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_E 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 KTXXXXXXGD 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 0.000 174.887 174.900 -0.021 0.000 0.946 6 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 7 L N 0.771 121.978 121.223 -0.027 0.000 2.201 7 L HA 0.097 4.436 4.340 -0.000 0.000 0.212 7 L C 1.626 178.467 176.870 -0.049 0.000 1.105 7 L CA 1.059 55.877 54.840 -0.036 0.000 0.775 7 L CB -0.038 41.997 42.059 -0.039 0.000 0.913 7 L HN 0.448 nan 8.230 nan 0.000 0.440 8 L N -0.686 120.510 121.223 -0.045 0.000 3.062 8 L HA 0.200 4.540 4.340 -0.000 0.000 0.255 8 L C 0.207 177.072 176.870 -0.007 0.000 1.274 8 L CA -0.462 54.356 54.840 -0.036 0.000 1.047 8 L CB 0.156 42.180 42.059 -0.058 0.000 1.402 8 L HN 0.071 nan 8.230 nan 0.000 0.550 9 Q N 1.378 121.168 119.800 -0.017 0.000 2.274 9 Q HA 0.288 4.628 4.340 -0.000 0.000 0.280 9 Q C 1.217 177.202 176.000 -0.025 0.000 1.047 9 Q CA 1.281 57.073 55.803 -0.019 0.000 0.907 9 Q CB 0.668 29.394 28.738 -0.020 0.000 1.171 9 Q HN 0.448 nan 8.270 nan 0.000 0.381 10 G N 3.218 111.995 108.800 -0.039 0.000 2.143 10 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 10 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 10 G C -0.255 174.599 174.900 -0.077 0.000 0.981 10 G CA 0.323 45.385 45.100 -0.063 0.000 0.665 10 G HN 0.517 nan 8.290 nan 0.000 0.528 11 K N -0.354 120.020 120.400 -0.043 0.000 2.203 11 K HA 0.705 5.025 4.320 -0.000 0.000 0.251 11 K C 0.195 176.737 176.600 -0.097 0.000 0.944 11 K CA -0.801 55.483 56.287 -0.005 0.000 0.829 11 K CB 1.395 33.987 32.500 0.153 0.000 1.125 11 K HN 0.175 nan 8.250 nan 0.000 0.430 12 R N 0.277 120.606 120.500 -0.284 0.000 2.534 12 R HA 0.522 4.862 4.340 -0.000 0.000 0.301 12 R C -0.650 175.182 176.300 -0.779 0.000 0.961 12 R CA -0.698 54.978 56.100 -0.707 0.000 0.871 12 R CB 2.107 31.612 30.300 -1.326 0.000 1.170 12 R HN 0.781 nan 8.270 nan 0.000 0.446 13 G N 1.731 109.968 108.800 -0.938 0.000 2.659 13 G HA2 0.519 4.479 3.960 -0.000 0.000 0.296 13 G HA3 0.519 4.479 3.960 -0.000 0.000 0.296 13 G C -2.038 172.659 174.900 -0.340 0.000 1.369 13 G CA -0.565 43.675 45.100 -1.434 0.000 0.937 13 G HN 0.350 nan 8.290 nan 0.000 0.485 14 L N 1.780 122.908 121.223 -0.158 0.000 2.296 14 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 14 L C -0.665 176.291 176.870 0.144 0.000 1.023 14 L CA -0.986 53.891 54.840 0.061 0.000 0.812 14 L CB 1.196 43.253 42.059 -0.003 0.000 1.223 14 L HN 0.339 nan 8.230 nan 0.000 0.421 15 I N 6.938 127.654 120.570 0.244 0.000 2.355 15 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 15 I C -0.683 175.495 176.117 0.102 0.000 0.999 15 I CA -0.431 60.992 61.300 0.206 0.000 1.163 15 I CB 1.321 39.458 38.000 0.228 0.000 1.316 15 I HN 0.535 nan 8.210 nan 0.000 0.454 16 L N 5.605 126.859 121.223 0.052 0.000 2.272 16 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 16 L C 0.926 177.754 176.870 -0.070 0.000 1.032 16 L CA -0.183 54.649 54.840 -0.012 0.000 0.810 16 L CB 1.386 43.447 42.059 0.004 0.000 1.205 16 L HN 0.921 nan 8.230 nan 0.000 0.422 17 G N 2.258 111.006 108.800 -0.086 0.000 2.198 17 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.156 17 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.156 17 G C -0.177 174.670 174.900 -0.088 0.000 1.012 17 G CA -0.659 44.387 45.100 -0.089 0.000 0.692 17 G HN 0.338 nan 8.290 nan 0.000 0.492 18 V N 1.855 121.679 119.914 -0.149 0.000 2.370 18 V HA 0.536 4.656 4.120 -0.000 0.000 0.257 18 V C 1.298 177.334 176.094 -0.098 0.000 1.064 18 V CA 1.025 63.218 62.300 -0.178 0.000 0.975 18 V CB 0.689 32.207 31.823 -0.508 0.000 1.067 18 V HN 0.772 nan 8.190 nan 0.000 0.485 19 A N 5.032 127.813 122.820 -0.064 0.000 2.288 19 A HA 0.386 4.706 4.320 -0.000 0.000 0.216 19 A C 0.667 178.196 177.584 -0.091 0.000 1.199 19 A CA 0.506 52.513 52.037 -0.049 0.000 0.891 19 A CB -0.041 18.942 19.000 -0.028 0.000 0.923 19 A HN 0.897 nan 8.150 nan 0.000 0.500 20 N N -1.851 116.765 118.700 -0.140 0.000 3.261 20 N HA 0.151 4.891 4.740 -0.000 0.000 0.248 20 N C -0.820 174.434 175.510 -0.426 0.000 1.498 20 N CA -0.179 52.730 53.050 -0.235 0.000 0.884 20 N CB 0.106 38.498 38.487 -0.159 0.000 1.428 20 N HN -0.084 nan 8.380 nan 0.000 0.517 21 N N -0.725 117.597 118.700 -0.629 0.000 2.279 21 N HA 0.177 4.917 4.740 -0.000 0.000 0.226 21 N C -0.339 174.898 175.510 -0.455 0.000 1.126 21 N CA -0.228 52.111 53.050 -1.185 0.000 0.846 21 N CB 0.018 37.722 38.487 -1.305 0.000 1.050 21 N HN 0.602 nan 8.380 nan 0.000 0.502 22 R N -0.408 119.993 120.500 -0.165 0.000 2.543 22 R HA 0.176 4.516 4.340 -0.000 0.000 0.323 22 R C -0.105 176.237 176.300 0.071 0.000 1.002 22 R CA -0.137 55.962 56.100 -0.001 0.000 1.106 22 R CB 0.582 30.866 30.300 -0.027 0.000 1.280 22 R HN 0.304 nan 8.270 nan 0.000 0.549 23 S N -1.122 114.646 115.700 0.114 0.000 2.681 23 S HA 0.359 4.829 4.470 -0.000 0.000 0.299 23 S C 1.191 175.888 174.600 0.161 0.000 1.113 23 S CA -0.827 57.438 58.200 0.109 0.000 1.013 23 S CB 1.443 64.683 63.200 0.067 0.000 1.076 23 S HN 0.018 nan 8.310 nan 0.000 0.534 24 I N 1.265 121.899 120.570 0.107 0.000 2.226 24 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 24 I C 2.925 179.100 176.117 0.096 0.000 1.100 24 I CA 1.600 62.961 61.300 0.101 0.000 1.374 24 I CB -0.870 37.180 38.000 0.084 0.000 1.057 24 I HN 0.890 nan 8.210 nan 0.000 0.413 25 A N 0.997 123.865 122.820 0.080 0.000 1.892 25 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 25 A C 2.285 179.916 177.584 0.078 0.000 1.188 25 A CA 1.878 53.948 52.037 0.055 0.000 0.631 25 A CB -1.337 17.667 19.000 0.006 0.000 0.822 25 A HN 0.754 nan 8.150 nan 0.000 0.447 26 W N 0.615 121.878 121.300 -0.062 0.000 2.333 26 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 26 W C 2.126 178.661 176.519 0.026 0.000 1.215 26 W CA 1.892 59.214 57.345 -0.039 0.000 1.278 26 W CB -0.732 28.711 29.460 -0.029 0.000 1.154 26 W HN 0.371 nan 8.180 nan 0.000 0.486 27 G N 1.306 110.125 108.800 0.032 0.000 2.513 27 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 27 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 27 G C 1.554 176.398 174.900 -0.093 0.000 1.160 27 G CA 1.663 46.732 45.100 -0.053 0.000 0.767 27 G HN 0.356 nan 8.290 nan 0.000 0.571 28 I N 1.226 121.781 120.570 -0.025 0.000 2.202 28 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 28 I C 3.327 179.430 176.117 -0.024 0.000 1.091 28 I CA 0.882 62.183 61.300 0.001 0.000 1.368 28 I CB -0.307 37.726 38.000 0.055 0.000 1.058 28 I HN 0.254 nan 8.210 nan 0.000 0.410 29 A N 0.877 123.671 122.820 -0.044 0.000 1.883 29 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 29 A C 2.380 179.872 177.584 -0.154 0.000 1.186 29 A CA 2.226 54.261 52.037 -0.003 0.000 0.624 29 A CB -0.613 18.405 19.000 0.030 0.000 0.822 29 A HN 0.350 nan 8.150 nan 0.000 0.444 30 K N -0.535 119.598 120.400 -0.444 0.000 2.026 30 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 30 K C 2.214 178.700 176.600 -0.190 0.000 1.048 30 K CA 1.244 57.269 56.287 -0.437 0.000 0.929 30 K CB -0.377 31.743 32.500 -0.634 0.000 0.713 30 K HN 0.366 nan 8.250 nan 0.000 0.439 31 A N 1.067 123.802 122.820 -0.141 0.000 1.892 31 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 31 A C 2.345 179.898 177.584 -0.051 0.000 1.188 31 A CA 2.272 54.267 52.037 -0.070 0.000 0.631 31 A CB -1.020 17.955 19.000 -0.041 0.000 0.822 31 A HN 0.511 nan 8.150 nan 0.000 0.447 32 A N -0.789 122.007 122.820 -0.039 0.000 1.930 32 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 32 A C 2.173 179.771 177.584 0.023 0.000 1.175 32 A CA 2.027 54.052 52.037 -0.020 0.000 0.627 32 A CB -0.410 18.602 19.000 0.020 0.000 0.815 32 A HN 0.447 nan 8.150 nan 0.000 0.443 33 R N 0.556 121.071 120.500 0.025 0.000 2.081 33 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 33 R C 1.804 178.103 176.300 -0.002 0.000 1.131 33 R CA 2.084 58.197 56.100 0.021 0.000 0.960 33 R CB -0.717 29.587 30.300 0.006 0.000 0.856 33 R HN 0.676 nan 8.270 nan 0.000 0.436 34 E N -0.582 119.605 120.200 -0.022 0.000 2.160 34 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 34 E C 1.318 177.910 176.600 -0.014 0.000 0.991 34 E CA 1.204 57.594 56.400 -0.018 0.000 0.810 34 E CB -0.120 29.565 29.700 -0.025 0.000 0.742 34 E HN 0.460 nan 8.360 nan 0.000 0.466 35 A N -0.059 122.750 122.820 -0.018 0.000 2.259 35 A HA 0.275 4.595 4.320 -0.000 0.000 0.208 35 A C 1.561 179.137 177.584 -0.014 0.000 1.201 35 A CA 0.777 52.801 52.037 -0.021 0.000 0.824 35 A CB -0.180 18.797 19.000 -0.038 0.000 0.838 35 A HN 0.331 nan 8.150 nan 0.000 0.485 36 G N -2.178 106.620 108.800 -0.003 0.000 2.159 36 G HA2 0.115 4.075 3.960 -0.000 0.000 0.227 36 G HA3 0.115 4.075 3.960 -0.000 0.000 0.227 36 G C 0.453 175.358 174.900 0.010 0.000 0.986 36 G CA 0.165 45.264 45.100 -0.001 0.000 0.651 36 G HN 1.529 nan 8.290 nan 0.000 0.523 37 A N -0.117 122.728 122.820 0.042 0.000 2.366 37 A HA 0.630 4.950 4.320 -0.000 0.000 0.249 37 A C 0.369 177.980 177.584 0.045 0.000 1.084 37 A CA 0.257 52.352 52.037 0.096 0.000 0.794 37 A CB 0.362 19.527 19.000 0.275 0.000 1.034 37 A HN 0.455 nan 8.150 nan 0.000 0.491 38 E N 0.440 120.620 120.200 -0.033 0.000 2.175 38 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 38 E C -1.034 175.554 176.600 -0.021 0.000 0.969 38 E CA -0.201 56.160 56.400 -0.064 0.000 0.796 38 E CB 1.290 30.874 29.700 -0.194 0.000 1.104 38 E HN 0.537 nan 8.360 nan 0.000 0.395 39 L N 1.567 122.850 121.223 0.100 0.000 2.322 39 L HA 0.774 5.114 4.340 -0.000 0.000 0.269 39 L C -0.290 176.732 176.870 0.253 0.000 1.012 39 L CA -1.006 53.926 54.840 0.152 0.000 0.815 39 L CB 1.701 43.806 42.059 0.078 0.000 1.295 39 L HN 0.513 nan 8.230 nan 0.000 0.438 40 A N 1.537 124.527 122.820 0.283 0.000 2.371 40 A HA 0.853 5.173 4.320 -0.000 0.000 0.311 40 A C -1.399 176.308 177.584 0.205 0.000 1.068 40 A CA -0.327 51.788 52.037 0.130 0.000 0.744 40 A CB 1.012 20.038 19.000 0.042 0.000 1.239 40 A HN 0.393 nan 8.150 nan 0.000 0.435 41 F N 1.051 121.005 119.950 0.006 0.000 2.495 41 F HA 0.598 5.124 4.527 -0.000 0.000 0.327 41 F C 1.039 176.804 175.800 -0.058 0.000 1.103 41 F CA -0.975 57.029 58.000 0.006 0.000 0.949 41 F CB 1.973 41.014 39.000 0.068 0.000 1.142 41 F HN 0.653 nan 8.300 nan 0.000 0.457 42 T N -0.560 114.072 114.554 0.131 0.000 2.881 42 T HA 0.606 4.956 4.350 -0.000 0.000 0.278 42 T C -0.901 173.870 174.700 0.119 0.000 0.982 42 T CA -0.571 61.531 62.100 0.002 0.000 0.989 42 T CB 1.149 69.939 68.868 -0.130 0.000 1.058 42 T HN 0.462 nan 8.240 nan 0.000 0.529 43 Y N -0.998 119.279 120.300 -0.038 0.000 2.328 43 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 43 Y C -0.329 175.517 175.900 -0.089 0.000 0.960 43 Y CA -1.460 56.628 58.100 -0.020 0.000 1.134 43 Y CB 1.121 39.603 38.460 0.037 0.000 1.166 43 Y HN 0.435 nan 8.280 nan 0.000 0.464 44 Q N 2.730 122.502 119.800 -0.047 0.000 2.256 44 Q HA 0.594 4.934 4.340 -0.000 0.000 0.257 44 Q C 0.810 176.768 176.000 -0.069 0.000 0.936 44 Q CA 0.846 56.541 55.803 -0.181 0.000 0.903 44 Q CB 1.779 30.446 28.738 -0.118 0.000 1.263 44 Q HN 1.094 nan 8.270 nan 0.000 0.440 45 G N 2.971 111.701 108.800 -0.116 0.000 2.677 45 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.321 45 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.321 45 G C 0.381 175.403 174.900 0.203 0.000 1.181 45 G CA 0.541 45.672 45.100 0.052 0.000 0.965 45 G HN 0.689 nan 8.290 nan 0.000 0.548 46 D N 2.051 122.507 120.400 0.094 0.000 2.367 46 D HA 0.459 5.099 4.640 -0.000 0.000 0.207 46 D C 1.568 177.929 176.300 0.102 0.000 1.034 46 D CA 0.859 54.907 54.000 0.079 0.000 0.861 46 D CB -0.172 40.643 40.800 0.024 0.000 0.943 46 D HN 0.851 nan 8.370 nan 0.000 0.515 47 A N 1.054 123.949 122.820 0.126 0.000 2.540 47 A HA 0.220 4.540 4.320 -0.000 0.000 0.239 47 A C 0.316 178.009 177.584 0.183 0.000 1.061 47 A CA 0.172 52.283 52.037 0.122 0.000 0.758 47 A CB 0.026 19.100 19.000 0.123 0.000 0.991 47 A HN 0.183 nan 8.150 nan 0.000 0.502 48 L N 2.238 123.492 121.223 0.052 0.000 2.343 48 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 48 L C 1.647 178.363 176.870 -0.257 0.000 1.056 48 L CA -0.580 54.238 54.840 -0.036 0.000 0.804 48 L CB 1.106 43.133 42.059 -0.053 0.000 1.203 48 L HN 1.022 nan 8.230 nan 0.000 0.440 49 K N 1.571 121.626 120.400 -0.575 0.000 2.074 49 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 49 K C 1.728 178.094 176.600 -0.390 0.000 1.048 49 K CA 1.811 57.565 56.287 -0.888 0.000 0.926 49 K CB 0.130 32.174 32.500 -0.759 0.000 0.713 49 K HN 0.451 nan 8.250 nan 0.000 0.444 50 K N -0.136 120.123 120.400 -0.235 0.000 2.063 50 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 50 K C 2.148 178.683 176.600 -0.109 0.000 1.048 50 K CA 1.398 57.603 56.287 -0.137 0.000 0.928 50 K CB 0.022 32.464 32.500 -0.097 0.000 0.713 50 K HN 0.059 nan 8.250 nan 0.000 0.442 51 R N 0.148 120.584 120.500 -0.107 0.000 2.115 51 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 51 R C 2.152 178.413 176.300 -0.064 0.000 1.100 51 R CA 0.828 56.881 56.100 -0.078 0.000 0.980 51 R CB -0.456 29.805 30.300 -0.064 0.000 0.875 51 R HN 0.093 nan 8.270 nan 0.000 0.445 52 V N 0.718 120.594 119.914 -0.063 0.000 2.878 52 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 52 V C 2.057 178.187 176.094 0.060 0.000 1.075 52 V CA 0.914 63.227 62.300 0.021 0.000 1.096 52 V CB -0.259 31.604 31.823 0.066 0.000 0.724 52 V HN 0.249 nan 8.190 nan 0.000 0.467 53 E N 0.362 120.547 120.200 -0.026 0.000 2.070 53 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 53 E C -0.364 176.258 176.600 0.036 0.000 1.004 53 E CA 1.982 58.376 56.400 -0.010 0.000 0.805 53 E CB -0.806 28.859 29.700 -0.058 0.000 0.744 53 E HN 0.544 nan 8.360 nan 0.000 0.451 54 P HA -0.139 nan 4.420 nan 0.000 0.216 54 P C 1.274 178.635 177.300 0.101 0.000 1.153 54 P CA 1.072 64.196 63.100 0.040 0.000 0.844 54 P CB -0.026 31.673 31.700 -0.002 0.000 0.787 55 L N -0.674 120.616 121.223 0.110 0.000 1.989 55 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 55 L C 2.586 179.771 176.870 0.527 0.000 1.071 55 L CA 1.876 56.865 54.840 0.249 0.000 0.749 55 L CB -1.563 40.572 42.059 0.127 0.000 0.890 55 L HN -0.055 nan 8.230 nan 0.000 0.431 56 A N -0.041 123.038 122.820 0.431 0.000 1.873 56 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 56 A C 2.315 179.955 177.584 0.094 0.000 1.193 56 A CA 2.176 54.317 52.037 0.173 0.000 0.629 56 A CB -0.767 18.265 19.000 0.053 0.000 0.826 56 A HN 0.514 nan 8.150 nan 0.000 0.447 57 E N -0.399 119.863 120.200 0.104 0.000 2.097 57 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 57 E C 2.045 178.709 176.600 0.107 0.000 1.000 57 E CA 1.555 58.002 56.400 0.078 0.000 0.804 57 E CB -0.203 29.535 29.700 0.062 0.000 0.740 57 E HN 0.775 nan 8.360 nan 0.000 0.454 58 E N 0.061 120.365 120.200 0.174 0.000 2.153 58 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 58 E C 1.688 178.399 176.600 0.185 0.000 0.988 58 E CA 0.819 57.343 56.400 0.206 0.000 0.811 58 E CB 0.068 29.962 29.700 0.324 0.000 0.746 58 E HN 0.333 nan 8.360 nan 0.000 0.466 59 L N -0.398 120.936 121.223 0.186 0.000 2.700 59 L HA 0.285 4.625 4.340 -0.000 0.000 0.234 59 L C 1.064 177.948 176.870 0.024 0.000 1.156 59 L CA 0.230 55.126 54.840 0.093 0.000 0.946 59 L CB 0.494 42.619 42.059 0.110 0.000 1.216 59 L HN 0.325 nan 8.230 nan 0.000 0.493 60 G N 1.155 109.972 108.800 0.028 0.000 2.225 60 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 60 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 60 G C 0.385 175.275 174.900 -0.017 0.000 1.024 60 G CA 0.319 45.429 45.100 0.017 0.000 0.784 60 G HN 0.518 nan 8.290 nan 0.000 0.507 61 A N -0.380 122.361 122.820 -0.132 0.000 2.354 61 A HA 0.666 4.986 4.320 -0.000 0.000 0.269 61 A C 0.084 177.607 177.584 -0.101 0.000 1.109 61 A CA -0.484 51.375 52.037 -0.296 0.000 0.800 61 A CB 0.517 18.862 19.000 -1.092 0.000 1.045 61 A HN 1.303 nan 8.150 nan 0.000 0.489 62 F N 3.361 123.215 119.950 -0.159 0.000 2.456 62 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 62 F C 0.084 175.800 175.800 -0.141 0.000 1.095 62 F CA -0.338 57.584 58.000 -0.130 0.000 1.216 62 F CB 0.785 39.693 39.000 -0.155 0.000 1.125 62 F HN 0.246 nan 8.300 nan 0.000 0.549 63 V N 8.261 127.815 119.914 -0.599 0.000 2.353 63 V HA 0.294 4.414 4.120 -0.000 0.000 0.264 63 V C 0.904 176.443 176.094 -0.924 0.000 1.049 63 V CA 0.271 62.279 62.300 -0.487 0.000 0.896 63 V CB 0.223 31.931 31.823 -0.191 0.000 1.025 63 V HN 1.000 nan 8.190 nan 0.000 0.475 64 A N 4.105 126.500 122.820 -0.709 0.000 2.251 64 A HA 0.640 4.960 4.320 -0.000 0.000 0.209 64 A C 1.108 178.490 177.584 -0.337 0.000 1.187 64 A CA 0.606 52.243 52.037 -0.667 0.000 0.823 64 A CB -0.356 18.401 19.000 -0.404 0.000 0.846 64 A HN 1.511 nan 8.150 nan 0.000 0.486 65 G N -1.571 107.103 108.800 -0.209 0.000 2.392 65 G HA2 0.068 4.027 3.960 -0.000 0.000 0.677 65 G HA3 0.068 4.027 3.960 -0.000 0.000 0.677 65 G C -0.555 174.033 174.900 -0.520 0.000 1.334 65 G CA -0.356 44.639 45.100 -0.176 0.000 0.961 65 G HN 0.634 nan 8.290 nan 0.000 0.616 66 H N -0.799 117.700 119.070 -0.952 0.000 2.790 66 H HA 0.477 5.033 4.556 -0.000 0.000 0.358 66 H C -0.416 174.617 175.328 -0.491 0.000 1.103 66 H CA 1.133 56.492 56.048 -1.149 0.000 1.426 66 H CB 1.189 30.480 29.762 -0.784 0.000 1.424 66 H HN 0.840 nan 8.280 nan 0.000 0.599 67 C N 5.268 123.933 119.300 -1.058 0.000 2.608 67 C HA 0.217 4.677 4.460 -0.000 0.000 0.325 67 C C -1.131 173.461 174.990 -0.662 0.000 1.147 67 C CA -0.669 57.982 59.018 -0.612 0.000 1.359 67 C CB 0.974 28.518 27.740 -0.326 0.000 1.912 67 C HN 0.918 nan 8.230 nan 0.000 0.466 68 D N 3.120 123.322 120.400 -0.331 0.000 2.471 68 D HA 0.286 4.926 4.640 -0.000 0.000 0.245 68 D C 0.982 177.244 176.300 -0.064 0.000 1.116 68 D CA -0.417 53.490 54.000 -0.156 0.000 0.853 68 D CB 1.768 42.562 40.800 -0.010 0.000 1.123 68 D HN 0.562 nan 8.370 nan 0.000 0.540 69 V N 2.499 122.388 119.914 -0.041 0.000 2.913 69 V HA 0.025 4.144 4.120 -0.000 0.000 0.260 69 V C 1.775 177.904 176.094 0.059 0.000 1.098 69 V CA 1.572 63.888 62.300 0.026 0.000 1.121 69 V CB -0.884 30.972 31.823 0.055 0.000 0.714 69 V HN 0.495 nan 8.190 nan 0.000 0.487 70 A N -0.169 122.666 122.820 0.025 0.000 2.206 70 A HA 0.026 4.346 4.320 -0.000 0.000 0.211 70 A C 1.151 178.749 177.584 0.024 0.000 1.158 70 A CA 1.020 53.072 52.037 0.024 0.000 0.761 70 A CB -0.356 18.640 19.000 -0.006 0.000 0.801 70 A HN 0.595 nan 8.150 nan 0.000 0.473 71 D N -0.612 119.804 120.400 0.026 0.000 2.453 71 D HA 0.582 5.222 4.640 -0.000 0.000 0.238 71 D C 0.957 177.281 176.300 0.039 0.000 1.088 71 D CA 0.353 54.368 54.000 0.026 0.000 0.854 71 D CB 1.495 42.309 40.800 0.023 0.000 1.076 71 D HN 0.038 nan 8.370 nan 0.000 0.533 72 A N 3.607 126.455 122.820 0.047 0.000 1.933 72 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 72 A C 2.067 179.679 177.584 0.046 0.000 1.175 72 A CA 1.770 53.842 52.037 0.058 0.000 0.628 72 A CB -0.384 18.651 19.000 0.059 0.000 0.814 72 A HN 0.611 nan 8.150 nan 0.000 0.444 73 A N -0.856 121.985 122.820 0.035 0.000 1.978 73 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 73 A C 2.432 180.038 177.584 0.036 0.000 1.170 73 A CA 2.115 54.171 52.037 0.032 0.000 0.636 73 A CB -0.909 18.105 19.000 0.023 0.000 0.810 73 A HN 0.499 nan 8.150 nan 0.000 0.448 74 S N -0.425 115.294 115.700 0.032 0.000 2.359 74 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 74 S C 1.859 176.478 174.600 0.030 0.000 1.035 74 S CA 1.599 59.809 58.200 0.018 0.000 1.018 74 S CB -0.468 62.732 63.200 -0.000 0.000 0.876 74 S HN 0.523 nan 8.310 nan 0.000 0.448 75 I N 1.398 122.008 120.570 0.068 0.000 2.252 75 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 75 I C 2.047 178.306 176.117 0.236 0.000 1.102 75 I CA 1.129 62.525 61.300 0.161 0.000 1.385 75 I CB -0.451 37.633 38.000 0.140 0.000 1.064 75 I HN 0.231 nan 8.210 nan 0.000 0.414 76 D N 1.360 121.839 120.400 0.132 0.000 2.123 76 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 76 D C 2.279 178.651 176.300 0.121 0.000 0.992 76 D CA 1.696 55.768 54.000 0.120 0.000 0.833 76 D CB -0.215 40.623 40.800 0.062 0.000 0.954 76 D HN 0.372 nan 8.370 nan 0.000 0.455 77 A N 0.752 123.615 122.820 0.072 0.000 1.858 77 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 77 A C 2.600 180.190 177.584 0.010 0.000 1.190 77 A CA 1.487 53.545 52.037 0.034 0.000 0.617 77 A CB -0.881 18.124 19.000 0.009 0.000 0.827 77 A HN 0.142 nan 8.150 nan 0.000 0.443 78 V N -1.243 118.659 119.914 -0.019 0.000 2.282 78 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 78 V C 2.346 178.314 176.094 -0.210 0.000 1.057 78 V CA 2.352 64.558 62.300 -0.156 0.000 1.032 78 V CB -0.990 30.681 31.823 -0.253 0.000 0.645 78 V HN 0.573 nan 8.190 nan 0.000 0.447 79 F N 0.067 120.003 119.950 -0.022 0.000 2.293 79 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 79 F C 2.425 178.219 175.800 -0.010 0.000 1.089 79 F CA 1.529 59.522 58.000 -0.011 0.000 1.377 79 F CB -0.305 38.693 39.000 -0.002 0.000 1.051 79 F HN 0.143 nan 8.300 nan 0.000 0.511 80 E N 0.169 120.453 120.200 0.139 0.000 2.077 80 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 80 E C 2.062 178.677 176.600 0.024 0.000 0.989 80 E CA 2.042 58.486 56.400 0.072 0.000 0.800 80 E CB -0.308 29.426 29.700 0.055 0.000 0.746 80 E HN 0.198 nan 8.360 nan 0.000 0.452 81 T N 0.800 115.353 114.554 -0.001 0.000 2.684 81 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 81 T C 1.761 176.420 174.700 -0.068 0.000 1.036 81 T CA 1.479 63.574 62.100 -0.009 0.000 1.148 81 T CB -0.261 68.612 68.868 0.008 0.000 0.863 81 T HN 0.152 nan 8.240 nan 0.000 0.436 82 L N 0.647 121.793 121.223 -0.129 0.000 2.141 82 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 82 L C 2.882 179.685 176.870 -0.111 0.000 1.094 82 L CA 1.064 55.748 54.840 -0.260 0.000 0.763 82 L CB -0.479 41.415 42.059 -0.274 0.000 0.908 82 L HN 0.289 nan 8.230 nan 0.000 0.437 83 E N 1.037 121.236 120.200 -0.002 0.000 2.051 83 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 83 E C 2.090 178.696 176.600 0.010 0.000 0.991 83 E CA 1.318 57.745 56.400 0.047 0.000 0.799 83 E CB 0.120 29.862 29.700 0.070 0.000 0.748 83 E HN 0.386 nan 8.360 nan 0.000 0.449 84 K N 0.427 120.813 120.400 -0.022 0.000 2.074 84 K HA -0.201 4.118 4.320 -0.000 0.000 0.209 84 K C 2.371 178.922 176.600 -0.082 0.000 1.048 84 K CA 1.727 57.990 56.287 -0.039 0.000 0.926 84 K CB -0.094 32.383 32.500 -0.038 0.000 0.713 84 K HN -0.022 nan 8.250 nan 0.000 0.444 85 K N -1.045 119.240 120.400 -0.191 0.000 2.098 85 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 85 K C 1.402 177.967 176.600 -0.058 0.000 1.051 85 K CA 0.968 57.069 56.287 -0.311 0.000 0.957 85 K CB 0.211 32.224 32.500 -0.811 0.000 0.738 85 K HN 0.157 nan 8.250 nan 0.000 0.447 86 W N -0.763 120.469 121.300 -0.114 0.000 2.968 86 W HA 0.357 5.017 4.660 -0.000 0.000 0.253 86 W C 1.180 177.671 176.519 -0.047 0.000 1.150 86 W CA 0.557 57.849 57.345 -0.087 0.000 1.463 86 W CB -0.261 29.148 29.460 -0.085 0.000 0.906 86 W HN 0.405 nan 8.180 nan 0.000 0.650 87 G N 0.938 109.855 108.800 0.195 0.000 2.189 87 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.267 87 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.267 87 G C 0.260 175.237 174.900 0.128 0.000 0.975 87 G CA 1.293 46.467 45.100 0.124 0.000 0.644 87 G HN 0.554 nan 8.290 nan 0.000 0.537 88 K N -1.009 119.500 120.400 0.181 0.000 2.598 88 K HA 0.823 5.143 4.320 -0.000 0.000 0.271 88 K C -1.168 175.539 176.600 0.178 0.000 0.947 88 K CA -0.123 56.246 56.287 0.136 0.000 0.854 88 K CB 1.176 33.716 32.500 0.066 0.000 1.401 88 K HN 0.802 nan 8.250 nan 0.000 0.415 89 L N 1.852 123.165 121.223 0.150 0.000 2.346 89 L HA 0.466 4.806 4.340 -0.000 0.000 0.274 89 L C 0.025 176.928 176.870 0.055 0.000 1.007 89 L CA -0.858 54.056 54.840 0.124 0.000 0.818 89 L CB 2.287 44.456 42.059 0.183 0.000 1.284 89 L HN 1.001 nan 8.230 nan 0.000 0.424 90 D N 2.014 122.411 120.400 -0.006 0.000 2.324 90 D HA 0.108 4.748 4.640 -0.000 0.000 0.212 90 D C -0.314 176.135 176.300 0.248 0.000 0.984 90 D CA 1.004 55.068 54.000 0.105 0.000 0.885 90 D CB 0.800 41.686 40.800 0.143 0.000 0.996 90 D HN 0.292 nan 8.370 nan 0.000 0.505 91 F N -0.662 119.332 119.950 0.073 0.000 2.686 91 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 91 F C -1.738 174.144 175.800 0.138 0.000 1.128 91 F CA -1.450 56.603 58.000 0.089 0.000 0.946 91 F CB 1.792 40.831 39.000 0.065 0.000 1.336 91 F HN -0.304 nan 8.300 nan 0.000 0.457 92 L N 2.592 124.015 121.223 0.334 0.000 2.476 92 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 92 L C -1.850 175.199 176.870 0.298 0.000 0.965 92 L CA -0.804 54.189 54.840 0.256 0.000 0.845 92 L CB 1.978 44.176 42.059 0.232 0.000 1.259 92 L HN 0.695 nan 8.230 nan 0.000 0.403 93 V N 4.236 124.326 119.914 0.293 0.000 2.370 93 V HA 0.316 4.436 4.120 -0.000 0.000 0.283 93 V C -0.285 175.930 176.094 0.202 0.000 1.023 93 V CA -0.494 61.951 62.300 0.241 0.000 0.857 93 V CB 1.147 33.112 31.823 0.238 0.000 0.985 93 V HN 0.666 nan 8.190 nan 0.000 0.443 94 H N 5.420 124.541 119.070 0.086 0.000 2.661 94 H HA 0.590 5.146 4.556 -0.000 0.000 0.290 94 H C -0.235 175.122 175.328 0.048 0.000 1.082 94 H CA -0.350 55.735 56.048 0.062 0.000 1.234 94 H CB 1.441 31.231 29.762 0.047 0.000 1.387 94 H HN 0.679 nan 8.280 nan 0.000 0.476 95 A N 7.980 130.655 122.820 -0.241 0.000 3.201 95 A HA 0.344 4.664 4.320 -0.000 0.000 0.312 95 A C -0.350 177.084 177.584 -0.250 0.000 1.011 95 A CA -0.493 51.443 52.037 -0.169 0.000 0.987 95 A CB -0.400 18.570 19.000 -0.051 0.000 1.060 95 A HN 0.609 nan 8.150 nan 0.000 0.505 96 I N 0.576 120.851 120.570 -0.492 0.000 2.433 96 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 96 I C 0.377 176.419 176.117 -0.124 0.000 1.001 96 I CA -0.535 60.580 61.300 -0.309 0.000 1.119 96 I CB 2.285 40.064 38.000 -0.369 0.000 1.289 96 I HN 0.421 nan 8.210 nan 0.000 0.438 97 G N 5.872 114.663 108.800 -0.016 0.000 2.682 97 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 97 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 97 G C -2.051 172.909 174.900 0.101 0.000 1.396 97 G CA -0.370 44.755 45.100 0.042 0.000 1.104 97 G HN 0.351 nan 8.290 nan 0.000 0.587 98 F N 1.891 121.809 119.950 -0.053 0.000 2.578 98 F HA 0.852 5.379 4.527 -0.000 0.000 0.311 98 F C -0.389 175.367 175.800 -0.073 0.000 1.094 98 F CA -0.651 57.313 58.000 -0.059 0.000 0.923 98 F CB 2.651 41.625 39.000 -0.044 0.000 1.230 98 F HN 0.635 nan 8.300 nan 0.000 0.450 99 S N 3.422 118.525 115.700 -0.996 0.000 2.537 99 S HA 0.251 4.721 4.470 -0.000 0.000 0.270 99 S C -1.807 172.212 174.600 -0.970 0.000 1.142 99 S CA -0.786 56.976 58.200 -0.730 0.000 0.870 99 S CB 1.264 64.234 63.200 -0.383 0.000 1.112 99 S HN 0.824 nan 8.310 nan 0.000 0.466 100 D N 2.605 122.730 120.400 -0.458 0.000 2.520 100 D HA 0.316 4.956 4.640 -0.000 0.000 0.243 100 D C 1.390 177.550 176.300 -0.234 0.000 1.160 100 D CA 0.946 54.801 54.000 -0.242 0.000 0.877 100 D CB 0.907 41.689 40.800 -0.031 0.000 1.150 100 D HN 0.614 nan 8.370 nan 0.000 0.494 101 K N 3.308 123.589 120.400 -0.198 0.000 2.057 101 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 101 K C 1.573 178.126 176.600 -0.078 0.000 1.049 101 K CA 1.986 58.189 56.287 -0.140 0.000 0.931 101 K CB -0.745 31.699 32.500 -0.092 0.000 0.714 101 K HN 0.634 nan 8.250 nan 0.000 0.440 102 D N 0.602 120.974 120.400 -0.046 0.000 2.087 102 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 102 D C 1.872 178.156 176.300 -0.026 0.000 0.993 102 D CA 1.565 55.550 54.000 -0.025 0.000 0.828 102 D CB -0.338 40.456 40.800 -0.010 0.000 0.968 102 D HN 0.694 nan 8.370 nan 0.000 0.448 103 E N 0.211 120.393 120.200 -0.031 0.000 2.265 103 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 103 E C 2.305 178.896 176.600 -0.015 0.000 0.996 103 E CA 0.125 56.512 56.400 -0.022 0.000 0.832 103 E CB -0.087 29.600 29.700 -0.020 0.000 0.756 103 E HN 0.310 nan 8.360 nan 0.000 0.491 104 L N 0.659 121.860 121.223 -0.037 0.000 2.131 104 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 104 L C 2.578 179.456 176.870 0.013 0.000 1.092 104 L CA 1.498 56.327 54.840 -0.019 0.000 0.759 104 L CB -0.547 41.479 42.059 -0.054 0.000 0.903 104 L HN 0.256 nan 8.230 nan 0.000 0.435 105 T N -3.620 110.936 114.554 0.002 0.000 3.129 105 T HA 0.186 4.536 4.350 -0.000 0.000 0.251 105 T C 0.915 175.621 174.700 0.009 0.000 1.117 105 T CA 0.221 62.325 62.100 0.008 0.000 1.034 105 T CB -0.070 68.799 68.868 0.001 0.000 0.968 105 T HN 0.265 nan 8.240 nan 0.000 0.526 106 G N 0.748 109.554 108.800 0.010 0.000 2.671 106 G HA2 0.580 4.540 3.960 -0.000 0.000 0.275 106 G HA3 0.580 4.540 3.960 -0.000 0.000 0.275 106 G C -0.615 174.300 174.900 0.026 0.000 1.368 106 G CA -1.349 43.757 45.100 0.008 0.000 1.044 106 G HN 0.310 nan 8.290 nan 0.000 0.543 107 R N -0.688 119.822 120.500 0.017 0.000 2.390 107 R HA 0.129 4.469 4.340 -0.000 0.000 0.291 107 R C 0.696 177.022 176.300 0.043 0.000 1.070 107 R CA -0.461 55.661 56.100 0.037 0.000 1.014 107 R CB 0.906 31.213 30.300 0.013 0.000 1.007 107 R HN 0.642 nan 8.270 nan 0.000 0.466 108 Y N 3.349 123.659 120.300 0.017 0.000 2.193 108 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 108 Y C 1.806 177.719 175.900 0.022 0.000 1.166 108 Y CA 1.616 59.731 58.100 0.026 0.000 1.181 108 Y CB -0.127 38.355 38.460 0.037 0.000 0.976 108 Y HN 0.685 nan 8.280 nan 0.000 0.520 109 I N 0.075 120.523 120.570 -0.205 0.000 2.567 109 I HA -0.273 3.897 4.170 -0.000 0.000 0.257 109 I C 0.966 176.923 176.117 -0.265 0.000 1.184 109 I CA 1.741 62.886 61.300 -0.259 0.000 1.451 109 I CB -0.252 37.712 38.000 -0.061 0.000 1.089 109 I HN 0.197 nan 8.210 nan 0.000 0.441 110 D N 0.550 120.833 120.400 -0.195 0.000 2.340 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 110 D C 0.473 176.687 176.300 -0.144 0.000 1.039 110 D CA 0.263 54.182 54.000 -0.135 0.000 0.866 110 D CB -0.111 40.645 40.800 -0.073 0.000 0.913 110 D HN 0.221 nan 8.370 nan 0.000 0.523 111 T N 1.468 115.882 114.554 -0.234 0.000 2.831 111 T HA 0.091 4.441 4.350 -0.000 0.000 0.291 111 T C 0.865 175.509 174.700 -0.094 0.000 0.981 111 T CA -0.043 61.964 62.100 -0.155 0.000 1.174 111 T CB 0.450 69.190 68.868 -0.213 0.000 0.929 111 T HN 0.098 nan 8.240 nan 0.000 0.532 112 S N 2.338 118.022 115.700 -0.027 0.000 2.603 112 S HA 0.146 4.616 4.470 -0.000 0.000 0.268 112 S C 1.354 175.976 174.600 0.037 0.000 1.317 112 S CA -0.843 57.352 58.200 -0.008 0.000 1.012 112 S CB 1.092 64.296 63.200 0.007 0.000 0.926 112 S HN 0.840 nan 8.310 nan 0.000 0.539 113 E N 1.678 121.889 120.200 0.019 0.000 2.077 113 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 113 E C 2.057 178.735 176.600 0.130 0.000 0.989 113 E CA 1.249 57.680 56.400 0.052 0.000 0.800 113 E CB -0.657 29.045 29.700 0.003 0.000 0.746 113 E HN 0.833 nan 8.360 nan 0.000 0.452 114 A N 1.251 124.121 122.820 0.084 0.000 1.883 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 114 A C 2.117 179.768 177.584 0.110 0.000 1.186 114 A CA 1.867 53.955 52.037 0.084 0.000 0.624 114 A CB -0.973 18.060 19.000 0.054 0.000 0.822 114 A HN 0.393 nan 8.150 nan 0.000 0.444 115 N N -0.751 118.016 118.700 0.112 0.000 2.058 115 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 115 N C 1.494 177.079 175.510 0.125 0.000 1.037 115 N CA 1.949 55.068 53.050 0.115 0.000 0.848 115 N CB -0.605 37.930 38.487 0.080 0.000 1.021 115 N HN 0.430 nan 8.380 nan 0.000 0.422 116 F N 1.030 120.996 119.950 0.027 0.000 2.063 116 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 116 F C 2.270 178.096 175.800 0.045 0.000 1.109 116 F CA 2.112 60.136 58.000 0.040 0.000 1.212 116 F CB -0.944 38.074 39.000 0.030 0.000 0.973 116 F HN 0.012 nan 8.300 nan 0.000 0.480 117 T N -0.038 114.660 114.554 0.240 0.000 2.777 117 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 117 T C 1.636 176.329 174.700 -0.011 0.000 1.040 117 T CA 1.593 63.767 62.100 0.123 0.000 1.141 117 T CB -0.467 68.515 68.868 0.189 0.000 0.868 117 T HN 0.308 nan 8.240 nan 0.000 0.444 118 N N 0.422 119.142 118.700 0.034 0.000 2.106 118 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 118 N C 1.901 177.441 175.510 0.049 0.000 1.029 118 N CA 1.585 54.663 53.050 0.046 0.000 0.848 118 N CB -0.404 38.137 38.487 0.091 0.000 1.007 118 N HN 0.199 nan 8.380 nan 0.000 0.423 119 T N 0.918 115.489 114.554 0.029 0.000 2.684 119 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 119 T C 1.822 176.472 174.700 -0.083 0.000 1.036 119 T CA 1.201 63.295 62.100 -0.010 0.000 1.148 119 T CB -0.153 68.662 68.868 -0.089 0.000 0.863 119 T HN 0.205 nan 8.240 nan 0.000 0.436 120 M N 0.386 119.855 119.600 -0.219 0.000 2.086 120 M HA 0.024 4.504 4.480 -0.000 0.000 0.261 120 M C 2.395 178.668 176.300 -0.045 0.000 1.067 120 M CA 1.162 56.336 55.300 -0.210 0.000 1.116 120 M CB -1.368 30.992 32.600 -0.398 0.000 1.348 120 M HN 0.235 nan 8.290 nan 0.000 0.407 121 L N 0.915 122.125 121.223 -0.021 0.000 1.989 121 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 121 L C 2.205 179.142 176.870 0.113 0.000 1.071 121 L CA 1.918 56.792 54.840 0.057 0.000 0.749 121 L CB -0.740 41.329 42.059 0.016 0.000 0.890 121 L HN 0.212 nan 8.230 nan 0.000 0.431 122 I N -1.313 119.306 120.570 0.081 0.000 2.353 122 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 122 I C 2.042 178.232 176.117 0.122 0.000 1.119 122 I CA 1.296 62.654 61.300 0.097 0.000 1.417 122 I CB -0.291 37.763 38.000 0.090 0.000 1.078 122 I HN 0.234 nan 8.210 nan 0.000 0.421 123 S N -0.465 115.295 115.700 0.100 0.000 2.486 123 S HA 0.065 4.535 4.470 -0.000 0.000 0.220 123 S C 1.672 176.350 174.600 0.129 0.000 1.011 123 S CA 0.338 58.604 58.200 0.111 0.000 0.921 123 S CB 0.553 63.783 63.200 0.049 0.000 0.785 123 S HN 0.180 nan 8.310 nan 0.000 0.517 124 V N -0.754 119.212 119.914 0.085 0.000 3.001 124 V HA 0.142 4.262 4.120 -0.000 0.000 0.228 124 V C 1.579 177.697 176.094 0.041 0.000 1.204 124 V CA 0.247 62.577 62.300 0.050 0.000 1.247 124 V CB -0.877 30.961 31.823 0.025 0.000 1.093 124 V HN 0.396 nan 8.190 nan 0.000 0.504 125 Y N 2.666 122.952 120.300 -0.022 0.000 2.256 125 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 125 Y C 2.803 178.692 175.900 -0.018 0.000 1.155 125 Y CA 1.697 59.781 58.100 -0.027 0.000 1.203 125 Y CB -0.265 38.182 38.460 -0.022 0.000 0.980 125 Y HN 0.400 nan 8.280 nan 0.000 0.530 126 S N -0.306 115.413 115.700 0.033 0.000 2.383 126 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 126 S C 1.963 176.500 174.600 -0.104 0.000 1.030 126 S CA 1.416 59.637 58.200 0.035 0.000 1.002 126 S CB -1.084 62.250 63.200 0.224 0.000 0.829 126 S HN 0.479 nan 8.310 nan 0.000 0.467 127 L N 2.028 123.058 121.223 -0.323 0.000 2.109 127 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 127 L C 2.334 178.985 176.870 -0.364 0.000 1.086 127 L CA 2.085 56.564 54.840 -0.601 0.000 0.760 127 L CB -1.355 40.216 42.059 -0.814 0.000 0.910 127 L HN 0.309 nan 8.230 nan 0.000 0.437 128 T N -0.052 114.269 114.554 -0.389 0.000 2.770 128 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 128 T C 1.957 176.382 174.700 -0.459 0.000 1.039 128 T CA 1.230 63.096 62.100 -0.391 0.000 1.142 128 T CB -0.563 68.058 68.868 -0.412 0.000 0.868 128 T HN 0.504 nan 8.240 nan 0.000 0.435 129 A N 1.804 124.206 122.820 -0.698 0.000 1.884 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 129 A C 2.663 180.090 177.584 -0.261 0.000 1.197 129 A CA 2.464 54.225 52.037 -0.460 0.000 0.637 129 A CB -1.278 17.517 19.000 -0.341 0.000 0.827 129 A HN 0.531 nan 8.150 nan 0.000 0.450 130 V N -3.168 116.637 119.914 -0.182 0.000 2.667 130 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 130 V C 2.090 178.042 176.094 -0.237 0.000 1.065 130 V CA 2.365 64.589 62.300 -0.126 0.000 1.083 130 V CB -0.825 31.088 31.823 0.151 0.000 0.692 130 V HN 0.349 nan 8.190 nan 0.000 0.468 131 S N 0.373 115.958 115.700 -0.193 0.000 2.402 131 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 131 S C 2.034 176.515 174.600 -0.200 0.000 1.021 131 S CA 1.842 59.945 58.200 -0.162 0.000 0.974 131 S CB -0.491 62.629 63.200 -0.134 0.000 0.800 131 S HN 0.744 nan 8.310 nan 0.000 0.484 132 R N 0.890 121.253 120.500 -0.228 0.000 2.081 132 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 132 R C 2.193 178.342 176.300 -0.253 0.000 1.131 132 R CA 1.298 57.281 56.100 -0.196 0.000 0.960 132 R CB -0.033 30.168 30.300 -0.165 0.000 0.856 132 R HN 0.118 nan 8.270 nan 0.000 0.436 133 R N 0.036 120.274 120.500 -0.435 0.000 2.090 133 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 133 R C 2.151 178.090 176.300 -0.602 0.000 1.110 133 R CA 1.421 57.155 56.100 -0.610 0.000 0.973 133 R CB -0.511 29.146 30.300 -1.071 0.000 0.869 133 R HN 0.309 nan 8.270 nan 0.000 0.440 134 A N 0.738 123.182 122.820 -0.627 0.000 2.015 134 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 134 A C 2.026 179.587 177.584 -0.039 0.000 1.163 134 A CA 1.428 53.377 52.037 -0.147 0.000 0.646 134 A CB -0.443 18.589 19.000 0.054 0.000 0.806 134 A HN 0.445 nan 8.150 nan 0.000 0.448 135 E N 0.012 120.158 120.200 -0.090 0.000 2.085 135 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 135 E C 1.716 178.307 176.600 -0.016 0.000 0.994 135 E CA 1.675 58.050 56.400 -0.041 0.000 0.801 135 E CB -0.048 29.617 29.700 -0.058 0.000 0.743 135 E HN 0.442 nan 8.360 nan 0.000 0.453 136 K N -0.030 120.352 120.400 -0.029 0.000 2.148 136 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 136 K C 1.646 178.268 176.600 0.036 0.000 1.050 136 K CA 0.646 56.932 56.287 -0.000 0.000 0.942 136 K CB -0.071 32.424 32.500 -0.008 0.000 0.724 136 K HN 0.120 nan 8.250 nan 0.000 0.446 137 L N -0.271 120.992 121.223 0.066 0.000 2.591 137 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 137 L C 0.658 177.584 176.870 0.093 0.000 1.133 137 L CA 1.051 55.956 54.840 0.108 0.000 0.880 137 L CB -0.222 41.951 42.059 0.189 0.000 1.033 137 L HN 0.149 nan 8.230 nan 0.000 0.450 138 M N -1.434 118.207 119.600 0.067 0.000 2.869 138 M HA 0.254 4.734 4.480 -0.000 0.000 0.353 138 M C 1.417 177.741 176.300 0.039 0.000 1.224 138 M CA -0.187 55.149 55.300 0.059 0.000 0.917 138 M CB 0.587 33.224 32.600 0.062 0.000 1.322 138 M HN 0.117 nan 8.290 nan 0.000 0.516 139 A N -0.327 122.513 122.820 0.034 0.000 2.121 139 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 139 A C 1.145 178.741 177.584 0.020 0.000 1.154 139 A CA 1.245 53.296 52.037 0.023 0.000 0.679 139 A CB -0.216 18.797 19.000 0.021 0.000 0.795 139 A HN 0.395 nan 8.150 nan 0.000 0.458 140 D N -0.287 120.127 120.400 0.023 0.000 2.319 140 D HA 0.386 5.026 4.640 -0.000 0.000 0.230 140 D C 1.098 177.410 176.300 0.021 0.000 1.094 140 D CA 1.240 55.251 54.000 0.018 0.000 0.856 140 D CB -0.142 40.667 40.800 0.016 0.000 0.915 140 D HN 0.611 nan 8.370 nan 0.000 0.517 141 G N -1.009 107.806 108.800 0.025 0.000 2.796 141 G HA2 0.317 4.277 3.960 -0.000 0.000 0.571 141 G HA3 0.317 4.277 3.960 -0.000 0.000 0.571 141 G C 0.199 175.125 174.900 0.044 0.000 1.370 141 G CA -0.494 44.623 45.100 0.027 0.000 0.856 141 G HN 0.760 nan 8.290 nan 0.000 0.538 142 G N -1.988 106.842 108.800 0.049 0.000 2.327 142 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 142 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 142 G C -0.771 174.177 174.900 0.081 0.000 1.290 142 G CA 0.703 45.852 45.100 0.081 0.000 0.857 142 G HN 2.095 nan 8.290 nan 0.000 0.520 143 S N -0.596 115.182 115.700 0.130 0.000 2.594 143 S HA 0.725 5.195 4.470 -0.000 0.000 0.296 143 S C -0.571 174.121 174.600 0.152 0.000 1.124 143 S CA -0.622 57.645 58.200 0.110 0.000 1.011 143 S CB 0.588 63.833 63.200 0.075 0.000 1.016 143 S HN 0.569 nan 8.310 nan 0.000 0.485 144 I N 4.559 125.185 120.570 0.093 0.000 2.404 144 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 144 I C -0.938 175.202 176.117 0.038 0.000 0.992 144 I CA -0.847 60.506 61.300 0.089 0.000 1.149 144 I CB 1.720 39.749 38.000 0.048 0.000 1.315 144 I HN 0.411 nan 8.210 nan 0.000 0.446 145 L N 6.071 127.334 121.223 0.067 0.000 2.408 145 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 145 L C -0.451 176.457 176.870 0.063 0.000 0.986 145 L CA 0.196 55.039 54.840 0.006 0.000 0.820 145 L CB 2.152 44.232 42.059 0.034 0.000 1.303 145 L HN 0.608 nan 8.230 nan 0.000 0.411 146 T N 3.906 118.472 114.554 0.020 0.000 2.864 146 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 146 T C -1.359 173.384 174.700 0.073 0.000 1.082 146 T CA -0.541 61.635 62.100 0.126 0.000 1.009 146 T CB 0.976 69.930 68.868 0.142 0.000 1.234 146 T HN 0.513 nan 8.240 nan 0.000 0.526 147 L N 1.660 122.957 121.223 0.124 0.000 2.362 147 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 147 L C 0.155 177.104 176.870 0.130 0.000 1.002 147 L CA -0.703 54.199 54.840 0.103 0.000 0.818 147 L CB 2.179 44.296 42.059 0.097 0.000 1.298 147 L HN 0.687 nan 8.230 nan 0.000 0.420 148 T N 0.274 114.912 114.554 0.141 0.000 2.618 148 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 148 T C -2.085 172.788 174.700 0.288 0.000 1.027 148 T CA -0.316 61.901 62.100 0.195 0.000 1.063 148 T CB 1.617 70.566 68.868 0.136 0.000 1.440 148 T HN 0.440 nan 8.240 nan 0.000 0.505 149 Y N -0.089 120.287 120.300 0.126 0.000 2.558 149 Y HA 0.427 4.977 4.550 -0.000 0.000 0.333 149 Y C -0.225 175.750 175.900 0.126 0.000 1.125 149 Y CA -1.266 56.888 58.100 0.090 0.000 1.039 149 Y CB 1.008 39.440 38.460 -0.046 0.000 1.331 149 Y HN 0.698 nan 8.280 nan 0.000 0.456 150 Y N 3.238 123.190 120.300 -0.580 0.000 2.384 150 Y HA -0.008 4.542 4.550 -0.000 0.000 0.289 150 Y C 1.985 177.636 175.900 -0.416 0.000 1.152 150 Y CA 2.205 60.079 58.100 -0.376 0.000 1.258 150 Y CB -0.476 37.800 38.460 -0.305 0.000 0.979 150 Y HN 0.884 nan 8.280 nan 0.000 0.549 151 G N -0.275 108.063 108.800 -0.770 0.000 2.532 151 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 151 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 151 G C 1.787 176.654 174.900 -0.056 0.000 1.102 151 G CA 0.910 45.787 45.100 -0.372 0.000 0.742 151 G HN 0.583 nan 8.290 nan 0.000 0.577 152 A N 0.298 123.113 122.820 -0.008 0.000 2.014 152 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 152 A C 2.147 179.698 177.584 -0.055 0.000 1.163 152 A CA 1.659 53.719 52.037 0.039 0.000 0.652 152 A CB -0.084 18.971 19.000 0.092 0.000 0.808 152 A HN 0.485 nan 8.150 nan 0.000 0.449 153 E N -0.938 119.156 120.200 -0.176 0.000 2.206 153 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 153 E C -0.074 176.344 176.600 -0.304 0.000 0.935 153 E CA 0.359 56.636 56.400 -0.205 0.000 0.875 153 E CB 0.239 29.822 29.700 -0.195 0.000 0.841 153 E HN 0.169 nan 8.360 nan 0.000 0.477 154 K N 1.070 121.158 120.400 -0.520 0.000 2.395 154 K HA 0.389 4.709 4.320 -0.000 0.000 0.247 154 K C -0.607 175.836 176.600 -0.261 0.000 0.973 154 K CA -0.922 55.124 56.287 -0.401 0.000 0.828 154 K CB 2.511 34.680 32.500 -0.551 0.000 1.272 154 K HN -0.158 nan 8.250 nan 0.000 0.439 155 V N 3.469 123.301 119.914 -0.137 0.000 2.479 155 V HA 0.118 4.238 4.120 -0.000 0.000 0.281 155 V C 0.342 176.411 176.094 -0.041 0.000 1.031 155 V CA 0.234 62.494 62.300 -0.066 0.000 1.038 155 V CB 0.028 31.830 31.823 -0.036 0.000 0.981 155 V HN 0.530 nan 8.190 nan 0.000 0.478 156 M N 6.019 125.621 119.600 0.003 0.000 2.602 156 M HA 0.546 5.026 4.480 -0.000 0.000 0.312 156 M C -2.659 173.705 176.300 0.107 0.000 1.181 156 M CA -2.405 52.920 55.300 0.041 0.000 0.910 156 M CB 1.574 34.183 32.600 0.015 0.000 1.723 156 M HN 0.276 nan 8.290 nan 0.000 0.459 157 P HA 0.241 nan 4.420 nan 0.000 0.271 157 P C -0.646 176.753 177.300 0.165 0.000 1.218 157 P CA 0.214 63.363 63.100 0.082 0.000 0.780 157 P CB 0.075 31.785 31.700 0.016 0.000 0.901 158 N N -0.817 117.966 118.700 0.138 0.000 2.721 158 N HA -0.290 4.449 4.740 -0.000 0.000 0.249 158 N C -0.344 175.310 175.510 0.240 0.000 1.072 158 N CA 0.298 53.436 53.050 0.146 0.000 0.710 158 N CB -1.275 37.289 38.487 0.129 0.000 0.993 158 N HN 0.474 nan 8.380 nan 0.000 0.547 159 Y N -0.223 120.120 120.300 0.071 0.000 2.784 159 Y HA 0.095 4.645 4.550 -0.000 0.000 0.267 159 Y C 1.386 177.331 175.900 0.075 0.000 1.117 159 Y CA 0.862 59.011 58.100 0.081 0.000 1.231 159 Y CB 0.351 38.908 38.460 0.162 0.000 1.441 159 Y HN 0.073 nan 8.280 nan 0.000 0.469 160 N N -0.196 118.608 118.700 0.174 0.000 1.276 160 N HA -0.338 4.402 4.740 -0.000 0.000 0.137 160 N C 1.242 176.812 175.510 0.101 0.000 0.642 160 N CA 2.170 55.325 53.050 0.176 0.000 0.986 160 N CB -1.553 37.073 38.487 0.231 0.000 1.277 160 N HN 0.254 nan 8.380 nan 0.000 0.495 161 V N 0.642 120.687 119.914 0.218 0.000 2.759 161 V HA -0.111 4.009 4.120 -0.000 0.000 0.256 161 V C 2.385 178.445 176.094 -0.056 0.000 1.080 161 V CA 2.321 64.741 62.300 0.200 0.000 1.101 161 V CB -0.359 31.619 31.823 0.259 0.000 0.698 161 V HN 0.489 nan 8.190 nan 0.000 0.477 162 M N 0.718 120.161 119.600 -0.261 0.000 2.229 162 M HA 0.044 4.523 4.480 -0.000 0.000 0.264 162 M C 1.906 178.024 176.300 -0.302 0.000 1.063 162 M CA 2.005 57.011 55.300 -0.490 0.000 1.114 162 M CB -1.083 30.883 32.600 -1.056 0.000 1.387 162 M HN 0.301 nan 8.290 nan 0.000 0.420 163 G N -0.972 107.788 108.800 -0.067 0.000 2.421 163 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 163 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 163 G C 1.409 176.362 174.900 0.088 0.000 1.171 163 G CA 1.138 46.415 45.100 0.295 0.000 0.775 163 G HN 0.394 nan 8.290 nan 0.000 0.543 164 V N 1.705 121.606 119.914 -0.022 0.000 2.295 164 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 164 V C 3.350 179.449 176.094 0.009 0.000 1.049 164 V CA 2.055 64.344 62.300 -0.020 0.000 1.024 164 V CB -1.024 30.793 31.823 -0.010 0.000 0.648 164 V HN 0.481 nan 8.190 nan 0.000 0.447 165 A N -0.314 122.491 122.820 -0.026 0.000 1.883 165 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 165 A C 2.263 179.862 177.584 0.025 0.000 1.186 165 A CA 1.798 53.810 52.037 -0.042 0.000 0.624 165 A CB -0.416 18.533 19.000 -0.086 0.000 0.822 165 A HN 0.418 nan 8.150 nan 0.000 0.444 166 K N -0.230 120.218 120.400 0.080 0.000 2.217 166 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 166 K C 2.184 178.844 176.600 0.100 0.000 1.051 166 K CA 1.054 57.421 56.287 0.134 0.000 0.952 166 K CB -0.664 31.996 32.500 0.267 0.000 0.736 166 K HN 0.463 nan 8.250 nan 0.000 0.453 167 A N 1.651 124.518 122.820 0.077 0.000 1.877 167 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 167 A C 2.432 180.048 177.584 0.053 0.000 1.186 167 A CA 2.057 54.127 52.037 0.055 0.000 0.620 167 A CB -0.607 18.415 19.000 0.036 0.000 0.822 167 A HN 0.274 nan 8.150 nan 0.000 0.443 168 A N -0.446 122.401 122.820 0.045 0.000 1.877 168 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 168 A C 2.160 179.766 177.584 0.037 0.000 1.186 168 A CA 1.806 53.865 52.037 0.038 0.000 0.620 168 A CB -0.715 18.298 19.000 0.021 0.000 0.822 168 A HN 0.766 nan 8.150 nan 0.000 0.443 169 L N 0.180 121.426 121.223 0.039 0.000 2.042 169 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 169 L C 2.200 179.089 176.870 0.033 0.000 1.076 169 L CA 2.561 57.420 54.840 0.031 0.000 0.749 169 L CB -0.660 41.431 42.059 0.053 0.000 0.893 169 L HN 0.543 nan 8.230 nan 0.000 0.432 170 E N -0.437 119.791 120.200 0.047 0.000 2.077 170 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 170 E C 2.189 178.824 176.600 0.058 0.000 0.989 170 E CA 1.068 57.492 56.400 0.041 0.000 0.800 170 E CB -0.354 29.372 29.700 0.043 0.000 0.746 170 E HN 0.668 nan 8.360 nan 0.000 0.452 171 A N 1.574 124.444 122.820 0.083 0.000 1.908 171 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 171 A C 2.351 180.061 177.584 0.209 0.000 1.181 171 A CA 2.091 54.218 52.037 0.150 0.000 0.627 171 A CB -0.721 18.368 19.000 0.147 0.000 0.818 171 A HN 0.343 nan 8.150 nan 0.000 0.445 172 S N -0.497 115.271 115.700 0.113 0.000 2.402 172 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 172 S C 1.754 176.401 174.600 0.078 0.000 1.021 172 S CA 1.350 59.605 58.200 0.092 0.000 0.974 172 S CB -0.847 62.355 63.200 0.004 0.000 0.800 172 S HN 0.255 nan 8.310 nan 0.000 0.484 173 V N 2.173 122.108 119.914 0.035 0.000 2.332 173 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 173 V C 2.699 178.801 176.094 0.013 0.000 1.055 173 V CA 2.293 64.594 62.300 0.001 0.000 1.038 173 V CB -0.751 31.058 31.823 -0.023 0.000 0.651 173 V HN 0.522 nan 8.190 nan 0.000 0.450 174 K N -1.144 119.276 120.400 0.034 0.000 2.026 174 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 174 K C 2.116 178.667 176.600 -0.081 0.000 1.048 174 K CA 1.877 58.143 56.287 -0.036 0.000 0.929 174 K CB -0.374 32.084 32.500 -0.071 0.000 0.713 174 K HN 0.476 nan 8.250 nan 0.000 0.439 175 Y N 1.010 121.301 120.300 -0.015 0.000 2.200 175 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 175 Y C 2.037 177.923 175.900 -0.023 0.000 1.137 175 Y CA 1.011 59.103 58.100 -0.014 0.000 1.163 175 Y CB -0.194 38.260 38.460 -0.010 0.000 0.988 175 Y HN -0.053 nan 8.280 nan 0.000 0.518 176 L N -0.878 120.408 121.223 0.104 0.000 2.131 176 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 176 L C 2.637 179.509 176.870 0.004 0.000 1.092 176 L CA 1.011 55.869 54.840 0.030 0.000 0.759 176 L CB -0.764 41.289 42.059 -0.011 0.000 0.903 176 L HN 0.232 nan 8.230 nan 0.000 0.435 177 A N -0.420 122.396 122.820 -0.008 0.000 1.933 177 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 177 A C 2.326 179.896 177.584 -0.023 0.000 1.175 177 A CA 1.651 53.676 52.037 -0.020 0.000 0.628 177 A CB -0.679 18.304 19.000 -0.028 0.000 0.814 177 A HN 0.199 nan 8.150 nan 0.000 0.444 178 V N 0.503 120.396 119.914 -0.036 0.000 2.358 178 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 178 V C 2.110 178.198 176.094 -0.010 0.000 1.047 178 V CA 2.170 64.449 62.300 -0.036 0.000 1.035 178 V CB -0.730 31.051 31.823 -0.071 0.000 0.658 178 V HN 0.486 nan 8.190 nan 0.000 0.452 179 D N 0.237 120.641 120.400 0.007 0.000 2.117 179 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 179 D C 1.972 178.272 176.300 -0.000 0.000 0.982 179 D CA 1.291 55.297 54.000 0.010 0.000 0.828 179 D CB -0.074 40.736 40.800 0.017 0.000 0.967 179 D HN 0.351 nan 8.370 nan 0.000 0.464 180 L N 0.016 121.237 121.223 -0.004 0.000 2.529 180 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 180 L C 2.362 179.230 176.870 -0.002 0.000 1.113 180 L CA 0.274 55.111 54.840 -0.005 0.000 0.861 180 L CB -0.120 41.935 42.059 -0.007 0.000 1.012 180 L HN 0.002 nan 8.230 nan 0.000 0.461 181 G N 1.443 110.240 108.800 -0.004 0.000 2.418 181 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 181 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 181 G C -0.680 174.218 174.900 -0.002 0.000 1.158 181 G CA 0.526 45.623 45.100 -0.004 0.000 0.771 181 G HN 0.297 nan 8.290 nan 0.000 0.545 182 P HA -0.033 nan 4.420 nan 0.000 0.222 182 P C 1.428 178.728 177.300 0.001 0.000 1.147 182 P CA 0.874 63.973 63.100 -0.001 0.000 0.790 182 P CB 0.070 31.769 31.700 -0.001 0.000 0.780 183 Q N -1.270 118.531 119.800 0.002 0.000 2.322 183 Q HA 0.077 4.417 4.340 -0.000 0.000 0.203 183 Q C 0.121 176.125 176.000 0.007 0.000 0.923 183 Q CA -0.154 55.652 55.803 0.005 0.000 0.949 183 Q CB -0.598 28.143 28.738 0.005 0.000 1.039 183 Q HN 0.098 nan 8.270 nan 0.000 0.496 184 N N 0.554 119.257 118.700 0.005 0.000 2.714 184 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 184 N C -1.300 174.217 175.510 0.012 0.000 1.117 184 N CA 0.540 53.594 53.050 0.006 0.000 0.719 184 N CB -1.122 37.368 38.487 0.005 0.000 1.081 184 N HN 0.333 nan 8.380 nan 0.000 0.557 185 I N 0.907 121.485 120.570 0.013 0.000 2.336 185 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 185 I C 0.722 176.848 176.117 0.015 0.000 0.991 185 I CA -0.534 60.779 61.300 0.021 0.000 1.227 185 I CB 1.216 39.229 38.000 0.021 0.000 1.366 185 I HN -0.022 nan 8.210 nan 0.000 0.466 186 R N 5.070 125.583 120.500 0.020 0.000 2.540 186 R HA 0.771 5.111 4.340 -0.000 0.000 0.287 186 R C -1.222 175.085 176.300 0.011 0.000 0.980 186 R CA -0.910 55.200 56.100 0.016 0.000 0.966 186 R CB 2.132 32.446 30.300 0.023 0.000 1.106 186 R HN 0.323 nan 8.270 nan 0.000 0.480 187 V N 2.785 122.695 119.914 -0.007 0.000 2.525 187 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 187 V C -0.561 175.491 176.094 -0.069 0.000 1.034 187 V CA -0.913 61.367 62.300 -0.032 0.000 0.863 187 V CB 1.628 33.432 31.823 -0.032 0.000 0.999 187 V HN 0.777 nan 8.190 nan 0.000 0.423 188 N N 2.019 120.631 118.700 -0.145 0.000 2.571 188 N HA 0.869 5.609 4.740 -0.000 0.000 0.273 188 N C -0.892 174.428 175.510 -0.316 0.000 1.340 188 N CA -0.435 52.441 53.050 -0.291 0.000 0.789 188 N CB 2.739 40.864 38.487 -0.603 0.000 1.514 188 N HN 0.807 nan 8.380 nan 0.000 0.499 189 A N 0.682 123.304 122.820 -0.330 0.000 2.414 189 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 189 A C -0.859 176.588 177.584 -0.229 0.000 1.054 189 A CA -0.568 51.340 52.037 -0.214 0.000 0.724 189 A CB 0.831 19.779 19.000 -0.087 0.000 1.267 189 A HN 0.563 nan 8.150 nan 0.000 0.418 190 I N 1.636 122.138 120.570 -0.113 0.000 2.321 190 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 190 I C 0.583 176.726 176.117 0.044 0.000 0.998 190 I CA -0.295 61.011 61.300 0.010 0.000 1.227 190 I CB 1.938 39.996 38.000 0.097 0.000 1.368 190 I HN 0.543 nan 8.210 nan 0.000 0.466 191 S N 6.015 121.726 115.700 0.019 0.000 2.409 191 S HA 0.584 5.054 4.470 -0.000 0.000 0.308 191 S C 0.056 174.756 174.600 0.166 0.000 1.080 191 S CA -0.630 57.625 58.200 0.091 0.000 1.081 191 S CB 0.039 63.255 63.200 0.026 0.000 1.009 191 S HN 0.656 nan 8.310 nan 0.000 0.502 192 A N 4.277 127.223 122.820 0.210 0.000 2.327 192 A HA 0.715 5.035 4.320 -0.000 0.000 0.283 192 A C 0.897 178.647 177.584 0.277 0.000 1.127 192 A CA -0.262 51.896 52.037 0.201 0.000 0.810 192 A CB 0.275 19.373 19.000 0.163 0.000 1.066 192 A HN 0.925 nan 8.150 nan 0.000 0.492 193 G N 1.444 110.371 108.800 0.213 0.000 2.667 193 G HA2 0.480 4.440 3.960 -0.000 0.000 0.250 193 G HA3 0.480 4.440 3.960 -0.000 0.000 0.250 193 G C -2.369 172.650 174.900 0.197 0.000 1.212 193 G CA -0.993 44.235 45.100 0.213 0.000 0.874 193 G HN 0.609 nan 8.290 nan 0.000 0.561 194 P HA 0.234 nan 4.420 nan 0.000 0.271 194 P C -0.522 176.868 177.300 0.149 0.000 1.216 194 P CA 0.150 63.357 63.100 0.178 0.000 0.776 194 P CB 1.109 32.872 31.700 0.106 0.000 0.881 195 I N 2.070 122.798 120.570 0.264 0.000 2.474 195 I HA 0.287 4.457 4.170 -0.000 0.000 0.294 195 I C 0.788 177.060 176.117 0.258 0.000 1.005 195 I CA -1.217 60.195 61.300 0.187 0.000 1.113 195 I CB 1.930 40.017 38.000 0.144 0.000 1.289 195 I HN 0.159 nan 8.210 nan 0.000 0.436 196 K N 4.619 125.101 120.400 0.137 0.000 2.368 196 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 196 K C -0.357 176.333 176.600 0.150 0.000 1.035 196 K CA 0.307 56.674 56.287 0.134 0.000 0.973 196 K CB 0.836 33.361 32.500 0.041 0.000 0.957 196 K HN 0.912 nan 8.250 nan 0.000 0.474 205 D N -1.448 119.012 120.400 0.101 0.000 3.068 205 D HA -0.203 4.437 4.640 -0.000 0.000 0.219 205 D C 1.164 177.579 176.300 0.193 0.000 1.175 205 D CA 1.461 55.528 54.000 0.111 0.000 0.942 205 D CB -0.460 40.362 40.800 0.037 0.000 1.127 205 D HN 0.259 nan 8.370 nan 0.000 0.404 206 F N 0.977 120.956 119.950 0.049 0.000 2.186 206 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 206 F C 2.355 178.191 175.800 0.059 0.000 1.090 206 F CA 1.425 59.451 58.000 0.043 0.000 1.307 206 F CB -0.016 38.993 39.000 0.014 0.000 1.019 206 F HN -0.084 nan 8.300 nan 0.000 0.489 207 R N -1.450 119.080 120.500 0.049 0.000 2.081 207 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 207 R C 2.149 178.416 176.300 -0.056 0.000 1.131 207 R CA 1.870 57.941 56.100 -0.049 0.000 0.960 207 R CB -1.054 29.267 30.300 0.036 0.000 0.856 207 R HN 0.348 nan 8.270 nan 0.000 0.436 208 Y N 1.415 121.678 120.300 -0.062 0.000 2.128 208 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 208 Y C 2.104 177.983 175.900 -0.035 0.000 1.154 208 Y CA 1.653 59.740 58.100 -0.021 0.000 1.149 208 Y CB -0.110 38.351 38.460 0.003 0.000 0.976 208 Y HN -0.039 nan 8.280 nan 0.000 0.505 209 I N -0.717 119.911 120.570 0.096 0.000 2.226 209 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 209 I C 2.236 178.254 176.117 -0.165 0.000 1.100 209 I CA 1.204 62.508 61.300 0.005 0.000 1.374 209 I CB -0.478 37.510 38.000 -0.020 0.000 1.057 209 I HN 0.229 nan 8.210 nan 0.000 0.413 210 L N 0.475 121.453 121.223 -0.409 0.000 2.012 210 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 210 L C 2.592 179.273 176.870 -0.315 0.000 1.073 210 L CA 1.615 56.209 54.840 -0.411 0.000 0.748 210 L CB -0.501 41.257 42.059 -0.501 0.000 0.891 210 L HN 0.169 nan 8.230 nan 0.000 0.431 211 K N -0.776 119.430 120.400 -0.324 0.000 2.057 211 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 211 K C 2.062 178.384 176.600 -0.463 0.000 1.050 211 K CA 1.257 57.247 56.287 -0.495 0.000 0.935 211 K CB -0.259 31.967 32.500 -0.456 0.000 0.715 211 K HN 0.361 nan 8.250 nan 0.000 0.439 212 W N 2.132 123.202 121.300 -0.383 0.000 2.317 212 W HA -0.287 4.373 4.660 -0.000 0.000 0.318 212 W C 1.460 177.879 176.519 -0.167 0.000 1.227 212 W CA 1.710 58.928 57.345 -0.210 0.000 1.269 212 W CB -0.366 29.036 29.460 -0.098 0.000 1.155 212 W HN 0.222 nan 8.180 nan 0.000 0.484 213 N N 0.347 118.965 118.700 -0.137 0.000 2.084 213 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 213 N C 1.619 177.017 175.510 -0.187 0.000 1.030 213 N CA 1.710 54.639 53.050 -0.203 0.000 0.849 213 N CB -0.687 37.670 38.487 -0.216 0.000 1.012 213 N HN 0.284 nan 8.380 nan 0.000 0.423 214 E N 0.066 120.108 120.200 -0.264 0.000 2.108 214 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 214 E C 1.353 177.857 176.600 -0.160 0.000 1.022 214 E CA 1.681 57.915 56.400 -0.277 0.000 0.823 214 E CB -0.010 29.392 29.700 -0.497 0.000 0.744 214 E HN 0.401 nan 8.360 nan 0.000 0.456 215 Y N -0.453 119.714 120.300 -0.222 0.000 2.397 215 Y HA 0.104 4.654 4.550 0.000 0.000 0.292 215 Y C 1.833 177.557 175.900 -0.294 0.000 1.115 215 Y CA 0.627 58.572 58.100 -0.258 0.000 1.208 215 Y CB 0.024 38.298 38.460 -0.310 0.000 1.046 215 Y HN 0.120 nan 8.280 nan 0.000 0.552 216 N N -0.325 118.243 118.700 -0.219 0.000 2.294 216 N HA 0.188 4.928 4.740 -0.000 0.000 0.186 216 N C 0.502 175.975 175.510 -0.061 0.000 1.107 216 N CA 0.343 53.255 53.050 -0.229 0.000 0.884 216 N CB 0.440 38.642 38.487 -0.475 0.000 1.030 216 N HN 0.039 nan 8.380 nan 0.000 0.482 217 A N 2.401 125.234 122.820 0.022 0.000 2.440 217 A HA 0.270 4.590 4.320 -0.000 0.000 0.251 217 A C -1.266 176.298 177.584 -0.033 0.000 1.089 217 A CA -0.946 51.123 52.037 0.053 0.000 0.779 217 A CB 0.402 19.449 19.000 0.077 0.000 1.022 217 A HN -0.082 nan 8.150 nan 0.000 0.492 218 P HA -0.213 nan 4.420 nan 0.000 0.217 218 P C 1.095 178.367 177.300 -0.047 0.000 1.158 218 P CA 1.412 64.467 63.100 -0.074 0.000 0.887 218 P CB -0.002 31.640 31.700 -0.097 0.000 0.792 219 L N -2.033 119.171 121.223 -0.032 0.000 2.610 219 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 219 L C 0.521 177.380 176.870 -0.017 0.000 1.149 219 L CA 0.189 55.016 54.840 -0.021 0.000 0.872 219 L CB -0.472 41.581 42.059 -0.011 0.000 0.992 219 L HN -0.024 nan 8.230 nan 0.000 0.447 220 R N 1.299 121.787 120.500 -0.020 0.000 3.525 220 R HA -0.174 4.166 4.340 -0.000 0.000 0.276 220 R C -0.246 176.044 176.300 -0.016 0.000 1.116 220 R CA 0.767 56.860 56.100 -0.012 0.000 0.745 220 R CB -2.098 28.201 30.300 -0.002 0.000 1.185 220 R HN 0.652 nan 8.270 nan 0.000 0.454 221 R N -2.579 117.904 120.500 -0.028 0.000 2.692 221 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 221 R C -0.555 175.722 176.300 -0.039 0.000 1.030 221 R CA -0.546 55.532 56.100 -0.036 0.000 0.882 221 R CB 1.000 31.290 30.300 -0.017 0.000 1.250 221 R HN 0.016 nan 8.270 nan 0.000 0.465 222 T N -0.919 113.604 114.554 -0.051 0.000 2.913 222 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 222 T C 0.956 175.657 174.700 0.001 0.000 1.008 222 T CA -0.497 61.581 62.100 -0.037 0.000 1.067 222 T CB 1.285 70.114 68.868 -0.064 0.000 0.996 222 T HN 0.617 nan 8.240 nan 0.000 0.513 223 V N 0.614 120.544 119.914 0.027 0.000 3.133 223 V HA 0.704 4.824 4.120 -0.000 0.000 0.305 223 V C 0.540 176.666 176.094 0.054 0.000 1.084 223 V CA -0.497 61.830 62.300 0.045 0.000 1.089 223 V CB 0.418 32.280 31.823 0.065 0.000 1.073 223 V HN 1.272 nan 8.190 nan 0.000 0.477 224 T N 0.071 114.660 114.554 0.057 0.000 2.949 224 T HA 0.555 4.904 4.350 -0.000 0.000 0.287 224 T C 1.155 175.902 174.700 0.080 0.000 1.034 224 T CA -0.124 62.017 62.100 0.067 0.000 1.018 224 T CB 1.507 70.410 68.868 0.059 0.000 1.135 224 T HN 1.031 nan 8.240 nan 0.000 0.532 225 I N -1.413 119.213 120.570 0.093 0.000 2.361 225 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 225 I C 1.242 177.409 176.117 0.082 0.000 1.133 225 I CA 1.476 62.838 61.300 0.103 0.000 1.413 225 I CB -0.787 37.299 38.000 0.143 0.000 1.073 225 I HN 0.534 nan 8.210 nan 0.000 0.424 226 D N 1.463 121.907 120.400 0.073 0.000 2.144 226 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 226 D C 2.080 178.408 176.300 0.048 0.000 0.978 226 D CA 1.329 55.359 54.000 0.050 0.000 0.833 226 D CB -0.104 40.724 40.800 0.048 0.000 0.961 226 D HN 0.527 nan 8.370 nan 0.000 0.470 227 E N 0.331 120.564 120.200 0.055 0.000 2.047 227 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 227 E C 2.169 178.812 176.600 0.072 0.000 0.987 227 E CA 0.764 57.197 56.400 0.055 0.000 0.799 227 E CB 0.044 29.775 29.700 0.052 0.000 0.752 227 E HN 0.110 nan 8.360 nan 0.000 0.449 228 V N 0.890 120.854 119.914 0.084 0.000 2.515 228 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 228 V C 2.306 178.463 176.094 0.106 0.000 1.058 228 V CA 1.775 64.139 62.300 0.107 0.000 1.064 228 V CB -0.916 30.972 31.823 0.107 0.000 0.675 228 V HN 0.399 nan 8.190 nan 0.000 0.461 229 G N -0.021 108.824 108.800 0.075 0.000 2.440 229 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 229 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 229 G C 1.237 176.171 174.900 0.056 0.000 1.154 229 G CA 1.094 46.224 45.100 0.050 0.000 0.767 229 G HN 0.500 nan 8.290 nan 0.000 0.552 230 D N 0.108 120.542 120.400 0.058 0.000 2.178 230 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 230 D C 2.769 179.134 176.300 0.108 0.000 0.974 230 D CA 0.520 54.556 54.000 0.059 0.000 0.841 230 D CB -0.272 40.551 40.800 0.038 0.000 0.953 230 D HN 0.222 nan 8.370 nan 0.000 0.478 231 V N 1.038 121.042 119.914 0.150 0.000 2.407 231 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 231 V C 2.575 178.879 176.094 0.350 0.000 1.055 231 V CA 1.936 64.394 62.300 0.263 0.000 1.049 231 V CB -1.038 30.980 31.823 0.325 0.000 0.662 231 V HN 0.222 nan 8.190 nan 0.000 0.455 232 G N 0.175 109.121 108.800 0.244 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 1.577 176.550 174.900 0.121 0.000 1.154 232 G CA 1.230 46.451 45.100 0.202 0.000 0.767 232 G HN 0.442 nan 8.290 nan 0.000 0.552 233 L N -0.185 121.077 121.223 0.064 0.000 2.012 233 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 233 L C 2.517 179.378 176.870 -0.014 0.000 1.073 233 L CA 2.112 56.942 54.840 -0.017 0.000 0.748 233 L CB -1.064 40.992 42.059 -0.006 0.000 0.891 233 L HN 0.370 nan 8.230 nan 0.000 0.431 234 Y N -0.420 119.830 120.300 -0.083 0.000 2.081 234 Y HA -0.334 4.216 4.550 -0.000 0.000 0.280 234 Y C 2.188 177.959 175.900 -0.216 0.000 1.163 234 Y CA 2.149 60.142 58.100 -0.180 0.000 1.135 234 Y CB -0.890 37.414 38.460 -0.259 0.000 0.970 234 Y HN 0.224 nan 8.280 nan 0.000 0.498 235 F N -0.130 119.638 119.950 -0.303 0.000 2.234 235 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 235 F C 2.188 177.806 175.800 -0.304 0.000 1.087 235 F CA 1.354 59.117 58.000 -0.394 0.000 1.340 235 F CB -0.541 38.359 39.000 -0.166 0.000 1.031 235 F HN 0.062 nan 8.300 nan 0.000 0.500 236 L N -0.812 120.342 121.223 -0.115 0.000 2.217 236 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 236 L C 1.452 178.165 176.870 -0.262 0.000 1.107 236 L CA 0.374 55.047 54.840 -0.277 0.000 0.783 236 L CB -0.745 40.941 42.059 -0.621 0.000 0.919 236 L HN 0.097 nan 8.230 nan 0.000 0.442 237 S N -1.591 113.969 115.700 -0.234 0.000 2.669 237 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 237 S C 0.624 175.119 174.600 -0.174 0.000 1.225 237 S CA -0.746 57.346 58.200 -0.180 0.000 0.991 237 S CB 1.186 64.303 63.200 -0.137 0.000 0.987 237 S HN 0.045 nan 8.310 nan 0.000 0.552 238 D N 0.421 120.752 120.400 -0.115 0.000 2.348 238 D HA 0.056 4.696 4.640 -0.000 0.000 0.216 238 D C 1.755 177.993 176.300 -0.104 0.000 0.970 238 D CA 0.386 54.328 54.000 -0.095 0.000 0.889 238 D CB -0.360 40.407 40.800 -0.055 0.000 0.912 238 D HN 0.472 nan 8.370 nan 0.000 0.524 239 L N 0.874 122.034 121.223 -0.104 0.000 2.081 239 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 239 L C 1.880 178.678 176.870 -0.120 0.000 1.080 239 L CA 1.398 56.211 54.840 -0.044 0.000 0.754 239 L CB -0.531 41.582 42.059 0.091 0.000 0.893 239 L HN 0.052 nan 8.230 nan 0.000 0.433 240 S N -0.742 114.706 115.700 -0.419 0.000 2.583 240 S HA 0.091 4.561 4.470 -0.000 0.000 0.239 240 S C 1.533 175.982 174.600 -0.252 0.000 0.966 240 S CA -0.688 57.174 58.200 -0.563 0.000 0.973 240 S CB -0.141 62.297 63.200 -1.269 0.000 0.794 240 S HN 0.456 nan 8.310 nan 0.000 0.463 241 R N 1.581 121.994 120.500 -0.146 0.000 2.189 241 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 241 R C 1.614 177.885 176.300 -0.049 0.000 1.092 241 R CA 1.530 57.582 56.100 -0.080 0.000 0.989 241 R CB -0.946 29.320 30.300 -0.056 0.000 0.876 241 R HN 0.522 nan 8.270 nan 0.000 0.457 242 S N 0.019 115.692 115.700 -0.045 0.000 2.603 242 S HA 0.127 4.597 4.470 -0.000 0.000 0.220 242 S C 0.542 175.137 174.600 -0.009 0.000 0.967 242 S CA -0.375 57.813 58.200 -0.020 0.000 0.920 242 S CB 0.331 63.525 63.200 -0.011 0.000 0.773 242 S HN 0.077 nan 8.310 nan 0.000 0.529 243 V N 1.436 121.340 119.914 -0.018 0.000 2.378 243 V HA 0.704 4.824 4.120 -0.000 0.000 0.288 243 V C -0.106 176.027 176.094 0.065 0.000 1.016 243 V CA -0.245 62.072 62.300 0.028 0.000 0.840 243 V CB 1.167 33.004 31.823 0.022 0.000 0.994 243 V HN 0.419 nan 8.190 nan 0.000 0.431 244 T N 2.629 117.217 114.554 0.056 0.000 2.853 244 T HA 0.605 4.955 4.350 -0.000 0.000 0.311 244 T C 0.536 175.249 174.700 0.021 0.000 1.307 244 T CA 0.653 62.777 62.100 0.039 0.000 1.019 244 T CB 1.558 70.434 68.868 0.014 0.000 1.264 244 T HN 1.617 nan 8.240 nan 0.000 0.497 245 G N 1.958 110.756 108.800 -0.002 0.000 2.160 245 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.251 245 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.251 245 G C -0.178 174.719 174.900 -0.006 0.000 1.008 245 G CA 0.799 45.890 45.100 -0.015 0.000 0.724 245 G HN 0.838 nan 8.290 nan 0.000 0.514 246 E N -0.428 119.773 120.200 0.001 0.000 2.179 246 E HA 0.634 4.984 4.350 -0.000 0.000 0.275 246 E C -0.198 176.389 176.600 -0.021 0.000 0.945 246 E CA -0.721 55.698 56.400 0.031 0.000 0.792 246 E CB 1.822 31.600 29.700 0.130 0.000 1.125 246 E HN 0.263 nan 8.360 nan 0.000 0.397 247 V N 4.671 124.576 119.914 -0.016 0.000 2.334 247 V HA 0.279 4.399 4.120 -0.000 0.000 0.281 247 V C -0.874 175.146 176.094 -0.124 0.000 1.016 247 V CA -0.695 61.554 62.300 -0.085 0.000 0.832 247 V CB 0.879 32.641 31.823 -0.102 0.000 0.999 247 V HN 0.680 nan 8.190 nan 0.000 0.439 248 H N 3.385 122.334 119.070 -0.202 0.000 2.539 248 H HA 0.547 5.103 4.556 -0.000 0.000 0.332 248 H C -0.456 174.763 175.328 -0.181 0.000 1.031 248 H CA -0.673 55.318 56.048 -0.094 0.000 1.206 248 H CB 0.776 30.712 29.762 0.291 0.000 1.446 248 H HN 0.750 nan 8.280 nan 0.000 0.496 249 H N 3.222 122.082 119.070 -0.351 0.000 2.723 249 H HA 0.485 5.041 4.556 -0.000 0.000 0.294 249 H C -0.318 174.845 175.328 -0.275 0.000 1.079 249 H CA -0.014 55.857 56.048 -0.294 0.000 1.411 249 H CB 1.060 30.522 29.762 -0.500 0.000 1.439 249 H HN 0.682 nan 8.280 nan 0.000 0.474 250 A N 3.716 126.543 122.820 0.012 0.000 2.937 250 A HA 0.218 4.538 4.320 -0.000 0.000 0.338 250 A C -0.105 177.537 177.584 0.097 0.000 1.273 250 A CA -0.605 51.459 52.037 0.045 0.000 0.937 250 A CB -0.213 18.843 19.000 0.093 0.000 1.133 250 A HN 0.866 nan 8.150 nan 0.000 0.491 251 D N -0.646 119.819 120.400 0.107 0.000 2.672 251 D HA 0.067 4.707 4.640 -0.000 0.000 0.287 251 D C 0.122 176.484 176.300 0.103 0.000 1.559 251 D CA 0.405 54.480 54.000 0.126 0.000 0.796 251 D CB -0.807 40.095 40.800 0.171 0.000 1.181 251 D HN 0.168 nan 8.370 nan 0.000 0.458 252 S N -0.252 115.490 115.700 0.069 0.000 3.561 252 S HA -0.067 4.403 4.470 -0.000 0.000 0.318 252 S C 1.417 176.026 174.600 0.015 0.000 1.181 252 S CA 1.479 59.701 58.200 0.037 0.000 0.916 252 S CB -1.657 61.559 63.200 0.027 0.000 0.966 252 S HN 1.526 nan 8.310 nan 0.000 0.550 253 G N -0.783 108.034 108.800 0.027 0.000 2.155 253 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.257 253 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.257 253 G C 0.346 175.067 174.900 -0.299 0.000 0.983 253 G CA 0.974 46.000 45.100 -0.123 0.000 0.676 253 G HN 0.884 nan 8.290 nan 0.000 0.528 254 Y N 1.804 121.970 120.300 -0.225 0.000 2.207 254 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 254 Y C 2.793 178.398 175.900 -0.493 0.000 1.156 254 Y CA 2.567 60.502 58.100 -0.275 0.000 1.182 254 Y CB -0.209 38.151 38.460 -0.166 0.000 0.979 254 Y HN 0.714 nan 8.280 nan 0.000 0.521 255 H N -0.855 117.791 119.070 -0.706 0.000 2.489 255 H HA -0.108 4.448 4.556 -0.000 0.000 0.295 255 H C 2.031 176.968 175.328 -0.652 0.000 1.082 255 H CA 1.743 57.115 56.048 -1.126 0.000 1.295 255 H CB -1.478 27.528 29.762 -1.261 0.000 1.380 255 H HN 0.417 nan 8.280 nan 0.000 0.548 256 V N -0.650 118.657 119.914 -1.011 0.000 2.970 256 V HA 0.052 4.172 4.120 -0.000 0.000 0.260 256 V C 1.154 177.013 176.094 -0.391 0.000 1.100 256 V CA 0.129 62.089 62.300 -0.567 0.000 1.122 256 V CB -0.564 30.949 31.823 -0.516 0.000 0.721 256 V HN 0.037 nan 8.190 nan 0.000 0.483 257 I N 2.738 122.997 120.570 -0.517 0.000 2.363 257 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 257 I C 1.607 177.582 176.117 -0.238 0.000 1.075 257 I CA 0.572 61.641 61.300 -0.385 0.000 1.333 257 I CB 0.168 37.861 38.000 -0.511 0.000 1.415 257 I HN 0.248 nan 8.210 nan 0.000 0.502 258 G N 6.406 115.138 108.800 -0.113 0.000 2.777 258 G HA2 0.151 4.111 3.960 -0.000 0.000 0.211 258 G HA3 0.151 4.111 3.960 -0.000 0.000 0.211 258 G C 0.527 175.444 174.900 0.027 0.000 1.149 258 G CA 0.150 45.233 45.100 -0.027 0.000 0.785 258 G HN 0.518 nan 8.290 nan 0.000 0.536 259 M N 0.000 119.620 119.600 0.034 0.000 2.572 259 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 259 M CA 0.000 55.362 55.300 0.103 0.000 0.988 259 M CB 0.000 32.640 32.600 0.067 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411