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 2rl3_1_A DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFHLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.295 176.300 -0.008 0.000 1.140 19 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 19 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 20 G N 0.331 109.128 108.800 -0.006 0.000 2.583 20 G HA2 0.462 4.422 3.960 -0.000 0.000 0.215 20 G HA3 0.462 4.422 3.960 -0.000 0.000 0.215 20 G C 0.142 175.043 174.900 0.003 0.000 1.481 20 G CA 0.909 46.007 45.100 -0.002 0.000 0.948 20 G HN 0.790 nan 8.290 nan 0.000 0.511 21 S N -0.934 114.770 115.700 0.007 0.000 2.542 21 S HA 0.682 5.152 4.470 -0.000 0.000 0.293 21 S C -1.017 173.592 174.600 0.015 0.000 1.089 21 S CA -0.858 57.347 58.200 0.008 0.000 0.961 21 S CB 1.278 64.481 63.200 0.006 0.000 1.062 21 S HN 0.303 nan 8.310 nan 0.000 0.483 22 I N 2.752 123.329 120.570 0.012 0.000 2.436 22 I HA 0.402 4.571 4.170 -0.000 0.000 0.289 22 I C -0.473 175.646 176.117 0.003 0.000 1.010 22 I CA -0.583 60.728 61.300 0.018 0.000 1.098 22 I CB 2.364 40.378 38.000 0.023 0.000 1.266 22 I HN 0.472 nan 8.210 nan 0.000 0.434 23 T N 4.098 118.648 114.554 -0.006 0.000 2.807 23 T HA 0.266 4.616 4.350 -0.000 0.000 0.279 23 T C -0.420 174.238 174.700 -0.071 0.000 0.993 23 T CA -0.567 61.512 62.100 -0.035 0.000 0.970 23 T CB 1.741 70.586 68.868 -0.038 0.000 0.950 23 T HN 0.526 nan 8.240 nan 0.000 0.441 24 E N 2.500 122.652 120.200 -0.080 0.000 2.338 24 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 24 E C -0.235 176.246 176.600 -0.199 0.000 1.029 24 E CA -0.371 55.961 56.400 -0.113 0.000 0.872 24 E CB 0.457 30.110 29.700 -0.077 0.000 1.015 24 E HN 0.376 nan 8.360 nan 0.000 0.417 25 N N 2.809 121.309 118.700 -0.333 0.000 2.626 25 N HA 0.034 4.774 4.740 -0.000 0.000 0.249 25 N C 0.182 175.460 175.510 -0.387 0.000 1.021 25 N CA -0.165 52.575 53.050 -0.518 0.000 0.886 25 N CB 1.130 38.932 38.487 -1.141 0.000 1.149 25 N HN 0.507 nan 8.380 nan 0.000 0.517 26 T N -0.963 113.470 114.554 -0.202 0.000 3.051 26 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 26 T C 1.668 176.353 174.700 -0.025 0.000 1.127 26 T CA 1.226 63.275 62.100 -0.084 0.000 1.107 26 T CB -0.176 68.662 68.868 -0.049 0.000 0.898 26 T HN 0.365 nan 8.240 nan 0.000 0.517 27 S N -0.508 115.145 115.700 -0.078 0.000 2.515 27 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 27 S C 1.386 176.146 174.600 0.266 0.000 0.987 27 S CA -0.265 57.969 58.200 0.057 0.000 0.936 27 S CB -0.738 62.489 63.200 0.044 0.000 0.766 27 S HN 0.665 nan 8.310 nan 0.000 0.528 28 W N 2.411 123.797 121.300 0.144 0.000 2.737 28 W HA 0.344 5.004 4.660 -0.000 0.000 0.262 28 W C 1.601 178.308 176.519 0.314 0.000 1.282 28 W CA -0.805 56.674 57.345 0.222 0.000 1.386 28 W CB -1.385 28.269 29.460 0.324 0.000 1.099 28 W HN 0.324 nan 8.180 nan 0.000 0.621 29 N N 1.684 120.631 118.700 0.412 0.000 2.132 29 N HA -0.220 4.519 4.740 -0.000 0.000 0.191 29 N C 1.685 177.401 175.510 0.344 0.000 1.015 29 N CA 2.202 55.452 53.050 0.332 0.000 0.864 29 N CB -0.729 37.843 38.487 0.142 0.000 1.006 29 N HN 0.408 nan 8.380 nan 0.000 0.430 30 K N 0.966 121.512 120.400 0.244 0.000 2.152 30 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 30 K C 1.157 177.836 176.600 0.132 0.000 1.048 30 K CA 1.001 57.384 56.287 0.159 0.000 0.933 30 K CB -0.130 32.436 32.500 0.109 0.000 0.721 30 K HN 0.153 nan 8.250 nan 0.000 0.447 31 E N 0.599 120.880 120.200 0.136 0.000 2.204 31 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 31 E C 1.912 178.457 176.600 -0.092 0.000 0.989 31 E CA 0.960 57.335 56.400 -0.043 0.000 0.824 31 E CB -0.250 29.337 29.700 -0.188 0.000 0.756 31 E HN 0.412 nan 8.360 nan 0.000 0.477 32 F N 1.470 121.463 119.950 0.071 0.000 2.118 32 F HA -0.132 4.394 4.527 -0.000 0.000 0.293 32 F C 2.849 178.678 175.800 0.049 0.000 1.102 32 F CA 1.171 59.218 58.000 0.080 0.000 1.247 32 F CB -0.565 38.501 39.000 0.109 0.000 1.017 32 F HN -0.026 nan 8.300 nan 0.000 0.475 33 S N 0.629 116.482 115.700 0.254 0.000 2.382 33 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 33 S C 2.159 176.809 174.600 0.084 0.000 1.027 33 S CA 0.760 59.045 58.200 0.141 0.000 0.991 33 S CB -1.043 62.224 63.200 0.111 0.000 0.823 33 S HN 0.263 nan 8.310 nan 0.000 0.469 34 A N 1.542 124.401 122.820 0.064 0.000 2.076 34 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 34 A C 2.017 179.604 177.584 0.005 0.000 1.160 34 A CA 1.464 53.514 52.037 0.021 0.000 0.653 34 A CB -0.301 18.698 19.000 -0.003 0.000 0.801 34 A HN 0.527 nan 8.150 nan 0.000 0.455 35 E N -1.855 118.353 120.200 0.013 0.000 2.526 35 E HA 0.380 4.730 4.350 -0.000 0.000 0.208 35 E C 0.599 177.215 176.600 0.026 0.000 0.997 35 E CA 0.550 56.948 56.400 -0.003 0.000 0.961 35 E CB 0.131 29.807 29.700 -0.040 0.000 1.030 35 E HN 0.825 nan 8.360 nan 0.000 0.483 36 A N 0.739 123.591 122.820 0.054 0.000 2.739 36 A HA -0.174 4.146 4.320 -0.000 0.000 0.296 36 A C 0.185 177.817 177.584 0.081 0.000 1.488 36 A CA 0.601 52.675 52.037 0.062 0.000 0.746 36 A CB -2.189 16.834 19.000 0.037 0.000 1.047 36 A HN 0.056 nan 8.150 nan 0.000 0.477 37 V N 0.534 120.530 119.914 0.135 0.000 2.398 37 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 37 V C 0.466 176.697 176.094 0.229 0.000 1.026 37 V CA -0.417 61.988 62.300 0.176 0.000 0.868 37 V CB 1.674 33.618 31.823 0.201 0.000 0.982 37 V HN 0.610 nan 8.190 nan 0.000 0.443 38 N N 3.383 122.160 118.700 0.129 0.000 2.414 38 N HA 0.686 5.426 4.740 -0.000 0.000 0.256 38 N C 0.187 175.717 175.510 0.034 0.000 1.029 38 N CA -0.014 53.075 53.050 0.064 0.000 0.948 38 N CB 1.457 39.955 38.487 0.019 0.000 1.102 38 N HN 0.954 nan 8.380 nan 0.000 0.496 39 G N 0.266 109.064 108.800 -0.003 0.000 2.489 39 G HA2 0.482 4.442 3.960 -0.000 0.000 0.305 39 G HA3 0.482 4.442 3.960 -0.000 0.000 0.305 39 G C -2.010 172.765 174.900 -0.209 0.000 1.311 39 G CA -0.355 44.688 45.100 -0.096 0.000 0.813 39 G HN 0.408 nan 8.290 nan 0.000 0.480 40 V N -0.419 119.373 119.914 -0.204 0.000 2.932 40 V HA 0.802 4.922 4.120 -0.000 0.000 0.307 40 V C -1.943 174.295 176.094 0.241 0.000 1.147 40 V CA -0.879 61.395 62.300 -0.044 0.000 0.951 40 V CB 1.907 33.704 31.823 -0.043 0.000 1.031 40 V HN 0.986 nan 8.190 nan 0.000 0.426 41 F N 5.652 125.837 119.950 0.391 0.000 2.493 41 F HA 0.806 5.332 4.527 -0.000 0.000 0.329 41 F C -0.698 175.368 175.800 0.444 0.000 1.126 41 F CA -0.681 57.620 58.000 0.502 0.000 0.937 41 F CB 2.000 41.353 39.000 0.588 0.000 1.146 41 F HN 0.312 nan 8.300 nan 0.000 0.442 42 V N 7.159 126.969 119.914 -0.174 0.000 2.487 42 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 42 V C -1.214 174.648 176.094 -0.387 0.000 1.028 42 V CA -0.726 61.518 62.300 -0.094 0.000 0.860 42 V CB 1.572 33.426 31.823 0.050 0.000 0.991 42 V HN 0.638 nan 8.190 nan 0.000 0.427 43 L N 6.058 127.204 121.223 -0.128 0.000 2.410 43 L HA 0.824 5.164 4.340 -0.000 0.000 0.270 43 L C -0.945 176.040 176.870 0.193 0.000 0.983 43 L CA 0.091 54.914 54.840 -0.028 0.000 0.822 43 L CB 1.759 43.843 42.059 0.042 0.000 1.285 43 L HN 0.782 nan 8.230 nan 0.000 0.409 44 c N 3.987 122.723 118.600 0.226 0.000 2.381 44 c HA 0.505 5.075 4.570 -0.000 0.000 0.328 44 c C -0.234 173.978 174.090 0.203 0.000 1.190 44 c CA -1.248 55.215 56.329 0.223 0.000 1.369 44 c CB 1.090 43.729 42.510 0.215 0.000 2.029 44 c HN 0.854 nan 8.230 nan 0.000 0.448 45 K N 2.205 122.688 120.400 0.138 0.000 2.249 45 K HA 0.435 4.754 4.320 -0.000 0.000 0.280 45 K C 0.826 177.348 176.600 -0.130 0.000 1.033 45 K CA 0.361 56.576 56.287 -0.120 0.000 0.946 45 K CB 0.476 32.972 32.500 -0.006 0.000 1.005 45 K HN 0.882 nan 8.250 nan 0.000 0.469 46 S N 0.705 116.236 115.700 -0.281 0.000 1.794 46 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 46 S C -0.067 174.588 174.600 0.092 0.000 0.924 46 S CA 1.765 59.891 58.200 -0.123 0.000 1.546 46 S CB -1.618 61.540 63.200 -0.070 0.000 2.033 46 S HN 1.052 nan 8.310 nan 0.000 0.543 47 S N -0.462 115.321 115.700 0.137 0.000 2.615 47 S HA 0.618 5.088 4.470 -0.000 0.000 0.268 47 S C 0.390 175.033 174.600 0.071 0.000 1.146 47 S CA 0.349 58.626 58.200 0.127 0.000 0.818 47 S CB 1.296 64.516 63.200 0.034 0.000 1.111 47 S HN 1.073 nan 8.310 nan 0.000 0.465 48 S N 0.428 116.101 115.700 -0.044 0.000 2.603 48 S HA 0.048 4.518 4.470 -0.000 0.000 0.229 48 S C 1.235 175.829 174.600 -0.010 0.000 0.972 48 S CA 0.405 58.584 58.200 -0.035 0.000 0.935 48 S CB -0.649 62.488 63.200 -0.106 0.000 0.769 48 S HN 0.687 nan 8.310 nan 0.000 0.536 49 K N 1.561 121.958 120.400 -0.005 0.000 2.103 49 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 49 K C 0.778 177.386 176.600 0.013 0.000 1.048 49 K CA 1.328 57.615 56.287 0.001 0.000 0.930 49 K CB -0.159 32.341 32.500 0.000 0.000 0.716 49 K HN 0.621 nan 8.250 nan 0.000 0.444 50 S N -0.554 115.163 115.700 0.028 0.000 2.575 50 S HA 0.453 4.922 4.470 -0.000 0.000 0.278 50 S C -0.579 174.059 174.600 0.063 0.000 1.139 50 S CA -1.238 56.984 58.200 0.037 0.000 0.954 50 S CB 1.449 64.668 63.200 0.030 0.000 1.054 50 S HN 0.115 nan 8.310 nan 0.000 0.483 51 c N 2.301 120.940 118.600 0.065 0.000 2.562 51 c HA 1.015 5.585 4.570 -0.000 0.000 0.332 51 c C 0.712 174.858 174.090 0.094 0.000 1.201 51 c CA -0.391 55.996 56.329 0.097 0.000 1.803 51 c CB 1.060 43.623 42.510 0.088 0.000 2.328 51 c HN 1.182 nan 8.230 nan 0.000 0.500 52 A N 0.909 123.820 122.820 0.152 0.000 2.356 52 A HA 0.919 5.239 4.320 -0.000 0.000 0.323 52 A C -0.440 177.266 177.584 0.203 0.000 1.119 52 A CA -0.272 51.821 52.037 0.093 0.000 0.790 52 A CB 1.582 20.606 19.000 0.041 0.000 1.273 52 A HN 0.880 nan 8.150 nan 0.000 0.452 53 T N -0.563 114.025 114.554 0.057 0.000 2.853 53 T HA 0.324 4.674 4.350 -0.000 0.000 0.311 53 T C 0.484 175.244 174.700 0.100 0.000 1.307 53 T CA -0.061 62.178 62.100 0.232 0.000 1.019 53 T CB 1.037 70.000 68.868 0.158 0.000 1.264 53 T HN 0.802 nan 8.240 nan 0.000 0.497 54 N N 1.553 120.423 118.700 0.284 0.000 2.416 54 N HA 0.021 4.761 4.740 -0.000 0.000 0.177 54 N C -0.198 175.293 175.510 -0.032 0.000 1.036 54 N CA 0.461 53.573 53.050 0.103 0.000 0.901 54 N CB 0.343 38.895 38.487 0.108 0.000 0.976 54 N HN 0.596 nan 8.380 nan 0.000 0.444 55 D N 0.121 120.511 120.400 -0.017 0.000 2.478 55 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 55 D C 0.928 177.223 176.300 -0.008 0.000 1.364 55 D CA -0.419 53.554 54.000 -0.046 0.000 0.987 55 D CB 1.367 42.109 40.800 -0.097 0.000 1.328 55 D HN -0.120 nan 8.370 nan 0.000 0.584 56 L N 2.236 123.452 121.223 -0.011 0.000 2.017 56 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 56 L C 2.528 179.401 176.870 0.005 0.000 1.073 56 L CA 1.605 56.445 54.840 0.001 0.000 0.745 56 L CB -0.365 41.689 42.059 -0.008 0.000 0.894 56 L HN 0.434 nan 8.230 nan 0.000 0.432 57 A N 0.038 122.856 122.820 -0.003 0.000 1.858 57 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 57 A C 2.434 180.026 177.584 0.013 0.000 1.190 57 A CA 1.793 53.830 52.037 0.000 0.000 0.617 57 A CB -0.616 18.380 19.000 -0.007 0.000 0.827 57 A HN 0.303 nan 8.150 nan 0.000 0.443 58 R N -0.533 119.977 120.500 0.016 0.000 2.120 58 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 58 R C 2.266 178.613 176.300 0.078 0.000 1.123 58 R CA 1.146 57.275 56.100 0.049 0.000 0.975 58 R CB -0.380 29.932 30.300 0.021 0.000 0.866 58 R HN 0.481 nan 8.270 nan 0.000 0.446 59 A N -0.307 122.549 122.820 0.060 0.000 1.948 59 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 59 A C 1.933 179.574 177.584 0.094 0.000 1.177 59 A CA 2.052 54.139 52.037 0.084 0.000 0.636 59 A CB -0.218 18.825 19.000 0.073 0.000 0.815 59 A HN 0.345 nan 8.150 nan 0.000 0.449 60 S N -1.445 114.293 115.700 0.064 0.000 2.540 60 S HA 0.155 4.625 4.470 -0.000 0.000 0.218 60 S C 0.636 175.251 174.600 0.026 0.000 0.977 60 S CA -0.324 57.905 58.200 0.048 0.000 0.918 60 S CB -0.002 63.213 63.200 0.024 0.000 0.806 60 S HN 0.595 nan 8.310 nan 0.000 0.496 61 K N 2.630 123.045 120.400 0.025 0.000 2.401 61 K HA 0.061 4.381 4.320 -0.000 0.000 0.278 61 K C -0.471 176.046 176.600 -0.139 0.000 1.018 61 K CA 0.255 56.492 56.287 -0.085 0.000 0.981 61 K CB 0.408 32.851 32.500 -0.094 0.000 0.933 61 K HN 0.199 nan 8.250 nan 0.000 0.477 62 E N 3.141 123.181 120.200 -0.266 0.000 2.197 62 E HA 0.202 4.552 4.350 -0.000 0.000 0.281 62 E C -1.209 175.182 176.600 -0.347 0.000 0.995 62 E CA -0.571 55.743 56.400 -0.142 0.000 0.808 62 E CB 0.985 30.644 29.700 -0.068 0.000 1.093 62 E HN 0.410 nan 8.360 nan 0.000 0.394 63 Y N 0.543 120.974 120.300 0.218 0.000 2.605 63 Y HA 0.288 4.838 4.550 -0.000 0.000 0.343 63 Y C 0.158 176.264 175.900 0.344 0.000 1.036 63 Y CA -1.082 57.155 58.100 0.228 0.000 1.065 63 Y CB 1.108 39.657 38.460 0.148 0.000 1.288 63 Y HN 0.349 nan 8.280 nan 0.000 0.481 64 L N 4.756 126.249 121.223 0.450 0.000 2.601 64 L HA -0.040 4.300 4.340 -0.000 0.000 0.277 64 L C -1.334 175.874 176.870 0.563 0.000 1.219 64 L CA -0.728 54.337 54.840 0.376 0.000 0.915 64 L CB 0.583 42.803 42.059 0.267 0.000 1.160 64 L HN 0.522 nan 8.230 nan 0.000 0.494 65 P HA -0.103 nan 4.420 nan 0.000 0.225 65 P C 0.854 178.271 177.300 0.195 0.000 1.156 65 P CA 1.167 64.382 63.100 0.192 0.000 0.787 65 P CB 0.249 32.083 31.700 0.224 0.000 0.802 66 A N 0.530 123.510 122.820 0.265 0.000 5.568 66 A HA -0.299 4.021 4.320 -0.000 0.000 0.322 66 A C 1.907 179.653 177.584 0.270 0.000 1.802 66 A CA 2.191 54.355 52.037 0.211 0.000 0.727 66 A CB -2.382 16.765 19.000 0.245 0.000 1.362 66 A HN 0.225 nan 8.150 nan 0.000 0.396 67 S N 0.329 116.164 115.700 0.225 0.000 2.547 67 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 67 S C 1.865 176.502 174.600 0.063 0.000 0.980 67 S CA 1.820 60.109 58.200 0.149 0.000 0.941 67 S CB -0.765 62.512 63.200 0.129 0.000 0.763 67 S HN 1.548 nan 8.310 nan 0.000 0.532 68 T N -0.662 113.923 114.554 0.052 0.000 2.929 68 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 68 T C 1.375 176.056 174.700 -0.031 0.000 1.085 68 T CA 0.586 62.658 62.100 -0.046 0.000 1.125 68 T CB -0.640 68.070 68.868 -0.264 0.000 0.874 68 T HN 0.356 nan 8.240 nan 0.000 0.494 69 F N 2.176 122.061 119.950 -0.109 0.000 2.408 69 F HA 0.195 4.722 4.527 -0.000 0.000 0.300 69 F C 2.029 177.614 175.800 -0.360 0.000 1.090 69 F CA 0.386 58.257 58.000 -0.215 0.000 1.427 69 F CB -0.309 38.579 39.000 -0.186 0.000 1.070 69 F HN 0.097 nan 8.300 nan 0.000 0.549 70 K N 0.170 120.286 120.400 -0.473 0.000 2.280 70 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 70 K C 1.994 178.231 176.600 -0.605 0.000 1.047 70 K CA 1.417 57.210 56.287 -0.825 0.000 0.942 70 K CB -0.174 31.729 32.500 -0.994 0.000 0.739 70 K HN 0.374 nan 8.250 nan 0.000 0.457 71 I N 1.602 121.953 120.570 -0.364 0.000 2.090 71 I HA -0.210 3.960 4.170 -0.000 0.000 0.236 71 I C -0.802 175.215 176.117 -0.166 0.000 1.064 71 I CA 1.146 62.362 61.300 -0.140 0.000 1.324 71 I CB -1.390 36.678 38.000 0.113 0.000 1.044 71 I HN 0.069 nan 8.210 nan 0.000 0.399 72 P HA -0.175 nan 4.420 nan 0.000 0.217 72 P C 1.122 178.189 177.300 -0.389 0.000 1.150 72 P CA 1.794 64.702 63.100 -0.321 0.000 0.832 72 P CB -0.377 30.822 31.700 -0.836 0.000 0.787 73 N N -0.170 118.068 118.700 -0.770 0.000 2.104 73 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 73 N C 1.858 177.330 175.510 -0.063 0.000 1.024 73 N CA 1.123 53.919 53.050 -0.423 0.000 0.853 73 N CB -0.223 38.007 38.487 -0.427 0.000 1.008 73 N HN -0.007 nan 8.380 nan 0.000 0.424 74 A N 1.079 123.891 122.820 -0.014 0.000 1.873 74 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 74 A C 2.081 179.695 177.584 0.050 0.000 1.186 74 A CA 0.961 53.088 52.037 0.151 0.000 0.616 74 A CB -0.621 18.469 19.000 0.150 0.000 0.823 74 A HN 0.309 nan 8.150 nan 0.000 0.442 75 I N -0.326 120.249 120.570 0.009 0.000 2.163 75 I HA -0.279 3.890 4.170 -0.000 0.000 0.243 75 I C 2.291 178.392 176.117 -0.026 0.000 1.085 75 I CA 1.501 62.811 61.300 0.017 0.000 1.347 75 I CB -0.420 37.598 38.000 0.031 0.000 1.044 75 I HN 0.285 nan 8.210 nan 0.000 0.408 76 I N 0.840 121.369 120.570 -0.068 0.000 2.226 76 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 76 I C 2.728 178.716 176.117 -0.216 0.000 1.100 76 I CA 1.565 62.677 61.300 -0.314 0.000 1.374 76 I CB -0.931 36.907 38.000 -0.270 0.000 1.057 76 I HN 0.257 nan 8.210 nan 0.000 0.413 77 G N 1.104 109.857 108.800 -0.078 0.000 2.469 77 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 77 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 77 G C 1.721 176.609 174.900 -0.020 0.000 1.150 77 G CA 0.733 45.818 45.100 -0.025 0.000 0.763 77 G HN 0.269 nan 8.290 nan 0.000 0.561 78 L N -0.188 121.025 121.223 -0.016 0.000 2.044 78 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 78 L C 2.964 179.815 176.870 -0.032 0.000 1.075 78 L CA 0.896 55.731 54.840 -0.008 0.000 0.747 78 L CB -0.281 41.782 42.059 0.005 0.000 0.903 78 L HN 0.100 nan 8.230 nan 0.000 0.435 79 E N -0.107 120.045 120.200 -0.081 0.000 2.110 79 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 79 E C 2.125 178.703 176.600 -0.036 0.000 0.988 79 E CA 1.903 58.258 56.400 -0.075 0.000 0.804 79 E CB -0.265 29.305 29.700 -0.216 0.000 0.745 79 E HN 0.550 nan 8.360 nan 0.000 0.458 80 T N -3.201 111.309 114.554 -0.073 0.000 3.148 80 T HA 0.228 4.577 4.350 -0.000 0.000 0.253 80 T C 1.492 176.200 174.700 0.013 0.000 1.134 80 T CA 0.754 62.853 62.100 -0.001 0.000 1.051 80 T CB 0.210 69.075 68.868 -0.004 0.000 0.959 80 T HN 0.229 nan 8.240 nan 0.000 0.525 81 G N 0.595 109.396 108.800 0.003 0.000 2.168 81 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.263 81 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.263 81 G C 0.897 175.804 174.900 0.012 0.000 0.977 81 G CA 0.314 45.419 45.100 0.008 0.000 0.659 81 G HN 0.518 nan 8.290 nan 0.000 0.533 82 V N 0.369 120.292 119.914 0.015 0.000 2.407 82 V HA 0.056 4.176 4.120 -0.000 0.000 0.248 82 V C 1.721 177.844 176.094 0.048 0.000 1.055 82 V CA 1.874 64.191 62.300 0.028 0.000 1.049 82 V CB -0.152 31.686 31.823 0.024 0.000 0.662 82 V HN 0.514 nan 8.190 nan 0.000 0.455 83 I N 1.085 121.688 120.570 0.054 0.000 2.304 83 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 83 I C 1.251 177.378 176.117 0.016 0.000 1.018 83 I CA -0.444 60.903 61.300 0.079 0.000 1.260 83 I CB 1.361 39.446 38.000 0.142 0.000 1.390 83 I HN 0.115 nan 8.210 nan 0.000 0.475 84 K N 5.029 125.416 120.400 -0.022 0.000 2.032 84 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 84 K C 0.258 176.837 176.600 -0.034 0.000 1.048 84 K CA 1.332 57.600 56.287 -0.031 0.000 0.927 84 K CB -0.480 31.991 32.500 -0.048 0.000 0.712 84 K HN 0.848 nan 8.250 nan 0.000 0.441 85 N N -1.442 117.227 118.700 -0.052 0.000 3.387 85 N HA -0.058 4.682 4.740 -0.000 0.000 0.294 85 N C 0.146 175.599 175.510 -0.096 0.000 1.519 85 N CA -0.535 52.474 53.050 -0.069 0.000 0.875 85 N CB 0.376 38.818 38.487 -0.076 0.000 1.657 85 N HN -0.100 nan 8.380 nan 0.000 0.527 86 E N -0.842 119.250 120.200 -0.180 0.000 2.347 86 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 86 E C -0.228 176.257 176.600 -0.193 0.000 1.008 86 E CA 1.192 57.471 56.400 -0.201 0.000 0.852 86 E CB -0.378 29.165 29.700 -0.262 0.000 0.783 86 E HN 0.636 nan 8.360 nan 0.000 0.505 87 H N 0.768 119.820 119.070 -0.031 0.000 2.505 87 H HA 0.213 4.769 4.556 -0.000 0.000 0.289 87 H C 0.127 175.387 175.328 -0.114 0.000 1.052 87 H CA -0.283 55.735 56.048 -0.049 0.000 1.156 87 H CB -0.022 29.718 29.762 -0.036 0.000 1.507 87 H HN 0.307 nan 8.280 nan 0.000 0.548 88 Q N 1.354 121.091 119.800 -0.104 0.000 2.330 88 Q HA 0.189 4.529 4.340 -0.000 0.000 0.279 88 Q C -0.654 175.070 176.000 -0.460 0.000 1.024 88 Q CA -0.087 55.528 55.803 -0.313 0.000 0.900 88 Q CB 0.749 29.201 28.738 -0.477 0.000 1.221 88 Q HN 0.011 nan 8.270 nan 0.000 0.396 89 V N 5.505 125.175 119.914 -0.408 0.000 2.394 89 V HA 0.299 4.418 4.120 -0.000 0.000 0.282 89 V C -0.737 175.105 176.094 -0.420 0.000 1.031 89 V CA -0.496 61.621 62.300 -0.304 0.000 0.881 89 V CB 0.855 32.618 31.823 -0.101 0.000 0.982 89 V HN 0.627 nan 8.190 nan 0.000 0.451 90 F N 4.112 124.062 119.950 -0.001 0.000 2.350 90 F HA 0.432 4.959 4.527 -0.000 0.000 0.365 90 F C 0.854 176.681 175.800 0.044 0.000 1.122 90 F CA -0.643 57.350 58.000 -0.011 0.000 1.139 90 F CB 0.626 39.582 39.000 -0.072 0.000 1.220 90 F HN 0.306 nan 8.300 nan 0.000 0.499 91 K N 2.490 122.990 120.400 0.167 0.000 2.298 91 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 91 K C -0.559 176.193 176.600 0.255 0.000 1.032 91 K CA -0.610 55.778 56.287 0.168 0.000 0.958 91 K CB 1.083 33.636 32.500 0.087 0.000 0.978 91 K HN 0.583 nan 8.250 nan 0.000 0.472 92 W N 4.794 126.136 121.300 0.070 0.000 2.272 92 W HA 0.027 4.687 4.660 -0.000 0.000 0.318 92 W C 0.481 177.033 176.519 0.054 0.000 1.255 92 W CA -0.603 56.785 57.345 0.071 0.000 1.200 92 W CB 0.526 30.034 29.460 0.080 0.000 1.170 92 W HN 0.671 nan 8.180 nan 0.000 0.549 93 D N 2.560 122.808 120.400 -0.255 0.000 2.340 93 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 93 D C 1.622 177.501 176.300 -0.701 0.000 1.039 93 D CA 0.546 54.338 54.000 -0.346 0.000 0.866 93 D CB -0.267 40.453 40.800 -0.135 0.000 0.913 93 D HN 0.765 nan 8.370 nan 0.000 0.523 94 G N 0.018 107.805 108.800 -1.689 0.000 2.176 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 94 G C 0.180 174.608 174.900 -0.788 0.000 0.979 94 G CA 0.078 44.139 45.100 -1.732 0.000 0.641 94 G HN 0.337 nan 8.290 nan 0.000 0.530 95 K N 0.939 121.119 120.400 -0.366 0.000 2.144 95 K HA 0.468 4.788 4.320 -0.000 0.000 0.270 95 K C -2.449 174.385 176.600 0.390 0.000 1.005 95 K CA -2.194 54.124 56.287 0.052 0.000 0.932 95 K CB 0.752 33.281 32.500 0.047 0.000 1.021 95 K HN 0.013 nan 8.250 nan 0.000 0.462 96 P HA 0.025 nan 4.420 nan 0.000 0.261 96 P C -0.394 177.076 177.300 0.283 0.000 1.173 96 P CA 0.560 63.830 63.100 0.283 0.000 0.760 96 P CB 0.469 32.267 31.700 0.164 0.000 0.783 97 R N 2.054 122.706 120.500 0.254 0.000 2.854 97 R HA 0.601 4.940 4.340 -0.000 0.000 0.271 97 R C 1.082 177.456 176.300 0.123 0.000 0.996 97 R CA -0.838 55.419 56.100 0.261 0.000 0.961 97 R CB 1.512 32.012 30.300 0.333 0.000 1.182 97 R HN 0.339 nan 8.270 nan 0.000 0.479 98 A N 1.847 124.755 122.820 0.147 0.000 2.067 98 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 98 A C 0.577 177.920 177.584 -0.401 0.000 1.158 98 A CA 1.137 53.126 52.037 -0.080 0.000 0.661 98 A CB -0.014 19.015 19.000 0.048 0.000 0.801 98 A HN 0.496 nan 8.150 nan 0.000 0.452 99 M N -1.900 117.225 119.600 -0.791 0.000 2.465 99 M HA 0.288 4.768 4.480 -0.000 0.000 0.316 99 M C 0.578 176.562 176.300 -0.527 0.000 1.121 99 M CA -0.462 54.353 55.300 -0.809 0.000 0.934 99 M CB 2.209 33.987 32.600 -1.370 0.000 1.692 99 M HN 0.099 nan 8.290 nan 0.000 0.444 100 K N 1.379 121.575 120.400 -0.339 0.000 2.152 100 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 100 K C 1.794 178.248 176.600 -0.243 0.000 1.048 100 K CA 1.952 58.094 56.287 -0.243 0.000 0.933 100 K CB 0.169 32.569 32.500 -0.166 0.000 0.721 100 K HN 0.770 nan 8.250 nan 0.000 0.447 101 Q N -0.949 118.706 119.800 -0.242 0.000 2.436 101 Q HA -0.137 4.202 4.340 -0.000 0.000 0.209 101 Q C 0.666 176.700 176.000 0.057 0.000 0.965 101 Q CA 0.697 56.437 55.803 -0.105 0.000 0.910 101 Q CB 0.005 28.706 28.738 -0.062 0.000 0.980 101 Q HN 0.345 nan 8.270 nan 0.000 0.491 102 W N 1.571 122.774 121.300 -0.162 0.000 3.197 102 W HA 0.251 4.911 4.660 -0.000 0.000 0.274 102 W C -0.005 176.265 176.519 -0.414 0.000 1.297 102 W CA -0.464 56.773 57.345 -0.181 0.000 1.662 102 W CB 0.156 29.554 29.460 -0.104 0.000 1.106 102 W HN 0.195 nan 8.180 nan 0.000 0.663 103 E N 2.046 121.967 120.200 -0.464 0.000 2.110 103 E HA 0.201 4.551 4.350 -0.000 0.000 0.300 103 E C 0.360 176.233 176.600 -1.210 0.000 1.278 103 E CA 0.040 55.583 56.400 -1.428 0.000 1.365 103 E CB -0.286 28.629 29.700 -1.309 0.000 1.283 103 E HN 0.190 nan 8.360 nan 0.000 0.490 104 R N -0.535 119.624 120.500 -0.568 0.000 2.765 104 R HA 0.252 4.592 4.340 -0.000 0.000 0.277 104 R C -1.616 174.765 176.300 0.135 0.000 1.028 104 R CA -1.059 55.012 56.100 -0.049 0.000 0.860 104 R CB 0.489 30.764 30.300 -0.042 0.000 1.270 104 R HN -0.158 nan 8.270 nan 0.000 0.484 105 D N 1.112 121.631 120.400 0.198 0.000 2.414 105 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 105 D C -0.288 176.099 176.300 0.146 0.000 1.129 105 D CA 0.315 54.426 54.000 0.184 0.000 0.885 105 D CB 0.824 41.710 40.800 0.144 0.000 1.198 105 D HN 0.322 nan 8.370 nan 0.000 0.437 106 L N 0.852 122.182 121.223 0.178 0.000 2.422 106 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 106 L C 0.725 177.742 176.870 0.246 0.000 0.984 106 L CA -0.894 54.058 54.840 0.187 0.000 0.819 106 L CB 2.236 44.400 42.059 0.176 0.000 1.330 106 L HN 0.383 nan 8.230 nan 0.000 0.410 107 T N -1.500 113.170 114.554 0.195 0.000 2.770 107 T HA 0.205 4.554 4.350 -0.000 0.000 0.281 107 T C 0.900 175.801 174.700 0.336 0.000 0.981 107 T CA -0.522 61.700 62.100 0.204 0.000 0.955 107 T CB 0.913 69.866 68.868 0.142 0.000 1.060 107 T HN 0.464 nan 8.240 nan 0.000 0.531 108 L N 0.327 121.764 121.223 0.357 0.000 2.017 108 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 108 L C 2.914 179.928 176.870 0.240 0.000 1.073 108 L CA 1.869 56.933 54.840 0.374 0.000 0.745 108 L CB -1.053 41.191 42.059 0.308 0.000 0.894 108 L HN 0.850 nan 8.230 nan 0.000 0.432 109 R N -0.787 119.824 120.500 0.185 0.000 2.081 109 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 109 R C 2.178 178.560 176.300 0.138 0.000 1.131 109 R CA 1.458 57.644 56.100 0.143 0.000 0.960 109 R CB -0.807 29.559 30.300 0.111 0.000 0.856 109 R HN 0.540 nan 8.270 nan 0.000 0.436 110 G N -0.001 108.885 108.800 0.143 0.000 2.433 110 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.216 110 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.216 110 G C 1.541 176.522 174.900 0.134 0.000 1.186 110 G CA 0.831 46.008 45.100 0.129 0.000 0.779 110 G HN 0.489 nan 8.290 nan 0.000 0.543 111 A N 0.609 123.514 122.820 0.141 0.000 1.940 111 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 111 A C 2.429 180.136 177.584 0.205 0.000 1.176 111 A CA 1.443 53.546 52.037 0.110 0.000 0.631 111 A CB -0.370 18.587 19.000 -0.071 0.000 0.814 111 A HN 0.410 nan 8.150 nan 0.000 0.446 112 I N -0.649 120.057 120.570 0.226 0.000 2.142 112 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 112 I C 2.690 178.862 176.117 0.092 0.000 1.078 112 I CA 1.275 62.646 61.300 0.117 0.000 1.343 112 I CB -0.380 37.679 38.000 0.098 0.000 1.046 112 I HN 0.323 nan 8.210 nan 0.000 0.405 113 Q N 0.264 120.130 119.800 0.110 0.000 2.124 113 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 113 Q C 2.235 178.314 176.000 0.131 0.000 0.977 113 Q CA 1.782 57.650 55.803 0.109 0.000 0.850 113 Q CB -0.587 28.208 28.738 0.095 0.000 0.901 113 Q HN 0.620 nan 8.270 nan 0.000 0.429 114 V N -3.369 116.638 119.914 0.156 0.000 3.649 114 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 114 V C 0.554 176.839 176.094 0.318 0.000 1.281 114 V CA 0.331 62.774 62.300 0.238 0.000 1.143 114 V CB 0.054 32.048 31.823 0.284 0.000 0.892 114 V HN 0.169 nan 8.190 nan 0.000 0.441 115 S N 0.779 116.578 115.700 0.165 0.000 3.697 115 S HA -0.170 4.299 4.470 -0.000 0.000 0.388 115 S C 0.649 175.135 174.600 -0.190 0.000 0.941 115 S CA 0.482 58.732 58.200 0.084 0.000 1.247 115 S CB -1.550 61.777 63.200 0.212 0.000 0.904 115 S HN 1.818 nan 8.310 nan 0.000 0.518 116 A N 1.329 123.930 122.820 -0.365 0.000 2.906 116 A HA 0.491 4.811 4.320 -0.000 0.000 0.289 116 A C 1.438 178.530 177.584 -0.821 0.000 1.675 116 A CA 0.037 51.436 52.037 -1.064 0.000 1.372 116 A CB -0.113 18.568 19.000 -0.531 0.000 1.091 116 A HN 0.622 nan 8.150 nan 0.000 0.579 117 V N 3.803 123.014 119.914 -1.172 0.000 2.233 117 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 117 V C 0.084 175.980 176.094 -0.330 0.000 1.063 117 V CA 2.875 64.849 62.300 -0.543 0.000 1.032 117 V CB -1.302 30.287 31.823 -0.391 0.000 0.645 117 V HN 0.731 nan 8.190 nan 0.000 0.446 118 P HA -0.071 nan 4.420 nan 0.000 0.220 118 P C 1.847 179.062 177.300 -0.141 0.000 1.148 118 P CA 1.196 64.222 63.100 -0.124 0.000 0.803 118 P CB -0.067 31.639 31.700 0.010 0.000 0.782 119 V N -0.782 118.977 119.914 -0.257 0.000 2.295 119 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 119 V C 2.404 178.183 176.094 -0.525 0.000 1.049 119 V CA 1.867 63.919 62.300 -0.414 0.000 1.024 119 V CB -1.432 30.018 31.823 -0.622 0.000 0.648 119 V HN -0.060 nan 8.190 nan 0.000 0.447 120 F N 0.053 119.817 119.950 -0.310 0.000 2.259 120 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 120 F C 2.570 178.277 175.800 -0.155 0.000 1.088 120 F CA 1.224 59.074 58.000 -0.250 0.000 1.358 120 F CB -0.494 38.357 39.000 -0.248 0.000 1.040 120 F HN 0.143 nan 8.300 nan 0.000 0.505 121 Q N -0.333 119.478 119.800 0.018 0.000 2.096 121 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 121 Q C 2.168 178.171 176.000 0.005 0.000 0.982 121 Q CA 1.808 57.624 55.803 0.023 0.000 0.850 121 Q CB -0.333 28.421 28.738 0.026 0.000 0.901 121 Q HN 0.297 nan 8.270 nan 0.000 0.422 122 Q N 0.933 120.713 119.800 -0.034 0.000 2.119 122 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 122 Q C 1.747 177.735 176.000 -0.020 0.000 0.972 122 Q CA 1.333 57.126 55.803 -0.017 0.000 0.847 122 Q CB -0.180 28.547 28.738 -0.018 0.000 0.903 122 Q HN 0.415 nan 8.270 nan 0.000 0.433 123 I N 0.129 120.652 120.570 -0.078 0.000 2.163 123 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 123 I C 2.197 178.326 176.117 0.020 0.000 1.085 123 I CA 1.189 62.455 61.300 -0.057 0.000 1.347 123 I CB -0.553 37.350 38.000 -0.162 0.000 1.044 123 I HN 0.299 nan 8.210 nan 0.000 0.408 124 A N 0.718 123.568 122.820 0.051 0.000 1.902 124 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 124 A C 2.388 180.036 177.584 0.107 0.000 1.181 124 A CA 1.553 53.657 52.037 0.113 0.000 0.623 124 A CB -0.586 18.486 19.000 0.120 0.000 0.818 124 A HN 0.324 nan 8.150 nan 0.000 0.443 125 R N -0.392 120.154 120.500 0.076 0.000 2.081 125 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 125 R C 2.123 178.459 176.300 0.060 0.000 1.131 125 R CA 1.684 57.826 56.100 0.070 0.000 0.960 125 R CB -0.317 30.015 30.300 0.053 0.000 0.856 125 R HN 0.689 nan 8.270 nan 0.000 0.436 126 E N 0.058 120.287 120.200 0.048 0.000 2.107 126 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 126 E C 2.076 178.705 176.600 0.048 0.000 0.982 126 E CA 0.973 57.398 56.400 0.042 0.000 0.809 126 E CB 0.057 29.778 29.700 0.034 0.000 0.756 126 E HN 0.076 nan 8.360 nan 0.000 0.459 127 V N 0.646 120.594 119.914 0.056 0.000 2.255 127 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 127 V C 1.227 177.366 176.094 0.075 0.000 1.051 127 V CA 1.596 63.935 62.300 0.064 0.000 1.018 127 V CB -1.158 30.709 31.823 0.074 0.000 0.641 127 V HN 0.560 nan 8.190 nan 0.000 0.445 128 G N 0.034 108.884 108.800 0.083 0.000 2.746 128 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.685 128 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.685 128 G C 0.533 175.476 174.900 0.071 0.000 1.350 128 G CA 0.133 45.276 45.100 0.071 0.000 0.837 128 G HN 0.465 nan 8.290 nan 0.000 0.564 129 E N -0.109 120.120 120.200 0.049 0.000 2.072 129 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 129 E C 2.477 179.075 176.600 -0.005 0.000 0.985 129 E CA 2.143 58.552 56.400 0.016 0.000 0.801 129 E CB -0.493 29.207 29.700 -0.001 0.000 0.750 129 E HN 0.653 nan 8.360 nan 0.000 0.452 130 V N 1.933 121.849 119.914 0.003 0.000 2.255 130 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 130 V C 2.811 178.904 176.094 -0.002 0.000 1.051 130 V CA 2.444 64.739 62.300 -0.010 0.000 1.018 130 V CB -0.670 31.150 31.823 -0.006 0.000 0.641 130 V HN 0.238 nan 8.190 nan 0.000 0.445 131 R N -0.970 119.555 120.500 0.042 0.000 2.075 131 R HA -0.159 4.180 4.340 -0.000 0.000 0.232 131 R C 2.276 178.667 176.300 0.151 0.000 1.126 131 R CA 1.787 57.950 56.100 0.105 0.000 0.963 131 R CB -0.471 29.928 30.300 0.165 0.000 0.858 131 R HN 0.400 nan 8.270 nan 0.000 0.435 132 M N 1.185 120.849 119.600 0.107 0.000 2.065 132 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 132 M C 2.263 178.574 176.300 0.018 0.000 1.069 132 M CA 1.853 57.214 55.300 0.101 0.000 1.110 132 M CB -0.291 32.369 32.600 0.100 0.000 1.328 132 M HN -0.053 nan 8.290 nan 0.000 0.405 133 Q N 0.241 120.011 119.800 -0.048 0.000 2.061 133 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 133 Q C 2.066 178.009 176.000 -0.095 0.000 0.984 133 Q CA 2.536 58.285 55.803 -0.089 0.000 0.846 133 Q CB -0.427 28.255 28.738 -0.093 0.000 0.902 133 Q HN 0.613 nan 8.270 nan 0.000 0.421 134 K N -1.210 119.120 120.400 -0.116 0.000 2.020 134 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 134 K C 1.929 178.323 176.600 -0.344 0.000 1.050 134 K CA 1.834 57.984 56.287 -0.228 0.000 0.929 134 K CB -0.364 31.957 32.500 -0.299 0.000 0.714 134 K HN 0.309 nan 8.250 nan 0.000 0.443 135 Y N 0.984 121.116 120.300 -0.280 0.000 2.200 135 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 135 Y C 2.065 177.567 175.900 -0.664 0.000 1.137 135 Y CA 1.116 58.860 58.100 -0.593 0.000 1.163 135 Y CB -0.117 37.969 38.460 -0.624 0.000 0.988 135 Y HN 0.031 nan 8.280 nan 0.000 0.518 136 L N -0.273 120.854 121.223 -0.161 0.000 2.131 136 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 136 L C 2.171 179.064 176.870 0.039 0.000 1.092 136 L CA 1.535 56.378 54.840 0.005 0.000 0.759 136 L CB -0.510 41.600 42.059 0.085 0.000 0.903 136 L HN 0.222 nan 8.230 nan 0.000 0.435 137 K N 0.224 120.597 120.400 -0.046 0.000 2.025 137 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 137 K C 2.156 178.754 176.600 -0.003 0.000 1.049 137 K CA 1.137 57.411 56.287 -0.022 0.000 0.933 137 K CB -0.025 32.440 32.500 -0.058 0.000 0.714 137 K HN 0.192 nan 8.250 nan 0.000 0.438 138 K N 0.004 120.351 120.400 -0.089 0.000 2.063 138 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 138 K C 1.695 178.441 176.600 0.245 0.000 1.048 138 K CA 1.273 57.552 56.287 -0.013 0.000 0.928 138 K CB -0.085 32.320 32.500 -0.158 0.000 0.713 138 K HN 0.061 nan 8.250 nan 0.000 0.442 139 F N 1.086 121.140 119.950 0.172 0.000 2.780 139 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 139 F C 0.779 176.721 175.800 0.236 0.000 1.146 139 F CA -0.173 57.986 58.000 0.264 0.000 1.428 139 F CB -0.691 38.532 39.000 0.372 0.000 1.115 139 F HN -0.181 nan 8.300 nan 0.000 0.583 140 S N -0.228 115.659 115.700 0.312 0.000 3.559 140 S HA -0.305 4.165 4.470 -0.000 0.000 0.369 140 S C -0.116 174.598 174.600 0.189 0.000 0.987 140 S CA 0.122 58.437 58.200 0.190 0.000 1.187 140 S CB -2.537 60.742 63.200 0.132 0.000 0.914 140 S HN 0.489 nan 8.310 nan 0.000 0.480 141 Y N 2.364 122.725 120.300 0.101 0.000 2.600 141 Y HA 0.442 4.992 4.550 -0.000 0.000 0.351 141 Y C 1.164 177.076 175.900 0.019 0.000 1.042 141 Y CA 1.107 59.213 58.100 0.010 0.000 1.333 141 Y CB -0.305 38.155 38.460 -0.001 0.000 1.172 141 Y HN 0.696 nan 8.280 nan 0.000 0.517 142 G N 4.735 113.392 108.800 -0.238 0.000 2.564 142 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.273 142 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.273 142 G C 0.677 175.565 174.900 -0.019 0.000 1.242 142 G CA 0.388 45.400 45.100 -0.148 0.000 0.951 142 G HN 0.907 nan 8.290 nan 0.000 0.564 143 N N 0.948 119.652 118.700 0.006 0.000 2.521 143 N HA 0.019 4.758 4.740 -0.000 0.000 0.188 143 N C 1.161 176.681 175.510 0.018 0.000 1.146 143 N CA 1.456 54.512 53.050 0.010 0.000 0.893 143 N CB -0.153 38.337 38.487 0.004 0.000 0.975 143 N HN 1.065 nan 8.380 nan 0.000 0.451 144 Q N -1.576 118.255 119.800 0.052 0.000 2.480 144 Q HA -0.215 4.124 4.340 -0.000 0.000 0.265 144 Q C -0.969 175.009 176.000 -0.037 0.000 1.072 144 Q CA 0.704 56.531 55.803 0.041 0.000 1.018 144 Q CB -1.945 26.810 28.738 0.029 0.000 1.433 144 Q HN 0.461 nan 8.270 nan 0.000 0.513 145 N N 1.185 119.859 118.700 -0.043 0.000 2.437 145 N HA 0.303 5.042 4.740 -0.000 0.000 0.259 145 N C 0.199 175.595 175.510 -0.189 0.000 0.983 145 N CA -0.406 52.592 53.050 -0.087 0.000 0.937 145 N CB 0.708 39.173 38.487 -0.036 0.000 1.122 145 N HN 0.420 nan 8.380 nan 0.000 0.499 146 I N 0.010 120.386 120.570 -0.323 0.000 3.914 146 I HA 0.345 4.514 4.170 -0.000 0.000 0.333 146 I C 0.155 176.086 176.117 -0.311 0.000 1.449 146 I CA -0.529 60.363 61.300 -0.681 0.000 1.135 146 I CB 0.098 37.446 38.000 -1.087 0.000 1.073 146 I HN 0.085 nan 8.210 nan 0.000 0.401 147 S N 2.040 117.669 115.700 -0.119 0.000 2.558 147 S HA 0.412 4.881 4.470 -0.000 0.000 0.288 147 S C 1.194 175.831 174.600 0.061 0.000 1.318 147 S CA 0.936 59.123 58.200 -0.022 0.000 1.056 147 S CB 0.792 63.984 63.200 -0.013 0.000 0.853 147 S HN 0.869 nan 8.310 nan 0.000 0.505 148 G N 1.203 110.050 108.800 0.077 0.000 2.273 148 G HA2 0.307 4.267 3.960 -0.000 0.000 0.162 148 G HA3 0.307 4.267 3.960 -0.000 0.000 0.162 148 G C 0.334 175.303 174.900 0.114 0.000 1.006 148 G CA -0.184 44.973 45.100 0.095 0.000 0.704 148 G HN 1.669 nan 8.290 nan 0.000 0.487 149 G N -1.043 107.844 108.800 0.144 0.000 3.055 149 G HA2 0.259 4.219 3.960 -0.000 0.000 0.685 149 G HA3 0.259 4.219 3.960 -0.000 0.000 0.685 149 G C 0.400 175.457 174.900 0.261 0.000 1.212 149 G CA -0.034 45.153 45.100 0.145 0.000 0.822 149 G HN 1.248 nan 8.290 nan 0.000 0.610 150 I N 1.062 121.772 120.570 0.232 0.000 2.423 150 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 150 I C 2.103 178.369 176.117 0.249 0.000 1.151 150 I CA 2.518 64.018 61.300 0.334 0.000 1.421 150 I CB 0.021 38.139 38.000 0.196 0.000 1.079 150 I HN 0.654 nan 8.210 nan 0.000 0.431 151 D N -0.482 119.988 120.400 0.116 0.000 2.349 151 D HA -0.040 4.600 4.640 -0.000 0.000 0.214 151 D C 1.254 177.561 176.300 0.011 0.000 1.063 151 D CA 0.353 54.381 54.000 0.046 0.000 0.847 151 D CB -0.309 40.524 40.800 0.056 0.000 0.933 151 D HN 0.591 nan 8.370 nan 0.000 0.513 152 K N -0.287 120.080 120.400 -0.054 0.000 2.608 152 K HA 0.084 4.403 4.320 -0.000 0.000 0.209 152 K C 0.818 177.302 176.600 -0.193 0.000 1.369 152 K CA -0.384 55.810 56.287 -0.155 0.000 1.029 152 K CB -0.874 31.578 32.500 -0.080 0.000 1.139 152 K HN 0.056 nan 8.250 nan 0.000 0.623 153 F N 2.656 122.625 119.950 0.031 0.000 2.269 153 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 153 F C 2.203 177.962 175.800 -0.069 0.000 1.082 153 F CA 1.213 59.193 58.000 -0.035 0.000 1.360 153 F CB -0.994 37.971 39.000 -0.059 0.000 1.041 153 F HN 0.154 nan 8.300 nan 0.000 0.512 154 H N 0.215 118.934 119.070 -0.585 0.000 2.535 154 H HA 0.176 4.732 4.556 -0.000 0.000 0.273 154 H C 1.549 176.797 175.328 -0.132 0.000 0.983 154 H CA 1.068 56.896 56.048 -0.366 0.000 1.238 154 H CB -0.668 28.663 29.762 -0.719 0.000 1.412 154 H HN 0.467 nan 8.280 nan 0.000 0.562 155 L N 0.280 121.124 121.223 -0.632 0.000 2.388 155 L HA 0.111 4.450 4.340 -0.000 0.000 0.209 155 L C 1.716 178.483 176.870 -0.172 0.000 1.061 155 L CA 1.090 55.682 54.840 -0.414 0.000 0.834 155 L CB 0.198 41.959 42.059 -0.497 0.000 1.029 155 L HN 0.314 nan 8.230 nan 0.000 0.473 156 E N -0.659 119.462 120.200 -0.131 0.000 2.702 156 E HA 0.209 4.559 4.350 -0.000 0.000 0.225 156 E C 0.885 177.486 176.600 0.002 0.000 0.942 156 E CA 0.123 56.495 56.400 -0.047 0.000 1.210 156 E CB 0.334 30.006 29.700 -0.047 0.000 1.143 156 E HN 0.135 nan 8.360 nan 0.000 0.544 157 G N 0.981 109.798 108.800 0.029 0.000 2.714 157 G HA2 0.075 4.034 3.960 -0.000 0.000 0.197 157 G HA3 0.075 4.034 3.960 -0.000 0.000 0.197 157 G C 0.603 175.550 174.900 0.077 0.000 1.449 157 G CA -0.143 45.003 45.100 0.078 0.000 1.065 157 G HN -0.013 nan 8.290 nan 0.000 0.575 158 Q N -0.952 118.899 119.800 0.085 0.000 2.282 158 Q HA 0.218 4.558 4.340 -0.000 0.000 0.206 158 Q C 0.370 176.410 176.000 0.067 0.000 0.878 158 Q CA -0.484 55.353 55.803 0.056 0.000 0.944 158 Q CB 0.228 28.982 28.738 0.026 0.000 1.100 158 Q HN 0.252 nan 8.270 nan 0.000 0.509 159 L N 2.308 123.601 121.223 0.115 0.000 2.410 159 L HA 0.164 4.503 4.340 -0.000 0.000 0.273 159 L C -0.506 176.451 176.870 0.145 0.000 1.152 159 L CA 0.605 55.526 54.840 0.135 0.000 0.855 159 L CB 0.336 42.529 42.059 0.224 0.000 1.129 159 L HN -0.120 nan 8.230 nan 0.000 0.463 160 R N 6.159 126.731 120.500 0.120 0.000 2.651 160 R HA 0.615 4.955 4.340 -0.000 0.000 0.278 160 R C -1.398 174.955 176.300 0.088 0.000 1.010 160 R CA -0.659 55.514 56.100 0.122 0.000 0.896 160 R CB 1.918 32.248 30.300 0.050 0.000 1.211 160 R HN 0.799 nan 8.270 nan 0.000 0.456 161 I N 0.351 121.009 120.570 0.147 0.000 2.827 161 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 161 I C -0.364 175.919 176.117 0.276 0.000 1.235 161 I CA -0.398 60.925 61.300 0.037 0.000 1.021 161 I CB 2.412 40.233 38.000 -0.299 0.000 1.259 161 I HN 0.793 nan 8.210 nan 0.000 0.427 162 S N 4.808 120.625 115.700 0.195 0.000 2.713 162 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 162 S C 0.936 175.774 174.600 0.398 0.000 1.161 162 S CA 0.021 58.410 58.200 0.316 0.000 0.999 162 S CB 1.761 65.047 63.200 0.144 0.000 1.039 162 S HN 0.841 nan 8.310 nan 0.000 0.548 163 A N 1.080 124.159 122.820 0.433 0.000 1.933 163 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 163 A C 2.116 179.825 177.584 0.209 0.000 1.175 163 A CA 1.584 53.867 52.037 0.410 0.000 0.628 163 A CB -1.365 17.820 19.000 0.308 0.000 0.814 163 A HN 0.797 nan 8.150 nan 0.000 0.444 164 V N 0.612 120.612 119.914 0.144 0.000 2.287 164 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 164 V C 2.355 178.478 176.094 0.048 0.000 1.053 164 V CA 2.400 64.748 62.300 0.080 0.000 1.027 164 V CB -1.044 30.814 31.823 0.058 0.000 0.646 164 V HN 0.788 nan 8.190 nan 0.000 0.447 165 N N -0.932 117.790 118.700 0.037 0.000 2.166 165 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 165 N C 1.986 177.484 175.510 -0.021 0.000 1.019 165 N CA 0.836 53.877 53.050 -0.015 0.000 0.856 165 N CB 0.026 38.471 38.487 -0.069 0.000 0.993 165 N HN 0.499 nan 8.380 nan 0.000 0.426 166 Q N 0.315 120.109 119.800 -0.009 0.000 2.061 166 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 166 Q C 2.431 178.472 176.000 0.067 0.000 0.984 166 Q CA 1.871 57.681 55.803 0.011 0.000 0.846 166 Q CB -0.491 28.246 28.738 -0.001 0.000 0.902 166 Q HN 0.506 nan 8.270 nan 0.000 0.421 167 V N -1.339 118.599 119.914 0.040 0.000 2.407 167 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 167 V C 1.821 177.821 176.094 -0.156 0.000 1.055 167 V CA 1.834 64.123 62.300 -0.017 0.000 1.049 167 V CB -0.764 31.081 31.823 0.038 0.000 0.662 167 V HN 0.210 nan 8.190 nan 0.000 0.455 168 E N 0.233 120.376 120.200 -0.095 0.000 2.077 168 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 168 E C 1.918 178.441 176.600 -0.128 0.000 0.989 168 E CA 1.686 58.005 56.400 -0.135 0.000 0.800 168 E CB -0.343 29.326 29.700 -0.051 0.000 0.746 168 E HN 0.712 nan 8.360 nan 0.000 0.452 169 F N 1.407 121.257 119.950 -0.167 0.000 2.102 169 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 169 F C 1.861 177.530 175.800 -0.218 0.000 1.105 169 F CA 1.247 59.161 58.000 -0.143 0.000 1.239 169 F CB -0.136 38.840 39.000 -0.040 0.000 0.991 169 F HN -0.099 nan 8.300 nan 0.000 0.474 170 L N 0.197 121.255 121.223 -0.275 0.000 2.083 170 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 170 L C 2.556 179.026 176.870 -0.666 0.000 1.083 170 L CA 1.822 56.425 54.840 -0.395 0.000 0.752 170 L CB -0.851 41.197 42.059 -0.018 0.000 0.899 170 L HN 0.281 nan 8.230 nan 0.000 0.433 171 E N -0.003 119.690 120.200 -0.846 0.000 2.077 171 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 171 E C 2.230 178.466 176.600 -0.607 0.000 0.989 171 E CA 1.514 57.214 56.400 -1.168 0.000 0.800 171 E CB 0.128 29.035 29.700 -1.321 0.000 0.746 171 E HN 0.378 nan 8.360 nan 0.000 0.452 172 S N 0.932 116.330 115.700 -0.503 0.000 2.370 172 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 172 S C 1.854 176.183 174.600 -0.451 0.000 1.033 172 S CA 1.108 59.072 58.200 -0.392 0.000 1.011 172 S CB -0.389 62.617 63.200 -0.324 0.000 0.852 172 S HN 0.276 nan 8.310 nan 0.000 0.457 173 L N 1.058 121.901 121.223 -0.634 0.000 1.970 173 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 173 L C 2.044 178.618 176.870 -0.494 0.000 1.071 173 L CA 1.957 56.438 54.840 -0.598 0.000 0.751 173 L CB -1.202 40.431 42.059 -0.710 0.000 0.889 173 L HN 0.373 nan 8.230 nan 0.000 0.432 174 Y N -0.001 119.830 120.300 -0.782 0.000 2.139 174 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 174 Y C 2.057 177.733 175.900 -0.373 0.000 1.179 174 Y CA 2.210 59.882 58.100 -0.713 0.000 1.161 174 Y CB -0.383 37.623 38.460 -0.756 0.000 0.970 174 Y HN 0.259 nan 8.280 nan 0.000 0.511 175 L N 0.766 121.778 121.223 -0.353 0.000 2.591 175 L HA -0.039 4.300 4.340 -0.000 0.000 0.228 175 L C 0.304 177.013 176.870 -0.269 0.000 1.133 175 L CA 0.536 55.189 54.840 -0.311 0.000 0.880 175 L CB -0.472 41.492 42.059 -0.159 0.000 1.033 175 L HN 0.316 nan 8.230 nan 0.000 0.450 176 N N 0.489 119.020 118.700 -0.281 0.000 2.725 176 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 176 N C 0.585 175.999 175.510 -0.160 0.000 1.103 176 N CA 0.929 53.855 53.050 -0.208 0.000 0.707 176 N CB -1.057 37.330 38.487 -0.167 0.000 1.043 176 N HN 0.479 nan 8.380 nan 0.000 0.553 177 K N 0.057 120.351 120.400 -0.178 0.000 2.374 177 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 177 K C 0.921 177.465 176.600 -0.094 0.000 1.023 177 K CA 0.022 56.235 56.287 -0.122 0.000 1.103 177 K CB 0.473 32.901 32.500 -0.120 0.000 0.848 177 K HN 0.218 nan 8.250 nan 0.000 0.528 178 L N 1.223 122.362 121.223 -0.140 0.000 2.473 178 L HA 0.025 4.365 4.340 -0.000 0.000 0.268 178 L C 0.479 177.408 176.870 0.098 0.000 1.215 178 L CA -0.078 54.722 54.840 -0.067 0.000 0.823 178 L CB 0.784 42.654 42.059 -0.315 0.000 1.099 178 L HN -0.032 nan 8.230 nan 0.000 0.483 179 S N 1.987 117.867 115.700 0.299 0.000 4.120 179 S HA 0.472 4.941 4.470 -0.000 0.000 0.215 179 S C 0.040 174.866 174.600 0.376 0.000 1.347 179 S CA -0.330 58.044 58.200 0.289 0.000 0.889 179 S CB -0.521 62.827 63.200 0.247 0.000 1.585 179 S HN 0.624 nan 8.310 nan 0.000 0.447 180 A N 1.639 124.593 122.820 0.224 0.000 2.601 180 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 180 A C 0.008 177.639 177.584 0.078 0.000 1.075 180 A CA -0.943 51.201 52.037 0.179 0.000 0.671 180 A CB 0.485 19.584 19.000 0.164 0.000 1.277 180 A HN 0.573 nan 8.150 nan 0.000 0.417 181 S N 0.452 116.184 115.700 0.054 0.000 2.568 181 S HA 0.177 4.647 4.470 -0.000 0.000 0.282 181 S C 1.009 175.605 174.600 -0.007 0.000 1.338 181 S CA 0.597 58.809 58.200 0.020 0.000 1.045 181 S CB 0.902 64.112 63.200 0.016 0.000 0.873 181 S HN 0.950 nan 8.310 nan 0.000 0.516 182 K N 1.440 121.827 120.400 -0.021 0.000 2.044 182 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 182 K C 2.159 178.737 176.600 -0.036 0.000 1.049 182 K CA 1.935 58.197 56.287 -0.042 0.000 0.927 182 K CB -0.395 32.078 32.500 -0.044 0.000 0.713 182 K HN 0.886 nan 8.250 nan 0.000 0.443 183 E N 0.291 120.477 120.200 -0.023 0.000 2.065 183 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 183 E C 1.620 178.208 176.600 -0.019 0.000 1.016 183 E CA 1.858 58.246 56.400 -0.020 0.000 0.818 183 E CB -0.079 29.611 29.700 -0.016 0.000 0.749 183 E HN 0.365 nan 8.360 nan 0.000 0.453 184 N N 0.274 118.966 118.700 -0.014 0.000 2.244 184 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 184 N C 1.823 177.323 175.510 -0.017 0.000 1.016 184 N CA 1.064 54.108 53.050 -0.010 0.000 0.866 184 N CB -0.208 38.278 38.487 -0.002 0.000 0.980 184 N HN 0.366 nan 8.380 nan 0.000 0.430 185 Q N 0.421 120.199 119.800 -0.037 0.000 2.079 185 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 185 Q C 2.186 178.166 176.000 -0.033 0.000 0.974 185 Q CA 0.820 56.583 55.803 -0.067 0.000 0.840 185 Q CB -0.124 28.543 28.738 -0.119 0.000 0.898 185 Q HN 0.325 nan 8.270 nan 0.000 0.430 186 L N 0.349 121.558 121.223 -0.024 0.000 2.012 186 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 186 L C 2.335 179.229 176.870 0.040 0.000 1.073 186 L CA 1.122 55.967 54.840 0.010 0.000 0.748 186 L CB -0.516 41.542 42.059 -0.002 0.000 0.891 186 L HN 0.244 nan 8.230 nan 0.000 0.431 187 I N -0.798 119.784 120.570 0.020 0.000 2.151 187 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 187 I C 2.438 178.592 176.117 0.062 0.000 1.080 187 I CA 1.366 62.682 61.300 0.026 0.000 1.339 187 I CB -0.342 37.658 38.000 -0.000 0.000 1.039 187 I HN 0.028 nan 8.210 nan 0.000 0.409 188 V N 0.572 120.522 119.914 0.061 0.000 2.358 188 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 188 V C 2.400 178.578 176.094 0.141 0.000 1.047 188 V CA 1.737 64.088 62.300 0.085 0.000 1.035 188 V CB -0.682 31.170 31.823 0.049 0.000 0.658 188 V HN 0.371 nan 8.190 nan 0.000 0.452 189 K N -0.060 120.441 120.400 0.167 0.000 2.063 189 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 189 K C 2.252 179.049 176.600 0.329 0.000 1.048 189 K CA 1.963 58.430 56.287 0.300 0.000 0.928 189 K CB -0.186 32.479 32.500 0.274 0.000 0.713 189 K HN 0.554 nan 8.250 nan 0.000 0.442 190 E N 0.546 120.874 120.200 0.213 0.000 2.110 190 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 190 E C 1.778 178.449 176.600 0.117 0.000 0.988 190 E CA 0.996 57.495 56.400 0.165 0.000 0.804 190 E CB -0.030 29.738 29.700 0.113 0.000 0.745 190 E HN 0.329 nan 8.360 nan 0.000 0.458 191 A N 0.487 123.378 122.820 0.118 0.000 2.125 191 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 191 A C 1.931 179.567 177.584 0.086 0.000 1.156 191 A CA 0.746 52.845 52.037 0.104 0.000 0.671 191 A CB -0.300 18.772 19.000 0.120 0.000 0.794 191 A HN 0.314 nan 8.150 nan 0.000 0.459 192 L N -0.165 121.118 121.223 0.101 0.000 2.592 192 L HA 0.086 4.426 4.340 -0.000 0.000 0.227 192 L C 0.059 176.888 176.870 -0.068 0.000 1.127 192 L CA -0.372 54.498 54.840 0.050 0.000 0.884 192 L CB 0.161 42.259 42.059 0.064 0.000 1.065 192 L HN 0.042 nan 8.230 nan 0.000 0.457 193 V N 0.953 120.780 119.914 -0.145 0.000 2.540 193 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 193 V C 1.408 177.413 176.094 -0.148 0.000 1.024 193 V CA 1.210 63.299 62.300 -0.352 0.000 1.105 193 V CB 0.807 32.444 31.823 -0.311 0.000 0.938 193 V HN 0.488 nan 8.190 nan 0.000 0.482 194 T N 0.520 115.003 114.554 -0.118 0.000 2.958 194 T HA 0.275 4.624 4.350 -0.000 0.000 0.256 194 T C 0.262 174.974 174.700 0.020 0.000 0.983 194 T CA -0.065 62.040 62.100 0.009 0.000 0.924 194 T CB 0.473 69.417 68.868 0.127 0.000 1.136 194 T HN 0.622 nan 8.240 nan 0.000 0.506 195 E N 0.285 120.484 120.200 -0.002 0.000 2.304 195 E HA 0.621 4.971 4.350 -0.000 0.000 0.277 195 E C -1.972 174.597 176.600 -0.052 0.000 0.898 195 E CA -0.895 55.513 56.400 0.013 0.000 0.764 195 E CB 2.071 31.843 29.700 0.120 0.000 1.216 195 E HN 0.350 nan 8.360 nan 0.000 0.419 196 A N 2.818 125.573 122.820 -0.109 0.000 2.330 196 A HA 0.874 5.193 4.320 -0.000 0.000 0.313 196 A C -1.010 176.417 177.584 -0.262 0.000 1.124 196 A CA -0.024 51.915 52.037 -0.163 0.000 0.774 196 A CB 1.445 20.380 19.000 -0.109 0.000 1.198 196 A HN 0.611 nan 8.150 nan 0.000 0.465 197 A N 3.220 125.779 122.820 -0.435 0.000 2.485 197 A HA 0.885 5.205 4.320 -0.000 0.000 0.292 197 A C -2.160 175.239 177.584 -0.308 0.000 1.147 197 A CA -1.639 50.109 52.037 -0.482 0.000 0.750 197 A CB 0.491 18.906 19.000 -0.976 0.000 1.331 197 A HN 0.445 nan 8.150 nan 0.000 0.419 198 P HA -0.172 nan 4.420 nan 0.000 0.215 198 P C 0.455 177.718 177.300 -0.061 0.000 1.157 198 P CA 1.952 64.994 63.100 -0.097 0.000 0.874 198 P CB 0.210 31.874 31.700 -0.059 0.000 0.790 199 E N -2.426 117.739 120.200 -0.057 0.000 2.472 199 E HA 0.098 4.448 4.350 -0.000 0.000 0.196 199 E C 0.188 176.898 176.600 0.183 0.000 1.033 199 E CA 0.066 56.513 56.400 0.078 0.000 0.886 199 E CB -0.362 29.425 29.700 0.145 0.000 0.944 199 E HN 0.485 nan 8.360 nan 0.000 0.492 200 Y N -1.908 118.415 120.300 0.039 0.000 2.609 200 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 200 Y C -1.630 174.292 175.900 0.037 0.000 1.129 200 Y CA -1.937 56.193 58.100 0.051 0.000 1.040 200 Y CB 0.924 39.411 38.460 0.046 0.000 1.310 200 Y HN -0.155 nan 8.280 nan 0.000 0.460 201 L N 2.816 124.191 121.223 0.254 0.000 2.381 201 L HA 0.752 5.091 4.340 -0.000 0.000 0.274 201 L C -1.388 175.582 176.870 0.166 0.000 0.988 201 L CA -0.830 54.085 54.840 0.124 0.000 0.824 201 L CB 2.041 44.165 42.059 0.107 0.000 1.263 201 L HN 0.701 nan 8.230 nan 0.000 0.410 202 V N 4.258 124.222 119.914 0.084 0.000 2.394 202 V HA 0.403 4.522 4.120 -0.000 0.000 0.282 202 V C -0.750 175.193 176.094 -0.252 0.000 1.031 202 V CA -0.622 61.697 62.300 0.032 0.000 0.881 202 V CB 1.211 33.141 31.823 0.178 0.000 0.982 202 V HN 0.680 nan 8.190 nan 0.000 0.451 203 H N 2.345 121.115 119.070 -0.500 0.000 2.481 203 H HA 0.747 5.303 4.556 -0.000 0.000 0.333 203 H C 0.092 175.076 175.328 -0.574 0.000 1.066 203 H CA -0.118 55.499 56.048 -0.719 0.000 1.209 203 H CB 1.658 30.422 29.762 -1.663 0.000 1.445 203 H HN 0.825 nan 8.280 nan 0.000 0.488 204 S N 2.203 117.809 115.700 -0.157 0.000 2.596 204 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 204 S C -1.258 173.396 174.600 0.089 0.000 1.155 204 S CA -1.106 57.052 58.200 -0.071 0.000 0.827 204 S CB 2.699 65.988 63.200 0.149 0.000 1.130 204 S HN 0.440 nan 8.310 nan 0.000 0.467 205 K N 0.996 121.476 120.400 0.134 0.000 2.535 205 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 205 K C -0.629 176.209 176.600 0.398 0.000 0.942 205 K CA -0.067 56.355 56.287 0.225 0.000 0.798 205 K CB 1.913 34.474 32.500 0.101 0.000 1.267 205 K HN 1.016 nan 8.250 nan 0.000 0.434 206 T N -0.174 114.631 114.554 0.418 0.000 2.902 206 T HA 0.844 5.194 4.350 -0.000 0.000 0.280 206 T C 0.349 175.264 174.700 0.358 0.000 0.992 206 T CA -0.553 61.817 62.100 0.451 0.000 1.015 206 T CB 1.562 70.623 68.868 0.322 0.000 1.044 206 T HN 0.612 nan 8.240 nan 0.000 0.520 207 G N 0.048 109.123 108.800 0.458 0.000 2.696 207 G HA2 0.598 4.558 3.960 -0.000 0.000 0.295 207 G HA3 0.598 4.558 3.960 -0.000 0.000 0.295 207 G C -2.121 173.126 174.900 0.579 0.000 1.398 207 G CA -0.775 44.604 45.100 0.465 0.000 0.920 207 G HN 0.723 nan 8.290 nan 0.000 0.492 208 F N 1.848 121.971 119.950 0.288 0.000 2.839 208 F HA 0.435 4.962 4.527 -0.000 0.000 0.344 208 F C 0.926 176.832 175.800 0.177 0.000 1.242 208 F CA -1.172 56.957 58.000 0.215 0.000 1.091 208 F CB 1.728 40.823 39.000 0.159 0.000 1.374 208 F HN 0.535 nan 8.300 nan 0.000 0.553 209 S N 3.240 118.982 115.700 0.072 0.000 2.461 209 S HA 0.568 5.038 4.470 -0.000 0.000 0.228 209 S C 0.897 175.258 174.600 -0.399 0.000 1.005 209 S CA 0.621 58.765 58.200 -0.094 0.000 0.942 209 S CB -0.402 62.830 63.200 0.053 0.000 0.776 209 S HN 1.959 nan 8.310 nan 0.000 0.514 210 G N -0.004 108.267 108.800 -0.882 0.000 2.347 210 G HA2 0.079 4.039 3.960 -0.000 0.000 0.341 210 G HA3 0.079 4.039 3.960 -0.000 0.000 0.341 210 G C 0.178 174.915 174.900 -0.272 0.000 1.287 210 G CA -0.126 44.503 45.100 -0.785 0.000 0.984 210 G HN 1.028 nan 8.290 nan 0.000 0.526 211 V N -1.127 118.753 119.914 -0.057 0.000 3.506 211 V HA 0.546 4.666 4.120 -0.000 0.000 0.263 211 V C 2.238 178.372 176.094 0.067 0.000 1.203 211 V CA 1.596 63.966 62.300 0.117 0.000 1.133 211 V CB -0.711 31.197 31.823 0.141 0.000 0.802 211 V HN 2.849 nan 8.190 nan 0.000 0.459 212 G N 1.930 110.743 108.800 0.022 0.000 2.596 212 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.334 212 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.334 212 G C 0.357 175.276 174.900 0.031 0.000 1.351 212 G CA 1.934 47.048 45.100 0.024 0.000 0.965 212 G HN 1.439 nan 8.290 nan 0.000 0.533 213 T N -3.450 111.123 114.554 0.033 0.000 2.870 213 T HA 0.689 5.039 4.350 -0.000 0.000 0.277 213 T C 1.123 175.844 174.700 0.035 0.000 1.000 213 T CA 0.465 62.583 62.100 0.031 0.000 0.982 213 T CB 1.864 70.746 68.868 0.024 0.000 1.249 213 T HN 0.511 nan 8.240 nan 0.000 0.589 214 E N 0.668 120.886 120.200 0.030 0.000 2.077 214 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 214 E C 2.351 178.968 176.600 0.029 0.000 0.989 214 E CA 1.851 58.268 56.400 0.029 0.000 0.800 214 E CB -0.289 29.425 29.700 0.024 0.000 0.746 214 E HN 0.778 nan 8.360 nan 0.000 0.452 215 S N 0.296 116.011 115.700 0.026 0.000 2.496 215 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 215 S C 1.001 175.619 174.600 0.030 0.000 0.996 215 S CA 0.097 58.312 58.200 0.025 0.000 0.927 215 S CB 0.174 63.386 63.200 0.020 0.000 0.774 215 S HN -0.023 nan 8.310 nan 0.000 0.524 216 N N 2.341 121.061 118.700 0.034 0.000 2.750 216 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 216 N C -3.178 172.361 175.510 0.048 0.000 1.408 216 N CA -1.892 51.182 53.050 0.041 0.000 0.780 216 N CB 1.203 39.711 38.487 0.035 0.000 1.191 216 N HN 0.122 nan 8.380 nan 0.000 0.511 217 P HA 0.197 nan 4.420 nan 0.000 0.272 217 P C 0.635 177.977 177.300 0.071 0.000 1.240 217 P CA -0.068 63.068 63.100 0.060 0.000 0.791 217 P CB 0.881 32.613 31.700 0.053 0.000 0.978 218 G N -0.324 108.528 108.800 0.086 0.000 2.588 218 G HA2 0.425 4.385 3.960 -0.000 0.000 0.278 218 G HA3 0.425 4.385 3.960 -0.000 0.000 0.278 218 G C -0.888 174.066 174.900 0.090 0.000 1.307 218 G CA -0.415 44.742 45.100 0.095 0.000 1.016 218 G HN 0.488 nan 8.290 nan 0.000 0.503 219 V N -0.810 119.163 119.914 0.098 0.000 2.735 219 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 219 V C -0.216 175.956 176.094 0.130 0.000 1.061 219 V CA -0.265 62.011 62.300 -0.040 0.000 0.913 219 V CB 1.619 33.315 31.823 -0.212 0.000 1.005 219 V HN 1.274 nan 8.190 nan 0.000 0.428 220 A N 5.256 128.087 122.820 0.019 0.000 2.365 220 A HA 0.908 5.228 4.320 -0.000 0.000 0.318 220 A C -1.686 175.973 177.584 0.125 0.000 1.091 220 A CA -0.586 51.566 52.037 0.191 0.000 0.763 220 A CB 1.172 20.239 19.000 0.113 0.000 1.248 220 A HN 0.892 nan 8.150 nan 0.000 0.442 221 W N -0.103 121.379 121.300 0.303 0.000 2.864 221 W HA 0.656 5.316 4.660 -0.000 0.000 0.343 221 W C -1.113 175.727 176.519 0.535 0.000 1.109 221 W CA 0.012 57.583 57.345 0.376 0.000 1.192 221 W CB 1.933 31.576 29.460 0.305 0.000 1.426 221 W HN 0.727 nan 8.180 nan 0.000 0.529 222 W N 4.175 125.907 121.300 0.719 0.000 3.036 222 W HA 0.575 5.235 4.660 -0.000 0.000 0.337 222 W C -1.718 175.211 176.519 0.683 0.000 1.055 222 W CA -1.452 56.234 57.345 0.568 0.000 1.248 222 W CB 0.840 30.543 29.460 0.405 0.000 1.335 222 W HN 0.312 nan 8.180 nan 0.000 0.446 223 V N 4.560 124.561 119.914 0.145 0.000 2.962 223 V HA 1.090 5.210 4.120 -0.000 0.000 0.313 223 V C -0.133 175.511 176.094 -0.751 0.000 1.099 223 V CA -0.038 62.152 62.300 -0.183 0.000 0.971 223 V CB 1.311 33.139 31.823 0.008 0.000 1.028 223 V HN 1.314 nan 8.190 nan 0.000 0.430 224 G N 2.145 110.148 108.800 -1.328 0.000 2.404 224 G HA2 0.475 4.435 3.960 -0.000 0.000 0.253 224 G HA3 0.475 4.435 3.960 -0.000 0.000 0.253 224 G C -1.789 172.652 174.900 -0.766 0.000 1.253 224 G CA -0.077 44.472 45.100 -0.918 0.000 0.917 224 G HN 2.220 nan 8.290 nan 0.000 0.480 225 W N -0.773 120.266 121.300 -0.434 0.000 3.118 225 W HA 0.768 5.428 4.660 -0.000 0.000 0.328 225 W C -1.411 175.160 176.519 0.087 0.000 1.239 225 W CA -1.425 55.808 57.345 -0.187 0.000 1.176 225 W CB 1.474 30.757 29.460 -0.296 0.000 1.433 225 W HN 0.509 nan 8.180 nan 0.000 0.562 226 V N 2.307 122.365 119.914 0.239 0.000 2.409 226 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 226 V C -0.544 175.681 176.094 0.220 0.000 1.020 226 V CA -0.929 61.491 62.300 0.201 0.000 0.848 226 V CB 1.346 33.242 31.823 0.121 0.000 0.990 226 V HN 0.629 nan 8.190 nan 0.000 0.430 227 E N 4.090 124.446 120.200 0.261 0.000 2.014 227 E HA 0.332 4.682 4.350 -0.000 0.000 0.275 227 E C -0.404 176.347 176.600 0.251 0.000 0.997 227 E CA -0.283 56.264 56.400 0.244 0.000 0.804 227 E CB 1.123 31.027 29.700 0.339 0.000 1.090 227 E HN 0.415 nan 8.360 nan 0.000 0.401 228 K N 4.023 124.565 120.400 0.237 0.000 2.323 228 K HA 0.107 4.427 4.320 -0.000 0.000 0.259 228 K C -0.066 176.648 176.600 0.191 0.000 0.947 228 K CA -0.378 56.055 56.287 0.244 0.000 0.819 228 K CB 0.743 33.380 32.500 0.228 0.000 1.109 228 K HN 0.402 nan 8.250 nan 0.000 0.429 229 E N -0.005 120.293 120.200 0.163 0.000 3.374 229 E HA -0.284 4.065 4.350 -0.000 0.000 0.375 229 E C 0.580 177.244 176.600 0.107 0.000 1.535 229 E CA 2.340 58.812 56.400 0.120 0.000 1.664 229 E CB -1.219 28.546 29.700 0.108 0.000 1.707 229 E HN 0.846 nan 8.360 nan 0.000 0.469 230 T N -0.903 113.701 114.554 0.084 0.000 3.186 230 T HA 0.385 4.735 4.350 -0.000 0.000 0.257 230 T C 0.303 175.027 174.700 0.039 0.000 1.029 230 T CA 0.539 62.679 62.100 0.067 0.000 0.916 230 T CB 0.350 69.250 68.868 0.053 0.000 1.041 230 T HN 0.229 nan 8.240 nan 0.000 0.562 231 E N 0.561 120.780 120.200 0.032 0.000 2.249 231 E HA 0.685 5.035 4.350 -0.000 0.000 0.263 231 E C -1.459 175.041 176.600 -0.168 0.000 0.950 231 E CA -1.089 55.255 56.400 -0.092 0.000 0.827 231 E CB 2.195 31.834 29.700 -0.100 0.000 1.220 231 E HN 0.082 nan 8.360 nan 0.000 0.411 232 V N 3.278 122.922 119.914 -0.450 0.000 2.841 232 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 232 V C -1.851 173.712 176.094 -0.885 0.000 1.090 232 V CA -0.507 61.455 62.300 -0.565 0.000 0.930 232 V CB 1.243 32.592 31.823 -0.790 0.000 1.014 232 V HN 0.689 nan 8.190 nan 0.000 0.425 233 Y N 5.723 125.743 120.300 -0.466 0.000 2.338 233 Y HA 0.637 5.187 4.550 -0.000 0.000 0.333 233 Y C -0.447 175.230 175.900 -0.371 0.000 0.968 233 Y CA -0.653 57.262 58.100 -0.309 0.000 1.123 233 Y CB 1.705 40.127 38.460 -0.064 0.000 1.165 233 Y HN 0.564 nan 8.280 nan 0.000 0.452 234 F N 4.832 124.860 119.950 0.130 0.000 2.404 234 F HA 0.524 5.051 4.527 -0.000 0.000 0.345 234 F C -0.203 175.656 175.800 0.098 0.000 1.110 234 F CA -1.145 56.889 58.000 0.056 0.000 1.130 234 F CB 0.558 39.513 39.000 -0.074 0.000 1.129 234 F HN 0.320 nan 8.300 nan 0.000 0.500 235 F N 0.658 120.691 119.950 0.139 0.000 2.588 235 F HA 0.961 5.487 4.527 -0.000 0.000 0.314 235 F C -1.157 174.668 175.800 0.040 0.000 1.069 235 F CA -1.579 56.395 58.000 -0.044 0.000 0.931 235 F CB 1.597 40.576 39.000 -0.035 0.000 1.260 235 F HN 0.590 nan 8.300 nan 0.000 0.465 236 A N 2.831 125.782 122.820 0.219 0.000 2.459 236 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 236 A C -2.386 175.561 177.584 0.604 0.000 1.039 236 A CA -0.490 51.784 52.037 0.395 0.000 0.698 236 A CB 1.063 20.255 19.000 0.319 0.000 1.261 236 A HN 0.975 nan 8.150 nan 0.000 0.405 237 F N 3.339 123.679 119.950 0.651 0.000 2.529 237 F HA 0.687 5.214 4.527 -0.000 0.000 0.320 237 F C -0.406 175.610 175.800 0.361 0.000 1.118 237 F CA -0.484 57.880 58.000 0.606 0.000 0.915 237 F CB 1.848 41.257 39.000 0.681 0.000 1.161 237 F HN 0.784 nan 8.300 nan 0.000 0.445 238 N N 5.353 123.674 118.700 -0.632 0.000 2.455 238 N HA 0.747 5.487 4.740 -0.000 0.000 0.278 238 N C -1.584 173.363 175.510 -0.937 0.000 1.291 238 N CA -0.906 51.634 53.050 -0.849 0.000 0.780 238 N CB 2.018 39.633 38.487 -1.453 0.000 1.520 238 N HN 0.713 nan 8.380 nan 0.000 0.486 239 M N -1.607 117.640 119.600 -0.588 0.000 2.465 239 M HA 0.553 5.033 4.480 -0.000 0.000 0.284 239 M C -1.920 174.223 176.300 -0.261 0.000 1.212 239 M CA -0.884 54.222 55.300 -0.323 0.000 0.910 239 M CB 2.036 34.626 32.600 -0.017 0.000 1.725 239 M HN 0.175 nan 8.290 nan 0.000 0.477 240 D N 2.631 122.927 120.400 -0.173 0.000 2.414 240 D HA 0.510 5.150 4.640 -0.000 0.000 0.242 240 D C -0.953 175.345 176.300 -0.004 0.000 1.129 240 D CA 0.467 54.419 54.000 -0.079 0.000 0.885 240 D CB 1.517 42.301 40.800 -0.026 0.000 1.198 240 D HN 0.703 nan 8.370 nan 0.000 0.437 241 I N 1.087 121.685 120.570 0.046 0.000 2.610 241 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 241 I C -0.974 175.217 176.117 0.124 0.000 1.163 241 I CA -0.526 60.825 61.300 0.086 0.000 1.044 241 I CB 1.817 39.881 38.000 0.106 0.000 1.251 241 I HN 0.203 nan 8.210 nan 0.000 0.424 242 D N 4.655 125.111 120.400 0.094 0.000 2.520 242 D HA 0.176 4.816 4.640 -0.000 0.000 0.223 242 D C -0.424 175.931 176.300 0.090 0.000 1.186 242 D CA -0.012 54.044 54.000 0.093 0.000 0.821 242 D CB 0.270 41.107 40.800 0.061 0.000 1.072 242 D HN 0.317 nan 8.370 nan 0.000 0.518 243 N N 0.805 119.555 118.700 0.085 0.000 2.397 243 N HA 0.056 4.796 4.740 -0.000 0.000 0.291 243 N C -0.059 175.476 175.510 0.042 0.000 1.065 243 N CA -0.182 52.906 53.050 0.063 0.000 0.884 243 N CB 2.225 40.729 38.487 0.028 0.000 1.551 243 N HN -0.039 nan 8.380 nan 0.000 0.487 244 E N 0.995 121.235 120.200 0.066 0.000 2.265 244 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 244 E C 1.300 177.850 176.600 -0.084 0.000 0.996 244 E CA 1.186 57.587 56.400 0.002 0.000 0.832 244 E CB 0.317 30.075 29.700 0.097 0.000 0.756 244 E HN 0.690 nan 8.360 nan 0.000 0.491 245 S N 0.340 116.010 115.700 -0.049 0.000 2.442 245 S HA -0.079 4.390 4.470 -0.000 0.000 0.236 245 S C 1.590 176.137 174.600 -0.088 0.000 1.007 245 S CA 0.575 58.737 58.200 -0.064 0.000 0.965 245 S CB 0.002 63.178 63.200 -0.041 0.000 0.773 245 S HN 0.056 nan 8.310 nan 0.000 0.504 246 K N 0.820 121.167 120.400 -0.090 0.000 2.486 246 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 246 K C 1.652 178.162 176.600 -0.150 0.000 1.033 246 K CA 0.059 56.288 56.287 -0.098 0.000 1.004 246 K CB -0.773 31.692 32.500 -0.058 0.000 0.798 246 K HN 0.348 nan 8.250 nan 0.000 0.495 247 L N 2.000 123.089 121.223 -0.225 0.000 2.043 247 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 247 L C -1.089 175.641 176.870 -0.234 0.000 1.075 247 L CA 1.919 56.574 54.840 -0.309 0.000 0.752 247 L CB -1.239 40.543 42.059 -0.462 0.000 0.891 247 L HN 0.073 nan 8.230 nan 0.000 0.432 248 P HA -0.158 nan 4.420 nan 0.000 0.221 248 P C 1.867 179.009 177.300 -0.264 0.000 1.145 248 P CA 1.177 64.140 63.100 -0.228 0.000 0.795 248 P CB -0.074 31.510 31.700 -0.193 0.000 0.775 249 L N -0.352 120.737 121.223 -0.224 0.000 2.265 249 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 249 L C 2.614 179.279 176.870 -0.341 0.000 1.117 249 L CA 1.144 55.834 54.840 -0.251 0.000 0.782 249 L CB -0.794 41.171 42.059 -0.157 0.000 0.914 249 L HN 0.070 nan 8.230 nan 0.000 0.441 250 R N 0.413 120.777 120.500 -0.227 0.000 2.237 250 R HA -0.133 4.207 4.340 -0.000 0.000 0.219 250 R C 1.701 177.736 176.300 -0.441 0.000 1.080 250 R CA 1.096 57.095 56.100 -0.169 0.000 0.995 250 R CB -0.221 30.157 30.300 0.131 0.000 0.875 250 R HN 0.347 nan 8.270 nan 0.000 0.462 251 K N 0.640 120.691 120.400 -0.583 0.000 2.287 251 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 251 K C 2.184 178.355 176.600 -0.715 0.000 1.061 251 K CA 0.899 56.646 56.287 -0.900 0.000 0.976 251 K CB 0.457 32.307 32.500 -1.083 0.000 0.898 251 K HN 0.253 nan 8.250 nan 0.000 0.492 252 S N 1.308 116.673 115.700 -0.559 0.000 2.387 252 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 252 S C 2.077 176.368 174.600 -0.515 0.000 1.026 252 S CA 0.542 58.464 58.200 -0.463 0.000 0.972 252 S CB -0.464 62.528 63.200 -0.347 0.000 0.814 252 S HN 0.115 nan 8.310 nan 0.000 0.477 253 I N 2.835 123.019 120.570 -0.644 0.000 2.113 253 I HA -0.083 4.087 4.170 -0.000 0.000 0.238 253 I C -0.596 175.006 176.117 -0.858 0.000 1.070 253 I CA 1.241 62.092 61.300 -0.748 0.000 1.332 253 I CB -1.322 36.163 38.000 -0.860 0.000 1.044 253 I HN 0.273 nan 8.210 nan 0.000 0.402 254 P HA -0.095 nan 4.420 nan 0.000 0.217 254 P C 1.629 178.475 177.300 -0.758 0.000 1.151 254 P CA 1.541 63.948 63.100 -1.155 0.000 0.828 254 P CB -0.251 30.989 31.700 -0.767 0.000 0.788 255 T N 0.338 114.605 114.554 -0.478 0.000 2.708 255 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 255 T C 1.781 176.254 174.700 -0.379 0.000 1.037 255 T CA 1.555 63.445 62.100 -0.350 0.000 1.146 255 T CB -0.511 68.167 68.868 -0.317 0.000 0.865 255 T HN 0.220 nan 8.240 nan 0.000 0.435 256 K N 0.451 120.609 120.400 -0.403 0.000 2.063 256 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 256 K C 2.201 178.587 176.600 -0.357 0.000 1.048 256 K CA 1.234 57.320 56.287 -0.335 0.000 0.928 256 K CB -0.341 31.976 32.500 -0.305 0.000 0.713 256 K HN 0.331 nan 8.250 nan 0.000 0.442 257 I N 0.740 120.997 120.570 -0.521 0.000 2.142 257 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 257 I C 2.415 178.252 176.117 -0.465 0.000 1.078 257 I CA 1.437 62.375 61.300 -0.603 0.000 1.343 257 I CB -0.215 37.154 38.000 -1.053 0.000 1.046 257 I HN 0.207 nan 8.210 nan 0.000 0.405 258 M N -0.180 119.137 119.600 -0.472 0.000 2.229 258 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 258 M C 2.118 178.240 176.300 -0.295 0.000 1.063 258 M CA 1.644 56.732 55.300 -0.353 0.000 1.114 258 M CB -0.449 31.926 32.600 -0.374 0.000 1.387 258 M HN 0.214 nan 8.290 nan 0.000 0.420 259 E N 0.296 120.334 120.200 -0.270 0.000 2.051 259 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 259 E C 2.104 178.614 176.600 -0.150 0.000 0.991 259 E CA 1.791 58.071 56.400 -0.200 0.000 0.799 259 E CB -0.154 29.440 29.700 -0.176 0.000 0.748 259 E HN 0.541 nan 8.360 nan 0.000 0.449 260 S N 0.954 116.568 115.700 -0.142 0.000 2.423 260 S HA -0.097 4.372 4.470 -0.000 0.000 0.231 260 S C 1.629 176.210 174.600 -0.032 0.000 1.014 260 S CA 0.697 58.855 58.200 -0.070 0.000 0.965 260 S CB -0.005 63.169 63.200 -0.042 0.000 0.785 260 S HN 0.110 nan 8.310 nan 0.000 0.495 261 E N 1.080 121.241 120.200 -0.065 0.000 2.481 261 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 261 E C 1.470 178.018 176.600 -0.087 0.000 1.047 261 E CA 0.584 56.966 56.400 -0.030 0.000 0.867 261 E CB -0.460 29.219 29.700 -0.036 0.000 0.858 261 E HN 0.741 nan 8.360 nan 0.000 0.513 262 G N 1.561 110.290 108.800 -0.119 0.000 2.153 262 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 262 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 262 G C 0.982 175.766 174.900 -0.194 0.000 0.994 262 G CA 0.657 45.685 45.100 -0.120 0.000 0.698 262 G HN 0.356 nan 8.290 nan 0.000 0.521 263 I N 0.234 120.611 120.570 -0.322 0.000 2.277 263 I HA 0.190 4.360 4.170 -0.000 0.000 0.243 263 I C 1.876 177.695 176.117 -0.497 0.000 1.094 263 I CA 1.526 62.539 61.300 -0.477 0.000 1.393 263 I CB -0.168 37.410 38.000 -0.703 0.000 1.078 263 I HN 0.545 nan 8.210 nan 0.000 0.417 264 I N 0.000 120.269 120.570 -0.502 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 60.903 61.300 -0.661 0.000 1.566 264 I CB 0.000 37.586 38.000 -0.691 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494