.477 108 Y N 2.976 123.285 120.300 0.016 0.000 2.193 108 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 108 Y C 1.803 177.711 175.900 0.013 0.000 1.166 108 Y CA 1.650 59.762 58.100 0.020 0.000 1.181 108 Y CB -0.107 38.372 38.460 0.031 0.000 0.976 108 Y HN 0.671 nan 8.280 nan 0.000 0.520 109 I N 0.054 120.507 120.570 -0.195 0.000 2.700 109 I HA -0.249 3.921 4.170 -0.000 0.000 0.261 109 I C 0.911 176.871 176.117 -0.262 0.000 1.219 109 I CA 1.571 62.719 61.300 -0.254 0.000 1.463 109 I CB -0.256 37.711 38.000 -0.055 0.000 1.092 109 I HN 0.223 nan 8.210 nan 0.000 0.452 110 D N 0.514 120.793 120.400 -0.202 0.000 2.340 110 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 110 D C 0.574 176.775 176.300 -0.164 0.000 1.039 110 D CA 0.254 54.167 54.000 -0.145 0.000 0.866 110 D CB -0.106 40.644 40.800 -0.082 0.000 0.913 110 D HN 0.211 nan 8.370 nan 0.000 0.523 111 T N 1.548 115.943 114.554 -0.265 0.000 2.866 111 T HA 0.069 4.419 4.350 -0.000 0.000 0.293 111 T C 0.860 175.487 174.700 -0.122 0.000 1.005 111 T CA 0.070 62.053 62.100 -0.195 0.000 1.162 111 T CB 0.464 69.163 68.868 -0.282 0.000 0.968 111 T HN 0.110 nan 8.240 nan 0.000 0.530 112 S N 2.433 118.102 115.700 -0.052 0.000 2.603 112 S HA 0.186 4.656 4.470 -0.000 0.000 0.268 112 S C 1.295 175.907 174.600 0.020 0.000 1.317 112 S CA -0.889 57.295 58.200 -0.026 0.000 1.012 112 S CB 1.183 64.378 63.200 -0.009 0.000 0.926 112 S HN 0.826 nan 8.310 nan 0.000 0.539 113 E N 1.697 121.904 120.200 0.011 0.000 2.058 113 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 113 E C 2.116 178.790 176.600 0.123 0.000 0.997 113 E CA 1.312 57.744 56.400 0.053 0.000 0.801 113 E CB -0.579 29.127 29.700 0.011 0.000 0.746 113 E HN 0.865 nan 8.360 nan 0.000 0.450 114 A N 1.205 124.070 122.820 0.075 0.000 1.902 114 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 114 A C 2.015 179.649 177.584 0.084 0.000 1.181 114 A CA 1.834 53.915 52.037 0.073 0.000 0.623 114 A CB -0.868 18.161 19.000 0.048 0.000 0.818 114 A HN 0.365 nan 8.150 nan 0.000 0.443 115 N N -0.817 117.928 118.700 0.076 0.000 2.120 115 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 115 N C 1.443 176.997 175.510 0.074 0.000 1.024 115 N CA 1.907 54.991 53.050 0.057 0.000 0.852 115 N CB -0.548 37.953 38.487 0.023 0.000 1.003 115 N HN 0.440 nan 8.380 nan 0.000 0.424 116 F N 0.842 120.788 119.950 -0.008 0.000 2.095 116 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 116 F C 2.186 177.998 175.800 0.020 0.000 1.104 116 F CA 1.841 59.846 58.000 0.010 0.000 1.232 116 F CB -0.860 38.145 39.000 0.007 0.000 0.987 116 F HN -0.004 nan 8.300 nan 0.000 0.475 117 T N 0.787 115.414 114.554 0.122 0.000 2.777 117 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 117 T C 1.714 176.380 174.700 -0.057 0.000 1.040 117 T CA 1.420 63.531 62.100 0.019 0.000 1.141 117 T CB -0.308 68.633 68.868 0.122 0.000 0.868 117 T HN 0.289 nan 8.240 nan 0.000 0.444 118 N N 0.819 119.519 118.700 -0.001 0.000 2.142 118 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 118 N C 2.098 177.621 175.510 0.021 0.000 1.023 118 N CA 1.281 54.352 53.050 0.034 0.000 0.852 118 N CB -0.667 37.880 38.487 0.099 0.000 0.998 118 N HN 0.330 nan 8.380 nan 0.000 0.424 119 T N 2.179 116.709 114.554 -0.040 0.000 2.684 119 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 119 T C 2.014 176.651 174.700 -0.104 0.000 1.036 119 T CA 1.031 63.087 62.100 -0.073 0.000 1.148 119 T CB -0.071 68.712 68.868 -0.142 0.000 0.863 119 T HN 0.128 nan 8.240 nan 0.000 0.436 120 M N 0.435 119.892 119.600 -0.238 0.000 2.117 120 M HA 0.024 4.504 4.480 -0.000 0.000 0.262 120 M C 2.381 178.647 176.300 -0.057 0.000 1.065 120 M CA 1.117 56.282 55.300 -0.225 0.000 1.114 120 M CB -1.351 30.981 32.600 -0.445 0.000 1.361 120 M HN 0.222 nan 8.290 nan 0.000 0.408 121 L N 0.815 122.017 121.223 -0.034 0.000 1.989 121 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 121 L C 2.180 179.120 176.870 0.118 0.000 1.071 121 L CA 1.863 56.737 54.840 0.058 0.000 0.749 121 L CB -0.693 41.377 42.059 0.018 0.000 0.890 121 L HN 0.200 nan 8.230 nan 0.000 0.431 122 I N -1.374 119.249 120.570 0.089 0.000 2.286 122 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 122 I C 2.029 178.225 176.117 0.131 0.000 1.104 122 I CA 1.217 62.583 61.300 0.110 0.000 1.397 122 I CB -0.295 37.779 38.000 0.124 0.000 1.072 122 I HN 0.200 nan 8.210 nan 0.000 0.417 123 S N -0.405 115.359 115.700 0.105 0.000 2.478 123 S HA 0.064 4.534 4.470 -0.000 0.000 0.222 123 S C 1.625 176.304 174.600 0.133 0.000 1.008 123 S CA 0.385 58.655 58.200 0.117 0.000 0.928 123 S CB 0.537 63.767 63.200 0.049 0.000 0.781 123 S HN 0.196 nan 8.310 nan 0.000 0.518 124 V N -1.070 118.896 119.914 0.088 0.000 3.134 124 V HA 0.156 4.276 4.120 -0.000 0.000 0.222 124 V C 1.494 177.607 176.094 0.032 0.000 1.247 124 V CA 0.100 62.428 62.300 0.045 0.000 1.281 124 V CB -0.831 31.006 31.823 0.023 0.000 1.169 124 V HN 0.376 nan 8.190 nan 0.000 0.512 125 Y N 2.741 123.025 120.300 -0.027 0.000 2.256 125 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 125 Y C 2.804 178.693 175.900 -0.018 0.000 1.155 125 Y CA 1.646 59.727 58.100 -0.031 0.000 1.203 125 Y CB -0.244 38.200 38.460 -0.026 0.000 0.980 125 Y HN 0.409 nan 8.280 nan 0.000 0.530 126 S N -0.071 115.658 115.700 0.049 0.000 2.374 126 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 126 S C 1.976 176.512 174.600 -0.108 0.000 1.037 126 S CA 1.566 59.802 58.200 0.061 0.000 1.024 126 S CB -1.235 62.134 63.200 0.282 0.000 0.861 126 S HN 0.480 nan 8.310 nan 0.000 0.456 127 L N 2.095 123.089 121.223 -0.383 0.000 2.046 127 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 127 L C 2.475 179.121 176.870 -0.374 0.000 1.077 127 L CA 2.269 56.707 54.840 -0.670 0.000 0.747 127 L CB -1.455 40.115 42.059 -0.815 0.000 0.896 127 L HN 0.331 nan 8.230 nan 0.000 0.432 128 T N -0.006 114.312 114.554 -0.393 0.000 2.708 128 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 128 T C 1.938 176.369 174.700 -0.450 0.000 1.037 128 T CA 1.406 63.267 62.100 -0.399 0.000 1.146 128 T CB -0.603 67.992 68.868 -0.455 0.000 0.865 128 T HN 0.541 nan 8.240 nan 0.000 0.435 129 A N 1.552 123.990 122.820 -0.637 0.000 1.884 129 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 129 A C 2.669 180.097 177.584 -0.260 0.000 1.197 129 A CA 2.440 54.224 52.037 -0.423 0.000 0.637 129 A CB -1.184 17.639 19.000 -0.295 0.000 0.827 129 A HN 0.529 nan 8.150 nan 0.000 0.450 130 V N -3.323 116.480 119.914 -0.185 0.000 2.591 130 V HA -0.063 4.056 4.120 -0.000 0.000 0.249 130 V C 2.120 178.068 176.094 -0.243 0.000 1.053 130 V CA 2.231 64.447 62.300 -0.140 0.000 1.068 130 V CB -0.873 31.053 31.823 0.171 0.000 0.689 130 V HN 0.341 nan 8.190 nan 0.000 0.462 131 S N 0.395 115.989 115.700 -0.176 0.000 2.399 131 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 131 S C 2.059 176.548 174.600 -0.185 0.000 1.022 131 S CA 1.996 60.110 58.200 -0.143 0.000 0.983 131 S CB -0.501 62.625 63.200 -0.123 0.000 0.803 131 S HN 0.732 nan 8.310 nan 0.000 0.480 132 R N 0.752 121.117 120.500 -0.224 0.000 2.092 132 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 132 R C 2.263 178.407 176.300 -0.260 0.000 1.119 132 R CA 1.071 57.053 56.100 -0.197 0.000 0.970 132 R CB -0.020 30.179 30.300 -0.169 0.000 0.864 132 R HN 0.115 nan 8.270 nan 0.000 0.440 133 R N 0.418 120.648 120.500 -0.451 0.000 2.066 133 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 133 R C 2.259 178.233 176.300 -0.544 0.000 1.131 133 R CA 1.668 57.376 56.100 -0.652 0.000 0.955 133 R CB -0.789 28.699 30.300 -1.354 0.000 0.851 133 R HN 0.318 nan 8.270 nan 0.000 0.432 134 A N 0.949 123.445 122.820 -0.540 0.000 1.903 134 A HA -0.335 3.984 4.320 -0.000 0.000 0.219 134 A C 2.073 179.637 177.584 -0.033 0.000 1.191 134 A CA 2.041 54.027 52.037 -0.085 0.000 0.638 134 A CB -0.771 18.254 19.000 0.042 0.000 0.823 134 A HN 0.521 nan 8.150 nan 0.000 0.451 135 E N -0.192 119.963 120.200 -0.075 0.000 2.113 135 E HA -0.334 4.015 4.350 -0.000 0.000 0.210 135 E C 1.910 178.501 176.600 -0.015 0.000 1.040 135 E CA 2.178 58.555 56.400 -0.038 0.000 0.847 135 E CB -0.161 29.506 29.700 -0.056 0.000 0.755 135 E HN 0.687 nan 8.360 nan 0.000 0.459 136 K N -0.500 119.883 120.400 -0.028 0.000 2.209 136 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 136 K C 1.791 178.410 176.600 0.031 0.000 1.048 136 K CA 0.817 57.102 56.287 -0.003 0.000 0.940 136 K CB 0.049 32.541 32.500 -0.013 0.000 0.729 136 K HN 0.130 nan 8.250 nan 0.000 0.451 137 L N 0.028 121.287 121.223 0.060 0.000 2.509 137 L HA 0.126 4.465 4.340 -0.000 0.000 0.222 137 L C 1.096 178.012 176.870 0.076 0.000 1.123 137 L CA 1.290 56.186 54.840 0.093 0.000 0.856 137 L CB -0.151 42.007 42.059 0.165 0.000 0.985 137 L HN 0.183 nan 8.230 nan 0.000 0.456 138 M N -1.330 118.305 119.600 0.058 0.000 2.866 138 M HA 0.249 4.729 4.480 -0.000 0.000 0.319 138 M C 1.654 177.973 176.300 0.032 0.000 1.244 138 M CA -0.175 55.155 55.300 0.050 0.000 0.974 138 M CB 0.153 32.785 32.600 0.054 0.000 1.291 138 M HN 0.105 nan 8.290 nan 0.000 0.513 139 A N 0.447 123.284 122.820 0.028 0.000 1.978 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 139 A C 1.550 179.144 177.584 0.016 0.000 1.170 139 A CA 1.890 53.938 52.037 0.018 0.000 0.636 139 A CB -0.389 18.622 19.000 0.017 0.000 0.810 139 A HN 0.411 nan 8.150 nan 0.000 0.448 140 D N -1.165 119.247 120.400 0.019 0.000 2.378 140 D HA 0.348 4.988 4.640 -0.000 0.000 0.222 140 D C 1.043 177.354 176.300 0.017 0.000 0.980 140 D CA 1.403 55.412 54.000 0.015 0.000 0.907 140 D CB -0.019 40.789 40.800 0.013 0.000 0.899 140 D HN 0.752 nan 8.370 nan 0.000 0.527 141 G N -1.930 106.884 108.800 0.023 0.000 2.663 141 G HA2 0.378 4.337 3.960 -0.000 0.000 0.686 141 G HA3 0.378 4.337 3.960 -0.000 0.000 0.686 141 G C 0.059 174.984 174.900 0.042 0.000 1.288 141 G CA -0.633 44.483 45.100 0.026 0.000 0.836 141 G HN 0.634 nan 8.290 nan 0.000 0.584 142 G N -1.593 107.236 108.800 0.050 0.000 2.340 142 G HA2 0.783 4.743 3.960 -0.000 0.000 0.299 142 G HA3 0.783 4.743 3.960 -0.000 0.000 0.299 142 G C -0.871 174.080 174.900 0.084 0.000 1.291 142 G CA 0.758 45.907 45.100 0.083 0.000 0.841 142 G HN 2.070 nan 8.290 nan 0.000 0.500 143 S N -0.655 115.126 115.700 0.135 0.000 2.594 143 S HA 0.720 5.190 4.470 -0.000 0.000 0.296 143 S C -0.780 173.909 174.600 0.149 0.000 1.124 143 S CA -0.610 57.659 58.200 0.115 0.000 1.011 143 S CB 0.614 63.870 63.200 0.093 0.000 1.016 143 S HN 0.551 nan 8.310 nan 0.000 0.485 144 I N 4.565 125.186 120.570 0.085 0.000 2.404 144 I HA 0.546 4.716 4.170 -0.000 0.000 0.293 144 I C -0.985 175.150 176.117 0.030 0.000 0.992 144 I CA -0.854 60.494 61.300 0.081 0.000 1.149 144 I CB 1.792 39.817 38.000 0.042 0.000 1.315 144 I HN 0.453 nan 8.210 nan 0.000 0.446 145 L N 6.175 127.435 121.223 0.061 0.000 2.410 145 L HA 0.651 4.991 4.340 -0.000 0.000 0.270 145 L C -0.547 176.354 176.870 0.052 0.000 0.983 145 L CA 0.208 55.046 54.840 -0.003 0.000 0.822 145 L CB 2.143 44.218 42.059 0.027 0.000 1.285 145 L HN 0.596 nan 8.230 nan 0.000 0.409 146 T N 4.167 118.724 114.554 0.004 0.000 2.907 146 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 146 T C -1.256 173.481 174.700 0.061 0.000 1.066 146 T CA -0.554 61.605 62.100 0.097 0.000 1.012 146 T CB 0.983 69.913 68.868 0.103 0.000 1.184 146 T HN 0.529 nan 8.240 nan 0.000 0.522 147 L N 2.023 123.315 121.223 0.115 0.000 2.322 147 L HA 0.673 5.012 4.340 -0.000 0.000 0.281 147 L C 0.295 177.243 176.870 0.130 0.000 1.014 147 L CA -0.666 54.236 54.840 0.104 0.000 0.815 147 L CB 2.031 44.153 42.059 0.104 0.000 1.247 147 L HN 0.654 nan 8.230 nan 0.000 0.421 148 T N 0.673 115.310 114.554 0.138 0.000 2.693 148 T HA 0.628 4.978 4.350 -0.000 0.000 0.278 148 T C -1.990 172.881 174.700 0.285 0.000 0.994 148 T CA -0.320 61.895 62.100 0.191 0.000 1.033 148 T CB 1.619 70.566 68.868 0.130 0.000 1.342 148 T HN 0.420 nan 8.240 nan 0.000 0.538 149 Y N 0.033 120.412 120.300 0.132 0.000 2.552 149 Y HA 0.406 4.955 4.550 -0.000 0.000 0.337 149 Y C -0.073 175.908 175.900 0.135 0.000 1.094 149 Y CA -1.341 56.820 58.100 0.102 0.000 1.028 149 Y CB 0.975 39.427 38.460 -0.013 0.000 1.321 149 Y HN 0.706 nan 8.280 nan 0.000 0.456 150 Y N 3.409 123.389 120.300 -0.533 0.000 2.348 150 Y HA -0.093 4.457 4.550 -0.000 0.000 0.285 150 Y C 1.952 177.599 175.900 -0.422 0.000 1.173 150 Y CA 2.240 60.103 58.100 -0.395 0.000 1.263 150 Y CB -0.471 37.785 38.460 -0.339 0.000 0.974 150 Y HN 0.876 nan 8.280 nan 0.000 0.547 151 G N -0.625 107.737 108.800 -0.730 0.000 2.479 151 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 151 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 151 G C 1.830 176.707 174.900 -0.039 0.000 1.115 151 G CA 0.779 45.683 45.100 -0.327 0.000 0.757 151 G HN 0.570 nan 8.290 nan 0.000 0.560 152 A N 0.474 123.300 122.820 0.011 0.000 2.015 152 A HA 0.068 4.387 4.320 -0.000 0.000 0.219 152 A C 2.138 179.684 177.584 -0.064 0.000 1.163 152 A CA 1.750 53.806 52.037 0.031 0.000 0.646 152 A CB -0.136 18.911 19.000 0.079 0.000 0.806 152 A HN 0.476 nan 8.150 nan 0.000 0.448 153 E N -1.187 118.901 120.200 -0.188 0.000 2.244 153 E HA 0.089 4.438 4.350 -0.000 0.000 0.196 153 E C -0.090 176.313 176.600 -0.329 0.000 0.939 153 E CA 0.358 56.626 56.400 -0.219 0.000 0.884 153 E CB 0.306 29.884 29.700 -0.203 0.000 0.850 153 E HN 0.191 nan 8.360 nan 0.000 0.481 154 K N 0.905 120.982 120.400 -0.539 0.000 2.443 154 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 154 K C -0.710 175.732 176.600 -0.264 0.000 0.972 154 K CA -0.895 55.149 56.287 -0.405 0.000 0.833 154 K CB 2.527 34.712 32.500 -0.524 0.000 1.317 154 K HN -0.175 nan 8.250 nan 0.000 0.441 155 V N 3.348 123.178 119.914 -0.139 0.000 2.479 155 V HA 0.113 4.232 4.120 -0.000 0.000 0.281 155 V C 0.340 176.408 176.094 -0.044 0.000 1.031 155 V CA 0.196 62.456 62.300 -0.067 0.000 1.038 155 V CB -0.044 31.757 31.823 -0.037 0.000 0.981 155 V HN 0.518 nan 8.190 nan 0.000 0.478 156 M N 7.032 126.632 119.600 -0.001 0.000 2.598 156 M HA 0.542 5.022 4.480 -0.000 0.000 0.317 156 M C -2.502 173.867 176.300 0.115 0.000 1.179 156 M CA -2.400 52.919 55.300 0.032 0.000 0.936 156 M CB 1.872 34.466 32.600 -0.010 0.000 1.713 156 M HN 0.323 nan 8.290 nan 0.000 0.460 157 P HA 0.181 nan 4.420 nan 0.000 0.274 157 P C -0.480 176.935 177.300 0.191 0.000 1.231 157 P CA 0.026 63.198 63.100 0.120 0.000 0.790 157 P CB 0.359 32.114 31.700 0.091 0.000 0.951 158 N N -0.373 118.428 118.700 0.170 0.000 2.735 158 N HA -0.253 4.487 4.740 -0.000 0.000 0.248 158 N C -0.198 175.472 175.510 0.267 0.000 1.083 158 N CA 0.881 54.036 53.050 0.175 0.000 0.703 158 N CB -1.683 36.898 38.487 0.158 0.000 1.005 158 N HN 0.593 nan 8.380 nan 0.000 0.550 159 Y N -0.150 120.204 120.300 0.090 0.000 2.640 159 Y HA 0.088 4.638 4.550 -0.000 0.000 0.274 159 Y C 1.352 177.307 175.900 0.091 0.000 1.164 159 Y CA 0.922 59.080 58.100 0.096 0.000 1.189 159 Y CB 0.334 38.896 38.460 0.171 0.000 1.333 159 Y HN 0.029 nan 8.280 nan 0.000 0.494 160 N N -0.103 118.703 118.700 0.177 0.000 1.150 160 N HA -0.342 4.398 4.740 -0.000 0.000 0.130 160 N C 1.305 176.904 175.510 0.147 0.000 0.650 160 N CA 2.098 55.276 53.050 0.214 0.000 0.910 160 N CB -1.490 37.144 38.487 0.245 0.000 1.255 160 N HN 0.241 nan 8.380 nan 0.000 0.537 161 V N 0.460 120.532 119.914 0.264 0.000 2.720 161 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 161 V C 2.370 178.450 176.094 -0.024 0.000 1.082 161 V CA 2.478 64.927 62.300 0.247 0.000 1.101 161 V CB -0.392 31.577 31.823 0.244 0.000 0.693 161 V HN 0.504 nan 8.190 nan 0.000 0.479 162 M N 0.743 120.200 119.600 -0.239 0.000 2.229 162 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 162 M C 1.926 178.050 176.300 -0.293 0.000 1.063 162 M CA 1.961 56.990 55.300 -0.453 0.000 1.114 162 M CB -1.139 30.877 32.600 -0.973 0.000 1.387 162 M HN 0.309 nan 8.290 nan 0.000 0.420 163 G N -0.842 107.897 108.800 -0.102 0.000 2.459 163 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 163 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 163 G C 1.428 176.375 174.900 0.078 0.000 1.183 163 G CA 1.202 46.452 45.100 0.250 0.000 0.776 163 G HN 0.389 nan 8.290 nan 0.000 0.552 164 V N 1.602 121.508 119.914 -0.013 0.000 2.332 164 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 164 V C 3.319 179.429 176.094 0.028 0.000 1.055 164 V CA 2.125 64.428 62.300 0.004 0.000 1.038 164 V CB -0.894 30.960 31.823 0.053 0.000 0.651 164 V HN 0.498 nan 8.190 nan 0.000 0.450 165 A N -0.521 122.295 122.820 -0.005 0.000 1.898 165 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 165 A C 2.283 179.884 177.584 0.028 0.000 1.181 165 A CA 1.429 53.449 52.037 -0.028 0.000 0.620 165 A CB -0.356 18.599 19.000 -0.075 0.000 0.819 165 A HN 0.400 nan 8.150 nan 0.000 0.442 166 K N 0.055 120.501 120.400 0.076 0.000 2.097 166 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 166 K C 2.247 178.903 176.600 0.093 0.000 1.050 166 K CA 1.172 57.534 56.287 0.126 0.000 0.938 166 K CB -0.854 31.794 32.500 0.248 0.000 0.718 166 K HN 0.435 nan 8.250 nan 0.000 0.442 167 A N 1.760 124.625 122.820 0.076 0.000 1.892 167 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 167 A C 2.448 180.064 177.584 0.053 0.000 1.188 167 A CA 2.531 54.599 52.037 0.053 0.000 0.631 167 A CB -0.742 18.280 19.000 0.036 0.000 0.822 167 A HN 0.319 nan 8.150 nan 0.000 0.447 168 A N -0.905 121.944 122.820 0.048 0.000 1.898 168 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 168 A C 2.127 179.736 177.584 0.040 0.000 1.181 168 A CA 1.693 53.756 52.037 0.044 0.000 0.620 168 A CB -0.596 18.422 19.000 0.030 0.000 0.819 168 A HN 0.721 nan 8.150 nan 0.000 0.442 169 L N 0.357 121.603 121.223 0.038 0.000 2.012 169 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 169 L C 2.156 179.043 176.870 0.028 0.000 1.073 169 L CA 2.469 57.326 54.840 0.028 0.000 0.748 169 L CB -0.792 41.296 42.059 0.049 0.000 0.891 169 L HN 0.535 nan 8.230 nan 0.000 0.431 170 E N -0.455 119.770 120.200 0.042 0.000 2.077 170 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 170 E C 2.155 178.783 176.600 0.047 0.000 0.989 170 E CA 1.175 57.595 56.400 0.033 0.000 0.800 170 E CB -0.338 29.384 29.700 0.037 0.000 0.746 170 E HN 0.661 nan 8.360 nan 0.000 0.452 171 A N 1.514 124.378 122.820 0.074 0.000 1.933 171 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 171 A C 2.338 180.037 177.584 0.191 0.000 1.175 171 A CA 1.906 54.025 52.037 0.136 0.000 0.628 171 A CB -0.672 18.416 19.000 0.147 0.000 0.814 171 A HN 0.334 nan 8.150 nan 0.000 0.444 172 S N -0.411 115.355 115.700 0.110 0.000 2.399 172 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 172 S C 1.742 176.387 174.600 0.074 0.000 1.022 172 S CA 1.432 59.685 58.200 0.090 0.000 0.983 172 S CB -0.802 62.401 63.200 0.005 0.000 0.803 172 S HN 0.239 nan 8.310 nan 0.000 0.480 173 V N 2.211 122.144 119.914 0.032 0.000 2.343 173 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 173 V C 2.687 178.780 176.094 -0.003 0.000 1.051 173 V CA 2.142 64.438 62.300 -0.006 0.000 1.036 173 V CB -0.674 31.129 31.823 -0.033 0.000 0.654 173 V HN 0.542 nan 8.190 nan 0.000 0.451 174 K N -0.983 119.419 120.400 0.004 0.000 2.002 174 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 174 K C 2.153 178.674 176.600 -0.132 0.000 1.048 174 K CA 2.029 58.269 56.287 -0.079 0.000 0.930 174 K CB -0.443 31.981 32.500 -0.127 0.000 0.714 174 K HN 0.431 nan 8.250 nan 0.000 0.438 175 Y N 0.953 121.242 120.300 -0.017 0.000 2.128 175 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 175 Y C 2.160 178.044 175.900 -0.026 0.000 1.154 175 Y CA 0.897 58.987 58.100 -0.017 0.000 1.149 175 Y CB -0.255 38.198 38.460 -0.013 0.000 0.976 175 Y HN -0.036 nan 8.280 nan 0.000 0.505 176 L N -0.445 120.839 121.223 0.101 0.000 2.046 176 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 176 L C 2.540 179.410 176.870 -0.000 0.000 1.077 176 L CA 1.871 56.727 54.840 0.027 0.000 0.747 176 L CB -1.771 40.281 42.059 -0.012 0.000 0.896 176 L HN 0.227 nan 8.230 nan 0.000 0.432 177 A N -1.135 121.676 122.820 -0.016 0.000 1.940 177 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 177 A C 2.431 179.999 177.584 -0.027 0.000 1.176 177 A CA 1.883 53.904 52.037 -0.026 0.000 0.631 177 A CB -0.765 18.213 19.000 -0.036 0.000 0.814 177 A HN 0.236 nan 8.150 nan 0.000 0.446 178 V N 0.316 120.206 119.914 -0.039 0.000 2.379 178 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 178 V C 2.160 178.249 176.094 -0.008 0.000 1.044 178 V CA 2.147 64.425 62.300 -0.037 0.000 1.036 178 V CB -0.718 31.061 31.823 -0.072 0.000 0.664 178 V HN 0.480 nan 8.190 nan 0.000 0.453 179 D N 0.155 120.561 120.400 0.010 0.000 2.117 179 D HA -0.097 4.542 4.640 -0.000 0.000 0.197 179 D C 1.972 178.273 176.300 0.001 0.000 0.987 179 D CA 1.381 55.389 54.000 0.014 0.000 0.829 179 D CB -0.049 40.764 40.800 0.021 0.000 0.961 179 D HN 0.339 nan 8.370 nan 0.000 0.460 180 L N -0.118 121.102 121.223 -0.004 0.000 2.554 180 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 180 L C 2.375 179.243 176.870 -0.003 0.000 1.104 180 L CA 0.261 55.098 54.840 -0.006 0.000 0.866 180 L CB -0.115 41.939 42.059 -0.009 0.000 1.047 180 L HN 0.008 nan 8.230 nan 0.000 0.468 181 G N 1.640 110.436 108.800 -0.006 0.000 2.440 181 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 181 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 181 G C -0.639 174.259 174.900 -0.003 0.000 1.154 181 G CA 0.663 45.760 45.100 -0.006 0.000 0.767 181 G HN 0.302 nan 8.290 nan 0.000 0.552 182 P HA -0.074 nan 4.420 nan 0.000 0.218 182 P C 1.438 178.738 177.300 0.000 0.000 1.148 182 P CA 1.146 64.245 63.100 -0.001 0.000 0.822 182 P CB 0.044 31.743 31.700 -0.001 0.000 0.784 183 Q N -1.199 118.602 119.800 0.001 0.000 2.286 183 Q HA 0.190 4.530 4.340 -0.000 0.000 0.281 183 Q C -0.291 175.713 176.000 0.006 0.000 0.897 183 Q CA -0.389 55.416 55.803 0.004 0.000 1.023 183 Q CB -0.843 27.897 28.738 0.004 0.000 1.151 183 Q HN -0.018 nan 8.270 nan 0.000 0.445 184 N N 0.593 119.296 118.700 0.005 0.000 2.735 184 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 184 N C -1.339 174.179 175.510 0.012 0.000 1.083 184 N CA 0.576 53.630 53.050 0.006 0.000 0.703 184 N CB -1.172 37.319 38.487 0.006 0.000 1.005 184 N HN 0.620 nan 8.380 nan 0.000 0.550 185 I N 0.720 121.297 120.570 0.012 0.000 2.354 185 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 185 I C 0.702 176.826 176.117 0.012 0.000 0.989 185 I CA -0.668 60.643 61.300 0.018 0.000 1.188 185 I CB 1.439 39.449 38.000 0.017 0.000 1.342 185 I HN -0.008 nan 8.210 nan 0.000 0.457 186 R N 4.685 125.196 120.500 0.017 0.000 2.598 186 R HA 0.778 5.118 4.340 -0.000 0.000 0.279 186 R C -1.175 175.126 176.300 0.003 0.000 0.984 186 R CA -0.841 55.265 56.100 0.010 0.000 0.999 186 R CB 2.253 32.563 30.300 0.017 0.000 1.114 186 R HN 0.347 nan 8.270 nan 0.000 0.493 187 V N 2.652 122.555 119.914 -0.019 0.000 2.569 187 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 187 V C -0.678 175.364 176.094 -0.087 0.000 1.044 187 V CA -0.918 61.356 62.300 -0.044 0.000 0.874 187 V CB 1.705 33.504 31.823 -0.040 0.000 1.002 187 V HN 0.801 nan 8.190 nan 0.000 0.424 188 N N 2.087 120.686 118.700 -0.168 0.000 2.416 188 N HA 0.832 5.572 4.740 -0.000 0.000 0.276 188 N C -0.896 174.404 175.510 -0.349 0.000 1.261 188 N CA -0.456 52.400 53.050 -0.323 0.000 0.790 188 N CB 2.886 40.975 38.487 -0.663 0.000 1.554 188 N HN 0.784 nan 8.380 nan 0.000 0.481 189 A N 0.951 123.568 122.820 -0.340 0.000 2.365 189 A HA 0.731 5.051 4.320 -0.000 0.000 0.318 189 A C -0.605 176.834 177.584 -0.242 0.000 1.091 189 A CA -0.582 51.323 52.037 -0.220 0.000 0.763 189 A CB 0.719 19.663 19.000 -0.093 0.000 1.248 189 A HN 0.586 nan 8.150 nan 0.000 0.442 190 I N 1.626 122.126 120.570 -0.117 0.000 2.321 190 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 190 I C 0.638 176.783 176.117 0.045 0.000 0.998 190 I CA -0.238 61.075 61.300 0.021 0.000 1.227 190 I CB 1.948 40.023 38.000 0.125 0.000 1.368 190 I HN 0.553 nan 8.210 nan 0.000 0.466 191 S N 6.111 121.817 115.700 0.011 0.000 2.485 191 S HA 0.535 5.005 4.470 -0.000 0.000 0.312 191 S C 0.135 174.838 174.600 0.171 0.000 1.102 191 S CA -0.681 57.569 58.200 0.082 0.000 1.066 191 S CB -0.110 63.083 63.200 -0.012 0.000 1.102 191 S HN 0.648 nan 8.310 nan 0.000 0.519 192 A N 4.253 127.200 122.820 0.213 0.000 2.363 192 A HA 0.677 4.997 4.320 -0.000 0.000 0.270 192 A C 0.939 178.694 177.584 0.285 0.000 1.121 192 A CA -0.208 51.954 52.037 0.208 0.000 0.800 192 A CB 0.172 19.274 19.000 0.170 0.000 1.052 192 A HN 0.902 nan 8.150 nan 0.000 0.493 193 G N 1.632 110.564 108.800 0.220 0.000 2.667 193 G HA2 0.477 4.437 3.960 -0.000 0.000 0.250 193 G HA3 0.477 4.437 3.960 -0.000 0.000 0.250 193 G C -2.375 172.644 174.900 0.198 0.000 1.212 193 G CA -0.967 44.262 45.100 0.215 0.000 0.874 193 G HN 0.611 nan 8.290 nan 0.000 0.561 194 P HA 0.262 nan 4.420 nan 0.000 0.271 194 P C -0.467 176.927 177.300 0.158 0.000 1.218 194 P CA 0.131 63.334 63.100 0.173 0.000 0.780 194 P CB 1.126 32.870 31.700 0.072 0.000 0.901 195 I N 1.517 122.259 120.570 0.287 0.000 2.569 195 I HA 0.306 4.476 4.170 -0.000 0.000 0.296 195 I C 1.038 177.327 176.117 0.287 0.000 1.028 195 I CA -1.263 60.164 61.300 0.212 0.000 1.082 195 I CB 2.076 40.172 38.000 0.160 0.000 1.264 195 I HN 0.193 nan 8.210 nan 0.000 0.429 205 D N -1.363 119.116 120.400 0.131 0.000 2.983 205 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 205 D C 0.785 177.223 176.300 0.230 0.000 1.174 205 D CA 1.288 55.375 54.000 0.144 0.000 0.831 205 D CB -0.926 39.934 40.800 0.101 0.000 1.104 205 D HN 0.292 nan 8.370 nan 0.000 0.421 206 F N 0.647 120.636 119.950 0.065 0.000 2.335 206 F HA 0.161 4.688 4.527 -0.000 0.000 0.296 206 F C 2.087 177.920 175.800 0.055 0.000 1.091 206 F CA 1.022 59.052 58.000 0.050 0.000 1.399 206 F CB -0.023 38.989 39.000 0.021 0.000 1.067 206 F HN -0.106 nan 8.300 nan 0.000 0.520 207 R N -0.903 119.617 120.500 0.033 0.000 2.096 207 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 207 R C 1.990 178.249 176.300 -0.070 0.000 1.127 207 R CA 1.785 57.847 56.100 -0.064 0.000 0.968 207 R CB -1.360 28.961 30.300 0.035 0.000 0.861 207 R HN 0.462 nan 8.270 nan 0.000 0.440 208 Y N 1.024 121.269 120.300 -0.092 0.000 2.181 208 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 208 Y C 1.744 177.599 175.900 -0.075 0.000 1.146 208 Y CA 1.371 59.432 58.100 -0.065 0.000 1.164 208 Y CB -0.156 38.286 38.460 -0.030 0.000 0.982 208 Y HN -0.055 nan 8.280 nan 0.000 0.515 209 I N -0.444 119.992 120.570 -0.223 0.000 2.252 209 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 209 I C 2.326 178.232 176.117 -0.352 0.000 1.102 209 I CA 1.215 62.330 61.300 -0.309 0.000 1.385 209 I CB -0.498 37.403 38.000 -0.166 0.000 1.064 209 I HN 0.248 nan 8.210 nan 0.000 0.414 210 L N 0.489 121.427 121.223 -0.474 0.000 1.989 210 L HA -0.233 4.106 4.340 -0.000 0.000 0.211 210 L C 2.710 179.417 176.870 -0.272 0.000 1.071 210 L CA 1.476 56.078 54.840 -0.398 0.000 0.749 210 L CB -0.635 41.157 42.059 -0.445 0.000 0.890 210 L HN 0.159 nan 8.230 nan 0.000 0.431 211 K N -0.647 119.576 120.400 -0.294 0.000 2.063 211 K HA -0.246 4.073 4.320 -0.000 0.000 0.208 211 K C 1.940 178.276 176.600 -0.441 0.000 1.048 211 K CA 1.563 57.619 56.287 -0.385 0.000 0.928 211 K CB -0.484 31.767 32.500 -0.414 0.000 0.713 211 K HN 0.499 nan 8.250 nan 0.000 0.442 212 W N 2.661 123.622 121.300 -0.564 0.000 2.335 212 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 212 W C 1.568 177.943 176.519 -0.241 0.000 1.213 212 W CA 1.453 58.526 57.345 -0.452 0.000 1.274 212 W CB -0.330 28.784 29.460 -0.577 0.000 1.148 212 W HN 0.207 nan 8.180 nan 0.000 0.498 213 N N 0.349 118.972 118.700 -0.128 0.000 2.142 213 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 213 N C 1.694 177.167 175.510 -0.062 0.000 1.023 213 N CA 1.681 54.646 53.050 -0.142 0.000 0.852 213 N CB -0.654 37.715 38.487 -0.195 0.000 0.998 213 N HN 0.367 nan 8.380 nan 0.000 0.424 214 E N 0.229 120.389 120.200 -0.066 0.000 2.118 214 E HA -0.177 4.172 4.350 -0.000 0.000 0.195 214 E C 1.294 177.982 176.600 0.146 0.000 0.992 214 E CA 1.127 57.548 56.400 0.035 0.000 0.804 214 E CB -0.010 29.722 29.700 0.053 0.000 0.741 214 E HN 0.534 nan 8.360 nan 0.000 0.458 215 Y N -0.825 119.355 120.300 -0.200 0.000 2.448 215 Y HA 0.088 4.638 4.550 -0.000 0.000 0.289 215 Y C 1.965 177.710 175.900 -0.259 0.000 1.114 215 Y CA 0.008 57.968 58.100 -0.233 0.000 1.235 215 Y CB 0.439 38.717 38.460 -0.302 0.000 1.045 215 Y HN 0.089 nan 8.280 nan 0.000 0.554 216 N N -0.047 118.578 118.700 -0.126 0.000 2.332 216 N HA 0.133 4.872 4.740 -0.000 0.000 0.190 216 N C 0.419 175.915 175.510 -0.024 0.000 1.117 216 N CA 0.184 53.145 53.050 -0.150 0.000 0.883 216 N CB 0.423 38.718 38.487 -0.321 0.000 1.089 216 N HN -0.027 nan 8.380 nan 0.000 0.480 217 A N 2.469 125.338 122.820 0.082 0.000 2.511 217 A HA 0.218 4.538 4.320 -0.000 0.000 0.242 217 A C -1.269 176.298 177.584 -0.028 0.000 1.069 217 A CA -0.806 51.278 52.037 0.079 0.000 0.763 217 A CB 0.265 19.335 19.000 0.117 0.000 1.001 217 A HN -0.055 nan 8.150 nan 0.000 0.498 218 P HA -0.206 nan 4.420 nan 0.000 0.217 218 P C 1.046 178.314 177.300 -0.054 0.000 1.158 218 P CA 1.380 64.431 63.100 -0.082 0.000 0.887 218 P CB 0.004 31.640 31.700 -0.106 0.000 0.792 219 L N -1.976 119.226 121.223 -0.035 0.000 2.599 219 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 219 L C 0.492 177.350 176.870 -0.020 0.000 1.141 219 L CA 0.122 54.948 54.840 -0.023 0.000 0.877 219 L CB -0.480 41.574 42.059 -0.009 0.000 1.009 219 L HN -0.008 nan 8.230 nan 0.000 0.447 220 R N 1.559 122.045 120.500 -0.022 0.000 3.416 220 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 220 R C -0.156 176.143 176.300 -0.002 0.000 1.053 220 R CA 0.744 56.831 56.100 -0.021 0.000 0.705 220 R CB -1.953 28.318 30.300 -0.049 0.000 1.124 220 R HN 0.652 nan 8.270 nan 0.000 0.444 221 R N -2.538 117.966 120.500 0.008 0.000 2.716 221 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 221 R C -0.742 175.565 176.300 0.013 0.000 1.028 221 R CA -0.564 55.544 56.100 0.013 0.000 0.883 221 R CB 1.030 31.338 30.300 0.012 0.000 1.250 221 R HN 0.022 nan 8.270 nan 0.000 0.465 222 T N -1.027 113.533 114.554 0.008 0.000 2.882 222 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 222 T C 0.891 175.611 174.700 0.033 0.000 0.992 222 T CA -0.546 61.559 62.100 0.009 0.000 1.076 222 T CB 1.339 70.198 68.868 -0.015 0.000 0.961 222 T HN 0.624 nan 8.240 nan 0.000 0.490 223 V N 1.391 121.335 119.914 0.050 0.000 3.096 223 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 223 V C 0.575 176.712 176.094 0.071 0.000 1.088 223 V CA -0.293 62.045 62.300 0.063 0.000 1.129 223 V CB 0.241 32.111 31.823 0.078 0.000 1.014 223 V HN 1.271 nan 8.190 nan 0.000 0.486 224 T N 0.476 115.073 114.554 0.071 0.000 2.938 224 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 224 T C 0.988 175.741 174.700 0.088 0.000 1.028 224 T CA -0.137 62.011 62.100 0.079 0.000 1.005 224 T CB 1.488 70.398 68.868 0.069 0.000 1.157 224 T HN 1.095 nan 8.240 nan 0.000 0.550 225 I N -1.619 119.011 120.570 0.099 0.000 2.614 225 I HA 0.109 4.279 4.170 -0.000 0.000 0.258 225 I C 1.766 177.933 176.117 0.084 0.000 1.189 225 I CA 1.399 62.763 61.300 0.105 0.000 1.462 225 I CB -0.508 37.576 38.000 0.140 0.000 1.092 225 I HN 0.689 nan 8.210 nan 0.000 0.442 226 D N 1.171 121.616 120.400 0.074 0.000 2.183 226 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 226 D C 2.102 178.432 176.300 0.051 0.000 0.969 226 D CA 1.163 55.194 54.000 0.051 0.000 0.842 226 D CB 0.123 40.952 40.800 0.047 0.000 0.957 226 D HN 0.490 nan 8.370 nan 0.000 0.484 227 E N -0.459 119.777 120.200 0.060 0.000 2.028 227 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 227 E C 2.282 178.929 176.600 0.079 0.000 0.988 227 E CA 0.871 57.307 56.400 0.061 0.000 0.799 227 E CB 0.109 29.845 29.700 0.059 0.000 0.755 227 E HN 0.145 nan 8.360 nan 0.000 0.447 228 V N 1.090 121.058 119.914 0.091 0.000 2.407 228 V HA -0.196 3.923 4.120 -0.000 0.000 0.248 228 V C 2.355 178.517 176.094 0.114 0.000 1.055 228 V CA 1.894 64.263 62.300 0.114 0.000 1.049 228 V CB -1.070 30.823 31.823 0.116 0.000 0.662 228 V HN 0.413 nan 8.190 nan 0.000 0.455 229 G N -0.101 108.748 108.800 0.081 0.000 2.440 229 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 229 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 229 G C 1.232 176.167 174.900 0.059 0.000 1.154 229 G CA 1.113 46.247 45.100 0.056 0.000 0.767 229 G HN 0.507 nan 8.290 nan 0.000 0.552 230 D N -0.007 120.430 120.400 0.060 0.000 2.178 230 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 230 D C 2.728 179.091 176.300 0.105 0.000 0.974 230 D CA 0.397 54.431 54.000 0.058 0.000 0.841 230 D CB -0.169 40.654 40.800 0.038 0.000 0.953 230 D HN 0.225 nan 8.370 nan 0.000 0.478 231 V N 0.866 120.870 119.914 0.150 0.000 2.358 231 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 231 V C 2.547 178.841 176.094 0.334 0.000 1.047 231 V CA 1.885 64.339 62.300 0.256 0.000 1.035 231 V CB -0.901 31.104 31.823 0.304 0.000 0.658 231 V HN 0.221 nan 8.190 nan 0.000 0.452 232 G N 0.155 109.104 108.800 0.249 0.000 2.440 232 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 232 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 232 G C 1.582 176.551 174.900 0.116 0.000 1.154 232 G CA 1.221 46.447 45.100 0.210 0.000 0.767 232 G HN 0.437 nan 8.290 nan 0.000 0.552 233 L N -0.155 121.104 121.223 0.060 0.000 2.042 233 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 233 L C 2.515 179.379 176.870 -0.011 0.000 1.076 233 L CA 1.966 56.794 54.840 -0.019 0.000 0.749 233 L CB -0.985 41.066 42.059 -0.013 0.000 0.893 233 L HN 0.387 nan 8.230 nan 0.000 0.432 234 Y N -0.661 119.586 120.300 -0.087 0.000 2.165 234 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 234 Y C 2.070 177.836 175.900 -0.224 0.000 1.155 234 Y CA 1.848 59.836 58.100 -0.187 0.000 1.164 234 Y CB -0.760 37.537 38.460 -0.272 0.000 0.978 234 Y HN 0.205 nan 8.280 nan 0.000 0.513 235 F N -0.146 119.599 119.950 -0.342 0.000 2.325 235 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 235 F C 2.027 177.649 175.800 -0.296 0.000 1.090 235 F CA 1.064 58.809 58.000 -0.426 0.000 1.392 235 F CB -0.361 38.519 39.000 -0.200 0.000 1.053 235 F HN 0.061 nan 8.300 nan 0.000 0.521 236 L N -1.021 120.140 121.223 -0.103 0.000 2.270 236 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 236 L C 1.537 178.272 176.870 -0.225 0.000 1.104 236 L CA 0.257 54.955 54.840 -0.237 0.000 0.804 236 L CB -0.761 40.979 42.059 -0.532 0.000 0.937 236 L HN 0.067 nan 8.230 nan 0.000 0.450 237 S N -1.092 114.488 115.700 -0.199 0.000 2.661 237 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 237 S C 0.557 175.079 174.600 -0.130 0.000 1.225 237 S CA -0.579 57.535 58.200 -0.144 0.000 0.986 237 S CB 0.915 64.058 63.200 -0.095 0.000 1.008 237 S HN 0.060 nan 8.310 nan 0.000 0.565 238 D N 0.199 120.550 120.400 -0.081 0.000 2.349 238 D HA 0.147 4.787 4.640 -0.000 0.000 0.224 238 D C 1.548 177.815 176.300 -0.056 0.000 1.029 238 D CA 0.299 54.262 54.000 -0.062 0.000 0.879 238 D CB -0.367 40.411 40.800 -0.035 0.000 0.906 238 D HN 0.445 nan 8.370 nan 0.000 0.528 239 L N 0.542 121.737 121.223 -0.046 0.000 2.141 239 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 239 L C 1.791 178.666 176.870 0.009 0.000 1.094 239 L CA 1.098 55.957 54.840 0.031 0.000 0.763 239 L CB -0.377 41.777 42.059 0.158 0.000 0.908 239 L HN 0.038 nan 8.230 nan 0.000 0.437 240 S N -0.500 115.040 115.700 -0.265 0.000 2.622 240 S HA 0.052 4.522 4.470 -0.000 0.000 0.236 240 S C 1.608 176.091 174.600 -0.195 0.000 0.956 240 S CA -0.663 57.262 58.200 -0.459 0.000 0.971 240 S CB -0.223 62.280 63.200 -1.161 0.000 0.782 240 S HN 0.464 nan 8.310 nan 0.000 0.468 241 R N 1.511 121.951 120.500 -0.101 0.000 2.235 241 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 241 R C 1.520 177.802 176.300 -0.030 0.000 1.059 241 R CA 1.429 57.495 56.100 -0.056 0.000 0.997 241 R CB -0.815 29.463 30.300 -0.037 0.000 0.884 241 R HN 0.523 nan 8.270 nan 0.000 0.462 242 S N -0.114 115.572 115.700 -0.024 0.000 2.593 242 S HA 0.159 4.628 4.470 -0.000 0.000 0.217 242 S C 0.540 175.141 174.600 0.002 0.000 0.966 242 S CA -0.508 57.688 58.200 -0.007 0.000 0.914 242 S CB 0.459 63.660 63.200 0.001 0.000 0.776 242 S HN 0.057 nan 8.310 nan 0.000 0.523 243 V N 1.796 121.709 119.914 -0.003 0.000 2.347 243 V HA 0.663 4.783 4.120 -0.000 0.000 0.280 243 V C -0.071 176.057 176.094 0.056 0.000 1.021 243 V CA -0.199 62.123 62.300 0.036 0.000 0.847 243 V CB 1.044 32.895 31.823 0.047 0.000 0.990 243 V HN 0.420 nan 8.190 nan 0.000 0.444 244 T N 2.840 117.419 114.554 0.043 0.000 2.894 244 T HA 0.609 4.958 4.350 -0.000 0.000 0.309 244 T C 0.533 175.237 174.700 0.006 0.000 1.208 244 T CA 0.574 62.687 62.100 0.021 0.000 1.016 244 T CB 1.492 70.362 68.868 0.003 0.000 1.192 244 T HN 1.531 nan 8.240 nan 0.000 0.491 245 G N 2.334 111.123 108.800 -0.019 0.000 2.176 245 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 245 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 245 G C -0.181 174.708 174.900 -0.020 0.000 1.024 245 G CA 0.703 45.785 45.100 -0.031 0.000 0.755 245 G HN 0.814 nan 8.290 nan 0.000 0.507 246 E N -0.497 119.695 120.200 -0.014 0.000 2.204 246 E HA 0.625 4.975 4.350 -0.000 0.000 0.276 246 E C -0.043 176.537 176.600 -0.034 0.000 0.974 246 E CA -0.652 55.762 56.400 0.023 0.000 0.815 246 E CB 1.654 31.433 29.700 0.131 0.000 1.119 246 E HN 0.265 nan 8.360 nan 0.000 0.393 247 V N 4.638 124.541 119.914 -0.017 0.000 2.357 247 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 247 V C -0.863 175.174 176.094 -0.095 0.000 1.018 247 V CA -0.693 61.556 62.300 -0.084 0.000 0.841 247 V CB 0.934 32.692 31.823 -0.108 0.000 0.991 247 V HN 0.667 nan 8.190 nan 0.000 0.437 248 H N 3.251 122.214 119.070 -0.179 0.000 2.589 248 H HA 0.520 5.076 4.556 -0.000 0.000 0.335 248 H C -0.476 174.784 175.328 -0.114 0.000 1.019 248 H CA -0.719 55.301 56.048 -0.047 0.000 1.213 248 H CB 0.782 30.762 29.762 0.364 0.000 1.472 248 H HN 0.753 nan 8.280 nan 0.000 0.508 249 H N 3.464 122.315 119.070 -0.366 0.000 2.864 249 H HA 0.462 5.018 4.556 -0.000 0.000 0.281 249 H C -0.267 174.886 175.328 -0.291 0.000 1.093 249 H CA 0.165 56.032 56.048 -0.302 0.000 1.453 249 H CB 0.841 30.297 29.762 -0.511 0.000 1.462 249 H HN 0.674 nan 8.280 nan 0.000 0.480 250 A N 3.878 126.695 122.820 -0.006 0.000 2.801 250 A HA 0.194 4.514 4.320 -0.000 0.000 0.344 250 A C -0.063 177.585 177.584 0.106 0.000 1.322 250 A CA -0.635 51.428 52.037 0.043 0.000 0.913 250 A CB -0.184 18.871 19.000 0.091 0.000 1.140 250 A HN 0.851 nan 8.150 nan 0.000 0.487 251 D N -0.487 119.986 120.400 0.122 0.000 2.740 251 D HA 0.073 4.713 4.640 -0.000 0.000 0.305 251 D C 0.174 176.541 176.300 0.112 0.000 1.583 251 D CA 0.392 54.475 54.000 0.139 0.000 0.790 251 D CB -0.828 40.084 40.800 0.187 0.000 1.187 251 D HN 0.184 nan 8.370 nan 0.000 0.447 252 S N -0.341 115.406 115.700 0.079 0.000 3.358 252 S HA -0.096 4.374 4.470 -0.000 0.000 0.309 252 S C 1.456 176.066 174.600 0.016 0.000 1.247 252 S CA 1.518 59.745 58.200 0.045 0.000 0.961 252 S CB -1.653 61.572 63.200 0.042 0.000 1.074 252 S HN 1.529 nan 8.310 nan 0.000 0.625 253 G N -0.884 107.928 108.800 0.019 0.000 2.143 253 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.249 253 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.249 253 G C 0.318 175.021 174.900 -0.329 0.000 0.981 253 G CA 0.835 45.840 45.100 -0.158 0.000 0.665 253 G HN 0.834 nan 8.290 nan 0.000 0.528 254 Y N 1.852 122.008 120.300 -0.240 0.000 2.207 254 Y HA -0.247 4.303 4.550 -0.000 0.000 0.287 254 Y C 2.754 178.365 175.900 -0.483 0.000 1.156 254 Y CA 2.546 60.481 58.100 -0.275 0.000 1.182 254 Y CB -0.159 38.202 38.460 -0.165 0.000 0.979 254 Y HN 0.713 nan 8.280 nan 0.000 0.521 255 H N -0.964 117.724 119.070 -0.636 0.000 2.518 255 H HA -0.085 4.471 4.556 -0.000 0.000 0.292 255 H C 1.946 176.899 175.328 -0.625 0.000 1.068 255 H CA 1.630 57.050 56.048 -1.046 0.000 1.275 255 H CB -1.288 27.748 29.762 -1.210 0.000 1.375 255 H HN 0.421 nan 8.280 nan 0.000 0.563 256 V N -0.792 118.574 119.914 -0.913 0.000 3.306 256 V HA 0.098 4.217 4.120 -0.000 0.000 0.264 256 V C 1.131 177.004 176.094 -0.368 0.000 1.149 256 V CA -0.049 61.945 62.300 -0.509 0.000 1.143 256 V CB -0.454 31.088 31.823 -0.468 0.000 0.767 256 V HN 0.038 nan 8.190 nan 0.000 0.476 257 I N 2.906 123.176 120.570 -0.500 0.000 2.421 257 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 257 I C 1.600 177.571 176.117 -0.244 0.000 1.089 257 I CA 0.754 61.818 61.300 -0.393 0.000 1.354 257 I CB 0.209 37.870 38.000 -0.564 0.000 1.413 257 I HN 0.277 nan 8.210 nan 0.000 0.513 258 G N 6.474 115.204 108.800 -0.117 0.000 2.880 258 G HA2 0.157 4.117 3.960 -0.000 0.000 0.209 258 G HA3 0.157 4.117 3.960 -0.000 0.000 0.209 258 G C 0.444 175.355 174.900 0.019 0.000 1.157 258 G CA 0.095 45.176 45.100 -0.031 0.000 0.779 258 G HN 0.550 nan 8.290 nan 0.000 0.539 259 M N 0.000 119.616 119.600 0.026 0.000 2.572 259 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 259 M CA 0.000 55.359 55.300 0.099 0.000 0.988 259 M CB 0.000 32.641 32.600 0.068 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411