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 3k9x_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR GLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.313 61.300 0.021 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 17 V N 5.246 125.169 119.914 0.015 0.000 2.407 17 V HA 0.822 4.946 4.120 0.007 0.000 0.278 17 V C 1.003 177.100 176.094 0.005 0.000 1.037 17 V CA 0.870 63.172 62.300 0.004 0.000 0.900 17 V CB 0.722 32.523 31.823 -0.038 0.000 0.983 17 V HN 1.185 nan 8.190 nan 0.000 0.459 18 G N 4.060 112.867 108.800 0.011 0.000 2.525 18 G HA2 0.282 4.246 3.960 0.007 0.000 0.248 18 G HA3 0.282 4.246 3.960 0.007 0.000 0.248 18 G C 0.655 175.557 174.900 0.004 0.000 1.238 18 G CA -0.247 44.859 45.100 0.010 0.000 0.926 18 G HN 2.307 nan 8.290 nan 0.000 0.574 19 G N -1.455 107.346 108.800 0.002 0.000 2.575 19 G HA2 0.212 4.176 3.960 0.007 0.000 0.267 19 G HA3 0.212 4.176 3.960 0.007 0.000 0.267 19 G C -0.065 174.828 174.900 -0.013 0.000 1.264 19 G CA 1.626 46.723 45.100 -0.006 0.000 0.935 19 G HN 1.852 nan 8.290 nan 0.000 0.568 20 Q N -0.846 118.938 119.800 -0.026 0.000 2.456 20 Q HA 0.574 4.918 4.340 0.007 0.000 0.284 20 Q C -0.699 175.269 176.000 -0.054 0.000 1.061 20 Q CA -0.882 54.902 55.803 -0.032 0.000 0.799 20 Q CB 2.172 30.892 28.738 -0.030 0.000 1.445 20 Q HN 0.684 nan 8.270 nan 0.000 0.411 21 E N 0.384 120.551 120.200 -0.056 0.000 2.392 21 E HA 0.082 4.437 4.350 0.007 0.000 0.264 21 E C -0.798 175.745 176.600 -0.094 0.000 1.024 21 E CA -0.232 56.119 56.400 -0.081 0.000 0.903 21 E CB 0.598 30.262 29.700 -0.060 0.000 0.963 21 E HN 0.439 nan 8.360 nan 0.000 0.432 22 c N 4.420 122.940 118.600 -0.133 0.000 2.648 22 c HA 0.093 4.667 4.570 0.007 0.000 0.419 22 c C 0.732 174.752 174.090 -0.116 0.000 1.352 22 c CA -0.372 55.872 56.329 -0.143 0.000 1.816 22 c CB -0.605 41.786 42.510 -0.197 0.000 2.598 22 c HN 0.651 nan 8.230 nan 0.000 0.598 23 K N 1.357 121.695 120.400 -0.103 0.000 2.120 23 K HA 0.123 4.448 4.320 0.007 0.000 0.245 23 K C 0.169 176.709 176.600 -0.101 0.000 1.024 23 K CA -0.461 55.776 56.287 -0.085 0.000 0.906 23 K CB 0.348 32.808 32.500 -0.067 0.000 1.051 23 K HN 0.600 nan 8.250 nan 0.000 0.491 24 D N 0.408 120.761 120.400 -0.078 0.000 2.581 24 D HA -0.015 4.629 4.640 0.007 0.000 0.238 24 D C 0.998 177.235 176.300 -0.104 0.000 1.145 24 D CA 1.837 55.790 54.000 -0.079 0.000 0.866 24 D CB 0.209 40.978 40.800 -0.053 0.000 1.151 24 D HN 0.694 nan 8.370 nan 0.000 0.500 25 G N 3.539 112.257 108.800 -0.137 0.000 2.184 25 G HA2 -0.394 3.570 3.960 0.007 0.000 0.264 25 G HA3 -0.394 3.570 3.960 0.007 0.000 0.264 25 G C 1.000 175.736 174.900 -0.273 0.000 0.975 25 G CA 0.744 45.736 45.100 -0.180 0.000 0.642 25 G HN 0.589 nan 8.290 nan 0.000 0.536 26 E N -0.887 119.154 120.200 -0.266 0.000 2.158 26 E HA 0.089 4.443 4.350 0.007 0.000 0.191 26 E C 0.901 177.194 176.600 -0.512 0.000 0.982 26 E CA 1.211 57.430 56.400 -0.303 0.000 0.823 26 E CB -0.036 29.541 29.700 -0.205 0.000 0.766 26 E HN 0.525 nan 8.360 nan 0.000 0.468 27 c N 1.915 120.180 118.600 -0.557 0.000 3.163 27 c HA 0.321 4.895 4.570 0.007 0.000 0.228 27 c C -1.784 171.751 174.090 -0.925 0.000 1.593 27 c CA -1.073 54.789 56.329 -0.778 0.000 1.489 27 c CB 0.443 42.700 42.510 -0.422 0.000 2.294 27 c HN 0.381 nan 8.230 nan 0.000 0.508 28 P HA -0.053 nan 4.420 nan 0.000 0.229 28 P C 0.835 177.864 177.300 -0.452 0.000 1.160 28 P CA 1.097 63.796 63.100 -0.667 0.000 0.777 28 P CB -0.011 31.336 31.700 -0.588 0.000 0.814 29 W N -0.457 120.791 121.300 -0.086 0.000 3.256 29 W HA 0.366 5.030 4.660 0.006 0.000 0.269 29 W C 0.652 177.166 176.519 -0.009 0.000 1.310 29 W CA -0.658 56.654 57.345 -0.054 0.000 1.673 29 W CB -1.579 27.846 29.460 -0.059 0.000 1.115 29 W HN -0.116 nan 8.180 nan 0.000 0.686 30 Q N 2.448 122.252 119.800 0.007 0.000 2.311 30 Q HA 0.429 4.773 4.340 0.007 0.000 0.272 30 Q C -0.272 175.799 176.000 0.119 0.000 1.012 30 Q CA 0.401 56.259 55.803 0.091 0.000 0.891 30 Q CB 0.911 29.658 28.738 0.016 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 A N 3.684 126.585 122.820 0.135 0.000 2.386 31 A HA 0.795 5.119 4.320 0.007 0.000 0.308 31 A C -1.810 175.829 177.584 0.092 0.000 1.128 31 A CA -0.745 51.355 52.037 0.106 0.000 0.789 31 A CB 1.374 20.425 19.000 0.085 0.000 1.325 31 A HN 0.670 nan 8.150 nan 0.000 0.437 32 L N 1.062 122.302 121.223 0.028 0.000 2.406 32 L HA 0.556 4.901 4.340 0.007 0.000 0.272 32 L C -1.260 175.533 176.870 -0.129 0.000 0.980 32 L CA -0.252 54.543 54.840 -0.074 0.000 0.831 32 L CB 1.455 43.395 42.059 -0.199 0.000 1.253 32 L HN 0.622 nan 8.230 nan 0.000 0.406 33 L N 6.406 127.453 121.223 -0.293 0.000 2.281 33 L HA 0.466 4.810 4.340 0.007 0.000 0.285 33 L C -0.110 176.606 176.870 -0.257 0.000 1.074 33 L CA -0.459 54.163 54.840 -0.364 0.000 0.817 33 L CB 0.784 42.302 42.059 -0.903 0.000 1.168 33 L HN 0.621 nan 8.230 nan 0.000 0.434 34 I N 0.405 121.051 120.570 0.127 0.000 2.433 34 I HA 0.471 4.646 4.170 0.007 0.000 0.292 34 I C -0.081 176.293 176.117 0.428 0.000 1.001 34 I CA -0.888 60.559 61.300 0.246 0.000 1.119 34 I CB 1.583 39.646 38.000 0.105 0.000 1.289 34 I HN 0.543 nan 8.210 nan 0.000 0.438 35 N N 3.894 122.822 118.700 0.380 0.000 2.381 35 N HA 0.113 4.857 4.740 0.007 0.000 0.289 35 N C 0.437 176.012 175.510 0.109 0.000 1.288 35 N CA -0.213 52.946 53.050 0.182 0.000 0.960 35 N CB 0.124 38.566 38.487 -0.076 0.000 1.116 35 N HN 0.677 nan 8.380 nan 0.000 0.557 36 E N -1.207 119.019 120.200 0.043 0.000 2.347 36 E HA -0.047 4.307 4.350 0.007 0.000 0.196 36 E C 0.566 177.180 176.600 0.023 0.000 1.008 36 E CA 0.933 57.350 56.400 0.029 0.000 0.852 36 E CB -0.183 29.519 29.700 0.004 0.000 0.783 36 E HN 0.636 nan 8.360 nan 0.000 0.505 37 E N 0.129 120.343 120.200 0.024 0.000 2.465 37 E HA 0.105 4.459 4.350 0.007 0.000 0.191 37 E C -0.431 176.187 176.600 0.030 0.000 1.053 37 E CA -0.057 56.355 56.400 0.021 0.000 0.869 37 E CB -0.143 29.566 29.700 0.016 0.000 0.977 37 E HN 0.167 nan 8.360 nan 0.000 0.483 38 N N 0.644 119.371 118.700 0.046 0.000 2.741 38 N HA -0.205 4.539 4.740 0.007 0.000 0.251 38 N C -1.137 174.398 175.510 0.041 0.000 1.112 38 N CA 0.987 54.063 53.050 0.044 0.000 0.750 38 N CB -0.912 37.587 38.487 0.020 0.000 1.119 38 N HN 0.302 nan 8.380 nan 0.000 0.561 39 E N -0.075 120.165 120.200 0.067 0.000 2.227 39 E HA 0.461 4.815 4.350 0.007 0.000 0.282 39 E C 0.891 177.567 176.600 0.126 0.000 1.015 39 E CA -0.385 56.056 56.400 0.068 0.000 0.823 39 E CB 0.898 30.642 29.700 0.073 0.000 1.081 39 E HN 0.291 nan 8.360 nan 0.000 0.396 40 G N 1.783 110.601 108.800 0.029 0.000 2.380 40 G HA2 0.174 4.138 3.960 0.007 0.000 0.242 40 G HA3 0.174 4.138 3.960 0.007 0.000 0.242 40 G C -0.005 174.964 174.900 0.116 0.000 1.298 40 G CA -0.121 44.969 45.100 -0.016 0.000 0.878 40 G HN 0.664 nan 8.290 nan 0.000 0.542 41 F N -1.044 118.885 119.950 -0.035 0.000 2.871 41 F HA 0.583 5.114 4.527 0.007 0.000 0.344 41 F C 0.129 175.921 175.800 -0.014 0.000 1.078 41 F CA -1.292 56.701 58.000 -0.013 0.000 1.149 41 F CB 0.119 39.109 39.000 -0.018 0.000 1.087 41 F HN 0.528 nan 8.300 nan 0.000 0.557 42 c N 0.450 118.670 118.600 -0.634 0.000 3.303 42 c HA 0.742 5.317 4.570 0.007 0.000 0.340 42 c C 0.556 174.432 174.090 -0.357 0.000 1.274 42 c CA -0.519 55.528 56.329 -0.472 0.000 1.234 42 c CB 1.158 43.251 42.510 -0.694 0.000 1.532 42 c HN 0.715 nan 8.230 nan 0.000 0.483 43 G N 0.038 108.737 108.800 -0.168 0.000 2.705 43 G HA2 0.856 4.820 3.960 0.007 0.000 0.299 43 G HA3 0.856 4.820 3.960 0.007 0.000 0.299 43 G C -0.312 174.543 174.900 -0.075 0.000 1.315 43 G CA 0.140 45.204 45.100 -0.061 0.000 1.045 43 G HN 1.401 nan 8.290 nan 0.000 0.517 44 G N -2.231 106.577 108.800 0.013 0.000 2.649 44 G HA2 0.563 4.528 3.960 0.007 0.000 0.290 44 G HA3 0.563 4.528 3.960 0.007 0.000 0.290 44 G C -1.396 173.569 174.900 0.109 0.000 1.426 44 G CA -0.359 44.764 45.100 0.039 0.000 0.794 44 G HN 0.674 nan 8.290 nan 0.000 0.483 45 T N 0.854 115.489 114.554 0.134 0.000 2.824 45 T HA 0.478 4.833 4.350 0.007 0.000 0.282 45 T C 0.109 174.916 174.700 0.179 0.000 0.993 45 T CA -0.228 61.980 62.100 0.180 0.000 0.967 45 T CB 1.366 70.332 68.868 0.163 0.000 0.960 45 T HN 0.419 nan 8.240 nan 0.000 0.441 46 I N 3.902 124.599 120.570 0.210 0.000 2.452 46 I HA 0.114 4.288 4.170 0.007 0.000 0.287 46 I C 1.007 177.233 176.117 0.181 0.000 1.079 46 I CA 0.003 61.419 61.300 0.192 0.000 1.387 46 I CB 0.638 38.752 38.000 0.190 0.000 1.404 46 I HN 0.596 nan 8.210 nan 0.000 0.522 47 L N 5.144 126.486 121.223 0.199 0.000 2.470 47 L HA 0.153 4.497 4.340 0.007 0.000 0.219 47 L C 0.807 177.814 176.870 0.228 0.000 1.071 47 L CA 0.261 55.212 54.840 0.186 0.000 0.850 47 L CB -0.130 42.046 42.059 0.195 0.000 1.040 47 L HN 0.795 nan 8.230 nan 0.000 0.475 48 S N -2.556 113.332 115.700 0.313 0.000 2.703 48 S HA 0.220 4.695 4.470 0.007 0.000 0.273 48 S C 0.147 174.951 174.600 0.341 0.000 1.178 48 S CA -0.721 57.718 58.200 0.398 0.000 0.838 48 S CB 1.320 64.743 63.200 0.371 0.000 1.178 48 S HN -0.073 nan 8.310 nan 0.000 0.494 49 E N 0.185 120.461 120.200 0.126 0.000 2.219 49 E HA 0.037 4.391 4.350 0.007 0.000 0.198 49 E C 0.555 176.868 176.600 -0.479 0.000 0.998 49 E CA 1.915 58.092 56.400 -0.371 0.000 0.818 49 E CB -0.362 28.996 29.700 -0.571 0.000 0.741 49 E HN 0.590 nan 8.360 nan 0.000 0.477 50 F N -2.548 117.340 119.950 -0.104 0.000 2.746 50 F HA 0.247 4.778 4.527 0.007 0.000 0.313 50 F C -0.195 175.329 175.800 -0.460 0.000 1.095 50 F CA -0.270 57.543 58.000 -0.312 0.000 1.224 50 F CB 0.647 39.361 39.000 -0.475 0.000 1.060 50 F HN -0.162 nan 8.300 nan 0.000 0.584 51 Y N 1.066 121.483 120.300 0.195 0.000 2.393 51 Y HA 0.567 5.121 4.550 0.007 0.000 0.341 51 Y C -0.098 175.876 175.900 0.124 0.000 0.988 51 Y CA -1.514 56.675 58.100 0.148 0.000 1.078 51 Y CB 1.354 39.892 38.460 0.129 0.000 1.203 51 Y HN -0.318 nan 8.280 nan 0.000 0.453 52 I N 4.430 125.158 120.570 0.263 0.000 2.474 52 I HA 0.300 4.474 4.170 0.007 0.000 0.294 52 I C -0.890 175.352 176.117 0.209 0.000 1.005 52 I CA -0.966 60.452 61.300 0.197 0.000 1.113 52 I CB 1.748 39.833 38.000 0.143 0.000 1.289 52 I HN 0.427 nan 8.210 nan 0.000 0.436 53 L N 5.238 126.568 121.223 0.179 0.000 2.295 53 L HA 0.690 5.034 4.340 0.007 0.000 0.285 53 L C -0.004 176.932 176.870 0.109 0.000 1.035 53 L CA 0.653 55.595 54.840 0.170 0.000 0.806 53 L CB 1.567 43.730 42.059 0.175 0.000 1.214 53 L HN 0.806 nan 8.230 nan 0.000 0.426 54 T N 2.950 117.548 114.554 0.074 0.000 2.647 54 T HA 0.826 5.181 4.350 0.007 0.000 0.295 54 T C -1.346 173.312 174.700 -0.071 0.000 1.126 54 T CA -0.072 62.017 62.100 -0.018 0.000 1.040 54 T CB 1.226 70.042 68.868 -0.087 0.000 1.472 54 T HN 0.832 nan 8.240 nan 0.000 0.500 55 A N 0.538 123.248 122.820 -0.184 0.000 2.301 55 A HA 0.737 5.061 4.320 0.007 0.000 0.312 55 A C 1.421 178.773 177.584 -0.385 0.000 1.182 55 A CA 0.206 52.081 52.037 -0.270 0.000 0.826 55 A CB 0.453 19.235 19.000 -0.364 0.000 1.134 55 A HN 1.154 nan 8.150 nan 0.000 0.501 56 A N 1.366 123.925 122.820 -0.434 0.000 1.940 56 A HA -0.188 4.136 4.320 0.007 0.000 0.219 56 A C 1.862 179.027 177.584 -0.698 0.000 1.176 56 A CA 1.940 53.627 52.037 -0.582 0.000 0.631 56 A CB -1.118 17.357 19.000 -0.876 0.000 0.814 56 A HN 1.119 nan 8.150 nan 0.000 0.446 57 H N -1.327 117.238 119.070 -0.842 0.000 2.456 57 H HA -0.145 4.415 4.556 0.007 0.000 0.296 57 H C 1.978 177.264 175.328 -0.071 0.000 1.079 57 H CA 1.593 57.323 56.048 -0.530 0.000 1.322 57 H CB -0.922 28.386 29.762 -0.756 0.000 1.388 57 H HN 0.427 nan 8.280 nan 0.000 0.538 58 c N 1.374 119.644 118.600 -0.550 0.000 2.410 58 c HA -0.070 4.504 4.570 0.007 0.000 0.281 58 c C 3.118 177.201 174.090 -0.012 0.000 1.318 58 c CA 0.591 56.789 56.329 -0.218 0.000 1.776 58 c CB -1.112 41.173 42.510 -0.375 0.000 1.942 58 c HN 0.518 nan 8.230 nan 0.000 0.508 59 L N -1.220 119.943 121.223 -0.099 0.000 2.191 59 L HA -0.126 4.219 4.340 0.007 0.000 0.212 59 L C 0.825 177.631 176.870 -0.106 0.000 1.103 59 L CA 1.229 56.010 54.840 -0.098 0.000 0.769 59 L CB -0.603 41.331 42.059 -0.208 0.000 0.908 59 L HN 0.408 nan 8.230 nan 0.000 0.438 60 Y N 1.074 121.390 120.300 0.027 0.000 2.930 60 Y HA 0.404 4.958 4.550 0.007 0.000 0.386 60 Y C 1.250 177.167 175.900 0.029 0.000 1.185 60 Y CA -0.870 57.263 58.100 0.055 0.000 1.922 60 Y CB -0.987 37.526 38.460 0.087 0.000 2.006 60 Y HN 0.051 nan 8.280 nan 0.000 0.431 61 A N 0.991 123.603 122.820 -0.347 0.000 2.617 61 A HA -0.218 4.106 4.320 0.007 0.000 0.232 61 A C 1.659 179.194 177.584 -0.081 0.000 1.027 61 A CA 0.559 52.361 52.037 -0.391 0.000 0.806 61 A CB 0.267 18.761 19.000 -0.844 0.000 0.908 61 A HN 0.807 nan 8.150 nan 0.000 0.484 62 K N 0.675 121.043 120.400 -0.054 0.000 2.103 62 K HA -0.028 4.297 4.320 0.007 0.000 0.204 62 K C 0.666 177.271 176.600 0.008 0.000 1.052 62 K CA 1.141 57.422 56.287 -0.010 0.000 0.945 62 K CB 0.022 32.511 32.500 -0.019 0.000 0.722 62 K HN 0.745 nan 8.250 nan 0.000 0.443 63 R N -0.421 120.091 120.500 0.020 0.000 2.744 63 R HA 0.337 4.681 4.340 0.007 0.000 0.279 63 R C -1.272 175.112 176.300 0.141 0.000 0.977 63 R CA -0.762 55.335 56.100 -0.006 0.000 0.906 63 R CB 1.701 31.979 30.300 -0.037 0.000 1.197 63 R HN -0.043 nan 8.270 nan 0.000 0.463 64 F N -1.240 118.738 119.950 0.046 0.000 2.668 64 F HA 0.662 5.194 4.527 0.008 0.000 0.309 64 F C -1.203 174.658 175.800 0.102 0.000 1.117 64 F CA -1.131 56.946 58.000 0.129 0.000 0.951 64 F CB 1.561 40.747 39.000 0.310 0.000 1.323 64 F HN 0.200 nan 8.300 nan 0.000 0.451 65 K N 0.704 121.321 120.400 0.361 0.000 2.349 65 K HA 0.837 5.161 4.320 0.007 0.000 0.243 65 K C -1.833 174.941 176.600 0.290 0.000 1.058 65 K CA -1.338 55.084 56.287 0.225 0.000 0.871 65 K CB 2.750 35.320 32.500 0.117 0.000 1.337 65 K HN 0.493 nan 8.250 nan 0.000 0.469 66 V N 1.534 121.572 119.914 0.207 0.000 2.444 66 V HA 0.395 4.520 4.120 0.007 0.000 0.294 66 V C -0.607 175.570 176.094 0.138 0.000 1.022 66 V CA -0.787 61.612 62.300 0.167 0.000 0.850 66 V CB 1.443 33.364 31.823 0.164 0.000 0.992 66 V HN 0.567 nan 8.190 nan 0.000 0.426 67 R N 3.515 124.064 120.500 0.081 0.000 2.346 67 R HA 0.775 5.119 4.340 0.007 0.000 0.311 67 R C -0.757 175.591 176.300 0.081 0.000 0.983 67 R CA -0.359 55.783 56.100 0.071 0.000 0.880 67 R CB 1.753 32.051 30.300 -0.002 0.000 1.100 67 R HN 0.687 nan 8.270 nan 0.000 0.453 68 V N 0.878 120.861 119.914 0.115 0.000 2.919 68 V HA 0.791 4.915 4.120 0.007 0.000 0.316 68 V C 0.681 176.825 176.094 0.084 0.000 1.077 68 V CA 0.073 62.432 62.300 0.099 0.000 0.977 68 V CB 1.512 33.394 31.823 0.099 0.000 1.039 68 V HN 0.955 nan 8.190 nan 0.000 0.441 69 G N 1.058 109.898 108.800 0.067 0.000 2.162 69 G HA2 -0.219 3.746 3.960 0.007 0.000 0.260 69 G HA3 -0.219 3.746 3.960 0.007 0.000 0.260 69 G C -0.081 174.852 174.900 0.055 0.000 0.976 69 G CA 0.469 45.597 45.100 0.046 0.000 0.655 69 G HN 1.135 nan 8.290 nan 0.000 0.533 70 D N -0.456 119.998 120.400 0.091 0.000 2.264 70 D HA 0.564 5.208 4.640 0.007 0.000 0.250 70 D C 1.472 177.909 176.300 0.227 0.000 1.113 70 D CA -0.571 53.501 54.000 0.119 0.000 0.871 70 D CB 0.581 41.419 40.800 0.063 0.000 1.167 70 D HN 0.298 nan 8.370 nan 0.000 0.447 71 R N 2.304 122.903 120.500 0.165 0.000 2.316 71 R HA 0.161 4.506 4.340 0.007 0.000 0.201 71 R C 0.162 176.596 176.300 0.224 0.000 0.888 71 R CA -0.122 56.069 56.100 0.152 0.000 1.041 71 R CB 0.443 30.758 30.300 0.025 0.000 1.115 71 R HN 0.381 nan 8.270 nan 0.000 0.559 72 N N 0.599 119.408 118.700 0.182 0.000 2.504 72 N HA 0.025 4.769 4.740 0.007 0.000 0.280 72 N C 0.430 175.999 175.510 0.099 0.000 1.052 72 N CA -0.114 53.025 53.050 0.150 0.000 0.887 72 N CB 1.417 39.950 38.487 0.077 0.000 1.323 72 N HN -0.076 nan 8.380 nan 0.000 0.509 73 T N -0.069 114.534 114.554 0.082 0.000 3.118 73 T HA -0.089 4.265 4.350 0.007 0.000 0.260 73 T C 0.667 175.360 174.700 -0.012 0.000 1.139 73 T CA 0.580 62.660 62.100 -0.034 0.000 1.085 73 T CB -0.212 68.581 68.868 -0.126 0.000 0.934 73 T HN 0.725 nan 8.240 nan 0.000 0.518 74 E N 1.016 121.226 120.200 0.018 0.000 2.723 74 E HA 0.286 4.640 4.350 0.007 0.000 0.219 74 E C -0.033 176.575 176.600 0.013 0.000 1.060 74 E CA -0.761 55.647 56.400 0.014 0.000 1.291 74 E CB 0.021 29.734 29.700 0.022 0.000 1.265 74 E HN 0.585 nan 8.360 nan 0.000 0.438 75 Q N 1.264 121.070 119.800 0.010 0.000 3.116 75 Q HA 0.035 4.380 4.340 0.007 0.000 0.199 75 Q C -1.312 174.693 176.000 0.008 0.000 0.786 75 Q CA -0.352 55.458 55.803 0.010 0.000 1.182 75 Q CB 0.671 29.419 28.738 0.017 0.000 1.614 75 Q HN 0.107 nan 8.270 nan 0.000 0.566 76 E N 1.857 122.058 120.200 0.002 0.000 2.534 76 E HA 0.025 4.379 4.350 0.007 0.000 0.264 76 E C 0.448 177.051 176.600 0.004 0.000 0.981 76 E CA 1.493 57.894 56.400 0.001 0.000 0.948 76 E CB 0.894 30.592 29.700 -0.003 0.000 0.934 76 E HN 0.795 nan 8.360 nan 0.000 0.459 77 E N 1.101 121.304 120.200 0.005 0.000 3.083 77 E HA 0.343 4.698 4.350 0.007 0.000 0.168 77 E C 0.464 177.067 176.600 0.005 0.000 0.934 77 E CA 0.144 56.548 56.400 0.006 0.000 1.361 77 E CB -0.087 29.620 29.700 0.010 0.000 1.032 77 E HN 0.765 nan 8.360 nan 0.000 0.447 78 G N -1.062 107.740 108.800 0.003 0.000 3.255 78 G HA2 0.296 4.260 3.960 0.007 0.000 0.673 78 G HA3 0.296 4.260 3.960 0.007 0.000 0.673 78 G C 1.398 176.301 174.900 0.006 0.000 0.995 78 G CA 1.136 46.236 45.100 0.002 0.000 0.988 78 G HN 1.889 nan 8.290 nan 0.000 0.540 79 G N 1.453 110.258 108.800 0.008 0.000 2.258 79 G HA2 -0.196 3.768 3.960 0.007 0.000 0.233 79 G HA3 -0.196 3.768 3.960 0.007 0.000 0.233 79 G C 0.367 175.283 174.900 0.026 0.000 1.006 79 G CA 0.927 46.036 45.100 0.016 0.000 0.620 79 G HN 1.499 nan 8.290 nan 0.000 0.511 80 E N 0.809 121.022 120.200 0.022 0.000 2.392 80 E HA 0.544 4.899 4.350 0.007 0.000 0.264 80 E C 0.265 176.879 176.600 0.023 0.000 1.024 80 E CA 0.400 56.817 56.400 0.028 0.000 0.903 80 E CB 1.198 30.908 29.700 0.018 0.000 0.963 80 E HN 1.086 nan 8.360 nan 0.000 0.432 81 A N 2.246 125.093 122.820 0.044 0.000 2.520 81 A HA 0.500 4.824 4.320 0.007 0.000 0.298 81 A C -1.126 176.479 177.584 0.035 0.000 1.051 81 A CA -0.724 51.320 52.037 0.012 0.000 0.690 81 A CB 1.602 20.621 19.000 0.032 0.000 1.281 81 A HN 0.337 nan 8.150 nan 0.000 0.402 82 V N 3.529 123.408 119.914 -0.058 0.000 2.398 82 V HA 0.428 4.553 4.120 0.007 0.000 0.286 82 V C -0.475 175.544 176.094 -0.124 0.000 1.026 82 V CA -0.436 61.855 62.300 -0.014 0.000 0.868 82 V CB 1.315 33.132 31.823 -0.010 0.000 0.982 82 V HN 0.883 nan 8.190 nan 0.000 0.443 83 H N 3.118 122.196 119.070 0.013 0.000 2.466 83 H HA 0.436 4.997 4.556 0.007 0.000 0.338 83 H C -0.404 174.934 175.328 0.016 0.000 1.091 83 H CA -0.590 55.462 56.048 0.007 0.000 1.207 83 H CB 2.130 31.893 29.762 0.002 0.000 1.466 83 H HN 0.674 nan 8.280 nan 0.000 0.493 84 E N 1.590 121.839 120.200 0.082 0.000 2.373 84 E HA 0.180 4.534 4.350 0.007 0.000 0.263 84 E C -0.329 176.299 176.600 0.047 0.000 1.073 84 E CA -0.554 55.868 56.400 0.037 0.000 0.894 84 E CB 1.430 31.128 29.700 -0.004 0.000 1.008 84 E HN 0.190 nan 8.360 nan 0.000 0.420 85 V N 2.614 122.516 119.914 -0.020 0.000 2.383 85 V HA 0.010 4.135 4.120 0.007 0.000 0.275 85 V C 0.950 177.014 176.094 -0.049 0.000 1.036 85 V CA 0.057 62.339 62.300 -0.031 0.000 0.889 85 V CB 1.196 32.950 31.823 -0.116 0.000 0.985 85 V HN 0.778 nan 8.190 nan 0.000 0.459 86 E N 4.512 124.700 120.200 -0.020 0.000 2.075 86 E HA 0.079 4.433 4.350 0.007 0.000 0.190 86 E C 0.052 176.632 176.600 -0.035 0.000 0.969 86 E CA 0.712 57.093 56.400 -0.031 0.000 0.815 86 E CB 0.557 30.239 29.700 -0.030 0.000 0.776 86 E HN 0.535 nan 8.360 nan 0.000 0.457 87 V N 1.528 121.432 119.914 -0.016 0.000 2.638 87 V HA 0.339 4.463 4.120 0.007 0.000 0.306 87 V C -0.792 175.328 176.094 0.042 0.000 1.052 87 V CA -1.050 61.253 62.300 0.004 0.000 0.885 87 V CB 1.598 33.429 31.823 0.014 0.000 0.999 87 V HN 0.080 nan 8.190 nan 0.000 0.424 88 V N 6.262 126.201 119.914 0.042 0.000 2.407 88 V HA 0.657 4.781 4.120 0.007 0.000 0.278 88 V C -0.448 175.707 176.094 0.101 0.000 1.037 88 V CA -0.033 62.321 62.300 0.089 0.000 0.900 88 V CB 1.080 32.963 31.823 0.100 0.000 0.983 88 V HN 0.748 nan 8.190 nan 0.000 0.459 89 I N 7.025 127.684 120.570 0.147 0.000 2.460 89 I HA 0.436 4.610 4.170 0.007 0.000 0.277 89 I C 0.159 176.461 176.117 0.309 0.000 1.057 89 I CA -0.231 61.171 61.300 0.171 0.000 1.179 89 I CB 0.957 39.001 38.000 0.073 0.000 1.329 89 I HN 0.632 nan 8.210 nan 0.000 0.478 90 K N 4.541 125.092 120.400 0.252 0.000 2.174 90 K HA 0.212 4.536 4.320 0.007 0.000 0.275 90 K C -0.010 176.786 176.600 0.327 0.000 1.015 90 K CA -0.586 55.843 56.287 0.237 0.000 0.933 90 K CB 0.765 33.351 32.500 0.143 0.000 1.025 90 K HN 0.452 nan 8.250 nan 0.000 0.463 91 H N 4.250 123.364 119.070 0.074 0.000 2.929 91 H HA -0.040 4.520 4.556 0.007 0.000 0.317 91 H C 0.775 176.139 175.328 0.059 0.000 1.031 91 H CA 0.639 56.634 56.048 -0.089 0.000 1.466 91 H CB 0.780 30.136 29.762 -0.677 0.000 1.482 91 H HN 0.783 nan 8.280 nan 0.000 0.561 92 N N 5.011 123.757 118.700 0.076 0.000 2.453 92 N HA -0.119 4.625 4.740 0.007 0.000 0.183 92 N C 0.814 176.382 175.510 0.096 0.000 1.041 92 N CA 0.560 53.677 53.050 0.111 0.000 0.900 92 N CB 0.137 38.654 38.487 0.050 0.000 0.961 92 N HN 0.512 nan 8.380 nan 0.000 0.443 93 R N -0.208 120.369 120.500 0.127 0.000 2.334 93 R HA 0.092 4.436 4.340 0.007 0.000 0.216 93 R C -0.160 176.026 176.300 -0.191 0.000 0.905 93 R CA -0.584 55.328 56.100 -0.312 0.000 1.064 93 R CB -0.390 29.161 30.300 -1.248 0.000 1.046 93 R HN 0.134 nan 8.270 nan 0.000 0.508 94 F N 2.615 122.552 119.950 -0.022 0.000 2.500 94 F HA -0.149 4.382 4.527 0.007 0.000 0.409 94 F C -0.205 175.603 175.800 0.013 0.000 0.982 94 F CA 0.676 58.699 58.000 0.039 0.000 1.163 94 F CB 0.368 39.401 39.000 0.055 0.000 0.942 94 F HN -0.221 nan 8.300 nan 0.000 0.535 95 T N 8.039 122.182 114.554 -0.684 0.000 2.842 95 T HA 0.208 4.562 4.350 0.007 0.000 0.308 95 T C 1.078 175.263 174.700 -0.859 0.000 1.041 95 T CA -0.734 61.023 62.100 -0.572 0.000 0.964 95 T CB 1.238 69.993 68.868 -0.187 0.000 0.972 95 T HN 0.611 nan 8.240 nan 0.000 0.460 96 K N 1.682 121.572 120.400 -0.851 0.000 2.103 96 K HA -0.164 4.160 4.320 0.007 0.000 0.207 96 K C 1.612 178.068 176.600 -0.239 0.000 1.048 96 K CA 1.434 57.375 56.287 -0.577 0.000 0.930 96 K CB 0.143 32.426 32.500 -0.362 0.000 0.716 96 K HN 0.436 nan 8.250 nan 0.000 0.444 97 E N -0.562 119.488 120.200 -0.249 0.000 2.208 97 E HA -0.090 4.265 4.350 0.007 0.000 0.193 97 E C 1.656 178.081 176.600 -0.291 0.000 0.988 97 E CA 1.521 57.784 56.400 -0.230 0.000 0.828 97 E CB 0.118 29.713 29.700 -0.175 0.000 0.763 97 E HN 0.468 nan 8.360 nan 0.000 0.478 98 T N -4.409 110.007 114.554 -0.230 0.000 2.975 98 T HA 0.043 4.397 4.350 0.007 0.000 0.261 98 T C 0.000 174.606 174.700 -0.157 0.000 0.984 98 T CA -0.386 61.573 62.100 -0.235 0.000 0.911 98 T CB 0.018 68.836 68.868 -0.084 0.000 1.127 98 T HN 0.001 nan 8.240 nan 0.000 0.514 99 Y N 1.327 121.464 120.300 -0.272 0.000 4.079 99 Y HA -0.136 4.419 4.550 0.007 0.000 0.223 99 Y C 0.365 176.355 175.900 0.150 0.000 1.155 99 Y CA -0.068 58.025 58.100 -0.010 0.000 1.805 99 Y CB -2.643 35.820 38.460 0.005 0.000 1.571 99 Y HN 0.445 nan 8.280 nan 0.000 0.654 100 D N -0.365 120.161 120.400 0.210 0.000 2.423 100 D HA 0.212 4.856 4.640 0.007 0.000 0.238 100 D C 0.560 177.089 176.300 0.382 0.000 1.142 100 D CA 0.523 54.676 54.000 0.256 0.000 0.884 100 D CB 0.038 41.001 40.800 0.272 0.000 1.199 100 D HN 0.095 nan 8.370 nan 0.000 0.438 101 F N 0.448 120.462 119.950 0.106 0.000 3.071 101 F HA -0.232 4.300 4.527 0.007 0.000 0.295 101 F C 0.423 176.165 175.800 -0.097 0.000 0.919 101 F CA 0.369 58.279 58.000 -0.151 0.000 1.050 101 F CB -1.392 37.436 39.000 -0.287 0.000 1.040 101 F HN 0.339 nan 8.300 nan 0.000 0.692 102 D N 2.208 122.683 120.400 0.124 0.000 2.558 102 D HA 0.461 5.106 4.640 0.007 0.000 0.221 102 D C -0.080 176.123 176.300 -0.163 0.000 1.143 102 D CA 0.334 54.381 54.000 0.078 0.000 1.010 102 D CB 0.046 40.983 40.800 0.228 0.000 1.068 102 D HN 0.441 nan 8.370 nan 0.000 0.511 103 I N 1.056 121.446 120.570 -0.301 0.000 2.722 103 I HA 0.648 4.823 4.170 0.007 0.000 0.292 103 I C -1.880 174.113 176.117 -0.207 0.000 1.267 103 I CA -0.533 60.567 61.300 -0.335 0.000 1.036 103 I CB 1.633 39.242 38.000 -0.650 0.000 1.281 103 I HN 0.264 nan 8.210 nan 0.000 0.423 104 A N 6.089 128.905 122.820 -0.007 0.000 2.539 104 A HA 0.844 5.169 4.320 0.007 0.000 0.296 104 A C -1.950 175.816 177.584 0.304 0.000 1.073 104 A CA -0.529 51.629 52.037 0.202 0.000 0.700 104 A CB 2.094 21.141 19.000 0.078 0.000 1.296 104 A HN 0.437 nan 8.150 nan 0.000 0.405 105 V N 1.605 121.744 119.914 0.376 0.000 2.555 105 V HA 0.509 4.633 4.120 0.007 0.000 0.302 105 V C -0.694 175.551 176.094 0.253 0.000 1.038 105 V CA -0.414 62.054 62.300 0.280 0.000 0.887 105 V CB 1.610 33.549 31.823 0.193 0.000 0.991 105 V HN 0.719 nan 8.190 nan 0.000 0.434 106 L N 4.957 126.334 121.223 0.257 0.000 2.287 106 L HA 0.634 4.978 4.340 0.007 0.000 0.287 106 L C 0.091 177.067 176.870 0.177 0.000 1.022 106 L CA -0.469 54.500 54.840 0.214 0.000 0.814 106 L CB 1.374 43.563 42.059 0.217 0.000 1.217 106 L HN 0.543 nan 8.230 nan 0.000 0.420 107 R N 3.597 124.146 120.500 0.083 0.000 2.297 107 R HA 0.581 4.925 4.340 0.007 0.000 0.308 107 R C -0.962 175.302 176.300 -0.059 0.000 1.029 107 R CA -0.581 55.422 56.100 -0.163 0.000 0.929 107 R CB 0.900 31.091 30.300 -0.181 0.000 1.046 107 R HN 0.603 nan 8.270 nan 0.000 0.461 108 L N 4.913 126.133 121.223 -0.004 0.000 2.350 108 L HA 0.231 4.575 4.340 0.007 0.000 0.275 108 L C 1.547 178.528 176.870 0.185 0.000 1.099 108 L CA -0.502 54.396 54.840 0.098 0.000 0.808 108 L CB 1.375 43.468 42.059 0.056 0.000 1.149 108 L HN 0.672 nan 8.230 nan 0.000 0.442 109 K N 0.547 121.024 120.400 0.128 0.000 2.044 109 K HA -0.106 4.218 4.320 0.007 0.000 0.210 109 K C 0.635 177.368 176.600 0.222 0.000 1.049 109 K CA 1.651 58.010 56.287 0.120 0.000 0.927 109 K CB -0.127 32.410 32.500 0.061 0.000 0.713 109 K HN 0.829 nan 8.250 nan 0.000 0.443 110 T N -0.546 114.145 114.554 0.228 0.000 2.893 110 T HA 0.387 4.742 4.350 0.007 0.000 0.291 110 T C -2.957 171.748 174.700 0.007 0.000 1.028 110 T CA -2.391 59.821 62.100 0.187 0.000 0.995 110 T CB 2.495 71.421 68.868 0.097 0.000 1.051 110 T HN -0.198 nan 8.240 nan 0.000 0.470 111 P HA 0.375 nan 4.420 nan 0.000 0.275 111 P C -0.279 176.775 177.300 -0.409 0.000 1.228 111 P CA -0.597 61.960 63.100 -0.906 0.000 0.786 111 P CB 0.522 31.638 31.700 -0.974 0.000 0.927 112 I N 1.671 121.903 120.570 -0.564 0.000 2.556 112 I HA 0.053 4.228 4.170 0.007 0.000 0.284 112 I C 0.825 176.709 176.117 -0.388 0.000 1.114 112 I CA 0.595 61.661 61.300 -0.390 0.000 1.418 112 I CB 0.111 37.897 38.000 -0.356 0.000 1.394 112 I HN 0.185 nan 8.210 nan 0.000 0.552 113 T N 6.897 121.344 114.554 -0.178 0.000 2.744 113 T HA 0.378 4.732 4.350 0.007 0.000 0.291 113 T C -0.122 174.547 174.700 -0.053 0.000 0.957 113 T CA -0.379 61.593 62.100 -0.215 0.000 1.002 113 T CB 0.188 68.988 68.868 -0.113 0.000 0.919 113 T HN 0.058 nan 8.240 nan 0.000 0.468 114 F N 4.409 124.344 119.950 -0.026 0.000 2.471 114 F HA 0.501 5.033 4.527 0.007 0.000 0.353 114 F C 1.392 177.186 175.800 -0.010 0.000 1.113 114 F CA -0.797 57.194 58.000 -0.014 0.000 1.262 114 F CB 0.345 39.344 39.000 -0.002 0.000 1.146 114 F HN 0.559 nan 8.300 nan 0.000 0.578 115 R N 1.259 121.871 120.500 0.187 0.000 2.907 115 R HA 0.530 4.874 4.340 0.007 0.000 0.266 115 R C -1.253 175.071 176.300 0.040 0.000 1.031 115 R CA -1.316 54.837 56.100 0.088 0.000 0.904 115 R CB 0.818 31.156 30.300 0.062 0.000 1.358 115 R HN 0.409 nan 8.270 nan 0.000 0.438 116 M N 2.616 122.224 119.600 0.013 0.000 2.290 116 M HA 0.046 4.530 4.480 0.007 0.000 0.356 116 M C -0.175 176.105 176.300 -0.034 0.000 1.448 116 M CA 1.231 56.520 55.300 -0.019 0.000 0.993 116 M CB -0.473 32.116 32.600 -0.019 0.000 1.934 116 M HN 0.743 nan 8.290 nan 0.000 0.461 117 N N 1.773 120.424 118.700 -0.082 0.000 2.909 117 N HA -0.145 4.600 4.740 0.007 0.000 0.242 117 N C -1.351 174.101 175.510 -0.098 0.000 0.975 117 N CA 1.063 54.045 53.050 -0.113 0.000 0.921 117 N CB -1.231 37.212 38.487 -0.073 0.000 1.112 117 N HN 0.482 nan 8.380 nan 0.000 0.581 118 V N -0.146 119.736 119.914 -0.054 0.000 2.498 118 V HA 0.835 4.959 4.120 0.007 0.000 0.283 118 V C -0.165 175.922 176.094 -0.011 0.000 1.015 118 V CA -0.216 62.092 62.300 0.013 0.000 0.867 118 V CB 1.607 33.496 31.823 0.109 0.000 1.025 118 V HN 0.374 nan 8.190 nan 0.000 0.441 119 A N 6.497 129.228 122.820 -0.148 0.000 2.612 119 A HA 1.040 5.364 4.320 0.007 0.000 0.293 119 A C -3.285 174.160 177.584 -0.232 0.000 1.075 119 A CA -1.448 50.329 52.037 -0.433 0.000 0.680 119 A CB 2.539 21.376 19.000 -0.272 0.000 1.279 119 A HN 0.449 nan 8.150 nan 0.000 0.411 120 P HA 0.510 nan 4.420 nan 0.000 0.282 120 P C -0.222 177.117 177.300 0.065 0.000 1.249 120 P CA 0.020 63.072 63.100 -0.080 0.000 0.806 120 P CB 1.510 33.126 31.700 -0.141 0.000 0.984 121 A N 2.230 125.033 122.820 -0.029 0.000 2.322 121 A HA 0.353 4.677 4.320 0.007 0.000 0.269 121 A C 0.172 177.592 177.584 -0.273 0.000 1.094 121 A CA -0.382 51.375 52.037 -0.466 0.000 0.807 121 A CB -0.131 18.427 19.000 -0.738 0.000 1.047 121 A HN 0.635 nan 8.150 nan 0.000 0.487 122 C N 1.747 120.821 119.300 -0.376 0.000 2.593 122 C HA 0.418 4.882 4.460 0.007 0.000 0.409 122 C C 1.057 176.058 174.990 0.019 0.000 1.304 122 C CA -0.313 58.573 59.018 -0.220 0.000 2.007 122 C CB -1.207 26.200 27.740 -0.555 0.000 2.614 122 C HN 0.730 nan 8.230 nan 0.000 0.585 123 L N 1.718 123.006 121.223 0.108 0.000 2.744 123 L HA 0.380 4.724 4.340 0.007 0.000 0.218 123 L C 0.606 177.649 176.870 0.289 0.000 1.190 123 L CA -0.364 54.589 54.840 0.188 0.000 0.869 123 L CB 0.258 42.399 42.059 0.136 0.000 1.652 123 L HN 0.625 nan 8.230 nan 0.000 0.519 124 E N -0.428 119.840 120.200 0.114 0.000 2.204 124 E HA 0.188 4.542 4.350 0.007 0.000 0.276 124 E C 0.289 176.954 176.600 0.108 0.000 0.974 124 E CA -0.474 55.976 56.400 0.083 0.000 0.815 124 E CB 2.055 31.769 29.700 0.023 0.000 1.119 124 E HN 0.322 nan 8.360 nan 0.000 0.393 125 R N 2.376 122.914 120.500 0.063 0.000 2.080 125 R HA -0.198 4.146 4.340 0.007 0.000 0.236 125 R C 0.841 177.138 176.300 -0.005 0.000 1.137 125 R CA 2.018 58.134 56.100 0.026 0.000 0.943 125 R CB 0.021 30.327 30.300 0.010 0.000 0.846 125 R HN 0.556 nan 8.270 nan 0.000 0.431 126 D N -0.533 119.873 120.400 0.009 0.000 2.117 126 D HA -0.195 4.449 4.640 0.007 0.000 0.197 126 D C 1.404 177.684 176.300 -0.032 0.000 0.987 126 D CA 1.130 55.118 54.000 -0.019 0.000 0.829 126 D CB -0.502 40.298 40.800 0.002 0.000 0.961 126 D HN 0.377 nan 8.370 nan 0.000 0.460 127 W N 1.893 123.091 121.300 -0.169 0.000 2.338 127 W HA -0.175 4.489 4.660 0.008 0.000 0.304 127 W C 2.361 178.707 176.519 -0.289 0.000 1.212 127 W CA 2.470 59.673 57.345 -0.237 0.000 1.264 127 W CB -0.378 28.925 29.460 -0.262 0.000 1.142 127 W HN -0.032 nan 8.180 nan 0.000 0.512 128 A N 0.238 122.939 122.820 -0.199 0.000 1.877 128 A HA -0.236 4.088 4.320 0.007 0.000 0.216 128 A C 1.805 179.137 177.584 -0.420 0.000 1.186 128 A CA 1.971 53.782 52.037 -0.378 0.000 0.620 128 A CB -0.956 17.971 19.000 -0.121 0.000 0.822 128 A HN 0.476 nan 8.150 nan 0.000 0.443 129 E N 0.465 120.490 120.200 -0.292 0.000 2.085 129 E HA -0.140 4.215 4.350 0.007 0.000 0.194 129 E C 1.600 177.991 176.600 -0.348 0.000 0.994 129 E CA 1.411 57.635 56.400 -0.294 0.000 0.801 129 E CB -0.226 29.352 29.700 -0.204 0.000 0.743 129 E HN 0.710 nan 8.360 nan 0.000 0.453 130 S N 0.441 115.919 115.700 -0.370 0.000 2.871 130 S HA 0.087 4.561 4.470 0.007 0.000 0.254 130 S C 0.959 175.272 174.600 -0.479 0.000 1.088 130 S CA -0.174 57.809 58.200 -0.362 0.000 1.166 130 S CB 0.040 63.074 63.200 -0.277 0.000 0.826 130 S HN 0.134 nan 8.310 nan 0.000 0.471 131 M N 0.374 119.641 119.600 -0.555 0.000 2.783 131 M HA -0.224 4.260 4.480 0.007 0.000 0.145 131 M C 1.285 177.125 176.300 -0.767 0.000 0.697 131 M CA 2.107 56.913 55.300 -0.823 0.000 0.539 131 M CB -3.267 28.934 32.600 -0.665 0.000 1.989 131 M HN 0.815 nan 8.290 nan 0.000 0.302 132 T N -3.181 111.075 114.554 -0.496 0.000 3.086 132 T HA 0.179 4.534 4.350 0.007 0.000 0.250 132 T C 0.896 175.462 174.700 -0.223 0.000 1.074 132 T CA -0.118 61.778 62.100 -0.340 0.000 0.988 132 T CB 0.453 69.164 68.868 -0.261 0.000 0.988 132 T HN 0.423 nan 8.240 nan 0.000 0.530 133 Q N 1.328 121.017 119.800 -0.186 0.000 2.535 133 Q HA 0.180 4.524 4.340 0.007 0.000 0.228 133 Q C 1.248 177.305 176.000 0.095 0.000 1.062 133 Q CA -0.093 55.705 55.803 -0.008 0.000 0.967 133 Q CB 0.788 29.573 28.738 0.077 0.000 1.273 133 Q HN 0.163 nan 8.270 nan 0.000 0.554 134 K N -0.024 120.436 120.400 0.099 0.000 2.103 134 K HA -0.017 4.307 4.320 0.007 0.000 0.204 134 K C 1.145 177.849 176.600 0.173 0.000 1.052 134 K CA 1.513 57.867 56.287 0.111 0.000 0.945 134 K CB -0.172 32.360 32.500 0.053 0.000 0.722 134 K HN 0.924 nan 8.250 nan 0.000 0.443 135 T N -3.845 110.793 114.554 0.140 0.000 2.816 135 T HA 0.706 5.060 4.350 0.007 0.000 0.299 135 T C 0.036 174.675 174.700 -0.102 0.000 1.230 135 T CA -0.369 61.718 62.100 -0.022 0.000 1.007 135 T CB 2.164 71.019 68.868 -0.021 0.000 1.289 135 T HN 0.281 nan 8.240 nan 0.000 0.508 136 G N -0.310 108.297 108.800 -0.322 0.000 2.798 136 G HA2 0.723 4.687 3.960 0.007 0.000 0.286 136 G HA3 0.723 4.687 3.960 0.007 0.000 0.286 136 G C -1.785 172.868 174.900 -0.412 0.000 1.389 136 G CA -1.022 43.823 45.100 -0.425 0.000 0.894 136 G HN 0.822 nan 8.290 nan 0.000 0.488 137 I N -0.033 120.282 120.570 -0.425 0.000 2.498 137 I HA 0.489 4.663 4.170 0.007 0.000 0.290 137 I C -0.314 175.673 176.117 -0.218 0.000 1.032 137 I CA -0.946 60.232 61.300 -0.203 0.000 1.073 137 I CB 2.113 40.100 38.000 -0.021 0.000 1.251 137 I HN 0.310 nan 8.210 nan 0.000 0.426 138 V N 5.991 125.856 119.914 -0.081 0.000 2.667 138 V HA 0.870 4.994 4.120 0.007 0.000 0.308 138 V C -0.358 175.770 176.094 0.057 0.000 1.048 138 V CA 0.014 62.352 62.300 0.064 0.000 0.928 138 V CB 2.001 33.961 31.823 0.228 0.000 1.004 138 V HN 0.899 nan 8.190 nan 0.000 0.444 139 S N 3.899 119.645 115.700 0.076 0.000 2.627 139 S HA 1.044 5.519 4.470 0.007 0.000 0.283 139 S C -0.336 174.264 174.600 0.000 0.000 1.127 139 S CA -0.121 58.081 58.200 0.004 0.000 0.863 139 S CB 1.845 65.032 63.200 -0.021 0.000 1.121 139 S HN 2.003 nan 8.310 nan 0.000 0.479 140 G N -0.288 108.451 108.800 -0.102 0.000 2.315 140 G HA2 0.427 4.392 3.960 0.007 0.000 0.294 140 G HA3 0.427 4.392 3.960 0.007 0.000 0.294 140 G C -1.285 173.478 174.900 -0.228 0.000 1.300 140 G CA -0.796 44.256 45.100 -0.080 0.000 0.843 140 G HN 0.587 nan 8.290 nan 0.000 0.527 141 F N 1.579 121.531 119.950 0.004 0.000 2.639 141 F HA 0.422 4.953 4.527 0.008 0.000 0.302 141 F C 1.782 177.593 175.800 0.018 0.000 1.097 141 F CA 0.222 58.226 58.000 0.007 0.000 1.294 141 F CB 0.859 39.858 39.000 -0.000 0.000 1.027 141 F HN 0.659 nan 8.300 nan 0.000 0.550 142 G N 0.432 109.329 108.800 0.162 0.000 2.570 142 G HA2 0.233 4.198 3.960 0.007 0.000 0.276 142 G HA3 0.233 4.198 3.960 0.007 0.000 0.276 142 G C 0.098 175.060 174.900 0.104 0.000 1.346 142 G CA -0.738 44.437 45.100 0.126 0.000 1.034 142 G HN 0.120 nan 8.290 nan 0.000 0.512 143 R N -1.070 119.486 120.500 0.093 0.000 2.679 143 R HA 0.158 4.502 4.340 0.007 0.000 0.268 143 R C 1.360 177.709 176.300 0.082 0.000 1.044 143 R CA 0.755 56.910 56.100 0.091 0.000 1.105 143 R CB 0.375 30.730 30.300 0.093 0.000 0.989 143 R HN 0.638 nan 8.270 nan 0.000 0.447 144 T N -1.871 112.740 114.554 0.095 0.000 3.086 144 T HA 0.070 4.424 4.350 0.007 0.000 0.250 144 T C 0.465 175.249 174.700 0.140 0.000 1.074 144 T CA 0.137 62.290 62.100 0.089 0.000 0.988 144 T CB -0.082 68.833 68.868 0.078 0.000 0.988 144 T HN 0.610 nan 8.240 nan 0.000 0.530 148 K N 0.949 121.572 120.400 0.372 0.000 2.410 148 K HA 0.282 4.606 4.320 0.007 0.000 0.200 148 K C 0.532 177.198 176.600 0.110 0.000 1.023 148 K CA 0.323 56.726 56.287 0.194 0.000 1.149 148 K CB 1.524 34.115 32.500 0.153 0.000 0.859 148 K HN 0.113 nan 8.250 nan 0.000 0.514 149 G N 0.406 109.294 108.800 0.147 0.000 2.890 149 G HA2 0.296 4.260 3.960 0.007 0.000 0.189 149 G HA3 0.296 4.260 3.960 0.007 0.000 0.189 149 G C -0.744 174.202 174.900 0.075 0.000 1.342 149 G CA -0.508 44.636 45.100 0.072 0.000 1.026 149 G HN -0.003 nan 8.290 nan 0.000 0.579 150 R N -0.750 119.791 120.500 0.070 0.000 2.854 150 R HA 0.503 4.847 4.340 0.007 0.000 0.271 150 R C -0.386 175.963 176.300 0.081 0.000 0.994 150 R CA -0.923 55.218 56.100 0.068 0.000 0.945 150 R CB 1.113 31.444 30.300 0.052 0.000 1.194 150 R HN 0.760 nan 8.270 nan 0.000 0.476 151 Q N 0.630 120.483 119.800 0.088 0.000 2.326 151 Q HA 0.027 4.371 4.340 0.007 0.000 0.314 151 Q C 0.276 176.345 176.000 0.115 0.000 1.091 151 Q CA 0.477 56.345 55.803 0.109 0.000 0.974 151 Q CB 0.474 29.281 28.738 0.114 0.000 1.220 151 Q HN 0.557 nan 8.270 nan 0.000 0.398 152 S N 0.746 116.529 115.700 0.138 0.000 2.564 152 S HA 0.061 4.535 4.470 0.007 0.000 0.278 152 S C 1.138 175.867 174.600 0.216 0.000 1.333 152 S CA -0.157 58.125 58.200 0.136 0.000 1.048 152 S CB 0.586 63.841 63.200 0.091 0.000 0.900 152 S HN 0.682 nan 8.310 nan 0.000 0.505 153 T N 2.473 117.127 114.554 0.168 0.000 3.129 153 T HA 0.276 4.630 4.350 0.007 0.000 0.251 153 T C 0.399 175.272 174.700 0.288 0.000 1.117 153 T CA -0.077 62.140 62.100 0.196 0.000 1.034 153 T CB -0.025 68.905 68.868 0.103 0.000 0.968 153 T HN 0.357 nan 8.240 nan 0.000 0.526 154 R N 1.113 121.739 120.500 0.209 0.000 2.562 154 R HA 0.520 4.864 4.340 0.007 0.000 0.298 154 R C -0.841 175.352 176.300 -0.178 0.000 0.961 154 R CA -1.481 54.675 56.100 0.093 0.000 0.881 154 R CB 1.412 31.725 30.300 0.021 0.000 1.159 154 R HN 0.227 nan 8.270 nan 0.000 0.450 155 L N 2.640 123.569 121.223 -0.489 0.000 2.462 155 L HA 0.169 4.514 4.340 0.007 0.000 0.272 155 L C -0.279 176.335 176.870 -0.426 0.000 1.166 155 L CA 0.965 55.247 54.840 -0.930 0.000 0.880 155 L CB 0.142 41.712 42.059 -0.816 0.000 1.142 155 L HN 0.443 nan 8.230 nan 0.000 0.473 156 K N 5.997 126.183 120.400 -0.357 0.000 2.350 156 K HA 0.756 5.080 4.320 0.007 0.000 0.241 156 K C -0.840 175.668 176.600 -0.153 0.000 0.994 156 K CA -0.810 55.363 56.287 -0.190 0.000 0.839 156 K CB 2.095 34.524 32.500 -0.118 0.000 1.244 156 K HN 0.741 nan 8.250 nan 0.000 0.443 157 M N 0.272 119.812 119.600 -0.099 0.000 2.631 157 M HA 0.703 5.187 4.480 0.007 0.000 0.288 157 M C -1.695 174.583 176.300 -0.037 0.000 1.260 157 M CA -1.265 53.995 55.300 -0.067 0.000 0.842 157 M CB 1.953 34.507 32.600 -0.077 0.000 1.743 157 M HN 0.450 nan 8.290 nan 0.000 0.461 158 L N 0.859 122.071 121.223 -0.018 0.000 2.526 158 L HA 0.504 4.848 4.340 0.007 0.000 0.263 158 L C -1.353 175.509 176.870 -0.013 0.000 0.943 158 L CA -0.027 54.809 54.840 -0.005 0.000 0.859 158 L CB 2.470 44.538 42.059 0.015 0.000 1.313 158 L HN 0.960 nan 8.230 nan 0.000 0.406 159 E N 3.431 123.625 120.200 -0.011 0.000 2.223 159 E HA 0.547 4.901 4.350 0.007 0.000 0.282 159 E C -1.142 175.446 176.600 -0.020 0.000 1.046 159 E CA -0.545 55.840 56.400 -0.024 0.000 0.857 159 E CB 0.944 30.640 29.700 -0.006 0.000 1.055 159 E HN 0.548 nan 8.360 nan 0.000 0.409 160 V N 2.664 122.545 119.914 -0.055 0.000 2.444 160 V HA 0.543 4.667 4.120 0.007 0.000 0.294 160 V C -2.600 173.450 176.094 -0.074 0.000 1.022 160 V CA -2.857 59.427 62.300 -0.026 0.000 0.850 160 V CB 1.201 33.034 31.823 0.017 0.000 0.992 160 V HN 0.594 nan 8.190 nan 0.000 0.426 161 P HA 0.249 nan 4.420 nan 0.000 0.268 161 P C -0.804 176.484 177.300 -0.020 0.000 1.204 161 P CA 0.194 63.290 63.100 -0.008 0.000 0.768 161 P CB 0.113 31.836 31.700 0.038 0.000 0.842 162 Y N 0.957 121.266 120.300 0.016 0.000 2.578 162 Y HA 0.166 4.721 4.550 0.008 0.000 0.339 162 Y C 0.963 176.819 175.900 -0.074 0.000 1.231 162 Y CA 0.590 58.680 58.100 -0.017 0.000 1.461 162 Y CB 0.236 38.642 38.460 -0.089 0.000 1.323 162 Y HN 0.073 nan 8.280 nan 0.000 0.590 163 V N 4.202 124.151 119.914 0.059 0.000 2.555 163 V HA 0.164 4.288 4.120 0.007 0.000 0.302 163 V C -0.262 175.783 176.094 -0.081 0.000 1.038 163 V CA -1.288 60.918 62.300 -0.157 0.000 0.887 163 V CB 1.692 33.187 31.823 -0.547 0.000 0.991 163 V HN 0.823 nan 8.190 nan 0.000 0.434 164 D N 4.334 124.680 120.400 -0.091 0.000 2.382 164 D HA 0.016 4.660 4.640 0.007 0.000 0.240 164 D C 0.959 177.228 176.300 -0.052 0.000 1.146 164 D CA -0.509 53.452 54.000 -0.066 0.000 0.897 164 D CB 1.509 42.274 40.800 -0.059 0.000 1.197 164 D HN 0.508 nan 8.370 nan 0.000 0.432 165 R N 1.452 121.932 120.500 -0.034 0.000 2.120 165 R HA -0.171 4.174 4.340 0.007 0.000 0.234 165 R C 1.430 177.730 176.300 -0.001 0.000 1.123 165 R CA 1.240 57.336 56.100 -0.007 0.000 0.975 165 R CB -0.045 30.250 30.300 -0.008 0.000 0.866 165 R HN 0.437 nan 8.270 nan 0.000 0.446 166 N N -0.006 118.688 118.700 -0.009 0.000 2.080 166 N HA -0.088 4.657 4.740 0.007 0.000 0.189 166 N C 1.724 177.242 175.510 0.013 0.000 1.036 166 N CA 1.775 54.826 53.050 0.003 0.000 0.846 166 N CB -0.419 38.067 38.487 -0.003 0.000 1.015 166 N HN 0.094 nan 8.380 nan 0.000 0.423 167 S N 0.163 115.863 115.700 -0.001 0.000 2.374 167 S HA -0.180 4.295 4.470 0.007 0.000 0.227 167 S C 2.276 176.903 174.600 0.045 0.000 1.037 167 S CA 1.069 59.280 58.200 0.017 0.000 1.024 167 S CB -0.656 62.530 63.200 -0.024 0.000 0.861 167 S HN 0.548 nan 8.310 nan 0.000 0.456 168 c N 2.001 120.597 118.600 -0.005 0.000 2.436 168 c HA -0.058 4.517 4.570 0.007 0.000 0.277 168 c C 2.512 176.654 174.090 0.088 0.000 1.241 168 c CA 1.019 57.367 56.329 0.032 0.000 1.721 168 c CB -1.123 41.387 42.510 0.001 0.000 2.043 168 c HN 0.544 nan 8.230 nan 0.000 0.472 169 K N 0.235 120.676 120.400 0.068 0.000 2.032 169 K HA -0.120 4.204 4.320 0.007 0.000 0.209 169 K C 1.921 178.564 176.600 0.072 0.000 1.048 169 K CA 1.584 57.917 56.287 0.077 0.000 0.927 169 K CB -0.344 32.190 32.500 0.057 0.000 0.712 169 K HN 0.536 nan 8.250 nan 0.000 0.441 170 L N 1.058 122.319 121.223 0.063 0.000 2.131 170 L HA -0.176 4.169 4.340 0.007 0.000 0.210 170 L C 2.508 179.417 176.870 0.065 0.000 1.092 170 L CA 1.295 56.167 54.840 0.054 0.000 0.759 170 L CB -0.547 41.541 42.059 0.048 0.000 0.903 170 L HN 0.297 nan 8.230 nan 0.000 0.435 171 S N -2.197 113.568 115.700 0.110 0.000 2.481 171 S HA -0.066 4.408 4.470 0.007 0.000 0.231 171 S C 1.104 175.745 174.600 0.069 0.000 0.996 171 S CA 0.244 58.510 58.200 0.111 0.000 0.942 171 S CB -0.101 63.240 63.200 0.234 0.000 0.768 171 S HN 0.259 nan 8.310 nan 0.000 0.520 172 S N 0.262 116.011 115.700 0.083 0.000 2.489 172 S HA 0.502 4.976 4.470 0.007 0.000 0.291 172 S C 0.763 175.360 174.600 -0.005 0.000 1.151 172 S CA -0.699 57.562 58.200 0.103 0.000 1.082 172 S CB 1.422 64.751 63.200 0.214 0.000 1.019 172 S HN 0.336 nan 8.310 nan 0.000 0.492 173 S N 3.219 118.828 115.700 -0.151 0.000 2.515 173 S HA 0.192 4.666 4.470 0.007 0.000 0.231 173 S C -0.350 173.869 174.600 -0.635 0.000 0.987 173 S CA 0.641 58.548 58.200 -0.487 0.000 0.936 173 S CB -0.260 62.416 63.200 -0.874 0.000 0.766 173 S HN 0.625 nan 8.310 nan 0.000 0.528 174 F N 0.325 120.336 119.950 0.101 0.000 2.593 174 F HA 0.484 5.015 4.527 0.007 0.000 0.320 174 F C 0.163 176.033 175.800 0.116 0.000 1.060 174 F CA -1.931 56.085 58.000 0.027 0.000 0.940 174 F CB 0.507 39.394 39.000 -0.190 0.000 1.268 174 F HN -0.168 nan 8.300 nan 0.000 0.475 175 I N 3.869 124.589 120.570 0.249 0.000 2.752 175 I HA -0.034 4.141 4.170 0.007 0.000 0.289 175 I C 0.018 176.302 176.117 0.278 0.000 1.197 175 I CA 0.239 61.653 61.300 0.191 0.000 1.432 175 I CB 0.033 38.105 38.000 0.120 0.000 1.359 175 I HN 0.230 nan 8.210 nan 0.000 0.571 176 I N 6.445 127.155 120.570 0.234 0.000 2.306 176 I HA 0.119 4.293 4.170 0.007 0.000 0.288 176 I C 0.974 177.185 176.117 0.156 0.000 1.036 176 I CA -0.374 61.067 61.300 0.234 0.000 1.221 176 I CB 0.576 38.676 38.000 0.167 0.000 1.385 176 I HN 0.572 nan 8.210 nan 0.000 0.472 177 T N 2.740 117.389 114.554 0.160 0.000 2.788 177 T HA 0.168 4.522 4.350 0.007 0.000 0.280 177 T C 1.133 175.866 174.700 0.056 0.000 0.984 177 T CA -0.456 61.701 62.100 0.095 0.000 0.972 177 T CB 0.879 69.797 68.868 0.083 0.000 1.039 177 T HN 0.670 nan 8.240 nan 0.000 0.530 178 Q N 0.434 120.239 119.800 0.008 0.000 2.500 178 Q HA -0.046 4.299 4.340 0.007 0.000 0.213 178 Q C 0.813 176.777 176.000 -0.060 0.000 0.974 178 Q CA 0.872 56.661 55.803 -0.024 0.000 0.918 178 Q CB -0.308 28.402 28.738 -0.047 0.000 0.980 178 Q HN 0.552 nan 8.270 nan 0.000 0.505 179 N N 0.092 118.748 118.700 -0.073 0.000 2.313 179 N HA 0.229 4.973 4.740 0.007 0.000 0.207 179 N C -0.476 175.092 175.510 0.097 0.000 1.141 179 N CA 0.425 53.427 53.050 -0.079 0.000 0.830 179 N CB 0.340 38.717 38.487 -0.184 0.000 1.008 179 N HN 0.366 nan 8.380 nan 0.000 0.481 180 M N -0.138 119.530 119.600 0.113 0.000 2.658 180 M HA 0.501 4.985 4.480 0.007 0.000 0.295 180 M C -1.189 175.215 176.300 0.174 0.000 1.248 180 M CA -1.067 54.303 55.300 0.116 0.000 0.843 180 M CB 2.574 35.243 32.600 0.116 0.000 1.749 180 M HN -0.048 nan 8.290 nan 0.000 0.464 181 F N -1.434 118.538 119.950 0.038 0.000 2.662 181 F HA 0.811 5.342 4.527 0.006 0.000 0.312 181 F C -1.669 174.155 175.800 0.041 0.000 1.113 181 F CA -1.293 56.717 58.000 0.018 0.000 0.951 181 F CB 0.808 39.813 39.000 0.009 0.000 1.344 181 F HN 0.507 nan 8.300 nan 0.000 0.462 182 c N 2.322 121.029 118.600 0.178 0.000 2.358 182 c HA 0.978 5.552 4.570 0.007 0.000 0.342 182 c C 0.185 174.389 174.090 0.190 0.000 1.234 182 c CA 0.182 56.553 56.329 0.071 0.000 1.969 182 c CB 0.308 42.775 42.510 -0.072 0.000 2.346 182 c HN 1.086 nan 8.230 nan 0.000 0.525 183 A N 2.183 125.116 122.820 0.189 0.000 2.572 183 A HA 0.987 5.311 4.320 0.007 0.000 0.295 183 A C -0.143 177.580 177.584 0.232 0.000 1.072 183 A CA 0.363 52.478 52.037 0.130 0.000 0.691 183 A CB 1.228 20.203 19.000 -0.042 0.000 1.291 183 A HN 2.136 nan 8.150 nan 0.000 0.404 184 G N -0.433 108.477 108.800 0.184 0.000 2.225 184 G HA2 0.338 4.302 3.960 0.007 0.000 0.203 184 G HA3 0.338 4.302 3.960 0.007 0.000 0.203 184 G C 0.952 176.026 174.900 0.291 0.000 1.335 184 G CA 0.667 45.914 45.100 0.246 0.000 1.183 184 G HN 2.149 nan 8.290 nan 0.000 0.488 185 T N -0.476 114.055 114.554 -0.037 0.000 2.882 185 T HA -0.157 4.197 4.350 0.007 0.000 0.268 185 T C 1.169 175.855 174.700 -0.024 0.000 1.104 185 T CA 2.213 64.289 62.100 -0.041 0.000 1.118 185 T CB -0.328 68.525 68.868 -0.024 0.000 0.831 185 T HN 0.698 nan 8.240 nan 0.000 0.529 186 K N 1.416 121.814 120.400 -0.004 0.000 2.485 186 K HA -0.029 4.295 4.320 0.007 0.000 0.277 186 K C 0.232 176.826 176.600 -0.011 0.000 0.990 186 K CA -0.072 56.216 56.287 0.001 0.000 0.994 186 K CB 0.323 32.834 32.500 0.017 0.000 0.906 186 K HN 0.160 nan 8.250 nan 0.000 0.488 187 Q N 3.817 123.609 119.800 -0.014 0.000 3.254 187 Q HA 0.082 4.427 4.340 0.007 0.000 0.315 187 Q C -0.960 175.026 176.000 -0.024 0.000 1.405 187 Q CA 0.576 56.360 55.803 -0.031 0.000 0.966 187 Q CB 0.087 28.807 28.738 -0.030 0.000 1.706 187 Q HN 0.494 nan 8.270 nan 0.000 0.525 188 E N 0.678 120.871 120.200 -0.012 0.000 2.290 188 E HA 0.464 4.819 4.350 0.007 0.000 0.274 188 E C -1.262 175.348 176.600 0.016 0.000 0.889 188 E CA -0.472 55.931 56.400 0.004 0.000 0.760 188 E CB 1.909 31.619 29.700 0.018 0.000 1.206 188 E HN 0.085 nan 8.360 nan 0.000 0.419 189 D N 0.280 120.693 120.400 0.022 0.000 2.764 189 D HA 0.422 5.066 4.640 0.007 0.000 0.293 189 D C -1.463 174.865 176.300 0.046 0.000 1.287 189 D CA -0.312 53.714 54.000 0.043 0.000 0.768 189 D CB 1.430 42.234 40.800 0.008 0.000 1.288 189 D HN 0.446 nan 8.370 nan 0.000 0.426 190 A N -0.196 122.662 122.820 0.064 0.000 2.249 190 A HA 0.772 5.096 4.320 0.007 0.000 0.281 190 A C 0.082 177.675 177.584 0.016 0.000 1.127 190 A CA 0.027 52.092 52.037 0.047 0.000 0.833 190 A CB 0.635 19.665 19.000 0.049 0.000 1.140 190 A HN 0.732 nan 8.150 nan 0.000 0.502 191 c N -2.300 116.315 118.600 0.025 0.000 3.272 191 c HA 0.441 5.015 4.570 0.007 0.000 0.363 191 c C -1.036 173.088 174.090 0.058 0.000 1.514 191 c CA -0.637 55.711 56.329 0.032 0.000 1.185 191 c CB 0.430 42.961 42.510 0.034 0.000 1.716 191 c HN 0.951 nan 8.230 nan 0.000 0.440 192 Q N 0.721 120.564 119.800 0.071 0.000 2.330 192 Q HA 0.384 4.728 4.340 0.007 0.000 0.279 192 Q C 1.108 177.170 176.000 0.104 0.000 1.024 192 Q CA 1.437 57.298 55.803 0.097 0.000 0.900 192 Q CB 0.451 29.247 28.738 0.097 0.000 1.221 192 Q HN 1.450 nan 8.270 nan 0.000 0.396 193 G N 2.611 111.483 108.800 0.119 0.000 2.258 193 G HA2 -0.245 3.719 3.960 0.007 0.000 0.233 193 G HA3 -0.245 3.719 3.960 0.007 0.000 0.233 193 G C 0.480 175.433 174.900 0.089 0.000 1.006 193 G CA 0.218 45.383 45.100 0.108 0.000 0.620 193 G HN 0.687 nan 8.290 nan 0.000 0.511 194 D N 1.214 121.666 120.400 0.086 0.000 2.289 194 D HA 0.156 4.800 4.640 0.007 0.000 0.207 194 D C 1.465 177.799 176.300 0.058 0.000 0.966 194 D CA 0.866 54.910 54.000 0.074 0.000 0.868 194 D CB -0.061 40.779 40.800 0.066 0.000 0.943 194 D HN 0.393 nan 8.370 nan 0.000 0.514 195 S N -0.496 115.249 115.700 0.075 0.000 2.599 195 S HA 0.229 4.703 4.470 0.007 0.000 0.303 195 S C 1.588 176.169 174.600 -0.032 0.000 1.267 195 S CA 0.887 59.139 58.200 0.087 0.000 1.055 195 S CB 0.768 64.118 63.200 0.249 0.000 0.790 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.045 110.819 108.800 -0.044 0.000 2.253 196 G HA2 -0.203 3.762 3.960 0.007 0.000 0.251 196 G HA3 -0.203 3.762 3.960 0.007 0.000 0.251 196 G C 0.448 175.350 174.900 0.003 0.000 0.998 196 G CA 0.113 45.162 45.100 -0.085 0.000 0.621 196 G HN 1.132 nan 8.290 nan 0.000 0.524 197 G N 0.382 109.212 108.800 0.050 0.000 2.563 197 G HA2 0.618 4.583 3.960 0.007 0.000 0.283 197 G HA3 0.618 4.583 3.960 0.007 0.000 0.283 197 G C -2.454 172.546 174.900 0.165 0.000 1.309 197 G CA -0.608 44.553 45.100 0.101 0.000 1.022 197 G HN 0.266 nan 8.290 nan 0.000 0.501 198 P HA 0.150 nan 4.420 nan 0.000 0.276 198 P C -0.743 176.712 177.300 0.258 0.000 1.230 198 P CA 0.028 63.260 63.100 0.220 0.000 0.776 198 P CB 0.813 32.665 31.700 0.253 0.000 0.888 199 H N 3.384 122.557 119.070 0.172 0.000 2.587 199 H HA 0.470 5.030 4.556 0.007 0.000 0.325 199 H C -1.108 174.278 175.328 0.096 0.000 1.012 199 H CA -0.712 55.398 56.048 0.103 0.000 1.213 199 H CB 1.111 30.883 29.762 0.017 0.000 1.431 199 H HN 0.185 nan 8.280 nan 0.000 0.492 200 V N 2.664 122.508 119.914 -0.116 0.000 2.960 200 V HA 0.688 4.812 4.120 0.007 0.000 0.315 200 V C -0.303 175.799 176.094 0.013 0.000 1.087 200 V CA -0.777 61.535 62.300 0.019 0.000 0.982 200 V CB 1.913 33.724 31.823 -0.020 0.000 1.039 200 V HN 0.749 nan 8.190 nan 0.000 0.437 201 T N 2.363 117.019 114.554 0.170 0.000 2.841 201 T HA 0.486 4.841 4.350 0.007 0.000 0.285 201 T C -0.397 174.418 174.700 0.191 0.000 0.991 201 T CA -0.454 61.748 62.100 0.169 0.000 0.966 201 T CB 1.415 70.412 68.868 0.215 0.000 0.962 201 T HN 0.902 nan 8.240 nan 0.000 0.438 202 R N 2.610 123.131 120.500 0.036 0.000 2.389 202 R HA 0.472 4.817 4.340 0.007 0.000 0.295 202 R C -1.403 174.945 176.300 0.079 0.000 1.075 202 R CA -0.268 55.699 56.100 -0.220 0.000 1.005 202 R CB 0.354 30.389 30.300 -0.442 0.000 0.987 202 R HN 0.567 nan 8.270 nan 0.000 0.452 203 F N 4.441 124.423 119.950 0.054 0.000 2.612 203 F HA 0.248 4.780 4.527 0.007 0.000 0.332 203 F C -0.588 175.296 175.800 0.140 0.000 1.167 203 F CA -0.634 57.438 58.000 0.119 0.000 0.970 203 F CB 1.036 40.152 39.000 0.194 0.000 1.234 203 F HN 0.647 nan 8.300 nan 0.000 0.453 204 K N 5.737 125.832 120.400 -0.510 0.000 3.689 204 K HA -0.242 4.082 4.320 0.007 0.000 0.276 204 K C -0.407 176.146 176.600 -0.078 0.000 0.932 204 K CA 1.119 57.244 56.287 -0.271 0.000 0.758 204 K CB -0.960 31.455 32.500 -0.142 0.000 1.500 204 K HN 0.878 nan 8.250 nan 0.000 0.448 205 D N -2.240 118.087 120.400 -0.122 0.000 3.046 205 D HA -0.136 4.509 4.640 0.007 0.000 0.210 205 D C -0.348 175.913 176.300 -0.065 0.000 1.124 205 D CA 2.093 56.048 54.000 -0.075 0.000 0.986 205 D CB -0.915 39.877 40.800 -0.012 0.000 1.118 205 D HN 0.516 nan 8.370 nan 0.000 0.416 206 T N -0.037 114.464 114.554 -0.088 0.000 2.876 206 T HA 0.532 4.886 4.350 0.007 0.000 0.289 206 T C -0.416 174.096 174.700 -0.313 0.000 1.014 206 T CA -0.511 61.513 62.100 -0.126 0.000 0.986 206 T CB 1.446 70.272 68.868 -0.070 0.000 1.021 206 T HN -0.113 nan 8.240 nan 0.000 0.458 207 Y N 1.629 121.732 120.300 -0.328 0.000 2.328 207 Y HA 0.606 5.159 4.550 0.007 0.000 0.337 207 Y C -0.389 175.127 175.900 -0.640 0.000 1.008 207 Y CA -0.944 56.941 58.100 -0.358 0.000 1.129 207 Y CB 0.802 38.999 38.460 -0.438 0.000 1.185 207 Y HN 0.534 nan 8.280 nan 0.000 0.476 208 F N 1.416 121.354 119.950 -0.020 0.000 2.508 208 F HA 0.509 5.040 4.527 0.007 0.000 0.325 208 F C -0.401 175.389 175.800 -0.016 0.000 1.090 208 F CA -1.431 56.563 58.000 -0.009 0.000 0.945 208 F CB 1.339 40.414 39.000 0.125 0.000 1.156 208 F HN 0.046 nan 8.300 nan 0.000 0.463 209 V N 1.926 121.918 119.914 0.129 0.000 2.485 209 V HA 0.093 4.217 4.120 0.007 0.000 0.287 209 V C 0.646 176.881 176.094 0.234 0.000 1.022 209 V CA 0.604 62.986 62.300 0.138 0.000 1.067 209 V CB 0.321 32.217 31.823 0.122 0.000 0.967 209 V HN 1.045 nan 8.190 nan 0.000 0.479 210 T N 0.474 115.211 114.554 0.305 0.000 2.975 210 T HA 0.483 4.837 4.350 0.007 0.000 0.261 210 T C 0.598 175.544 174.700 0.410 0.000 0.984 210 T CA 0.392 62.683 62.100 0.319 0.000 0.911 210 T CB 0.790 69.864 68.868 0.343 0.000 1.127 210 T HN 1.006 nan 8.240 nan 0.000 0.514 211 G N 0.553 109.624 108.800 0.453 0.000 2.660 211 G HA2 0.655 4.619 3.960 0.007 0.000 0.290 211 G HA3 0.655 4.619 3.960 0.007 0.000 0.290 211 G C -2.090 173.028 174.900 0.363 0.000 1.432 211 G CA -0.970 44.387 45.100 0.429 0.000 0.807 211 G HN 0.307 nan 8.290 nan 0.000 0.485 212 I N 0.689 121.441 120.570 0.303 0.000 2.466 212 I HA 0.299 4.473 4.170 0.007 0.000 0.289 212 I C 0.064 176.290 176.117 0.182 0.000 1.026 212 I CA -1.095 60.339 61.300 0.224 0.000 1.078 212 I CB 2.263 40.343 38.000 0.135 0.000 1.249 212 I HN 0.174 nan 8.210 nan 0.000 0.429 213 V N 5.063 125.068 119.914 0.153 0.000 2.540 213 V HA -0.015 4.110 4.120 0.007 0.000 0.297 213 V C 0.824 176.892 176.094 -0.044 0.000 1.024 213 V CA 0.752 63.001 62.300 -0.084 0.000 1.105 213 V CB 0.958 32.779 31.823 -0.003 0.000 0.938 213 V HN 0.975 nan 8.190 nan 0.000 0.482 214 S N 4.714 120.322 115.700 -0.153 0.000 3.142 214 S HA 0.368 4.842 4.470 0.007 0.000 0.223 214 S C -0.124 174.667 174.600 0.318 0.000 0.939 214 S CA 0.015 58.318 58.200 0.172 0.000 0.826 214 S CB 0.523 63.837 63.200 0.190 0.000 0.823 214 S HN 0.878 nan 8.310 nan 0.000 0.612 215 W N -0.235 121.018 121.300 -0.078 0.000 2.937 215 W HA 0.634 5.298 4.660 0.007 0.000 0.360 215 W C -0.788 175.654 176.519 -0.128 0.000 1.215 215 W CA -0.684 56.602 57.345 -0.099 0.000 1.183 215 W CB 0.418 29.776 29.460 -0.170 0.000 1.458 215 W HN 0.522 nan 8.180 nan 0.000 0.574 216 G N 0.432 109.370 108.800 0.229 0.000 2.702 216 G HA2 0.407 4.371 3.960 0.007 0.000 0.296 216 G HA3 0.407 4.371 3.960 0.007 0.000 0.296 216 G C -1.908 173.130 174.900 0.229 0.000 1.463 216 G CA -0.920 44.223 45.100 0.071 0.000 0.890 216 G HN 0.400 nan 8.290 nan 0.000 0.534 217 E N 1.094 121.424 120.200 0.217 0.000 1.865 217 E HA 0.449 4.804 4.350 0.007 0.000 0.269 217 E C 0.969 177.617 176.600 0.079 0.000 1.177 217 E CA 0.604 57.117 56.400 0.190 0.000 0.932 217 E CB 0.803 30.628 29.700 0.209 0.000 1.066 217 E HN 1.361 nan 8.360 nan 0.000 0.405 221 A N 2.292 125.072 122.820 -0.067 0.000 2.822 221 A HA -0.214 4.110 4.320 0.007 0.000 0.287 221 A C 1.241 178.769 177.584 -0.094 0.000 1.479 221 A CA 1.830 53.820 52.037 -0.079 0.000 0.779 221 A CB -1.105 17.845 19.000 -0.083 0.000 1.022 221 A HN 0.893 nan 8.150 nan 0.000 0.532 222 R N -0.538 119.906 120.500 -0.093 0.000 0.815 222 R HA 0.315 4.660 4.340 0.007 0.000 0.063 222 R C 2.081 178.311 176.300 -0.117 0.000 0.638 222 R CA 0.399 56.446 56.100 -0.087 0.000 2.117 222 R CB -0.811 29.450 30.300 -0.066 0.000 0.568 222 R HN 1.432 nan 8.270 nan 0.000 0.775 223 G N 1.932 110.612 108.800 -0.201 0.000 2.374 223 G HA2 -0.300 3.664 3.960 0.007 0.000 0.322 223 G HA3 -0.300 3.664 3.960 0.007 0.000 0.322 223 G C 0.063 174.764 174.900 -0.331 0.000 0.986 223 G CA 1.322 46.290 45.100 -0.221 0.000 0.712 223 G HN 0.171 nan 8.290 nan 0.000 0.525 224 K N -1.016 119.132 120.400 -0.419 0.000 2.318 224 K HA 0.637 4.961 4.320 0.007 0.000 0.249 224 K C -0.929 175.326 176.600 -0.575 0.000 0.942 224 K CA -0.772 55.300 56.287 -0.358 0.000 0.808 224 K CB 1.736 34.147 32.500 -0.148 0.000 1.189 224 K HN 0.114 nan 8.250 nan 0.000 0.428 225 Y N -1.080 119.197 120.300 -0.039 0.000 2.598 225 Y HA 0.467 5.022 4.550 0.009 0.000 0.340 225 Y C 1.067 176.900 175.900 -0.112 0.000 1.038 225 Y CA -0.875 57.200 58.100 -0.041 0.000 1.100 225 Y CB 1.427 39.876 38.460 -0.018 0.000 1.281 225 Y HN 0.699 nan 8.280 nan 0.000 0.488 226 G N 1.624 110.483 108.800 0.097 0.000 2.432 226 G HA2 0.466 4.430 3.960 0.007 0.000 0.257 226 G HA3 0.466 4.430 3.960 0.007 0.000 0.257 226 G C -0.849 173.862 174.900 -0.315 0.000 1.238 226 G CA -0.356 44.662 45.100 -0.137 0.000 0.838 226 G HN 0.341 nan 8.290 nan 0.000 0.547 227 I N 1.282 121.410 120.570 -0.737 0.000 2.404 227 I HA 0.362 4.536 4.170 0.007 0.000 0.293 227 I C -0.923 174.611 176.117 -0.971 0.000 0.992 227 I CA -1.216 59.562 61.300 -0.871 0.000 1.149 227 I CB 1.163 38.211 38.000 -1.587 0.000 1.315 227 I HN 0.357 nan 8.210 nan 0.000 0.446 228 Y N 2.628 122.500 120.300 -0.714 0.000 2.468 228 Y HA 0.381 4.935 4.550 0.006 0.000 0.342 228 Y C 0.888 176.513 175.900 -0.458 0.000 1.021 228 Y CA -0.754 56.938 58.100 -0.679 0.000 1.079 228 Y CB 1.741 39.412 38.460 -1.314 0.000 1.226 228 Y HN 0.434 nan 8.280 nan 0.000 0.460 229 T N 3.062 117.611 114.554 -0.008 0.000 2.901 229 T HA 0.062 4.416 4.350 0.007 0.000 0.301 229 T C -0.064 174.798 174.700 0.270 0.000 1.012 229 T CA -0.490 61.694 62.100 0.139 0.000 1.135 229 T CB 0.174 69.129 68.868 0.145 0.000 0.936 229 T HN 0.382 nan 8.240 nan 0.000 0.539 230 K N 3.786 124.400 120.400 0.357 0.000 2.273 230 K HA 0.230 4.554 4.320 0.007 0.000 0.287 230 K C 0.909 177.708 176.600 0.332 0.000 1.089 230 K CA -0.393 56.161 56.287 0.445 0.000 0.909 230 K CB 0.273 32.959 32.500 0.309 0.000 1.123 230 K HN 0.357 nan 8.250 nan 0.000 0.473 231 V N 3.308 123.431 119.914 0.348 0.000 2.490 231 V HA -0.261 3.864 4.120 0.007 0.000 0.250 231 V C 2.289 178.501 176.094 0.196 0.000 1.061 231 V CA 2.358 64.849 62.300 0.319 0.000 1.064 231 V CB -0.767 31.233 31.823 0.295 0.000 0.670 231 V HN 0.980 nan 8.190 nan 0.000 0.461 232 T N -0.652 113.947 114.554 0.075 0.000 2.737 232 T HA -0.229 4.125 4.350 0.007 0.000 0.269 232 T C 1.865 176.509 174.700 -0.093 0.000 1.040 232 T CA 1.537 63.631 62.100 -0.009 0.000 1.142 232 T CB -0.555 68.266 68.868 -0.078 0.000 0.861 232 T HN 0.506 nan 8.240 nan 0.000 0.456 233 A N 0.403 123.069 122.820 -0.256 0.000 2.121 233 A HA 0.272 4.597 4.320 0.007 0.000 0.218 233 A C 1.404 178.542 177.584 -0.743 0.000 1.154 233 A CA 0.616 52.297 52.037 -0.593 0.000 0.679 233 A CB -0.689 17.734 19.000 -0.962 0.000 0.795 233 A HN 0.573 nan 8.150 nan 0.000 0.458 234 F N -1.249 118.755 119.950 0.089 0.000 2.683 234 F HA 0.339 4.870 4.527 0.007 0.000 0.306 234 F C 1.260 177.225 175.800 0.275 0.000 1.102 234 F CA -0.615 57.505 58.000 0.200 0.000 1.244 234 F CB -0.201 38.896 39.000 0.161 0.000 1.029 234 F HN 0.023 nan 8.300 nan 0.000 0.545 235 L N -0.065 121.325 121.223 0.278 0.000 2.046 235 L HA -0.204 4.140 4.340 0.007 0.000 0.208 235 L C 2.566 179.570 176.870 0.224 0.000 1.077 235 L CA 1.536 56.517 54.840 0.235 0.000 0.747 235 L CB -0.382 41.766 42.059 0.149 0.000 0.896 235 L HN 0.094 nan 8.230 nan 0.000 0.432 236 K N -0.663 119.867 120.400 0.218 0.000 2.057 236 K HA -0.247 4.078 4.320 0.007 0.000 0.206 236 K C 2.042 178.787 176.600 0.242 0.000 1.050 236 K CA 1.631 58.029 56.287 0.185 0.000 0.935 236 K CB -0.286 32.314 32.500 0.166 0.000 0.715 236 K HN 0.283 nan 8.250 nan 0.000 0.439 237 W N 1.091 122.509 121.300 0.198 0.000 2.363 237 W HA -0.124 4.540 4.660 0.007 0.000 0.296 237 W C 1.342 177.943 176.519 0.137 0.000 1.212 237 W CA 1.313 58.788 57.345 0.215 0.000 1.260 237 W CB -0.003 29.710 29.460 0.421 0.000 1.131 237 W HN 0.003 nan 8.180 nan 0.000 0.530 238 I N 0.048 120.822 120.570 0.339 0.000 2.286 238 I HA -0.266 3.908 4.170 0.007 0.000 0.245 238 I C 2.307 178.355 176.117 -0.115 0.000 1.104 238 I CA 1.541 62.903 61.300 0.102 0.000 1.397 238 I CB -0.635 37.519 38.000 0.256 0.000 1.072 238 I HN -0.097 nan 8.210 nan 0.000 0.417 239 D N 1.026 121.409 120.400 -0.029 0.000 2.123 239 D HA -0.169 4.475 4.640 0.007 0.000 0.196 239 D C 2.356 178.566 176.300 -0.150 0.000 0.992 239 D CA 1.311 55.269 54.000 -0.070 0.000 0.833 239 D CB 0.017 40.816 40.800 -0.002 0.000 0.954 239 D HN 0.259 nan 8.370 nan 0.000 0.455 240 R N 0.124 120.522 120.500 -0.169 0.000 2.081 240 R HA -0.032 4.312 4.340 0.007 0.000 0.235 240 R C 2.449 178.565 176.300 -0.306 0.000 1.131 240 R CA 1.057 57.033 56.100 -0.206 0.000 0.960 240 R CB -0.185 29.999 30.300 -0.193 0.000 0.856 240 R HN 0.021 nan 8.270 nan 0.000 0.436 241 S N 0.435 115.845 115.700 -0.484 0.000 2.447 241 S HA -0.037 4.437 4.470 0.007 0.000 0.233 241 S C 1.748 176.045 174.600 -0.505 0.000 1.006 241 S CA 1.057 58.932 58.200 -0.541 0.000 0.957 241 S CB 0.072 62.794 63.200 -0.797 0.000 0.773 241 S HN 0.279 nan 8.310 nan 0.000 0.507 242 M N -0.045 119.223 119.600 -0.554 0.000 2.567 242 M HA 0.183 4.667 4.480 0.007 0.000 0.261 242 M C 1.677 177.779 176.300 -0.329 0.000 1.180 242 M CA 0.450 55.258 55.300 -0.820 0.000 1.143 242 M CB 0.098 32.306 32.600 -0.653 0.000 1.319 242 M HN 0.027 nan 8.290 nan 0.000 0.490 243 K N -0.029 120.253 120.400 -0.197 0.000 2.442 243 K HA -0.040 4.284 4.320 0.007 0.000 0.198 243 K C 1.534 178.105 176.600 -0.049 0.000 1.042 243 K CA 0.984 57.220 56.287 -0.086 0.000 0.958 243 K CB -0.067 32.388 32.500 -0.074 0.000 0.766 243 K HN 0.288 nan 8.250 nan 0.000 0.474 244 T N -0.014 114.504 114.554 -0.060 0.000 2.720 244 T HA -0.217 4.138 4.350 0.007 0.000 0.268 244 T C 1.193 175.900 174.700 0.012 0.000 1.037 244 T CA 1.459 63.549 62.100 -0.016 0.000 1.144 244 T CB -0.246 68.615 68.868 -0.012 0.000 0.864 244 T HN 0.289 nan 8.240 nan 0.000 0.444 245 R N 0.350 120.893 120.500 0.071 0.000 4.000 245 R HA -0.126 4.218 4.340 0.007 0.000 0.362 245 R C 0.223 176.421 176.300 -0.170 0.000 1.183 245 R CA 1.479 57.563 56.100 -0.026 0.000 1.011 245 R CB -2.055 28.244 30.300 -0.002 0.000 1.501 245 R HN 1.725 nan 8.270 nan 0.000 0.553 246 G N -2.045 106.649 108.800 -0.177 0.000 2.340 246 G HA2 0.266 4.231 3.960 0.007 0.000 0.527 246 G HA3 0.266 4.231 3.960 0.007 0.000 0.527 246 G C -1.129 173.695 174.900 -0.127 0.000 1.381 246 G CA -0.572 44.392 45.100 -0.227 0.000 1.001 246 G HN 0.640 nan 8.290 nan 0.000 0.626 247 L N 1.776 122.930 121.223 -0.115 0.000 2.456 247 L HA 0.435 4.779 4.340 0.007 0.000 0.272 247 L C -0.602 176.234 176.870 -0.057 0.000 1.189 247 L CA -0.816 53.981 54.840 -0.073 0.000 0.846 247 L CB -0.599 41.422 42.059 -0.063 0.000 1.111 247 L HN 0.615 nan 8.230 nan 0.000 0.475 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 248 P CB 0.000 31.684 31.700 -0.027 0.000 0.726