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 3o4f_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKQWHETLHD QFGQYFAVDN VLYHEKTDHQ DLIIFENAAF GRVMALDGVV DATA SEQUENCE QTTERDEFIY HEMMTHVPLL AHGHAKHVLI IGGGDGAMLR EVTRHKNVES DATA SEQUENCE ITMVEIDAGV VSFCRQYLPN HNAGSYDDPR FKLVIDDGVN FVNQTSQTFD DATA SEQUENCE VIISDCTDXX XXXESLFTSA FYEGCKRCLN PGGIFVAQNG VCFLQQEEAI DATA SEQUENCE DSHRKLSHYF SDVGFYQAAI PTYYGGIMTF AWATDNDALR HLSTEIIQAR DATA SEQUENCE FLASGLKCRY YNPAIHTAAF ALPQYLQDAL A 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.630 176.600 0.049 0.000 0.988 4 K CA 0.000 56.318 56.287 0.051 0.000 0.838 4 K CB 0.000 32.540 32.500 0.067 0.000 1.064 5 K N 0.379 120.810 120.400 0.052 0.000 2.303 5 K HA 0.692 4.989 4.320 -0.038 0.000 0.233 5 K C -0.681 175.958 176.600 0.066 0.000 1.046 5 K CA -0.491 55.824 56.287 0.047 0.000 0.895 5 K CB 1.787 34.307 32.500 0.032 0.000 1.220 5 K HN 0.654 nan 8.250 nan 0.000 0.470 6 Q N 0.127 119.972 119.800 0.075 0.000 2.484 6 Q HA 0.333 4.651 4.340 -0.038 0.000 0.285 6 Q C -1.779 174.313 176.000 0.154 0.000 1.097 6 Q CA -0.866 55.004 55.803 0.112 0.000 0.802 6 Q CB 2.546 31.331 28.738 0.077 0.000 1.444 6 Q HN 0.684 nan 8.270 nan 0.000 0.429 7 W N 0.966 122.239 121.300 -0.044 0.000 3.042 7 W HA 0.387 5.024 4.660 -0.038 0.000 0.337 7 W C -1.468 175.097 176.519 0.077 0.000 1.086 7 W CA -0.185 57.152 57.345 -0.014 0.000 1.236 7 W CB 1.231 30.504 29.460 -0.311 0.000 1.381 7 W HN 0.644 nan 8.180 nan 0.000 0.472 8 H N 2.534 121.235 119.070 -0.615 0.000 2.472 8 H HA 0.268 4.801 4.556 -0.038 0.000 0.338 8 H C -0.443 174.317 175.328 -0.947 0.000 1.133 8 H CA -0.701 55.070 56.048 -0.462 0.000 1.216 8 H CB 1.883 31.429 29.762 -0.360 0.000 1.497 8 H HN 0.420 nan 8.280 nan 0.000 0.500 9 E N 0.982 121.012 120.200 -0.284 0.000 2.354 9 E HA 0.109 4.437 4.350 -0.038 0.000 0.269 9 E C -0.165 176.310 176.600 -0.208 0.000 1.036 9 E CA -0.143 56.149 56.400 -0.181 0.000 0.876 9 E CB 0.663 30.447 29.700 0.138 0.000 1.009 9 E HN 0.706 nan 8.360 nan 0.000 0.416 10 T N 4.960 119.394 114.554 -0.200 0.000 3.129 10 T HA 0.021 4.349 4.350 -0.038 0.000 0.267 10 T C 1.147 175.718 174.700 -0.216 0.000 1.018 10 T CA -0.398 61.582 62.100 -0.200 0.000 0.903 10 T CB 0.101 68.864 68.868 -0.176 0.000 1.067 10 T HN 0.360 nan 8.240 nan 0.000 0.549 11 L N 1.751 122.814 121.223 -0.268 0.000 2.079 11 L HA 0.050 4.367 4.340 -0.038 0.000 0.210 11 L C 0.150 176.642 176.870 -0.631 0.000 1.081 11 L CA 1.808 56.389 54.840 -0.432 0.000 0.752 11 L CB -0.454 41.286 42.059 -0.531 0.000 0.896 11 L HN 0.352 nan 8.230 nan 0.000 0.433 12 H N -1.659 117.227 119.070 -0.306 0.000 2.524 12 H HA 0.276 4.809 4.556 -0.038 0.000 0.353 12 H C 0.282 175.392 175.328 -0.364 0.000 1.136 12 H CA -0.534 55.270 56.048 -0.407 0.000 1.193 12 H CB 1.059 30.325 29.762 -0.827 0.000 1.558 12 H HN -0.079 nan 8.280 nan 0.000 0.515 13 D N 0.499 120.837 120.400 -0.103 0.000 2.224 13 D HA -0.116 4.501 4.640 -0.038 0.000 0.205 13 D C 1.362 177.623 176.300 -0.066 0.000 0.965 13 D CA 0.942 54.891 54.000 -0.086 0.000 0.852 13 D CB 0.326 41.101 40.800 -0.041 0.000 0.947 13 D HN 0.458 nan 8.370 nan 0.000 0.494 14 Q N -0.794 118.986 119.800 -0.034 0.000 2.398 14 Q HA 0.179 4.496 4.340 -0.038 0.000 0.204 14 Q C -0.115 176.031 176.000 0.244 0.000 0.932 14 Q CA 0.264 56.148 55.803 0.135 0.000 0.916 14 Q CB 0.429 29.344 28.738 0.295 0.000 1.024 14 Q HN 0.412 nan 8.270 nan 0.000 0.504 15 F N -3.907 116.070 119.950 0.045 0.000 2.770 15 F HA 0.710 5.214 4.527 -0.038 0.000 0.313 15 F C -0.421 175.370 175.800 -0.014 0.000 1.154 15 F CA -1.038 56.971 58.000 0.014 0.000 0.923 15 F CB 0.660 39.684 39.000 0.040 0.000 1.301 15 F HN -0.136 nan 8.300 nan 0.000 0.449 16 G N 0.388 109.166 108.800 -0.037 0.000 2.606 16 G HA2 0.542 4.479 3.960 -0.038 0.000 0.300 16 G HA3 0.542 4.479 3.960 -0.038 0.000 0.300 16 G C -2.504 172.200 174.900 -0.327 0.000 1.360 16 G CA -0.814 44.161 45.100 -0.210 0.000 0.783 16 G HN 1.029 nan 8.290 nan 0.000 0.484 17 Q N -1.083 118.532 119.800 -0.309 0.000 2.226 17 Q HA 0.741 5.058 4.340 -0.038 0.000 0.256 17 Q C -1.285 174.570 176.000 -0.242 0.000 0.962 17 Q CA -0.897 54.704 55.803 -0.337 0.000 0.887 17 Q CB 2.123 30.667 28.738 -0.323 0.000 1.282 17 Q HN 0.880 nan 8.270 nan 0.000 0.449 18 Y N -0.797 119.188 120.300 -0.526 0.000 2.576 18 Y HA 0.799 5.327 4.550 -0.037 0.000 0.346 18 Y C -1.837 173.677 175.900 -0.644 0.000 1.018 18 Y CA -1.569 56.214 58.100 -0.528 0.000 1.050 18 Y CB 1.555 39.597 38.460 -0.697 0.000 1.280 18 Y HN 0.544 nan 8.280 nan 0.000 0.474 19 F N 1.079 121.180 119.950 0.252 0.000 2.576 19 F HA 0.791 5.294 4.527 -0.039 0.000 0.313 19 F C 0.124 176.082 175.800 0.263 0.000 1.078 19 F CA -1.287 56.862 58.000 0.248 0.000 0.921 19 F CB 2.060 41.316 39.000 0.426 0.000 1.232 19 F HN 0.871 nan 8.300 nan 0.000 0.459 20 A N 1.536 124.594 122.820 0.396 0.000 2.462 20 A HA 0.545 4.842 4.320 -0.038 0.000 0.243 20 A C -0.595 177.147 177.584 0.263 0.000 1.076 20 A CA -0.328 51.874 52.037 0.274 0.000 0.773 20 A CB 0.174 19.303 19.000 0.214 0.000 1.010 20 A HN 0.569 nan 8.150 nan 0.000 0.493 21 V N 3.370 123.357 119.914 0.122 0.000 2.347 21 V HA 0.180 4.278 4.120 -0.038 0.000 0.280 21 V C 0.188 176.347 176.094 0.109 0.000 1.021 21 V CA -0.308 62.035 62.300 0.072 0.000 0.847 21 V CB 1.295 33.030 31.823 -0.147 0.000 0.990 21 V HN 1.010 nan 8.190 nan 0.000 0.444 22 D N 3.187 123.677 120.400 0.151 0.000 2.271 22 D HA 0.064 4.681 4.640 -0.038 0.000 0.206 22 D C 0.570 176.926 176.300 0.093 0.000 0.967 22 D CA 0.965 55.030 54.000 0.108 0.000 0.867 22 D CB 0.475 41.338 40.800 0.104 0.000 0.960 22 D HN 0.621 nan 8.370 nan 0.000 0.509 23 N N -0.612 118.157 118.700 0.115 0.000 2.827 23 N HA 0.031 4.748 4.740 -0.038 0.000 0.248 23 N C -1.905 173.680 175.510 0.125 0.000 1.074 23 N CA -0.291 52.817 53.050 0.097 0.000 1.042 23 N CB 1.348 39.885 38.487 0.082 0.000 1.684 23 N HN -0.364 nan 8.380 nan 0.000 0.542 24 V N 4.860 124.832 119.914 0.096 0.000 2.432 24 V HA 0.269 4.366 4.120 -0.038 0.000 0.271 24 V C 1.313 177.464 176.094 0.095 0.000 1.046 24 V CA -0.313 62.048 62.300 0.102 0.000 0.945 24 V CB 0.999 32.854 31.823 0.054 0.000 0.992 24 V HN 0.720 nan 8.190 nan 0.000 0.471 25 L N 4.713 125.995 121.223 0.098 0.000 2.307 25 L HA 0.240 4.557 4.340 -0.038 0.000 0.211 25 L C 0.166 177.105 176.870 0.116 0.000 1.099 25 L CA 0.867 55.778 54.840 0.118 0.000 0.816 25 L CB 0.090 42.226 42.059 0.127 0.000 0.952 25 L HN 0.663 nan 8.230 nan 0.000 0.455 26 Y N -0.812 119.429 120.300 -0.098 0.000 2.480 26 Y HA 0.414 4.941 4.550 -0.038 0.000 0.329 26 Y C -1.251 174.668 175.900 0.032 0.000 1.127 26 Y CA -1.079 56.944 58.100 -0.128 0.000 1.037 26 Y CB 1.212 39.359 38.460 -0.522 0.000 1.320 26 Y HN -0.095 nan 8.280 nan 0.000 0.446 27 H N 4.145 122.883 119.070 -0.554 0.000 2.966 27 H HA 0.333 4.866 4.556 -0.038 0.000 0.347 27 H C -1.793 173.300 175.328 -0.390 0.000 1.048 27 H CA -0.700 55.195 56.048 -0.254 0.000 1.295 27 H CB 1.714 31.419 29.762 -0.095 0.000 1.744 27 H HN 0.780 nan 8.280 nan 0.000 0.513 28 E N 5.237 125.463 120.200 0.043 0.000 2.220 28 E HA 0.214 4.541 4.350 -0.038 0.000 0.256 28 E C -1.496 175.076 176.600 -0.046 0.000 0.881 28 E CA -0.798 55.569 56.400 -0.054 0.000 0.766 28 E CB 1.214 30.995 29.700 0.135 0.000 1.187 28 E HN 0.423 nan 8.360 nan 0.000 0.419 29 K N 3.389 123.679 120.400 -0.183 0.000 2.358 29 K HA 0.356 4.653 4.320 -0.038 0.000 0.260 29 K C -1.104 175.464 176.600 -0.053 0.000 0.956 29 K CA -0.378 55.831 56.287 -0.130 0.000 0.834 29 K CB 1.524 33.864 32.500 -0.265 0.000 1.102 29 K HN 0.603 nan 8.250 nan 0.000 0.431 30 T N -0.264 114.298 114.554 0.013 0.000 2.906 30 T HA 0.229 4.556 4.350 -0.038 0.000 0.295 30 T C 0.482 175.218 174.700 0.061 0.000 1.075 30 T CA -0.774 61.355 62.100 0.047 0.000 1.005 30 T CB 1.432 70.371 68.868 0.119 0.000 1.136 30 T HN 0.416 nan 8.240 nan 0.000 0.498 31 D N 0.399 120.834 120.400 0.058 0.000 2.123 31 D HA -0.184 4.433 4.640 -0.038 0.000 0.196 31 D C 1.767 178.114 176.300 0.079 0.000 0.992 31 D CA 1.851 55.881 54.000 0.049 0.000 0.833 31 D CB -0.320 40.507 40.800 0.044 0.000 0.954 31 D HN 0.837 nan 8.370 nan 0.000 0.455 32 H N 0.927 119.993 119.070 -0.006 0.000 2.389 32 H HA -0.045 4.489 4.556 -0.038 0.000 0.299 32 H C 0.800 176.129 175.328 0.002 0.000 1.081 32 H CA 1.180 57.226 56.048 -0.004 0.000 1.345 32 H CB 0.302 30.061 29.762 -0.005 0.000 1.393 32 H HN 0.274 nan 8.280 nan 0.000 0.520 33 Q N 0.130 119.805 119.800 -0.208 0.000 2.544 33 Q HA 0.348 4.665 4.340 -0.038 0.000 0.291 33 Q C -1.922 174.053 176.000 -0.041 0.000 1.068 33 Q CA -1.009 54.633 55.803 -0.268 0.000 0.785 33 Q CB 2.843 31.380 28.738 -0.335 0.000 1.481 33 Q HN 0.203 nan 8.270 nan 0.000 0.430 34 D N 1.856 122.254 120.400 -0.003 0.000 2.890 34 D HA 0.405 5.022 4.640 -0.038 0.000 0.233 34 D C -2.127 174.256 176.300 0.139 0.000 1.306 34 D CA -0.369 53.691 54.000 0.100 0.000 0.929 34 D CB 1.894 42.781 40.800 0.144 0.000 1.512 34 D HN 0.485 nan 8.370 nan 0.000 0.568 35 L N 4.616 125.958 121.223 0.197 0.000 2.365 35 L HA 0.781 5.098 4.340 -0.038 0.000 0.273 35 L C -1.540 175.505 176.870 0.293 0.000 1.000 35 L CA -0.665 54.280 54.840 0.176 0.000 0.819 35 L CB 1.591 43.702 42.059 0.087 0.000 1.284 35 L HN 0.580 nan 8.230 nan 0.000 0.418 36 I N 4.501 125.167 120.570 0.161 0.000 2.827 36 I HA 0.570 4.718 4.170 -0.038 0.000 0.298 36 I C -1.686 174.434 176.117 0.004 0.000 1.235 36 I CA -0.466 60.887 61.300 0.087 0.000 1.021 36 I CB 2.086 40.003 38.000 -0.139 0.000 1.259 36 I HN 0.582 nan 8.210 nan 0.000 0.427 37 I N 7.483 128.063 120.570 0.017 0.000 2.512 37 I HA 0.436 4.584 4.170 -0.038 0.000 0.287 37 I C -1.271 174.816 176.117 -0.049 0.000 1.069 37 I CA -0.514 60.711 61.300 -0.126 0.000 1.056 37 I CB 1.627 39.532 38.000 -0.159 0.000 1.229 37 I HN 0.431 nan 8.210 nan 0.000 0.429 38 F N 3.433 123.244 119.950 -0.230 0.000 2.629 38 F HA 0.672 5.177 4.527 -0.037 0.000 0.316 38 F C -0.803 174.914 175.800 -0.139 0.000 1.081 38 F CA -0.994 56.904 58.000 -0.170 0.000 0.954 38 F CB 1.139 40.016 39.000 -0.205 0.000 1.337 38 F HN 0.256 nan 8.300 nan 0.000 0.474 39 E N 1.788 122.052 120.200 0.106 0.000 2.216 39 E HA 0.245 4.573 4.350 -0.038 0.000 0.279 39 E C -1.214 175.492 176.600 0.177 0.000 0.997 39 E CA -0.851 55.568 56.400 0.030 0.000 0.817 39 E CB 1.808 31.538 29.700 0.050 0.000 1.096 39 E HN 0.647 nan 8.360 nan 0.000 0.393 40 N N 1.144 119.900 118.700 0.094 0.000 2.238 40 N HA 0.205 4.923 4.740 -0.038 0.000 0.302 40 N C 0.169 175.750 175.510 0.118 0.000 1.072 40 N CA -0.211 52.957 53.050 0.198 0.000 0.792 40 N CB 1.934 40.584 38.487 0.272 0.000 1.425 40 N HN 0.443 nan 8.380 nan 0.000 0.478 41 A N 3.137 126.025 122.820 0.113 0.000 1.948 41 A HA -0.094 4.203 4.320 -0.038 0.000 0.220 41 A C 1.911 179.490 177.584 -0.009 0.000 1.177 41 A CA 2.308 54.374 52.037 0.049 0.000 0.636 41 A CB -0.669 18.360 19.000 0.048 0.000 0.815 41 A HN 0.783 nan 8.150 nan 0.000 0.449 42 A N -1.916 120.886 122.820 -0.029 0.000 1.878 42 A HA 0.324 4.621 4.320 -0.038 0.000 0.213 42 A C 1.507 178.845 177.584 -0.409 0.000 1.192 42 A CA 1.086 52.959 52.037 -0.274 0.000 0.619 42 A CB -0.296 18.444 19.000 -0.433 0.000 0.837 42 A HN 0.448 nan 8.150 nan 0.000 0.446 43 F N -0.430 119.547 119.950 0.045 0.000 2.653 43 F HA 0.418 4.922 4.527 -0.039 0.000 0.304 43 F C 1.696 177.452 175.800 -0.072 0.000 1.092 43 F CA 0.185 58.180 58.000 -0.009 0.000 1.279 43 F CB 0.017 38.996 39.000 -0.034 0.000 1.044 43 F HN 0.466 nan 8.300 nan 0.000 0.564 44 G N 1.134 109.963 108.800 0.048 0.000 2.574 44 G HA2 -0.330 3.607 3.960 -0.038 0.000 0.286 44 G HA3 -0.330 3.607 3.960 -0.038 0.000 0.286 44 G C 0.136 174.978 174.900 -0.097 0.000 1.212 44 G CA -0.517 44.578 45.100 -0.008 0.000 0.979 44 G HN 0.278 nan 8.290 nan 0.000 0.557 45 R N -0.635 119.801 120.500 -0.107 0.000 2.442 45 R HA 0.468 4.785 4.340 -0.038 0.000 0.291 45 R C -0.314 175.772 176.300 -0.357 0.000 1.069 45 R CA -0.131 55.839 56.100 -0.216 0.000 1.022 45 R CB 1.066 31.295 30.300 -0.117 0.000 0.976 45 R HN 0.399 nan 8.270 nan 0.000 0.443 46 V N 5.070 124.569 119.914 -0.692 0.000 2.444 46 V HA 0.290 4.387 4.120 -0.038 0.000 0.294 46 V C -0.266 175.376 176.094 -0.752 0.000 1.022 46 V CA -0.668 61.118 62.300 -0.857 0.000 0.850 46 V CB 1.659 32.584 31.823 -1.495 0.000 0.992 46 V HN 0.733 nan 8.190 nan 0.000 0.426 47 M N 4.692 124.020 119.600 -0.452 0.000 2.300 47 M HA 0.830 5.287 4.480 -0.038 0.000 0.348 47 M C -0.407 175.734 176.300 -0.264 0.000 1.151 47 M CA -0.263 54.860 55.300 -0.294 0.000 1.046 47 M CB 1.415 33.916 32.600 -0.165 0.000 1.647 47 M HN 0.766 nan 8.290 nan 0.000 0.451 48 A N 4.970 127.670 122.820 -0.199 0.000 2.427 48 A HA 0.737 5.035 4.320 -0.038 0.000 0.298 48 A C -2.173 175.443 177.584 0.054 0.000 1.036 48 A CA -0.659 51.331 52.037 -0.079 0.000 0.701 48 A CB 1.565 20.423 19.000 -0.236 0.000 1.250 48 A HN 0.784 nan 8.150 nan 0.000 0.412 49 L N 1.907 123.181 121.223 0.086 0.000 2.376 49 L HA 0.618 4.935 4.340 -0.038 0.000 0.275 49 L C -0.382 176.537 176.870 0.081 0.000 0.987 49 L CA 0.212 55.090 54.840 0.063 0.000 0.828 49 L CB 0.959 43.021 42.059 0.004 0.000 1.249 49 L HN 0.808 nan 8.230 nan 0.000 0.409 50 D N 4.595 125.046 120.400 0.085 0.000 2.751 50 D HA -0.205 4.412 4.640 -0.038 0.000 0.233 50 D C 1.054 177.404 176.300 0.083 0.000 1.149 50 D CA 1.487 55.520 54.000 0.055 0.000 0.682 50 D CB -0.960 39.831 40.800 -0.015 0.000 1.068 50 D HN 1.294 nan 8.370 nan 0.000 0.429 51 G N -2.109 106.814 108.800 0.205 0.000 2.179 51 G HA2 -0.292 3.645 3.960 -0.038 0.000 0.260 51 G HA3 -0.292 3.645 3.960 -0.038 0.000 0.260 51 G C 0.277 175.320 174.900 0.238 0.000 0.977 51 G CA 0.275 45.494 45.100 0.199 0.000 0.641 51 G HN 0.594 nan 8.290 nan 0.000 0.533 52 V N 1.334 121.384 119.914 0.227 0.000 2.409 52 V HA 0.531 4.628 4.120 -0.038 0.000 0.291 52 V C 0.806 177.020 176.094 0.201 0.000 1.020 52 V CA -0.869 61.528 62.300 0.163 0.000 0.848 52 V CB 1.887 33.723 31.823 0.022 0.000 0.990 52 V HN 0.259 nan 8.190 nan 0.000 0.430 53 V N 6.005 126.067 119.914 0.246 0.000 2.529 53 V HA 0.053 4.150 4.120 -0.038 0.000 0.292 53 V C 1.086 177.253 176.094 0.122 0.000 1.028 53 V CA 0.253 62.639 62.300 0.143 0.000 1.074 53 V CB 1.051 32.961 31.823 0.145 0.000 0.958 53 V HN 0.933 nan 8.190 nan 0.000 0.481 54 Q N 2.364 122.185 119.800 0.035 0.000 2.304 54 Q HA 0.183 4.500 4.340 -0.038 0.000 0.204 54 Q C 0.948 176.981 176.000 0.055 0.000 0.936 54 Q CA 0.769 56.602 55.803 0.049 0.000 0.878 54 Q CB 0.696 29.433 28.738 -0.002 0.000 0.983 54 Q HN 0.812 nan 8.270 nan 0.000 0.516 55 T N -0.845 113.686 114.554 -0.039 0.000 2.733 55 T HA 0.411 4.739 4.350 -0.038 0.000 0.312 55 T C -1.641 172.992 174.700 -0.111 0.000 1.590 55 T CA -0.313 61.766 62.100 -0.035 0.000 1.005 55 T CB 1.857 70.807 68.868 0.137 0.000 1.528 55 T HN -0.057 nan 8.240 nan 0.000 0.496 56 T N 1.605 116.130 114.554 -0.048 0.000 2.952 56 T HA 0.353 4.680 4.350 -0.038 0.000 0.305 56 T C 0.768 175.512 174.700 0.074 0.000 1.064 56 T CA -0.569 61.479 62.100 -0.087 0.000 1.008 56 T CB 2.041 70.804 68.868 -0.174 0.000 1.078 56 T HN 0.747 nan 8.240 nan 0.000 0.459 57 E N 1.801 122.051 120.200 0.084 0.000 2.058 57 E HA -0.148 4.179 4.350 -0.038 0.000 0.194 57 E C 1.710 178.360 176.600 0.083 0.000 0.997 57 E CA 1.154 57.615 56.400 0.103 0.000 0.801 57 E CB 0.192 29.929 29.700 0.061 0.000 0.746 57 E HN 0.288 nan 8.360 nan 0.000 0.450 58 R N 0.473 121.057 120.500 0.140 0.000 2.193 58 R HA -0.065 4.252 4.340 -0.038 0.000 0.213 58 R C 1.185 177.686 176.300 0.335 0.000 1.055 58 R CA 1.291 57.507 56.100 0.194 0.000 0.995 58 R CB 0.059 30.462 30.300 0.172 0.000 0.893 58 R HN 0.387 nan 8.270 nan 0.000 0.459 59 D N -0.688 119.872 120.400 0.267 0.000 2.500 59 D HA -0.067 4.550 4.640 -0.038 0.000 0.217 59 D C 1.059 177.339 176.300 -0.034 0.000 1.159 59 D CA 0.103 54.196 54.000 0.155 0.000 0.828 59 D CB 0.081 40.935 40.800 0.091 0.000 1.039 59 D HN 0.130 nan 8.370 nan 0.000 0.512 60 E N 1.201 121.446 120.200 0.075 0.000 2.160 60 E HA -0.207 4.120 4.350 -0.038 0.000 0.195 60 E C 1.924 178.675 176.600 0.252 0.000 0.991 60 E CA 1.290 57.770 56.400 0.133 0.000 0.810 60 E CB -1.455 28.327 29.700 0.136 0.000 0.742 60 E HN 0.416 nan 8.360 nan 0.000 0.466 61 F N 0.996 121.005 119.950 0.098 0.000 2.154 61 F HA -0.132 4.370 4.527 -0.042 0.000 0.301 61 F C 1.917 177.772 175.800 0.092 0.000 1.087 61 F CA 1.087 59.153 58.000 0.110 0.000 1.274 61 F CB -0.694 38.356 39.000 0.085 0.000 1.009 61 F HN -0.011 nan 8.300 nan 0.000 0.485 62 I N -0.687 119.387 120.570 -0.826 0.000 2.179 62 I HA -0.264 3.883 4.170 -0.038 0.000 0.242 62 I C 2.535 178.431 176.117 -0.369 0.000 1.088 62 I CA 1.839 62.664 61.300 -0.792 0.000 1.357 62 I CB -0.797 36.592 38.000 -1.019 0.000 1.051 62 I HN 0.240 nan 8.210 nan 0.000 0.409 63 Y N 1.480 121.570 120.300 -0.351 0.000 2.097 63 Y HA -0.352 4.178 4.550 -0.035 0.000 0.282 63 Y C 2.659 178.380 175.900 -0.299 0.000 1.152 63 Y CA 2.132 60.079 58.100 -0.256 0.000 1.136 63 Y CB -0.539 37.748 38.460 -0.289 0.000 0.975 63 Y HN 0.202 nan 8.280 nan 0.000 0.498 64 H N -0.637 118.419 119.070 -0.024 0.000 2.395 64 H HA -0.045 4.488 4.556 -0.039 0.000 0.299 64 H C 2.110 177.294 175.328 -0.240 0.000 1.070 64 H CA 1.450 57.413 56.048 -0.141 0.000 1.356 64 H CB -0.032 29.734 29.762 0.007 0.000 1.401 64 H HN 0.446 nan 8.280 nan 0.000 0.524 65 E N 0.196 120.386 120.200 -0.017 0.000 2.058 65 E HA -0.172 4.155 4.350 -0.038 0.000 0.194 65 E C 1.711 178.248 176.600 -0.105 0.000 0.997 65 E CA 1.100 57.492 56.400 -0.014 0.000 0.801 65 E CB 0.051 29.938 29.700 0.311 0.000 0.746 65 E HN 0.383 nan 8.360 nan 0.000 0.450 66 M N -0.431 119.089 119.600 -0.133 0.000 2.394 66 M HA -0.030 4.427 4.480 -0.038 0.000 0.264 66 M C 2.122 178.205 176.300 -0.360 0.000 1.073 66 M CA 1.065 56.273 55.300 -0.153 0.000 1.111 66 M CB -0.382 32.079 32.600 -0.232 0.000 1.401 66 M HN 0.167 nan 8.290 nan 0.000 0.448 67 M N -1.057 118.218 119.600 -0.543 0.000 2.506 67 M HA -0.087 4.371 4.480 -0.038 0.000 0.260 67 M C 1.940 178.047 176.300 -0.321 0.000 1.104 67 M CA 0.995 55.963 55.300 -0.553 0.000 1.112 67 M CB 0.148 32.306 32.600 -0.736 0.000 1.401 67 M HN 0.202 nan 8.290 nan 0.000 0.473 68 T N -1.845 112.500 114.554 -0.348 0.000 3.056 68 T HA 0.026 4.354 4.350 -0.038 0.000 0.241 68 T C 1.551 176.082 174.700 -0.282 0.000 1.006 68 T CA 0.512 62.400 62.100 -0.353 0.000 1.115 68 T CB -0.047 68.541 68.868 -0.467 0.000 0.939 68 T HN 0.358 nan 8.240 nan 0.000 0.462 69 H N 0.569 119.548 119.070 -0.151 0.000 2.448 69 H HA 0.270 4.805 4.556 -0.035 0.000 0.292 69 H C 2.389 177.651 175.328 -0.110 0.000 1.035 69 H CA 0.766 56.682 56.048 -0.220 0.000 1.349 69 H CB -0.485 28.892 29.762 -0.641 0.000 1.425 69 H HN 0.206 nan 8.280 nan 0.000 0.539 70 V N 2.578 122.520 119.914 0.047 0.000 2.255 70 V HA -0.189 3.909 4.120 -0.038 0.000 0.247 70 V C -0.287 175.906 176.094 0.165 0.000 1.051 70 V CA 2.374 64.664 62.300 -0.018 0.000 1.018 70 V CB -1.297 30.172 31.823 -0.590 0.000 0.641 70 V HN 0.395 nan 8.190 nan 0.000 0.445 71 P HA -0.092 nan 4.420 nan 0.000 0.215 71 P C 1.912 179.280 177.300 0.113 0.000 1.157 71 P CA 1.206 64.406 63.100 0.166 0.000 0.859 71 P CB -0.066 31.609 31.700 -0.041 0.000 0.786 72 L N -0.783 120.440 121.223 -0.000 0.000 2.042 72 L HA -0.125 4.193 4.340 -0.038 0.000 0.210 72 L C 2.663 179.572 176.870 0.064 0.000 1.076 72 L CA 1.739 56.527 54.840 -0.087 0.000 0.749 72 L CB -1.587 40.234 42.059 -0.396 0.000 0.893 72 L HN -0.102 nan 8.230 nan 0.000 0.432 73 L N -1.978 119.354 121.223 0.182 0.000 2.418 73 L HA 0.008 4.325 4.340 -0.038 0.000 0.218 73 L C 2.401 179.395 176.870 0.207 0.000 1.125 73 L CA 0.529 55.497 54.840 0.214 0.000 0.835 73 L CB -0.511 41.712 42.059 0.274 0.000 0.953 73 L HN 0.217 nan 8.230 nan 0.000 0.454 74 A N -1.223 121.792 122.820 0.325 0.000 1.855 74 A HA -0.121 4.177 4.320 -0.038 0.000 0.213 74 A C 1.290 178.994 177.584 0.199 0.000 1.195 74 A CA 0.455 52.684 52.037 0.319 0.000 0.610 74 A CB -0.513 18.820 19.000 0.554 0.000 0.837 74 A HN 0.310 nan 8.150 nan 0.000 0.444 75 H N -0.083 119.043 119.070 0.094 0.000 2.871 75 H HA 0.156 4.688 4.556 -0.040 0.000 0.355 75 H C 1.433 176.698 175.328 -0.105 0.000 1.092 75 H CA 0.870 56.917 56.048 -0.001 0.000 1.420 75 H CB 1.014 30.763 29.762 -0.022 0.000 1.400 75 H HN 0.150 nan 8.280 nan 0.000 0.604 76 G N 3.097 111.720 108.800 -0.295 0.000 2.426 76 G HA2 -0.085 3.852 3.960 -0.038 0.000 0.214 76 G HA3 -0.085 3.852 3.960 -0.038 0.000 0.214 76 G C 0.255 174.827 174.900 -0.547 0.000 1.156 76 G CA 0.118 44.813 45.100 -0.674 0.000 0.802 76 G HN 0.776 nan 8.290 nan 0.000 0.534 77 H N -0.115 119.172 119.070 0.360 0.000 2.616 77 H HA 0.500 5.036 4.556 -0.033 0.000 0.229 77 H C -0.169 175.297 175.328 0.230 0.000 1.418 77 H CA -0.736 55.453 56.048 0.235 0.000 1.248 77 H CB 0.139 29.985 29.762 0.140 0.000 1.822 77 H HN 0.254 nan 8.280 nan 0.000 0.522 78 A N 1.648 124.523 122.820 0.092 0.000 2.395 78 A HA 0.186 4.483 4.320 -0.038 0.000 0.286 78 A C 1.047 178.554 177.584 -0.128 0.000 1.193 78 A CA -0.241 51.657 52.037 -0.232 0.000 0.852 78 A CB 0.364 19.150 19.000 -0.357 0.000 1.118 78 A HN 0.446 nan 8.150 nan 0.000 0.524 79 K N 0.725 121.020 120.400 -0.174 0.000 2.276 79 K HA 0.090 4.387 4.320 -0.038 0.000 0.198 79 K C -0.183 176.127 176.600 -0.484 0.000 1.052 79 K CA 0.704 56.788 56.287 -0.339 0.000 0.984 79 K CB 0.193 32.421 32.500 -0.453 0.000 0.836 79 K HN 0.836 nan 8.250 nan 0.000 0.490 80 H N -0.123 118.978 119.070 0.053 0.000 2.609 80 H HA 0.353 4.888 4.556 -0.036 0.000 0.344 80 H C -1.081 174.345 175.328 0.162 0.000 1.040 80 H CA -0.750 55.380 56.048 0.137 0.000 1.216 80 H CB 1.722 31.588 29.762 0.174 0.000 1.529 80 H HN -0.252 nan 8.280 nan 0.000 0.519 81 V N 3.884 123.934 119.914 0.227 0.000 2.680 81 V HA 0.245 4.342 4.120 -0.038 0.000 0.309 81 V C -0.405 175.576 176.094 -0.187 0.000 1.052 81 V CA -0.860 61.447 62.300 0.012 0.000 0.908 81 V CB 2.663 34.453 31.823 -0.054 0.000 1.001 81 V HN 0.456 nan 8.190 nan 0.000 0.431 82 L N 5.675 126.594 121.223 -0.506 0.000 2.313 82 L HA 0.672 4.990 4.340 -0.038 0.000 0.283 82 L C -0.709 175.937 176.870 -0.373 0.000 1.013 82 L CA 0.112 54.506 54.840 -0.744 0.000 0.816 82 L CB 1.268 42.464 42.059 -1.439 0.000 1.236 82 L HN 0.549 nan 8.230 nan 0.000 0.419 83 I N 6.308 126.738 120.570 -0.234 0.000 2.354 83 I HA 0.382 4.529 4.170 -0.038 0.000 0.292 83 I C -0.506 175.553 176.117 -0.097 0.000 0.989 83 I CA -0.413 60.815 61.300 -0.120 0.000 1.188 83 I CB 1.473 39.456 38.000 -0.028 0.000 1.342 83 I HN 0.518 nan 8.210 nan 0.000 0.457 84 I N 5.505 126.040 120.570 -0.059 0.000 2.378 84 I HA 0.561 4.708 4.170 -0.038 0.000 0.291 84 I C 0.806 176.931 176.117 0.013 0.000 0.992 84 I CA 0.038 61.327 61.300 -0.019 0.000 1.154 84 I CB 1.471 39.495 38.000 0.040 0.000 1.315 84 I HN 0.885 nan 8.210 nan 0.000 0.448 85 G N 4.138 112.956 108.800 0.031 0.000 2.553 85 G HA2 0.035 3.972 3.960 -0.038 0.000 0.242 85 G HA3 0.035 3.972 3.960 -0.038 0.000 0.242 85 G C 0.512 175.468 174.900 0.093 0.000 1.277 85 G CA -0.065 45.072 45.100 0.062 0.000 0.910 85 G HN 1.657 nan 8.290 nan 0.000 0.576 86 G N -1.157 107.720 108.800 0.128 0.000 2.333 86 G HA2 0.206 4.143 3.960 -0.038 0.000 0.296 86 G HA3 0.206 4.143 3.960 -0.038 0.000 0.296 86 G C 1.771 176.760 174.900 0.150 0.000 1.059 86 G CA 1.109 46.305 45.100 0.159 0.000 1.050 86 G HN 2.374 nan 8.290 nan 0.000 0.508 87 G N 0.517 109.402 108.800 0.142 0.000 2.443 87 G HA2 -0.024 3.913 3.960 -0.038 0.000 0.219 87 G HA3 -0.024 3.913 3.960 -0.038 0.000 0.219 87 G C 1.341 176.347 174.900 0.177 0.000 1.131 87 G CA 1.499 46.694 45.100 0.157 0.000 0.775 87 G HN 0.804 nan 8.290 nan 0.000 0.547 88 D N -0.413 120.062 120.400 0.126 0.000 2.182 88 D HA 0.126 4.743 4.640 -0.038 0.000 0.201 88 D C 1.971 178.320 176.300 0.082 0.000 0.986 88 D CA 1.463 55.505 54.000 0.071 0.000 0.847 88 D CB -0.629 40.177 40.800 0.010 0.000 0.942 88 D HN 0.587 nan 8.370 nan 0.000 0.467 89 G N -0.480 108.331 108.800 0.019 0.000 2.175 89 G HA2 -0.268 3.669 3.960 -0.038 0.000 0.244 89 G HA3 -0.268 3.669 3.960 -0.038 0.000 0.244 89 G C 1.221 175.945 174.900 -0.294 0.000 0.982 89 G CA 0.616 45.571 45.100 -0.241 0.000 0.641 89 G HN 0.792 nan 8.290 nan 0.000 0.527 90 A N -0.378 122.282 122.820 -0.267 0.000 1.877 90 A HA 0.168 4.465 4.320 -0.038 0.000 0.216 90 A C 2.288 179.620 177.584 -0.420 0.000 1.186 90 A CA 2.638 54.358 52.037 -0.528 0.000 0.620 90 A CB -0.382 17.851 19.000 -1.278 0.000 0.822 90 A HN 0.980 nan 8.150 nan 0.000 0.443 91 M N -0.993 118.452 119.600 -0.258 0.000 2.082 91 M HA -0.149 4.308 4.480 -0.038 0.000 0.258 91 M C 1.941 178.165 176.300 -0.126 0.000 1.069 91 M CA 1.718 56.991 55.300 -0.045 0.000 1.102 91 M CB -0.520 32.130 32.600 0.083 0.000 1.336 91 M HN 0.405 nan 8.290 nan 0.000 0.404 92 L N 0.101 121.212 121.223 -0.187 0.000 2.013 92 L HA -0.242 4.076 4.340 -0.038 0.000 0.212 92 L C 2.419 179.151 176.870 -0.231 0.000 1.073 92 L CA 2.120 56.810 54.840 -0.250 0.000 0.753 92 L CB -0.923 40.841 42.059 -0.491 0.000 0.890 92 L HN 0.410 nan 8.230 nan 0.000 0.432 93 R N -0.740 119.603 120.500 -0.262 0.000 2.113 93 R HA -0.206 4.111 4.340 -0.038 0.000 0.244 93 R C 2.082 178.331 176.300 -0.084 0.000 1.142 93 R CA 1.997 57.984 56.100 -0.189 0.000 0.953 93 R CB -0.224 29.962 30.300 -0.189 0.000 0.860 93 R HN 0.480 nan 8.270 nan 0.000 0.438 94 E N -0.046 120.113 120.200 -0.069 0.000 2.072 94 E HA -0.102 4.225 4.350 -0.038 0.000 0.190 94 E C 2.172 178.833 176.600 0.103 0.000 0.982 94 E CA 1.095 57.509 56.400 0.022 0.000 0.803 94 E CB -0.210 29.425 29.700 -0.108 0.000 0.755 94 E HN 0.225 nan 8.360 nan 0.000 0.453 95 V N 1.609 121.524 119.914 0.002 0.000 2.332 95 V HA -0.249 3.848 4.120 -0.038 0.000 0.248 95 V C 2.382 178.538 176.094 0.104 0.000 1.055 95 V CA 2.120 64.436 62.300 0.027 0.000 1.038 95 V CB -1.003 30.790 31.823 -0.050 0.000 0.651 95 V HN 0.271 nan 8.190 nan 0.000 0.450 96 T N -0.304 114.275 114.554 0.041 0.000 2.822 96 T HA -0.248 4.079 4.350 -0.038 0.000 0.270 96 T C 1.890 176.630 174.700 0.067 0.000 1.064 96 T CA 1.533 63.654 62.100 0.035 0.000 1.131 96 T CB -0.325 68.523 68.868 -0.033 0.000 0.858 96 T HN 0.482 nan 8.240 nan 0.000 0.483 97 R N 0.250 120.810 120.500 0.101 0.000 2.316 97 R HA 0.036 4.354 4.340 -0.038 0.000 0.202 97 R C 0.445 176.717 176.300 -0.046 0.000 1.029 97 R CA 0.455 56.570 56.100 0.026 0.000 1.018 97 R CB -0.012 30.295 30.300 0.012 0.000 0.888 97 R HN 0.528 nan 8.270 nan 0.000 0.471 98 H N 0.840 119.917 119.070 0.010 0.000 2.761 98 H HA 0.123 4.654 4.556 -0.043 0.000 0.284 98 H C 0.489 175.815 175.328 -0.004 0.000 1.105 98 H CA -0.126 55.921 56.048 -0.002 0.000 1.352 98 H CB 1.188 30.959 29.762 0.014 0.000 1.423 98 H HN 0.042 nan 8.280 nan 0.000 0.464 99 K N 1.876 122.301 120.400 0.041 0.000 2.152 99 K HA -0.136 4.161 4.320 -0.038 0.000 0.206 99 K C 1.236 177.867 176.600 0.050 0.000 1.048 99 K CA 0.807 57.112 56.287 0.031 0.000 0.933 99 K CB 0.280 32.778 32.500 -0.003 0.000 0.721 99 K HN 0.414 nan 8.250 nan 0.000 0.447 100 N N 0.738 119.480 118.700 0.071 0.000 2.396 100 N HA -0.059 4.658 4.740 -0.038 0.000 0.180 100 N C 0.188 175.720 175.510 0.037 0.000 1.028 100 N CA 0.357 53.443 53.050 0.059 0.000 0.893 100 N CB -0.065 38.471 38.487 0.082 0.000 0.967 100 N HN -0.092 nan 8.380 nan 0.000 0.440 101 V N 2.533 122.477 119.914 0.050 0.000 2.599 101 V HA -0.058 4.039 4.120 -0.038 0.000 0.300 101 V C 1.445 177.549 176.094 0.016 0.000 1.034 101 V CA 0.362 62.668 62.300 0.011 0.000 1.115 101 V CB 0.844 32.688 31.823 0.035 0.000 0.934 101 V HN 0.392 nan 8.190 nan 0.000 0.485 102 E N 2.779 122.968 120.200 -0.019 0.000 2.465 102 E HA 0.177 4.505 4.350 -0.038 0.000 0.209 102 E C 0.462 177.148 176.600 0.143 0.000 0.951 102 E CA 0.266 56.691 56.400 0.042 0.000 0.997 102 E CB 0.837 30.548 29.700 0.019 0.000 1.025 102 E HN 0.612 nan 8.360 nan 0.000 0.500 103 S N 0.775 116.608 115.700 0.221 0.000 2.546 103 S HA 0.614 5.062 4.470 -0.038 0.000 0.272 103 S C -0.921 173.833 174.600 0.256 0.000 1.140 103 S CA -0.922 57.448 58.200 0.283 0.000 0.920 103 S CB 1.445 64.877 63.200 0.386 0.000 1.083 103 S HN 0.204 nan 8.310 nan 0.000 0.476 104 I N 2.387 123.087 120.570 0.217 0.000 2.545 104 I HA 0.502 4.649 4.170 -0.038 0.000 0.292 104 I C -0.642 175.580 176.117 0.176 0.000 1.040 104 I CA -0.615 60.808 61.300 0.205 0.000 1.068 104 I CB 2.604 40.756 38.000 0.254 0.000 1.251 104 I HN 0.661 nan 8.210 nan 0.000 0.424 105 T N 6.415 121.019 114.554 0.083 0.000 2.848 105 T HA 0.451 4.778 4.350 -0.038 0.000 0.285 105 T C -0.564 174.125 174.700 -0.019 0.000 0.995 105 T CA -0.487 61.611 62.100 -0.003 0.000 0.970 105 T CB 1.794 70.654 68.868 -0.013 0.000 0.976 105 T HN 0.492 nan 8.240 nan 0.000 0.441 106 M N 4.233 123.888 119.600 0.093 0.000 2.114 106 M HA 0.498 4.956 4.480 -0.038 0.000 0.332 106 M C -1.343 174.984 176.300 0.045 0.000 1.014 106 M CA -0.696 54.690 55.300 0.145 0.000 0.956 106 M CB 0.640 33.506 32.600 0.442 0.000 1.551 106 M HN 0.340 nan 8.290 nan 0.000 0.427 107 V N 4.185 124.073 119.914 -0.042 0.000 2.439 107 V HA 0.474 4.571 4.120 -0.038 0.000 0.282 107 V C -0.394 175.728 176.094 0.046 0.000 1.039 107 V CA -0.331 61.965 62.300 -0.008 0.000 0.913 107 V CB 1.532 33.284 31.823 -0.119 0.000 0.983 107 V HN 0.798 nan 8.190 nan 0.000 0.460 108 E N 2.766 123.013 120.200 0.078 0.000 2.356 108 E HA 0.441 4.768 4.350 -0.038 0.000 0.275 108 E C 0.219 176.860 176.600 0.069 0.000 0.904 108 E CA -0.697 55.749 56.400 0.075 0.000 0.757 108 E CB 1.844 31.599 29.700 0.092 0.000 1.232 108 E HN 0.379 nan 8.360 nan 0.000 0.442 109 I N 1.883 122.486 120.570 0.054 0.000 2.208 109 I HA -0.082 4.065 4.170 -0.038 0.000 0.245 109 I C 0.116 176.259 176.117 0.043 0.000 1.097 109 I CA 1.877 63.205 61.300 0.046 0.000 1.363 109 I CB 0.101 38.121 38.000 0.033 0.000 1.051 109 I HN 0.624 nan 8.210 nan 0.000 0.413 110 D N -1.728 118.696 120.400 0.040 0.000 2.655 110 D HA 0.264 4.882 4.640 -0.038 0.000 0.229 110 D C 0.292 176.613 176.300 0.035 0.000 1.229 110 D CA 0.017 54.037 54.000 0.034 0.000 0.807 110 D CB 1.235 42.049 40.800 0.024 0.000 1.514 110 D HN -0.014 nan 8.370 nan 0.000 0.444 111 A N 0.848 123.686 122.820 0.030 0.000 2.168 111 A HA 0.193 4.491 4.320 -0.038 0.000 0.215 111 A C 1.868 179.467 177.584 0.025 0.000 1.152 111 A CA 1.740 53.791 52.037 0.023 0.000 0.716 111 A CB -0.839 18.171 19.000 0.016 0.000 0.794 111 A HN 0.677 nan 8.150 nan 0.000 0.465 112 G N -0.629 108.189 108.800 0.029 0.000 2.414 112 G HA2 -0.143 3.794 3.960 -0.038 0.000 0.215 112 G HA3 -0.143 3.794 3.960 -0.038 0.000 0.215 112 G C 1.553 176.492 174.900 0.064 0.000 1.188 112 G CA 1.044 46.169 45.100 0.041 0.000 0.783 112 G HN 0.467 nan 8.290 nan 0.000 0.537 113 V N 0.478 120.412 119.914 0.033 0.000 2.688 113 V HA -0.135 3.962 4.120 -0.038 0.000 0.256 113 V C 2.786 178.955 176.094 0.125 0.000 1.084 113 V CA 1.845 64.172 62.300 0.045 0.000 1.103 113 V CB -0.090 31.739 31.823 0.011 0.000 0.688 113 V HN 0.187 nan 8.190 nan 0.000 0.480 114 V N 0.355 120.320 119.914 0.085 0.000 2.426 114 V HA -0.092 4.005 4.120 -0.038 0.000 0.242 114 V C 2.646 178.752 176.094 0.020 0.000 1.036 114 V CA 1.818 64.153 62.300 0.058 0.000 1.044 114 V CB -0.310 31.505 31.823 -0.014 0.000 0.688 114 V HN 0.756 nan 8.190 nan 0.000 0.462 115 S N 0.043 115.745 115.700 0.004 0.000 2.453 115 S HA -0.165 4.283 4.470 -0.038 0.000 0.231 115 S C 1.901 176.528 174.600 0.045 0.000 1.005 115 S CA 1.223 59.413 58.200 -0.017 0.000 0.949 115 S CB -0.708 62.481 63.200 -0.018 0.000 0.774 115 S HN 0.512 nan 8.310 nan 0.000 0.510 116 F N 2.084 122.020 119.950 -0.024 0.000 2.031 116 F HA -0.099 4.405 4.527 -0.038 0.000 0.295 116 F C 2.478 178.299 175.800 0.036 0.000 1.133 116 F CA 1.409 59.414 58.000 0.008 0.000 1.188 116 F CB -0.999 37.980 39.000 -0.035 0.000 0.974 116 F HN 0.270 nan 8.300 nan 0.000 0.473 117 C N 0.988 120.374 119.300 0.143 0.000 2.411 117 C HA -0.166 4.271 4.460 -0.038 0.000 0.279 117 C C 2.867 177.827 174.990 -0.050 0.000 1.288 117 C CA 1.248 60.270 59.018 0.006 0.000 1.764 117 C CB -1.472 26.321 27.740 0.088 0.000 1.974 117 C HN 0.494 nan 8.230 nan 0.000 0.498 118 R N 0.480 120.978 120.500 -0.003 0.000 2.105 118 R HA -0.203 4.114 4.340 -0.038 0.000 0.239 118 R C 2.333 178.572 176.300 -0.101 0.000 1.135 118 R CA 1.832 57.939 56.100 0.011 0.000 0.967 118 R CB -0.306 29.990 30.300 -0.007 0.000 0.861 118 R HN 0.708 nan 8.270 nan 0.000 0.442 119 Q N -1.135 118.528 119.800 -0.227 0.000 2.089 119 Q HA -0.143 4.174 4.340 -0.038 0.000 0.195 119 Q C 1.171 176.877 176.000 -0.491 0.000 0.963 119 Q CA 1.257 56.819 55.803 -0.401 0.000 0.834 119 Q CB 0.046 28.429 28.738 -0.591 0.000 0.906 119 Q HN 0.374 nan 8.270 nan 0.000 0.452 120 Y N -0.192 119.874 120.300 -0.390 0.000 2.476 120 Y HA 0.219 4.746 4.550 -0.038 0.000 0.283 120 Y C 0.533 176.284 175.900 -0.247 0.000 1.109 120 Y CA 0.382 58.262 58.100 -0.367 0.000 1.246 120 Y CB 0.787 38.877 38.460 -0.617 0.000 1.068 120 Y HN 0.023 nan 8.280 nan 0.000 0.552 121 L N 2.579 123.742 121.223 -0.100 0.000 2.679 121 L HA 0.259 4.576 4.340 -0.038 0.000 0.238 121 L C -1.745 175.127 176.870 0.004 0.000 1.330 121 L CA -1.196 53.600 54.840 -0.073 0.000 0.935 121 L CB 0.938 42.823 42.059 -0.290 0.000 1.243 121 L HN -0.064 nan 8.230 nan 0.000 0.484 122 P HA -0.112 nan 4.420 nan 0.000 0.221 122 P C 0.678 177.993 177.300 0.025 0.000 1.150 122 P CA 1.133 64.234 63.100 0.001 0.000 0.800 122 P CB 0.319 32.002 31.700 -0.028 0.000 0.787 123 N N -0.994 117.737 118.700 0.053 0.000 2.467 123 N HA -0.073 4.645 4.740 -0.038 0.000 0.184 123 N C 1.537 177.045 175.510 -0.004 0.000 1.106 123 N CA 0.535 53.595 53.050 0.017 0.000 0.892 123 N CB -0.612 37.878 38.487 0.006 0.000 0.969 123 N HN 0.320 nan 8.380 nan 0.000 0.454 124 H N 1.187 120.210 119.070 -0.078 0.000 2.284 124 H HA -0.044 4.490 4.556 -0.037 0.000 0.304 124 H C 1.937 177.155 175.328 -0.184 0.000 1.069 124 H CA 1.978 57.954 56.048 -0.121 0.000 1.327 124 H CB -0.208 29.493 29.762 -0.101 0.000 1.387 124 H HN 0.504 nan 8.280 nan 0.000 0.498 125 N N 0.517 119.188 118.700 -0.047 0.000 2.216 125 N HA -0.083 4.634 4.740 -0.038 0.000 0.183 125 N C 0.906 176.295 175.510 -0.202 0.000 1.017 125 N CA 1.183 54.081 53.050 -0.253 0.000 0.861 125 N CB 0.009 38.282 38.487 -0.356 0.000 0.986 125 N HN 0.315 nan 8.380 nan 0.000 0.428 126 A N -0.731 122.027 122.820 -0.103 0.000 2.687 126 A HA 0.019 4.316 4.320 -0.038 0.000 0.299 126 A C 1.326 178.859 177.584 -0.084 0.000 1.497 126 A CA 1.250 53.239 52.037 -0.081 0.000 0.751 126 A CB -2.242 16.706 19.000 -0.086 0.000 1.048 126 A HN 1.650 nan 8.150 nan 0.000 0.464 127 G N -1.845 106.914 108.800 -0.069 0.000 2.184 127 G HA2 -0.184 3.753 3.960 -0.038 0.000 0.264 127 G HA3 -0.184 3.753 3.960 -0.038 0.000 0.264 127 G C 1.499 176.353 174.900 -0.077 0.000 0.975 127 G CA 1.699 46.774 45.100 -0.043 0.000 0.642 127 G HN 2.222 nan 8.290 nan 0.000 0.536 128 S N -0.994 114.596 115.700 -0.183 0.000 2.419 128 S HA -0.084 4.364 4.470 -0.038 0.000 0.235 128 S C 2.003 176.426 174.600 -0.296 0.000 1.019 128 S CA 1.959 59.998 58.200 -0.267 0.000 0.982 128 S CB -0.305 62.649 63.200 -0.410 0.000 0.789 128 S HN 0.584 nan 8.310 nan 0.000 0.490 129 Y N 1.947 122.137 120.300 -0.184 0.000 2.352 129 Y HA 0.022 4.550 4.550 -0.036 0.000 0.292 129 Y C 2.160 178.061 175.900 0.001 0.000 1.136 129 Y CA 0.817 58.802 58.100 -0.193 0.000 1.227 129 Y CB -0.349 38.050 38.460 -0.102 0.000 0.991 129 Y HN 0.353 nan 8.280 nan 0.000 0.545 130 D N -0.139 120.343 120.400 0.136 0.000 2.371 130 D HA -0.116 4.502 4.640 -0.038 0.000 0.221 130 D C 0.265 176.630 176.300 0.109 0.000 0.986 130 D CA 0.547 54.618 54.000 0.118 0.000 0.899 130 D CB -0.182 40.660 40.800 0.070 0.000 0.902 130 D HN 0.357 nan 8.370 nan 0.000 0.530 131 D N 1.171 121.628 120.400 0.096 0.000 2.417 131 D HA -0.013 4.604 4.640 -0.038 0.000 0.250 131 D C -1.498 174.894 176.300 0.154 0.000 1.166 131 D CA -1.537 52.520 54.000 0.095 0.000 0.881 131 D CB 2.033 42.870 40.800 0.062 0.000 1.164 131 D HN -0.089 nan 8.370 nan 0.000 0.467 132 P HA -0.094 nan 4.420 nan 0.000 0.218 132 P C 0.777 178.152 177.300 0.125 0.000 1.146 132 P CA 1.097 64.261 63.100 0.108 0.000 0.813 132 P CB 0.230 31.976 31.700 0.076 0.000 0.778 133 R N -2.600 117.988 120.500 0.146 0.000 2.310 133 R HA 0.142 4.459 4.340 -0.038 0.000 0.202 133 R C 0.530 176.954 176.300 0.207 0.000 0.933 133 R CA -0.247 55.945 56.100 0.152 0.000 1.054 133 R CB -0.319 30.065 30.300 0.140 0.000 0.985 133 R HN 0.184 nan 8.270 nan 0.000 0.489 134 F N 1.991 121.987 119.950 0.076 0.000 2.384 134 F HA 0.305 4.809 4.527 -0.038 0.000 0.338 134 F C -0.100 175.756 175.800 0.094 0.000 1.103 134 F CA -0.688 57.364 58.000 0.088 0.000 1.157 134 F CB 0.759 39.822 39.000 0.104 0.000 1.167 134 F HN -0.358 nan 8.300 nan 0.000 0.529 135 K N 6.798 126.649 120.400 -0.915 0.000 2.507 135 K HA 0.417 4.714 4.320 -0.038 0.000 0.251 135 K C -2.120 173.852 176.600 -1.047 0.000 0.943 135 K CA -0.937 54.870 56.287 -0.800 0.000 0.794 135 K CB 1.897 34.236 32.500 -0.268 0.000 1.188 135 K HN 0.697 nan 8.250 nan 0.000 0.428 136 L N 4.567 125.327 121.223 -0.771 0.000 2.307 136 L HA 0.474 4.791 4.340 -0.038 0.000 0.282 136 L C -1.247 175.566 176.870 -0.095 0.000 1.051 136 L CA -0.343 54.323 54.840 -0.290 0.000 0.804 136 L CB 1.647 43.681 42.059 -0.041 0.000 1.197 136 L HN 0.322 nan 8.230 nan 0.000 0.431 137 V N 5.758 125.677 119.914 0.008 0.000 2.680 137 V HA 0.500 4.597 4.120 -0.038 0.000 0.309 137 V C -0.374 175.778 176.094 0.097 0.000 1.052 137 V CA -0.712 61.639 62.300 0.085 0.000 0.908 137 V CB 1.976 33.927 31.823 0.212 0.000 1.001 137 V HN 0.489 nan 8.190 nan 0.000 0.431 138 I N 3.915 124.539 120.570 0.089 0.000 2.312 138 I HA 0.673 4.820 4.170 -0.038 0.000 0.290 138 I C -0.410 175.767 176.117 0.100 0.000 1.008 138 I CA 0.135 61.483 61.300 0.081 0.000 1.226 138 I CB 0.843 38.874 38.000 0.052 0.000 1.371 138 I HN 0.770 nan 8.210 nan 0.000 0.468 139 D N 3.749 124.220 120.400 0.118 0.000 2.783 139 D HA 0.081 4.698 4.640 -0.038 0.000 0.253 139 D C -1.235 175.144 176.300 0.132 0.000 1.206 139 D CA -0.485 53.593 54.000 0.131 0.000 0.740 139 D CB 1.442 42.357 40.800 0.192 0.000 1.313 139 D HN 0.384 nan 8.370 nan 0.000 0.427 140 D N 0.135 120.601 120.400 0.111 0.000 2.455 140 D HA 0.298 4.915 4.640 -0.038 0.000 0.241 140 D C 1.422 177.821 176.300 0.165 0.000 1.138 140 D CA 0.913 54.973 54.000 0.101 0.000 0.877 140 D CB 1.388 42.233 40.800 0.075 0.000 1.187 140 D HN 0.447 nan 8.370 nan 0.000 0.451 141 G N 2.411 111.285 108.800 0.124 0.000 2.408 141 G HA2 -0.171 3.767 3.960 -0.038 0.000 0.217 141 G HA3 -0.171 3.767 3.960 -0.038 0.000 0.217 141 G C 1.548 176.650 174.900 0.337 0.000 1.150 141 G CA 0.752 45.966 45.100 0.190 0.000 0.776 141 G HN 0.483 nan 8.290 nan 0.000 0.542 142 V N 1.177 121.228 119.914 0.228 0.000 2.548 142 V HA -0.106 3.991 4.120 -0.038 0.000 0.249 142 V C 2.421 178.646 176.094 0.219 0.000 1.055 142 V CA 1.657 64.136 62.300 0.299 0.000 1.065 142 V CB -0.461 31.457 31.823 0.158 0.000 0.681 142 V HN 0.368 nan 8.190 nan 0.000 0.462 143 N N 0.013 118.817 118.700 0.174 0.000 2.459 143 N HA -0.086 4.631 4.740 -0.038 0.000 0.181 143 N C 0.932 176.513 175.510 0.118 0.000 1.046 143 N CA 0.535 53.653 53.050 0.113 0.000 0.904 143 N CB -0.333 38.199 38.487 0.075 0.000 0.964 143 N HN 0.438 nan 8.380 nan 0.000 0.444 144 F N 0.122 120.128 119.950 0.093 0.000 2.726 144 F HA 0.129 4.634 4.527 -0.037 0.000 0.296 144 F C 1.475 177.321 175.800 0.076 0.000 1.250 144 F CA -0.058 58.000 58.000 0.096 0.000 1.434 144 F CB -0.064 39.013 39.000 0.128 0.000 1.043 144 F HN -0.137 nan 8.300 nan 0.000 0.508 145 V N -0.000 120.015 119.914 0.168 0.000 3.649 145 V HA -0.032 4.065 4.120 -0.038 0.000 0.275 145 V C 1.679 177.779 176.094 0.011 0.000 1.281 145 V CA 0.916 63.258 62.300 0.068 0.000 1.143 145 V CB -0.387 31.453 31.823 0.029 0.000 0.892 145 V HN 0.330 nan 8.190 nan 0.000 0.441 146 N N 0.213 118.891 118.700 -0.037 0.000 2.290 146 N HA 0.035 4.752 4.740 -0.038 0.000 0.179 146 N C 0.495 175.919 175.510 -0.144 0.000 1.016 146 N CA 0.407 53.393 53.050 -0.106 0.000 0.871 146 N CB 0.038 38.429 38.487 -0.160 0.000 0.987 146 N HN 0.664 nan 8.380 nan 0.000 0.431 147 Q N -1.742 117.932 119.800 -0.209 0.000 0.421 147 Q HA -0.135 4.182 4.340 -0.038 0.000 0.233 147 Q C -0.672 175.159 176.000 -0.282 0.000 1.100 147 Q CA 0.958 56.687 55.803 -0.123 0.000 0.201 147 Q CB -1.035 27.709 28.738 0.009 0.000 5.634 147 Q HN 0.147 nan 8.270 nan 0.000 0.292 148 T N 0.581 115.049 114.554 -0.143 0.000 3.240 148 T HA 0.340 4.667 4.350 -0.038 0.000 0.248 148 T C 0.020 174.675 174.700 -0.075 0.000 0.929 148 T CA 0.370 62.402 62.100 -0.114 0.000 0.939 148 T CB -0.118 68.707 68.868 -0.071 0.000 1.114 148 T HN 0.622 nan 8.240 nan 0.000 0.558 149 S N 0.856 116.513 115.700 -0.072 0.000 3.445 149 S HA -0.202 4.245 4.470 -0.038 0.000 0.319 149 S C 0.546 175.091 174.600 -0.092 0.000 1.209 149 S CA 0.574 58.733 58.200 -0.067 0.000 0.934 149 S CB -1.386 61.775 63.200 -0.065 0.000 0.999 149 S HN 0.732 nan 8.310 nan 0.000 0.582 150 Q N 0.077 119.830 119.800 -0.079 0.000 2.396 150 Q HA 0.553 4.870 4.340 -0.038 0.000 0.221 150 Q C 0.261 176.020 176.000 -0.401 0.000 1.025 150 Q CA 0.243 55.915 55.803 -0.219 0.000 0.946 150 Q CB 1.017 29.707 28.738 -0.080 0.000 1.224 150 Q HN 0.293 nan 8.270 nan 0.000 0.539 151 T N 1.223 115.269 114.554 -0.845 0.000 3.295 151 T HA 0.569 4.896 4.350 -0.038 0.000 0.331 151 T C -1.850 172.337 174.700 -0.854 0.000 1.142 151 T CA -0.500 61.214 62.100 -0.643 0.000 1.078 151 T CB 0.268 68.965 68.868 -0.286 0.000 1.150 151 T HN 0.387 nan 8.240 nan 0.000 0.465 152 F N 1.765 121.743 119.950 0.046 0.000 2.631 152 F HA 0.567 5.070 4.527 -0.039 0.000 0.328 152 F C 1.084 176.913 175.800 0.048 0.000 1.067 152 F CA -0.988 57.049 58.000 0.062 0.000 0.969 152 F CB 1.431 40.448 39.000 0.027 0.000 1.332 152 F HN 0.414 nan 8.300 nan 0.000 0.490 153 D N -0.097 120.433 120.400 0.217 0.000 2.380 153 D HA 0.194 4.812 4.640 -0.038 0.000 0.212 153 D C -0.365 175.865 176.300 -0.116 0.000 1.021 153 D CA 1.029 55.027 54.000 -0.002 0.000 0.884 153 D CB 1.246 41.930 40.800 -0.193 0.000 1.001 153 D HN 0.055 nan 8.370 nan 0.000 0.506 154 V N 1.512 121.383 119.914 -0.071 0.000 2.808 154 V HA 0.395 4.492 4.120 -0.038 0.000 0.308 154 V C -0.650 175.376 176.094 -0.114 0.000 1.099 154 V CA -0.720 61.503 62.300 -0.129 0.000 0.920 154 V CB 2.919 34.618 31.823 -0.207 0.000 1.014 154 V HN -0.125 nan 8.190 nan 0.000 0.425 155 I N 5.167 125.663 120.570 -0.124 0.000 2.389 155 I HA 0.520 4.667 4.170 -0.038 0.000 0.288 155 I C -0.724 175.233 176.117 -0.267 0.000 0.999 155 I CA -0.301 60.906 61.300 -0.155 0.000 1.129 155 I CB 1.749 39.767 38.000 0.030 0.000 1.288 155 I HN 0.418 nan 8.210 nan 0.000 0.444 156 I N 4.951 125.375 120.570 -0.244 0.000 2.362 156 I HA 0.267 4.415 4.170 -0.038 0.000 0.289 156 I C 0.049 176.053 176.117 -0.190 0.000 0.994 156 I CA -0.285 60.858 61.300 -0.262 0.000 1.158 156 I CB 1.793 39.678 38.000 -0.192 0.000 1.315 156 I HN 0.447 nan 8.210 nan 0.000 0.451 157 S N 4.500 120.058 115.700 -0.238 0.000 2.438 157 S HA 0.234 4.681 4.470 -0.038 0.000 0.316 157 S C -0.446 174.143 174.600 -0.019 0.000 1.084 157 S CA -0.483 57.666 58.200 -0.085 0.000 1.107 157 S CB 0.456 63.651 63.200 -0.008 0.000 0.981 157 S HN 0.582 nan 8.310 nan 0.000 0.466 158 D N 4.214 124.642 120.400 0.046 0.000 2.634 158 D HA 0.273 4.891 4.640 -0.038 0.000 0.318 158 D C 0.600 176.996 176.300 0.160 0.000 1.226 158 D CA -0.333 53.757 54.000 0.150 0.000 0.899 158 D CB 0.115 41.015 40.800 0.167 0.000 1.025 158 D HN 0.483 nan 8.370 nan 0.000 0.501 159 C N -0.267 119.133 119.300 0.165 0.000 2.513 159 C HA 0.061 4.498 4.460 -0.038 0.000 0.292 159 C C 1.614 176.662 174.990 0.096 0.000 1.359 159 C CA 0.877 59.985 59.018 0.150 0.000 1.778 159 C CB -0.477 27.407 27.740 0.239 0.000 2.180 159 C HN 0.702 nan 8.230 nan 0.000 0.509 160 T N 1.608 116.200 114.554 0.063 0.000 4.700 160 T HA -0.171 4.157 4.350 -0.038 0.000 0.326 160 T C -0.522 174.121 174.700 -0.095 0.000 0.923 160 T CA 1.874 63.908 62.100 -0.111 0.000 2.025 160 T CB -0.937 67.801 68.868 -0.217 0.000 2.058 160 T HN 0.745 nan 8.240 nan 0.000 0.896 168 S N 0.228 115.968 115.700 0.067 0.000 2.634 168 S HA 0.269 4.716 4.470 -0.038 0.000 0.221 168 S C 1.749 176.263 174.600 -0.144 0.000 0.952 168 S CA 0.417 58.623 58.200 0.009 0.000 0.930 168 S CB -0.653 62.545 63.200 -0.004 0.000 0.780 168 S HN 0.459 nan 8.310 nan 0.000 0.498 169 L N -0.453 120.637 121.223 -0.222 0.000 2.465 169 L HA 0.224 4.541 4.340 -0.038 0.000 0.224 169 L C 0.994 177.441 176.870 -0.706 0.000 1.145 169 L CA 0.810 55.175 54.840 -0.792 0.000 0.834 169 L CB -0.381 41.265 42.059 -0.688 0.000 0.944 169 L HN 0.388 nan 8.230 nan 0.000 0.451 170 F N -1.239 118.627 119.950 -0.139 0.000 2.678 170 F HA 0.075 4.579 4.527 -0.038 0.000 0.305 170 F C 1.671 177.371 175.800 -0.167 0.000 1.090 170 F CA -0.542 57.449 58.000 -0.016 0.000 1.272 170 F CB -0.098 38.952 39.000 0.084 0.000 1.060 170 F HN -0.065 nan 8.300 nan 0.000 0.576 171 T N -1.543 112.954 114.554 -0.096 0.000 2.903 171 T HA 0.025 4.353 4.350 -0.038 0.000 0.314 171 T C 1.425 175.917 174.700 -0.346 0.000 1.078 171 T CA 0.050 62.082 62.100 -0.113 0.000 1.114 171 T CB 1.306 70.148 68.868 -0.043 0.000 0.987 171 T HN 0.233 nan 8.240 nan 0.000 0.548 172 S N 1.009 116.658 115.700 -0.085 0.000 2.474 172 S HA 0.024 4.471 4.470 -0.038 0.000 0.235 172 S C 2.069 176.649 174.600 -0.034 0.000 0.997 172 S CA 0.224 58.475 58.200 0.086 0.000 0.949 172 S CB -0.602 62.795 63.200 0.328 0.000 0.766 172 S HN 0.983 nan 8.310 nan 0.000 0.517 173 A N 0.555 123.330 122.820 -0.075 0.000 2.132 173 A HA 0.369 4.666 4.320 -0.038 0.000 0.213 173 A C 1.632 179.136 177.584 -0.134 0.000 1.154 173 A CA 0.030 52.012 52.037 -0.092 0.000 0.753 173 A CB -0.698 18.299 19.000 -0.005 0.000 0.826 173 A HN 0.545 nan 8.150 nan 0.000 0.469 174 F N -0.605 119.150 119.950 -0.325 0.000 2.186 174 F HA -0.157 4.347 4.527 -0.039 0.000 0.299 174 F C 1.904 177.548 175.800 -0.260 0.000 1.090 174 F CA 1.425 59.257 58.000 -0.280 0.000 1.307 174 F CB -0.015 38.784 39.000 -0.335 0.000 1.019 174 F HN 0.303 nan 8.300 nan 0.000 0.489 175 Y N 0.787 120.807 120.300 -0.467 0.000 2.314 175 Y HA -0.134 4.395 4.550 -0.036 0.000 0.293 175 Y C 2.421 177.772 175.900 -0.915 0.000 1.129 175 Y CA 1.067 58.737 58.100 -0.716 0.000 1.201 175 Y CB -1.313 36.894 38.460 -0.423 0.000 0.999 175 Y HN 0.281 nan 8.280 nan 0.000 0.541 176 E N -0.068 119.549 120.200 -0.971 0.000 2.077 176 E HA -0.134 4.193 4.350 -0.038 0.000 0.193 176 E C 2.571 178.921 176.600 -0.417 0.000 0.989 176 E CA 1.161 57.062 56.400 -0.833 0.000 0.800 176 E CB -0.483 28.881 29.700 -0.559 0.000 0.746 176 E HN 0.425 nan 8.360 nan 0.000 0.452 177 G N 0.679 109.278 108.800 -0.335 0.000 2.459 177 G HA2 -0.325 3.613 3.960 -0.038 0.000 0.217 177 G HA3 -0.325 3.613 3.960 -0.038 0.000 0.217 177 G C 1.755 176.529 174.900 -0.210 0.000 1.183 177 G CA 1.024 46.005 45.100 -0.199 0.000 0.776 177 G HN 0.424 nan 8.290 nan 0.000 0.552 178 C N 0.159 119.221 119.300 -0.398 0.000 2.393 178 C HA -0.023 4.414 4.460 -0.038 0.000 0.276 178 C C 2.788 177.722 174.990 -0.094 0.000 1.215 178 C CA 1.185 60.036 59.018 -0.279 0.000 1.743 178 C CB -0.548 26.895 27.740 -0.496 0.000 2.044 178 C HN 0.406 nan 8.230 nan 0.000 0.464 179 K N 0.718 121.003 120.400 -0.192 0.000 2.097 179 K HA -0.134 4.163 4.320 -0.038 0.000 0.206 179 K C 2.556 179.086 176.600 -0.116 0.000 1.049 179 K CA 1.861 58.028 56.287 -0.200 0.000 0.933 179 K CB -0.260 31.903 32.500 -0.560 0.000 0.717 179 K HN 0.538 nan 8.250 nan 0.000 0.442 180 R N 0.706 121.132 120.500 -0.123 0.000 2.105 180 R HA -0.155 4.162 4.340 -0.038 0.000 0.239 180 R C 2.440 178.728 176.300 -0.020 0.000 1.135 180 R CA 1.938 57.994 56.100 -0.073 0.000 0.967 180 R CB -1.963 28.295 30.300 -0.069 0.000 0.861 180 R HN 0.667 nan 8.270 nan 0.000 0.442 181 C N -1.288 118.027 119.300 0.025 0.000 2.697 181 C HA 0.524 4.962 4.460 -0.038 0.000 0.267 181 C C 1.078 176.129 174.990 0.101 0.000 1.278 181 C CA -1.182 57.880 59.018 0.074 0.000 1.708 181 C CB -1.348 26.508 27.740 0.194 0.000 1.860 181 C HN 0.495 nan 8.230 nan 0.000 0.589 182 L N 3.086 124.372 121.223 0.106 0.000 2.367 182 L HA 0.235 4.552 4.340 -0.038 0.000 0.275 182 L C 0.121 177.048 176.870 0.095 0.000 1.129 182 L CA 0.186 55.111 54.840 0.141 0.000 0.839 182 L CB 0.227 42.389 42.059 0.171 0.000 1.133 182 L HN 0.306 nan 8.230 nan 0.000 0.453 183 N N 4.669 123.431 118.700 0.103 0.000 2.340 183 N HA 0.054 4.771 4.740 -0.038 0.000 0.236 183 N C -1.520 174.051 175.510 0.102 0.000 1.296 183 N CA -1.253 51.847 53.050 0.084 0.000 0.896 183 N CB 0.351 38.904 38.487 0.110 0.000 1.127 183 N HN 0.316 nan 8.380 nan 0.000 0.442 184 P HA -0.061 nan 4.420 nan 0.000 0.216 184 P C 0.722 178.082 177.300 0.100 0.000 1.153 184 P CA 1.405 64.552 63.100 0.077 0.000 0.858 184 P CB 0.040 31.774 31.700 0.057 0.000 0.789 185 G N -1.006 107.869 108.800 0.126 0.000 3.141 185 G HA2 0.255 4.192 3.960 -0.038 0.000 0.218 185 G HA3 0.255 4.192 3.960 -0.038 0.000 0.218 185 G C 0.789 175.791 174.900 0.169 0.000 1.170 185 G CA 0.128 45.295 45.100 0.112 0.000 0.769 185 G HN 0.441 nan 8.290 nan 0.000 0.546 186 G N -0.030 108.884 108.800 0.190 0.000 2.667 186 G HA2 0.465 4.403 3.960 -0.038 0.000 0.250 186 G HA3 0.465 4.403 3.960 -0.038 0.000 0.250 186 G C -0.447 174.495 174.900 0.071 0.000 1.212 186 G CA -0.401 44.809 45.100 0.182 0.000 0.874 186 G HN 0.251 nan 8.290 nan 0.000 0.561 187 I N -0.512 120.036 120.570 -0.036 0.000 2.608 187 I HA 0.385 4.533 4.170 -0.038 0.000 0.295 187 I C -1.252 174.733 176.117 -0.219 0.000 1.049 187 I CA -0.679 60.456 61.300 -0.274 0.000 1.063 187 I CB 2.389 40.110 38.000 -0.466 0.000 1.248 187 I HN 0.401 nan 8.210 nan 0.000 0.424 188 F N 7.136 126.781 119.950 -0.509 0.000 2.467 188 F HA 0.712 5.216 4.527 -0.037 0.000 0.336 188 F C -0.640 174.918 175.800 -0.404 0.000 1.123 188 F CA -0.676 57.077 58.000 -0.412 0.000 0.964 188 F CB 1.373 40.063 39.000 -0.516 0.000 1.136 188 F HN 0.217 nan 8.300 nan 0.000 0.447 189 V N 2.981 122.386 119.914 -0.848 0.000 2.769 189 V HA 1.032 5.130 4.120 -0.038 0.000 0.312 189 V C -0.980 174.641 176.094 -0.788 0.000 1.061 189 V CA -0.483 61.476 62.300 -0.568 0.000 0.931 189 V CB 0.988 32.709 31.823 -0.171 0.000 1.010 189 V HN 1.283 nan 8.190 nan 0.000 0.433 190 A N 2.631 125.229 122.820 -0.370 0.000 2.574 190 A HA 0.689 4.986 4.320 -0.038 0.000 0.297 190 A C -0.786 176.862 177.584 0.107 0.000 1.062 190 A CA -0.687 51.247 52.037 -0.173 0.000 0.686 190 A CB 1.978 20.905 19.000 -0.122 0.000 1.285 190 A HN 1.120 nan 8.150 nan 0.000 0.403 191 Q N 1.605 121.509 119.800 0.174 0.000 2.304 191 Q HA 0.159 4.476 4.340 -0.038 0.000 0.260 191 Q C -0.778 175.335 176.000 0.189 0.000 0.965 191 Q CA 0.399 56.306 55.803 0.174 0.000 0.898 191 Q CB 0.630 29.532 28.738 0.274 0.000 1.196 191 Q HN 0.850 nan 8.270 nan 0.000 0.402 192 N N 2.517 121.228 118.700 0.019 0.000 2.299 192 N HA 0.181 4.899 4.740 -0.038 0.000 0.246 192 N C -0.292 175.195 175.510 -0.039 0.000 1.254 192 N CA 0.597 53.725 53.050 0.130 0.000 0.879 192 N CB 0.458 39.101 38.487 0.261 0.000 1.214 192 N HN 0.893 nan 8.380 nan 0.000 0.510 193 G N 0.865 109.581 108.800 -0.140 0.000 2.781 193 G HA2 -0.226 3.711 3.960 -0.038 0.000 0.683 193 G HA3 -0.226 3.711 3.960 -0.038 0.000 0.683 193 G C -0.287 174.531 174.900 -0.136 0.000 1.390 193 G CA -0.306 44.707 45.100 -0.145 0.000 0.850 193 G HN 0.395 nan 8.290 nan 0.000 0.557 194 V N -1.212 118.665 119.914 -0.061 0.000 2.686 194 V HA 0.539 4.637 4.120 -0.038 0.000 0.295 194 V C 1.270 177.380 176.094 0.026 0.000 1.055 194 V CA 0.526 62.824 62.300 -0.004 0.000 1.050 194 V CB 1.092 32.962 31.823 0.078 0.000 0.984 194 V HN 1.391 nan 8.190 nan 0.000 0.482 195 C N 3.915 123.249 119.300 0.057 0.000 2.799 195 C HA 0.234 4.671 4.460 -0.038 0.000 0.267 195 C C 1.785 176.905 174.990 0.217 0.000 1.257 195 C CA 0.225 59.299 59.018 0.093 0.000 1.702 195 C CB -1.320 26.427 27.740 0.013 0.000 1.934 195 C HN 1.053 nan 8.230 nan 0.000 0.594 196 F N 1.651 121.629 119.950 0.046 0.000 2.075 196 F HA -0.101 4.403 4.527 -0.039 0.000 0.297 196 F C 1.965 177.658 175.800 -0.178 0.000 1.113 196 F CA 1.803 59.739 58.000 -0.107 0.000 1.218 196 F CB -0.493 38.413 39.000 -0.155 0.000 0.984 196 F HN 0.085 nan 8.300 nan 0.000 0.472 197 L N -0.674 120.438 121.223 -0.185 0.000 2.046 197 L HA -0.111 4.206 4.340 -0.038 0.000 0.208 197 L C 0.078 176.807 176.870 -0.234 0.000 1.077 197 L CA 1.088 55.770 54.840 -0.264 0.000 0.747 197 L CB -0.660 41.358 42.059 -0.068 0.000 0.896 197 L HN 0.340 nan 8.230 nan 0.000 0.432 198 Q N -2.517 117.206 119.800 -0.129 0.000 2.391 198 Q HA 0.355 4.673 4.340 -0.038 0.000 0.279 198 Q C -0.789 175.185 176.000 -0.043 0.000 1.028 198 Q CA -0.598 55.154 55.803 -0.085 0.000 0.836 198 Q CB 1.453 30.163 28.738 -0.046 0.000 1.414 198 Q HN -0.115 nan 8.270 nan 0.000 0.397 199 Q N 0.414 120.194 119.800 -0.034 0.000 2.149 199 Q HA 0.219 4.537 4.340 -0.038 0.000 0.221 199 Q C 0.090 176.077 176.000 -0.023 0.000 0.807 199 Q CA 0.096 55.880 55.803 -0.031 0.000 1.000 199 Q CB 0.922 29.652 28.738 -0.012 0.000 1.157 199 Q HN 0.764 nan 8.270 nan 0.000 0.487 200 E N 1.143 121.339 120.200 -0.007 0.000 2.077 200 E HA -0.187 4.141 4.350 -0.038 0.000 0.193 200 E C 1.284 177.911 176.600 0.045 0.000 0.989 200 E CA 1.158 57.569 56.400 0.019 0.000 0.800 200 E CB 0.100 29.808 29.700 0.015 0.000 0.746 200 E HN 0.378 nan 8.360 nan 0.000 0.452 201 E N 0.239 120.457 120.200 0.030 0.000 2.058 201 E HA -0.248 4.080 4.350 -0.038 0.000 0.194 201 E C 2.055 178.729 176.600 0.122 0.000 0.997 201 E CA 1.108 57.545 56.400 0.062 0.000 0.801 201 E CB -0.181 29.525 29.700 0.009 0.000 0.746 201 E HN 0.302 nan 8.360 nan 0.000 0.450 202 A N 0.844 123.679 122.820 0.025 0.000 1.902 202 A HA -0.185 4.112 4.320 -0.038 0.000 0.217 202 A C 2.140 179.840 177.584 0.194 0.000 1.181 202 A CA 1.187 53.208 52.037 -0.028 0.000 0.623 202 A CB -0.567 18.158 19.000 -0.458 0.000 0.818 202 A HN 0.169 nan 8.150 nan 0.000 0.443 203 I N -0.422 120.221 120.570 0.122 0.000 2.226 203 I HA -0.237 3.910 4.170 -0.038 0.000 0.245 203 I C 2.283 178.545 176.117 0.243 0.000 1.100 203 I CA 1.852 63.248 61.300 0.160 0.000 1.374 203 I CB -0.360 37.689 38.000 0.081 0.000 1.057 203 I HN 0.380 nan 8.210 nan 0.000 0.413 204 D N 0.356 120.889 120.400 0.222 0.000 2.084 204 D HA -0.157 4.460 4.640 -0.038 0.000 0.196 204 D C 2.274 178.780 176.300 0.343 0.000 0.985 204 D CA 1.504 55.651 54.000 0.245 0.000 0.826 204 D CB 0.097 41.018 40.800 0.201 0.000 0.978 204 D HN 0.075 nan 8.370 nan 0.000 0.456 205 S N -0.826 115.117 115.700 0.406 0.000 2.368 205 S HA -0.265 4.182 4.470 -0.038 0.000 0.226 205 S C 1.854 176.685 174.600 0.385 0.000 1.044 205 S CA 1.368 59.850 58.200 0.470 0.000 1.062 205 S CB -0.670 62.858 63.200 0.546 0.000 0.931 205 S HN 0.444 nan 8.310 nan 0.000 0.440 206 H N 1.561 120.850 119.070 0.364 0.000 2.319 206 H HA -0.052 4.480 4.556 -0.039 0.000 0.299 206 H C 2.484 177.935 175.328 0.206 0.000 1.092 206 H CA 2.091 58.296 56.048 0.261 0.000 1.302 206 H CB -0.292 29.677 29.762 0.345 0.000 1.373 206 H HN 0.293 nan 8.280 nan 0.000 0.497 207 R N 0.629 121.384 120.500 0.425 0.000 2.080 207 R HA -0.181 4.137 4.340 -0.038 0.000 0.236 207 R C 2.773 179.229 176.300 0.260 0.000 1.137 207 R CA 2.665 58.951 56.100 0.310 0.000 0.943 207 R CB -0.195 30.243 30.300 0.229 0.000 0.846 207 R HN 0.360 nan 8.270 nan 0.000 0.431 208 K N 0.840 121.434 120.400 0.323 0.000 2.002 208 K HA -0.089 4.209 4.320 -0.038 0.000 0.209 208 K C 2.172 179.043 176.600 0.452 0.000 1.048 208 K CA 1.678 58.225 56.287 0.434 0.000 0.930 208 K CB -1.171 31.674 32.500 0.576 0.000 0.714 208 K HN 0.276 nan 8.250 nan 0.000 0.438 209 L N 1.111 122.482 121.223 0.247 0.000 2.127 209 L HA -0.168 4.149 4.340 -0.038 0.000 0.211 209 L C 2.733 179.732 176.870 0.216 0.000 1.089 209 L CA 1.420 56.317 54.840 0.096 0.000 0.757 209 L CB -0.195 41.723 42.059 -0.236 0.000 0.899 209 L HN 0.339 nan 8.230 nan 0.000 0.434 210 S N -2.017 113.748 115.700 0.109 0.000 2.447 210 S HA -0.196 4.252 4.470 -0.038 0.000 0.233 210 S C 1.830 176.491 174.600 0.102 0.000 1.006 210 S CA 0.596 58.846 58.200 0.083 0.000 0.957 210 S CB -0.422 62.823 63.200 0.076 0.000 0.773 210 S HN 0.535 nan 8.310 nan 0.000 0.507 211 H N -1.096 117.922 119.070 -0.087 0.000 2.457 211 H HA -0.077 4.456 4.556 -0.038 0.000 0.294 211 H C 1.052 176.039 175.328 -0.569 0.000 1.064 211 H CA 1.308 57.133 56.048 -0.372 0.000 1.330 211 H CB 0.129 29.535 29.762 -0.593 0.000 1.395 211 H HN 0.487 nan 8.280 nan 0.000 0.541 212 Y N -1.600 118.639 120.300 -0.103 0.000 2.462 212 Y HA 0.195 4.721 4.550 -0.039 0.000 0.253 212 Y C -0.342 175.159 175.900 -0.665 0.000 1.095 212 Y CA -0.308 57.521 58.100 -0.451 0.000 1.283 212 Y CB 0.613 38.739 38.460 -0.557 0.000 1.138 212 Y HN -0.030 nan 8.280 nan 0.000 0.522 213 F N -0.741 119.221 119.950 0.021 0.000 2.563 213 F HA 0.316 4.821 4.527 -0.036 0.000 0.316 213 F C 1.123 176.917 175.800 -0.010 0.000 1.076 213 F CA -1.020 56.971 58.000 -0.015 0.000 0.921 213 F CB 1.751 40.714 39.000 -0.061 0.000 1.209 213 F HN -0.242 nan 8.300 nan 0.000 0.462 214 S N -1.140 114.674 115.700 0.190 0.000 2.528 214 S HA 0.083 4.530 4.470 -0.038 0.000 0.219 214 S C -0.133 174.548 174.600 0.135 0.000 0.985 214 S CA 0.251 58.526 58.200 0.126 0.000 0.914 214 S CB -0.246 63.011 63.200 0.095 0.000 0.776 214 S HN 0.658 nan 8.310 nan 0.000 0.526 215 D N 0.383 120.876 120.400 0.156 0.000 2.575 215 D HA 0.530 5.147 4.640 -0.038 0.000 0.250 215 D C -1.608 174.761 176.300 0.114 0.000 1.279 215 D CA -0.406 53.686 54.000 0.154 0.000 0.925 215 D CB 1.985 42.903 40.800 0.196 0.000 1.261 215 D HN 0.023 nan 8.370 nan 0.000 0.567 216 V N 3.275 123.215 119.914 0.043 0.000 2.525 216 V HA 0.959 5.056 4.120 -0.038 0.000 0.299 216 V C 0.650 176.697 176.094 -0.078 0.000 1.034 216 V CA -0.312 61.913 62.300 -0.126 0.000 0.863 216 V CB 1.347 32.916 31.823 -0.423 0.000 0.999 216 V HN 0.672 nan 8.190 nan 0.000 0.423 217 G N 3.093 111.869 108.800 -0.040 0.000 2.782 217 G HA2 0.821 4.758 3.960 -0.038 0.000 0.304 217 G HA3 0.821 4.758 3.960 -0.038 0.000 0.304 217 G C -1.955 172.736 174.900 -0.348 0.000 1.315 217 G CA -0.511 44.586 45.100 -0.007 0.000 0.791 217 G HN 0.350 nan 8.290 nan 0.000 0.519 218 F N -0.383 119.725 119.950 0.262 0.000 2.599 218 F HA 0.662 5.165 4.527 -0.039 0.000 0.311 218 F C -0.333 175.542 175.800 0.125 0.000 1.076 218 F CA -0.790 57.326 58.000 0.193 0.000 0.937 218 F CB 2.297 41.356 39.000 0.098 0.000 1.282 218 F HN 0.705 nan 8.300 nan 0.000 0.460 219 Y N -0.088 120.246 120.300 0.056 0.000 2.686 219 Y HA 0.908 5.442 4.550 -0.026 0.000 0.330 219 Y C -1.296 174.644 175.900 0.065 0.000 1.082 219 Y CA -1.380 56.558 58.100 -0.270 0.000 1.158 219 Y CB 1.126 38.959 38.460 -1.045 0.000 1.333 219 Y HN 0.602 nan 8.280 nan 0.000 0.519 220 Q N 0.965 120.852 119.800 0.145 0.000 2.534 220 Q HA 0.910 5.227 4.340 -0.038 0.000 0.290 220 Q C -1.939 174.206 176.000 0.243 0.000 0.991 220 Q CA -0.820 55.081 55.803 0.164 0.000 0.783 220 Q CB 2.126 30.891 28.738 0.046 0.000 1.470 220 Q HN 1.282 nan 8.270 nan 0.000 0.406 221 A N 0.263 123.244 122.820 0.269 0.000 2.612 221 A HA 0.917 5.215 4.320 -0.038 0.000 0.293 221 A C -1.633 176.028 177.584 0.129 0.000 1.075 221 A CA -0.468 51.697 52.037 0.213 0.000 0.680 221 A CB 1.576 20.692 19.000 0.194 0.000 1.279 221 A HN 1.363 nan 8.150 nan 0.000 0.411 222 A N 1.199 124.062 122.820 0.072 0.000 2.277 222 A HA 0.666 4.964 4.320 -0.038 0.000 0.318 222 A C -0.911 176.660 177.584 -0.021 0.000 1.339 222 A CA -0.236 51.827 52.037 0.043 0.000 0.875 222 A CB -0.309 18.724 19.000 0.055 0.000 1.158 222 A HN 0.686 nan 8.150 nan 0.000 0.514 223 I N 4.902 125.470 120.570 -0.003 0.000 2.304 223 I HA 0.321 4.468 4.170 -0.038 0.000 0.291 223 I C -1.558 174.508 176.117 -0.085 0.000 1.018 223 I CA -1.744 59.500 61.300 -0.094 0.000 1.260 223 I CB 1.577 39.522 38.000 -0.092 0.000 1.390 223 I HN 0.417 nan 8.210 nan 0.000 0.475 224 P HA -0.177 nan 4.420 nan 0.000 0.216 224 P C 1.154 178.424 177.300 -0.050 0.000 1.154 224 P CA 1.574 64.681 63.100 0.011 0.000 0.865 224 P CB 0.112 31.897 31.700 0.142 0.000 0.789 225 T N -3.005 111.417 114.554 -0.219 0.000 3.100 225 T HA 0.027 4.354 4.350 -0.038 0.000 0.253 225 T C -0.072 174.556 174.700 -0.119 0.000 1.118 225 T CA 0.387 62.322 62.100 -0.275 0.000 1.058 225 T CB -0.385 68.188 68.868 -0.490 0.000 0.953 225 T HN -0.031 nan 8.240 nan 0.000 0.515 226 Y N 1.674 121.983 120.300 0.016 0.000 2.594 226 Y HA 0.412 4.938 4.550 -0.039 0.000 0.342 226 Y C 0.014 175.989 175.900 0.124 0.000 1.010 226 Y CA -2.897 55.239 58.100 0.060 0.000 1.270 226 Y CB -0.698 37.764 38.460 0.003 0.000 1.125 226 Y HN 0.152 nan 8.280 nan 0.000 0.513 227 Y N 1.843 122.280 120.300 0.229 0.000 2.497 227 Y HA 0.414 4.942 4.550 -0.037 0.000 0.334 227 Y C 1.090 177.109 175.900 0.198 0.000 1.199 227 Y CA 0.937 59.150 58.100 0.188 0.000 1.425 227 Y CB 0.788 39.390 38.460 0.237 0.000 1.291 227 Y HN 0.803 nan 8.280 nan 0.000 0.562 228 G N 2.670 111.155 108.800 -0.526 0.000 2.237 228 G HA2 0.307 4.244 3.960 -0.038 0.000 0.153 228 G HA3 0.307 4.244 3.960 -0.038 0.000 0.153 228 G C 0.443 175.209 174.900 -0.224 0.000 1.039 228 G CA 0.161 45.017 45.100 -0.406 0.000 0.719 228 G HN 1.943 nan 8.290 nan 0.000 0.491 229 G N -0.265 108.394 108.800 -0.236 0.000 2.498 229 G HA2 0.023 3.961 3.960 -0.038 0.000 0.245 229 G HA3 0.023 3.961 3.960 -0.038 0.000 0.245 229 G C 0.608 175.497 174.900 -0.017 0.000 1.204 229 G CA 0.345 45.372 45.100 -0.121 0.000 0.933 229 G HN 2.060 nan 8.290 nan 0.000 0.574 230 I N -0.634 119.951 120.570 0.026 0.000 2.638 230 I HA 0.700 4.847 4.170 -0.038 0.000 0.286 230 I C 0.530 176.645 176.117 -0.003 0.000 1.088 230 I CA -0.515 60.803 61.300 0.030 0.000 1.397 230 I CB 1.187 39.210 38.000 0.037 0.000 1.414 230 I HN 0.946 nan 8.210 nan 0.000 0.566 231 M N 5.221 124.784 119.600 -0.061 0.000 2.598 231 M HA 0.529 4.986 4.480 -0.038 0.000 0.317 231 M C -1.059 174.992 176.300 -0.415 0.000 1.201 231 M CA -0.076 55.091 55.300 -0.222 0.000 0.971 231 M CB 2.003 34.467 32.600 -0.227 0.000 1.657 231 M HN 0.761 nan 8.290 nan 0.000 0.470 232 T N 3.060 117.288 114.554 -0.544 0.000 2.841 232 T HA 0.643 4.971 4.350 -0.038 0.000 0.283 232 T C -1.398 172.936 174.700 -0.610 0.000 1.000 232 T CA -0.261 61.575 62.100 -0.440 0.000 0.977 232 T CB 0.773 69.469 68.868 -0.287 0.000 0.979 232 T HN 0.452 nan 8.240 nan 0.000 0.446 233 F N 1.621 121.473 119.950 -0.164 0.000 2.493 233 F HA 0.645 5.152 4.527 -0.034 0.000 0.329 233 F C 0.627 176.425 175.800 -0.005 0.000 1.126 233 F CA -1.126 56.704 58.000 -0.282 0.000 0.937 233 F CB 1.190 39.576 39.000 -1.024 0.000 1.146 233 F HN 0.684 nan 8.300 nan 0.000 0.442 234 A N 4.030 126.994 122.820 0.239 0.000 2.407 234 A HA 0.323 4.621 4.320 -0.038 0.000 0.248 234 A C -1.123 176.520 177.584 0.098 0.000 1.082 234 A CA -0.296 51.754 52.037 0.020 0.000 0.785 234 A CB 0.412 19.454 19.000 0.069 0.000 1.020 234 A HN 0.878 nan 8.150 nan 0.000 0.489 235 W N 1.741 122.912 121.300 -0.214 0.000 2.647 235 W HA 0.584 5.221 4.660 -0.037 0.000 0.328 235 W C -1.180 175.222 176.519 -0.195 0.000 1.018 235 W CA -0.437 56.866 57.345 -0.069 0.000 1.245 235 W CB 1.620 31.152 29.460 0.121 0.000 1.356 235 W HN 0.988 nan 8.180 nan 0.000 0.443 236 A N 4.046 126.543 122.820 -0.538 0.000 2.398 236 A HA 0.765 5.062 4.320 -0.038 0.000 0.301 236 A C -1.079 176.006 177.584 -0.832 0.000 1.041 236 A CA -0.424 51.188 52.037 -0.707 0.000 0.711 236 A CB 2.178 20.493 19.000 -1.141 0.000 1.240 236 A HN 0.498 nan 8.150 nan 0.000 0.420 237 T N 0.040 114.352 114.554 -0.405 0.000 2.907 237 T HA 0.371 4.698 4.350 -0.038 0.000 0.344 237 T C -0.971 173.839 174.700 0.185 0.000 1.675 237 T CA -0.269 61.785 62.100 -0.077 0.000 1.076 237 T CB 1.348 70.117 68.868 -0.165 0.000 1.483 237 T HN 0.401 nan 8.240 nan 0.000 0.487 238 D N 1.426 121.958 120.400 0.221 0.000 2.348 238 D HA 0.131 4.749 4.640 -0.038 0.000 0.211 238 D C 0.495 176.865 176.300 0.117 0.000 0.998 238 D CA 0.384 54.481 54.000 0.161 0.000 0.873 238 D CB 0.174 41.046 40.800 0.121 0.000 0.925 238 D HN 0.406 nan 8.370 nan 0.000 0.524 239 N N 1.562 120.326 118.700 0.107 0.000 2.521 239 N HA -0.035 4.682 4.740 -0.038 0.000 0.236 239 N C 0.256 175.848 175.510 0.136 0.000 1.067 239 N CA -0.138 52.970 53.050 0.097 0.000 0.939 239 N CB 0.588 39.117 38.487 0.070 0.000 1.201 239 N HN -0.061 nan 8.380 nan 0.000 0.511 240 D N 2.068 122.550 120.400 0.136 0.000 2.363 240 D HA -0.037 4.580 4.640 -0.038 0.000 0.226 240 D C 1.068 177.495 176.300 0.212 0.000 1.020 240 D CA 0.184 54.291 54.000 0.177 0.000 0.892 240 D CB 0.046 40.936 40.800 0.150 0.000 0.900 240 D HN 0.379 nan 8.370 nan 0.000 0.531 241 A N 0.648 123.563 122.820 0.159 0.000 1.975 241 A HA 0.107 4.404 4.320 -0.038 0.000 0.215 241 A C 2.372 180.031 177.584 0.125 0.000 1.170 241 A CA 0.198 52.324 52.037 0.148 0.000 0.656 241 A CB -0.620 18.431 19.000 0.086 0.000 0.821 241 A HN 0.259 nan 8.150 nan 0.000 0.449 242 L N -0.102 121.206 121.223 0.142 0.000 2.189 242 L HA -0.186 4.131 4.340 -0.038 0.000 0.214 242 L C 2.428 179.324 176.870 0.043 0.000 1.097 242 L CA 1.753 56.695 54.840 0.170 0.000 0.764 242 L CB -0.377 41.880 42.059 0.329 0.000 0.900 242 L HN 0.616 nan 8.230 nan 0.000 0.436 243 R N -1.645 118.719 120.500 -0.227 0.000 2.466 243 R HA 0.059 4.376 4.340 -0.038 0.000 0.279 243 R C 0.363 176.041 176.300 -1.037 0.000 0.976 243 R CA -0.020 55.498 56.100 -0.970 0.000 1.081 243 R CB -0.016 29.322 30.300 -1.603 0.000 1.215 243 R HN 0.379 nan 8.270 nan 0.000 0.546 244 H N 0.831 119.741 119.070 -0.267 0.000 2.475 244 H HA 0.271 4.802 4.556 -0.041 0.000 0.276 244 H C -0.007 175.243 175.328 -0.129 0.000 1.126 244 H CA -0.444 55.487 56.048 -0.195 0.000 1.023 244 H CB 0.483 30.174 29.762 -0.118 0.000 1.669 244 H HN 0.073 nan 8.280 nan 0.000 0.573 245 L N 2.092 123.275 121.223 -0.066 0.000 2.439 245 L HA 0.050 4.368 4.340 -0.038 0.000 0.269 245 L C 1.145 177.986 176.870 -0.049 0.000 1.179 245 L CA -0.233 54.584 54.840 -0.039 0.000 0.828 245 L CB 0.623 42.655 42.059 -0.045 0.000 1.106 245 L HN 0.212 nan 8.230 nan 0.000 0.467 246 S N -0.046 115.633 115.700 -0.035 0.000 2.579 246 S HA -0.036 4.411 4.470 -0.038 0.000 0.275 246 S C 1.033 175.596 174.600 -0.061 0.000 1.345 246 S CA -0.018 58.160 58.200 -0.036 0.000 1.031 246 S CB 1.370 64.556 63.200 -0.024 0.000 0.892 246 S HN 0.770 nan 8.310 nan 0.000 0.529 247 T N 0.260 114.779 114.554 -0.058 0.000 2.867 247 T HA -0.145 4.182 4.350 -0.038 0.000 0.268 247 T C 1.542 176.198 174.700 -0.073 0.000 1.057 247 T CA 1.726 63.776 62.100 -0.083 0.000 1.136 247 T CB -0.744 68.084 68.868 -0.067 0.000 0.874 247 T HN 0.846 nan 8.240 nan 0.000 0.466 248 E N -0.101 120.072 120.200 -0.045 0.000 2.049 248 E HA -0.197 4.130 4.350 -0.038 0.000 0.198 248 E C 2.134 178.719 176.600 -0.024 0.000 1.007 248 E CA 1.755 58.138 56.400 -0.028 0.000 0.809 248 E CB -0.397 29.293 29.700 -0.017 0.000 0.749 248 E HN 0.548 nan 8.360 nan 0.000 0.450 249 I N 0.900 121.451 120.570 -0.031 0.000 2.252 249 I HA -0.232 3.915 4.170 -0.038 0.000 0.245 249 I C 2.013 178.114 176.117 -0.028 0.000 1.102 249 I CA 0.995 62.282 61.300 -0.021 0.000 1.385 249 I CB -0.230 37.758 38.000 -0.020 0.000 1.064 249 I HN 0.258 nan 8.210 nan 0.000 0.414 250 I N 0.449 120.971 120.570 -0.081 0.000 2.208 250 I HA -0.294 3.853 4.170 -0.038 0.000 0.245 250 I C 2.481 178.599 176.117 0.001 0.000 1.097 250 I CA 1.517 62.748 61.300 -0.115 0.000 1.363 250 I CB -1.683 36.105 38.000 -0.354 0.000 1.051 250 I HN 0.401 nan 8.210 nan 0.000 0.413 251 Q N 1.571 121.365 119.800 -0.010 0.000 2.084 251 Q HA -0.135 4.182 4.340 -0.038 0.000 0.202 251 Q C 2.235 178.303 176.000 0.114 0.000 0.978 251 Q CA 2.467 58.309 55.803 0.065 0.000 0.844 251 Q CB -0.454 28.294 28.738 0.017 0.000 0.898 251 Q HN 0.438 nan 8.270 nan 0.000 0.426 252 A N 0.777 123.632 122.820 0.058 0.000 1.883 252 A HA -0.230 4.068 4.320 -0.038 0.000 0.217 252 A C 2.141 179.761 177.584 0.060 0.000 1.186 252 A CA 1.783 53.849 52.037 0.049 0.000 0.624 252 A CB -0.571 18.447 19.000 0.029 0.000 0.822 252 A HN 0.485 nan 8.150 nan 0.000 0.444 253 R N -2.125 118.418 120.500 0.071 0.000 2.096 253 R HA -0.089 4.228 4.340 -0.038 0.000 0.235 253 R C 2.000 178.367 176.300 0.111 0.000 1.127 253 R CA 1.471 57.617 56.100 0.077 0.000 0.968 253 R CB -0.516 29.826 30.300 0.070 0.000 0.861 253 R HN 0.571 nan 8.270 nan 0.000 0.440 254 F N 2.088 122.043 119.950 0.007 0.000 2.186 254 F HA -0.128 4.367 4.527 -0.054 0.000 0.299 254 F C 2.508 178.299 175.800 -0.017 0.000 1.090 254 F CA 1.219 59.226 58.000 0.011 0.000 1.307 254 F CB -0.430 38.611 39.000 0.068 0.000 1.019 254 F HN -0.071 nan 8.300 nan 0.000 0.489 255 L N -0.045 121.171 121.223 -0.013 0.000 2.042 255 L HA 0.387 4.704 4.340 -0.038 0.000 0.210 255 L C 1.353 178.116 176.870 -0.178 0.000 1.076 255 L CA 1.708 56.485 54.840 -0.106 0.000 0.749 255 L CB -1.844 40.208 42.059 -0.012 0.000 0.893 255 L HN 0.409 nan 8.230 nan 0.000 0.432 256 A N -1.958 120.790 122.820 -0.121 0.000 2.517 256 A HA 0.780 5.077 4.320 -0.038 0.000 0.297 256 A C 0.195 177.726 177.584 -0.089 0.000 1.050 256 A CA 0.138 52.097 52.037 -0.131 0.000 0.694 256 A CB 0.097 19.047 19.000 -0.083 0.000 1.277 256 A HN 1.856 nan 8.150 nan 0.000 0.400 257 S N 0.421 116.060 115.700 -0.101 0.000 2.549 257 S HA 0.473 4.920 4.470 -0.038 0.000 0.283 257 S C 0.817 175.241 174.600 -0.294 0.000 1.320 257 S CA 0.213 58.314 58.200 -0.165 0.000 1.058 257 S CB 0.189 63.302 63.200 -0.145 0.000 0.882 257 S HN 1.960 nan 8.310 nan 0.000 0.498 258 G N 3.277 111.905 108.800 -0.286 0.000 3.209 258 G HA2 0.479 4.416 3.960 -0.038 0.000 0.274 258 G HA3 0.479 4.416 3.960 -0.038 0.000 0.274 258 G C 0.098 174.770 174.900 -0.380 0.000 0.850 258 G CA -0.419 44.464 45.100 -0.361 0.000 1.907 258 G HN 0.672 nan 8.290 nan 0.000 0.591 259 L N 0.528 121.441 121.223 -0.517 0.000 2.467 259 L HA 0.304 4.621 4.340 -0.038 0.000 0.270 259 L C 0.584 177.282 176.870 -0.287 0.000 1.205 259 L CA -0.323 54.287 54.840 -0.384 0.000 0.828 259 L CB 0.873 42.684 42.059 -0.413 0.000 1.101 259 L HN 0.138 nan 8.230 nan 0.000 0.479 260 K N 1.976 122.310 120.400 -0.111 0.000 2.521 260 K HA 0.362 4.659 4.320 -0.038 0.000 0.248 260 K C -1.164 175.486 176.600 0.085 0.000 0.978 260 K CA -0.277 56.011 56.287 0.003 0.000 0.947 260 K CB 0.557 33.044 32.500 -0.021 0.000 1.165 260 K HN 0.547 nan 8.250 nan 0.000 0.445 261 C N 2.219 121.647 119.300 0.213 0.000 2.345 261 C HA 0.496 4.933 4.460 -0.038 0.000 0.369 261 C C 1.468 176.600 174.990 0.237 0.000 1.273 261 C CA -0.709 58.466 59.018 0.262 0.000 2.310 261 C CB 0.994 28.975 27.740 0.402 0.000 2.219 261 C HN 0.846 nan 8.230 nan 0.000 0.587 262 R N -1.439 119.245 120.500 0.308 0.000 2.419 262 R HA 0.118 4.435 4.340 -0.038 0.000 0.235 262 R C 0.563 177.193 176.300 0.550 0.000 0.899 262 R CA 0.363 56.623 56.100 0.267 0.000 1.048 262 R CB 0.351 30.606 30.300 -0.076 0.000 1.182 262 R HN 0.846 nan 8.270 nan 0.000 0.544 263 Y N -0.577 120.009 120.300 0.478 0.000 2.697 263 Y HA 0.147 4.675 4.550 -0.037 0.000 0.268 263 Y C 0.204 176.230 175.900 0.211 0.000 1.092 263 Y CA -0.495 57.794 58.100 0.314 0.000 1.304 263 Y CB 0.221 38.794 38.460 0.189 0.000 1.446 263 Y HN -0.139 nan 8.280 nan 0.000 0.491 264 Y N 3.850 124.357 120.300 0.344 0.000 2.702 264 Y HA 0.199 4.724 4.550 -0.042 0.000 0.336 264 Y C -0.477 175.403 175.900 -0.033 0.000 1.235 264 Y CA 0.660 58.866 58.100 0.177 0.000 1.492 264 Y CB 0.111 38.719 38.460 0.247 0.000 1.308 264 Y HN 0.485 nan 8.280 nan 0.000 0.589 265 N N 3.357 121.572 118.700 -0.809 0.000 3.185 265 N HA 0.321 5.038 4.740 -0.038 0.000 0.238 265 N C -2.957 171.967 175.510 -0.978 0.000 1.451 265 N CA -1.652 50.880 53.050 -0.863 0.000 0.888 265 N CB 1.461 39.695 38.487 -0.422 0.000 1.413 265 N HN 0.129 nan 8.380 nan 0.000 0.511 266 P HA -0.039 nan 4.420 nan 0.000 0.218 266 P C 1.004 178.128 177.300 -0.293 0.000 1.149 266 P CA 2.099 64.917 63.100 -0.469 0.000 0.817 266 P CB -0.020 31.496 31.700 -0.307 0.000 0.785 267 A N -0.325 122.342 122.820 -0.255 0.000 1.902 267 A HA -0.180 4.117 4.320 -0.038 0.000 0.217 267 A C 2.142 179.636 177.584 -0.150 0.000 1.181 267 A CA 1.355 53.295 52.037 -0.161 0.000 0.623 267 A CB -1.489 17.427 19.000 -0.140 0.000 0.818 267 A HN 0.043 nan 8.150 nan 0.000 0.443 268 I N -0.664 119.763 120.570 -0.237 0.000 2.226 268 I HA -0.229 3.918 4.170 -0.038 0.000 0.245 268 I C 2.304 178.348 176.117 -0.122 0.000 1.100 268 I CA 2.121 63.306 61.300 -0.191 0.000 1.374 268 I CB -1.502 36.343 38.000 -0.258 0.000 1.057 268 I HN 0.669 nan 8.210 nan 0.000 0.413 269 H N 0.684 119.549 119.070 -0.341 0.000 2.267 269 H HA -0.179 4.383 4.556 0.011 0.000 0.297 269 H C 2.283 177.604 175.328 -0.011 0.000 1.080 269 H CA 2.631 58.565 56.048 -0.192 0.000 1.278 269 H CB 0.131 29.764 29.762 -0.215 0.000 1.365 269 H HN 0.134 nan 8.280 nan 0.000 0.489 270 T N 0.185 114.893 114.554 0.258 0.000 2.684 270 T HA -0.200 4.127 4.350 -0.038 0.000 0.267 270 T C 2.115 176.921 174.700 0.177 0.000 1.036 270 T CA 1.398 63.627 62.100 0.216 0.000 1.148 270 T CB -0.637 68.269 68.868 0.064 0.000 0.863 270 T HN 0.586 nan 8.240 nan 0.000 0.436 271 A N 1.080 123.946 122.820 0.077 0.000 2.014 271 A HA 0.319 4.616 4.320 -0.038 0.000 0.218 271 A C 2.607 180.226 177.584 0.058 0.000 1.163 271 A CA 1.484 53.555 52.037 0.055 0.000 0.652 271 A CB -0.900 18.108 19.000 0.013 0.000 0.808 271 A HN 0.492 nan 8.150 nan 0.000 0.449 272 A N -0.870 121.959 122.820 0.015 0.000 1.997 272 A HA -0.130 4.168 4.320 -0.038 0.000 0.221 272 A C 1.726 179.237 177.584 -0.123 0.000 1.172 272 A CA 1.597 53.596 52.037 -0.063 0.000 0.645 272 A CB -0.782 18.108 19.000 -0.182 0.000 0.813 272 A HN 0.520 nan 8.150 nan 0.000 0.454 273 F N -0.133 119.804 119.950 -0.022 0.000 2.780 273 F HA 0.329 4.828 4.527 -0.047 0.000 0.299 273 F C 1.516 177.314 175.800 -0.004 0.000 1.146 273 F CA 0.160 58.138 58.000 -0.038 0.000 1.428 273 F CB -0.053 38.840 39.000 -0.178 0.000 1.115 273 F HN 0.184 nan 8.300 nan 0.000 0.583 274 A N 1.752 124.654 122.820 0.137 0.000 2.404 274 A HA 0.489 4.787 4.320 -0.038 0.000 0.273 274 A C -0.244 177.369 177.584 0.048 0.000 1.144 274 A CA -0.158 51.928 52.037 0.082 0.000 0.806 274 A CB -0.146 18.888 19.000 0.056 0.000 1.080 274 A HN 0.252 nan 8.150 nan 0.000 0.509 275 L N 4.543 125.783 121.223 0.029 0.000 2.334 275 L HA 0.446 4.763 4.340 -0.038 0.000 0.276 275 L C -1.976 174.842 176.870 -0.088 0.000 1.014 275 L CA -2.179 52.640 54.840 -0.035 0.000 0.815 275 L CB 1.864 43.903 42.059 -0.033 0.000 1.268 275 L HN 0.512 nan 8.230 nan 0.000 0.428 276 P HA 0.006 nan 4.420 nan 0.000 0.269 276 P C -0.076 177.079 177.300 -0.242 0.000 1.215 276 P CA -0.281 62.712 63.100 -0.180 0.000 0.780 276 P CB 0.972 32.536 31.700 -0.226 0.000 0.898 277 Q N 2.117 121.867 119.800 -0.083 0.000 2.096 277 Q HA -0.213 4.105 4.340 -0.038 0.000 0.204 277 Q C 2.137 178.110 176.000 -0.044 0.000 0.982 277 Q CA 2.091 57.873 55.803 -0.035 0.000 0.850 277 Q CB -1.397 27.363 28.738 0.035 0.000 0.901 277 Q HN 0.642 nan 8.270 nan 0.000 0.422 278 Y N -1.060 119.238 120.300 -0.002 0.000 2.165 278 Y HA -0.197 4.331 4.550 -0.036 0.000 0.286 278 Y C 1.844 177.722 175.900 -0.036 0.000 1.155 278 Y CA 1.187 59.273 58.100 -0.023 0.000 1.164 278 Y CB -0.937 37.503 38.460 -0.035 0.000 0.978 278 Y HN 0.179 nan 8.280 nan 0.000 0.513 279 L N 0.977 121.806 121.223 -0.657 0.000 2.093 279 L HA -0.165 4.152 4.340 -0.038 0.000 0.208 279 L C 2.301 179.062 176.870 -0.182 0.000 1.085 279 L CA 1.684 56.273 54.840 -0.418 0.000 0.755 279 L CB -0.815 40.916 42.059 -0.546 0.000 0.904 279 L HN 0.395 nan 8.230 nan 0.000 0.435 280 Q N -0.959 118.756 119.800 -0.142 0.000 2.083 280 Q HA -0.183 4.134 4.340 -0.038 0.000 0.198 280 Q C 1.814 177.797 176.000 -0.029 0.000 0.969 280 Q CA 1.487 57.258 55.803 -0.054 0.000 0.838 280 Q CB -0.177 28.543 28.738 -0.029 0.000 0.900 280 Q HN 0.498 nan 8.270 nan 0.000 0.436 281 D N 0.767 121.156 120.400 -0.019 0.000 2.123 281 D HA -0.146 4.471 4.640 -0.038 0.000 0.196 281 D C 1.781 178.080 176.300 -0.001 0.000 0.992 281 D CA 1.365 55.367 54.000 0.003 0.000 0.833 281 D CB -0.154 40.662 40.800 0.026 0.000 0.954 281 D HN 0.250 nan 8.370 nan 0.000 0.455 282 A N 0.295 123.113 122.820 -0.003 0.000 1.940 282 A HA -0.119 4.178 4.320 -0.038 0.000 0.219 282 A C 2.222 179.794 177.584 -0.020 0.000 1.176 282 A CA 0.937 52.971 52.037 -0.004 0.000 0.631 282 A CB -0.611 18.386 19.000 -0.005 0.000 0.814 282 A HN 0.266 nan 8.150 nan 0.000 0.446 283 L N -0.532 120.671 121.223 -0.034 0.000 2.591 283 L HA 0.226 4.544 4.340 -0.038 0.000 0.228 283 L C 1.620 178.455 176.870 -0.058 0.000 1.133 283 L CA -0.035 54.771 54.840 -0.056 0.000 0.880 283 L CB -0.861 41.160 42.059 -0.064 0.000 1.033 283 L HN 0.418 nan 8.230 nan 0.000 0.450 284 A N 0.000 122.804 122.820 -0.027 0.000 2.254 284 A HA 0.000 4.297 4.320 -0.038 0.000 0.244 284 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 284 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486