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 1lpk_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 GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.067 176.117 -0.083 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 5.433 125.298 119.914 -0.082 0.000 2.406 17 V HA 0.770 4.891 4.120 0.001 0.000 0.272 17 V C 0.999 177.038 176.094 -0.091 0.000 1.043 17 V CA 0.969 63.188 62.300 -0.135 0.000 0.915 17 V CB 0.541 32.302 31.823 -0.104 0.000 0.988 17 V HN 1.182 nan 8.190 nan 0.000 0.466 18 G N 4.144 112.880 108.800 -0.108 0.000 2.498 18 G HA2 0.304 4.264 3.960 0.001 0.000 0.245 18 G HA3 0.304 4.264 3.960 0.001 0.000 0.245 18 G C 0.610 175.481 174.900 -0.048 0.000 1.204 18 G CA -0.265 44.800 45.100 -0.057 0.000 0.933 18 G HN 2.328 nan 8.290 nan 0.000 0.574 19 G N -1.949 106.833 108.800 -0.029 0.000 2.601 19 G HA2 0.290 4.250 3.960 0.001 0.000 0.252 19 G HA3 0.290 4.250 3.960 0.001 0.000 0.252 19 G C -0.235 174.645 174.900 -0.033 0.000 1.294 19 G CA 1.182 46.265 45.100 -0.028 0.000 0.912 19 G HN 1.686 nan 8.290 nan 0.000 0.574 20 Q N -0.390 119.386 119.800 -0.040 0.000 2.501 20 Q HA 0.457 4.797 4.340 0.001 0.000 0.288 20 Q C -0.268 175.693 176.000 -0.065 0.000 1.051 20 Q CA -0.814 54.962 55.803 -0.044 0.000 0.788 20 Q CB 1.753 30.472 28.738 -0.033 0.000 1.469 20 Q HN 0.758 nan 8.270 nan 0.000 0.416 21 E N 0.275 120.436 120.200 -0.065 0.000 2.392 21 E HA 0.095 4.445 4.350 0.001 0.000 0.264 21 E C -0.658 175.883 176.600 -0.098 0.000 1.024 21 E CA -0.020 56.327 56.400 -0.087 0.000 0.903 21 E CB 0.738 30.398 29.700 -0.066 0.000 0.963 21 E HN 0.420 nan 8.360 nan 0.000 0.432 22 c N 5.352 123.870 118.600 -0.136 0.000 2.464 22 c HA 0.168 4.739 4.570 0.001 0.000 0.370 22 c C 0.511 174.527 174.090 -0.124 0.000 1.267 22 c CA -0.751 55.491 56.329 -0.146 0.000 1.781 22 c CB -0.665 41.725 42.510 -0.199 0.000 2.431 22 c HN 0.504 nan 8.230 nan 0.000 0.556 23 K N 1.824 122.161 120.400 -0.105 0.000 2.118 23 K HA 0.163 4.483 4.320 0.001 0.000 0.240 23 K C 0.077 176.615 176.600 -0.104 0.000 1.035 23 K CA -0.414 55.822 56.287 -0.085 0.000 0.899 23 K CB 0.330 32.791 32.500 -0.065 0.000 1.085 23 K HN 0.607 nan 8.250 nan 0.000 0.498 24 D N 0.035 120.386 120.400 -0.083 0.000 2.581 24 D HA 0.064 4.705 4.640 0.001 0.000 0.238 24 D C 1.039 177.270 176.300 -0.115 0.000 1.145 24 D CA 1.972 55.919 54.000 -0.087 0.000 0.866 24 D CB 0.024 40.788 40.800 -0.059 0.000 1.151 24 D HN 0.651 nan 8.370 nan 0.000 0.500 25 G N 3.459 112.168 108.800 -0.152 0.000 2.184 25 G HA2 -0.377 3.584 3.960 0.001 0.000 0.264 25 G HA3 -0.377 3.584 3.960 0.001 0.000 0.264 25 G C 1.066 175.791 174.900 -0.291 0.000 0.975 25 G CA 0.650 45.630 45.100 -0.199 0.000 0.642 25 G HN 0.598 nan 8.290 nan 0.000 0.536 26 E N -0.942 119.089 120.200 -0.281 0.000 2.158 26 E HA 0.054 4.405 4.350 0.001 0.000 0.191 26 E C 0.912 177.174 176.600 -0.564 0.000 0.982 26 E CA 1.221 57.424 56.400 -0.330 0.000 0.823 26 E CB 0.007 29.583 29.700 -0.206 0.000 0.766 26 E HN 0.585 nan 8.360 nan 0.000 0.468 27 c N 1.558 119.792 118.600 -0.611 0.000 3.290 27 c HA 0.240 4.810 4.570 0.001 0.000 0.206 27 c C -1.503 172.026 174.090 -0.935 0.000 1.639 27 c CA -1.188 54.632 56.329 -0.850 0.000 1.408 27 c CB 0.024 42.289 42.510 -0.409 0.000 2.197 27 c HN 0.301 nan 8.230 nan 0.000 0.508 28 P HA -0.103 nan 4.420 nan 0.000 0.222 28 P C 0.858 177.897 177.300 -0.435 0.000 1.147 28 P CA 1.389 64.087 63.100 -0.670 0.000 0.790 28 P CB 0.014 31.363 31.700 -0.586 0.000 0.780 29 W N -0.050 121.200 121.300 -0.083 0.000 3.047 29 W HA 0.325 4.986 4.660 0.000 0.000 0.250 29 W C 0.794 177.311 176.519 -0.004 0.000 1.314 29 W CA -0.598 56.717 57.345 -0.051 0.000 1.540 29 W CB -1.634 27.792 29.460 -0.057 0.000 1.127 29 W HN -0.080 nan 8.180 nan 0.000 0.679 30 Q N 2.403 122.227 119.800 0.039 0.000 2.313 30 Q HA 0.466 4.807 4.340 0.001 0.000 0.266 30 Q C -0.349 175.717 176.000 0.110 0.000 0.989 30 Q CA 0.276 56.142 55.803 0.105 0.000 0.890 30 Q CB 0.967 29.723 28.738 0.030 0.000 1.200 30 Q HN 0.230 nan 8.270 nan 0.000 0.396 31 A N 3.854 126.749 122.820 0.126 0.000 2.384 31 A HA 0.813 5.133 4.320 0.001 0.000 0.312 31 A C -1.813 175.818 177.584 0.077 0.000 1.113 31 A CA -0.775 51.320 52.037 0.097 0.000 0.779 31 A CB 1.422 20.475 19.000 0.088 0.000 1.307 31 A HN 0.724 nan 8.150 nan 0.000 0.436 32 L N 1.024 122.259 121.223 0.020 0.000 2.436 32 L HA 0.627 4.967 4.340 0.001 0.000 0.268 32 L C -1.441 175.347 176.870 -0.137 0.000 0.974 32 L CA -0.275 54.522 54.840 -0.070 0.000 0.826 32 L CB 1.646 43.614 42.059 -0.151 0.000 1.291 32 L HN 0.618 nan 8.230 nan 0.000 0.406 33 L N 6.253 127.289 121.223 -0.312 0.000 2.276 33 L HA 0.542 4.883 4.340 0.001 0.000 0.286 33 L C -0.102 176.519 176.870 -0.416 0.000 1.061 33 L CA -0.601 53.998 54.840 -0.403 0.000 0.807 33 L CB 0.953 42.455 42.059 -0.928 0.000 1.177 33 L HN 0.617 nan 8.230 nan 0.000 0.429 34 I N 0.086 120.661 120.570 0.008 0.000 2.530 34 I HA 0.523 4.693 4.170 0.001 0.000 0.297 34 I C -0.377 175.991 176.117 0.418 0.000 1.011 34 I CA -0.894 60.502 61.300 0.161 0.000 1.107 34 I CB 1.827 39.870 38.000 0.071 0.000 1.285 34 I HN 0.570 nan 8.210 nan 0.000 0.436 35 N N 3.840 122.797 118.700 0.428 0.000 2.431 35 N HA 0.141 4.882 4.740 0.001 0.000 0.289 35 N C 0.584 176.191 175.510 0.162 0.000 1.277 35 N CA -0.363 52.867 53.050 0.300 0.000 0.972 35 N CB 0.188 38.746 38.487 0.119 0.000 1.143 35 N HN 0.645 nan 8.380 nan 0.000 0.578 36 E N -0.244 120.015 120.200 0.098 0.000 2.147 36 E HA -0.230 4.120 4.350 0.001 0.000 0.199 36 E C 0.440 177.068 176.600 0.045 0.000 1.005 36 E CA 1.532 57.966 56.400 0.056 0.000 0.810 36 E CB -0.246 29.471 29.700 0.029 0.000 0.736 36 E HN 0.816 nan 8.360 nan 0.000 0.460 37 E N 0.579 120.807 120.200 0.047 0.000 2.335 37 E HA 0.029 4.379 4.350 0.001 0.000 0.191 37 E C -0.593 176.031 176.600 0.040 0.000 1.077 37 E CA -0.206 56.215 56.400 0.035 0.000 1.010 37 E CB -0.895 28.822 29.700 0.028 0.000 1.141 37 E HN 0.161 nan 8.360 nan 0.000 0.452 38 N N 1.362 120.094 118.700 0.054 0.000 2.721 38 N HA -0.195 4.546 4.740 0.001 0.000 0.249 38 N C -1.062 174.471 175.510 0.038 0.000 1.072 38 N CA 0.911 53.988 53.050 0.045 0.000 0.710 38 N CB -0.873 37.624 38.487 0.017 0.000 0.993 38 N HN 0.466 nan 8.380 nan 0.000 0.547 39 E N 0.063 120.310 120.200 0.078 0.000 2.175 39 E HA 0.427 4.777 4.350 0.001 0.000 0.278 39 E C 0.639 177.302 176.600 0.106 0.000 0.969 39 E CA -0.695 55.748 56.400 0.072 0.000 0.796 39 E CB 1.219 30.975 29.700 0.092 0.000 1.104 39 E HN 0.308 nan 8.360 nan 0.000 0.395 40 G N 1.993 110.793 108.800 0.001 0.000 2.364 40 G HA2 0.255 4.215 3.960 0.001 0.000 0.267 40 G HA3 0.255 4.215 3.960 0.001 0.000 0.267 40 G C 0.004 174.918 174.900 0.023 0.000 1.233 40 G CA -0.238 44.815 45.100 -0.078 0.000 0.885 40 G HN 0.607 nan 8.290 nan 0.000 0.490 41 F N -0.455 119.473 119.950 -0.037 0.000 2.767 41 F HA 0.598 5.126 4.527 0.002 0.000 0.323 41 F C 0.247 176.024 175.800 -0.038 0.000 1.091 41 F CA -1.418 56.566 58.000 -0.027 0.000 1.192 41 F CB 0.087 39.066 39.000 -0.035 0.000 1.056 41 F HN 0.470 nan 8.300 nan 0.000 0.571 42 c N 0.347 118.591 118.600 -0.594 0.000 3.312 42 c HA 0.766 5.336 4.570 0.001 0.000 0.332 42 c C 0.596 174.495 174.090 -0.318 0.000 1.340 42 c CA -0.533 55.556 56.329 -0.399 0.000 1.265 42 c CB 1.196 43.386 42.510 -0.534 0.000 1.563 42 c HN 0.690 nan 8.230 nan 0.000 0.471 43 G N -0.081 108.632 108.800 -0.144 0.000 2.705 43 G HA2 0.858 4.819 3.960 0.001 0.000 0.299 43 G HA3 0.858 4.819 3.960 0.001 0.000 0.299 43 G C -0.333 174.540 174.900 -0.045 0.000 1.315 43 G CA 0.121 45.194 45.100 -0.044 0.000 1.045 43 G HN 1.451 nan 8.290 nan 0.000 0.517 44 G N -2.262 106.559 108.800 0.035 0.000 2.559 44 G HA2 0.564 4.524 3.960 0.001 0.000 0.291 44 G HA3 0.564 4.524 3.960 0.001 0.000 0.291 44 G C -1.338 173.636 174.900 0.124 0.000 1.424 44 G CA -0.363 44.775 45.100 0.063 0.000 0.786 44 G HN 0.746 nan 8.290 nan 0.000 0.485 45 T N 0.662 115.304 114.554 0.147 0.000 2.861 45 T HA 0.529 4.880 4.350 0.001 0.000 0.287 45 T C 0.008 174.818 174.700 0.183 0.000 1.003 45 T CA -0.302 61.910 62.100 0.187 0.000 0.977 45 T CB 1.607 70.581 68.868 0.176 0.000 0.996 45 T HN 0.460 nan 8.240 nan 0.000 0.448 46 I N 3.415 124.108 120.570 0.205 0.000 2.452 46 I HA 0.146 4.317 4.170 0.001 0.000 0.287 46 I C 1.014 177.240 176.117 0.182 0.000 1.079 46 I CA -0.116 61.299 61.300 0.191 0.000 1.387 46 I CB 0.641 38.753 38.000 0.188 0.000 1.404 46 I HN 0.576 nan 8.210 nan 0.000 0.522 47 L N 4.876 126.219 121.223 0.200 0.000 2.316 47 L HA 0.141 4.481 4.340 0.001 0.000 0.207 47 L C 0.869 177.866 176.870 0.211 0.000 1.070 47 L CA 0.420 55.370 54.840 0.184 0.000 0.820 47 L CB 0.009 42.186 42.059 0.198 0.000 0.992 47 L HN 0.807 nan 8.230 nan 0.000 0.466 48 S N -2.140 113.739 115.700 0.299 0.000 2.724 48 S HA 0.087 4.558 4.470 0.001 0.000 0.278 48 S C 0.380 175.210 174.600 0.382 0.000 1.190 48 S CA -0.386 58.040 58.200 0.377 0.000 0.860 48 S CB 1.130 64.551 63.200 0.369 0.000 1.206 48 S HN 0.253 nan 8.310 nan 0.000 0.507 49 E N -0.022 120.319 120.200 0.236 0.000 2.268 49 E HA -0.047 4.304 4.350 0.001 0.000 0.195 49 E C 0.475 176.830 176.600 -0.409 0.000 0.995 49 E CA 1.134 57.387 56.400 -0.244 0.000 0.836 49 E CB -0.397 28.989 29.700 -0.523 0.000 0.763 49 E HN 0.556 nan 8.360 nan 0.000 0.491 50 F N -0.632 119.269 119.950 -0.082 0.000 2.724 50 F HA 0.291 4.818 4.527 0.001 0.000 0.306 50 F C -0.086 175.415 175.800 -0.499 0.000 1.100 50 F CA -0.278 57.531 58.000 -0.319 0.000 1.255 50 F CB 0.653 39.381 39.000 -0.454 0.000 1.072 50 F HN -0.140 nan 8.300 nan 0.000 0.589 51 Y N 0.696 121.111 120.300 0.191 0.000 2.393 51 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 51 Y C -0.150 175.822 175.900 0.120 0.000 0.988 51 Y CA -1.463 56.723 58.100 0.143 0.000 1.078 51 Y CB 1.404 39.942 38.460 0.130 0.000 1.203 51 Y HN -0.340 nan 8.280 nan 0.000 0.453 52 I N 4.480 125.223 120.570 0.288 0.000 2.436 52 I HA 0.257 4.428 4.170 0.001 0.000 0.289 52 I C -0.964 175.282 176.117 0.214 0.000 1.010 52 I CA -0.878 60.547 61.300 0.209 0.000 1.098 52 I CB 1.681 39.774 38.000 0.156 0.000 1.266 52 I HN 0.445 nan 8.210 nan 0.000 0.434 53 L N 6.207 127.543 121.223 0.189 0.000 2.289 53 L HA 0.673 5.014 4.340 0.001 0.000 0.285 53 L C 0.031 176.983 176.870 0.137 0.000 1.049 53 L CA 0.789 55.739 54.840 0.184 0.000 0.804 53 L CB 1.441 43.612 42.059 0.188 0.000 1.195 53 L HN 0.778 nan 8.230 nan 0.000 0.428 54 T N 3.074 117.695 114.554 0.111 0.000 2.681 54 T HA 0.813 5.163 4.350 0.001 0.000 0.296 54 T C -1.325 173.366 174.700 -0.016 0.000 1.157 54 T CA -0.100 62.019 62.100 0.032 0.000 1.025 54 T CB 1.260 70.116 68.868 -0.021 0.000 1.441 54 T HN 0.829 nan 8.240 nan 0.000 0.504 55 A N 0.555 123.310 122.820 -0.109 0.000 2.309 55 A HA 0.725 5.046 4.320 0.001 0.000 0.298 55 A C 1.378 178.789 177.584 -0.289 0.000 1.165 55 A CA 0.196 52.127 52.037 -0.177 0.000 0.821 55 A CB 0.448 19.339 19.000 -0.182 0.000 1.102 55 A HN 1.131 nan 8.150 nan 0.000 0.500 56 A N 1.222 123.814 122.820 -0.380 0.000 2.019 56 A HA -0.159 4.161 4.320 0.001 0.000 0.219 56 A C 1.805 179.035 177.584 -0.590 0.000 1.164 56 A CA 1.800 53.519 52.037 -0.531 0.000 0.644 56 A CB -0.961 17.554 19.000 -0.808 0.000 0.805 56 A HN 1.096 nan 8.150 nan 0.000 0.449 57 H N -1.802 116.820 119.070 -0.747 0.000 2.491 57 H HA -0.088 4.469 4.556 0.000 0.000 0.290 57 H C 1.852 177.196 175.328 0.027 0.000 1.050 57 H CA 1.483 57.279 56.048 -0.420 0.000 1.309 57 H CB -0.673 28.689 29.762 -0.667 0.000 1.392 57 H HN 0.409 nan 8.280 nan 0.000 0.554 58 c N 1.265 119.571 118.600 -0.490 0.000 2.435 58 c HA 0.016 4.587 4.570 0.001 0.000 0.279 58 c C 3.042 177.106 174.090 -0.044 0.000 1.321 58 c CA 0.217 56.384 56.329 -0.270 0.000 1.752 58 c CB -0.956 41.337 42.510 -0.362 0.000 1.959 58 c HN 0.526 nan 8.230 nan 0.000 0.500 59 L N -0.802 120.366 121.223 -0.092 0.000 2.349 59 L HA -0.151 4.190 4.340 0.001 0.000 0.220 59 L C 0.750 177.514 176.870 -0.176 0.000 1.130 59 L CA 1.262 56.024 54.840 -0.129 0.000 0.791 59 L CB -0.617 41.321 42.059 -0.201 0.000 0.918 59 L HN 0.465 nan 8.230 nan 0.000 0.444 60 Y N 0.715 121.005 120.300 -0.017 0.000 2.994 60 Y HA 0.382 4.932 4.550 0.001 0.000 0.393 60 Y C 1.272 177.147 175.900 -0.041 0.000 1.118 60 Y CA -0.893 57.218 58.100 0.017 0.000 1.906 60 Y CB -0.801 37.707 38.460 0.081 0.000 1.925 60 Y HN 0.035 nan 8.280 nan 0.000 0.446 61 A N 1.380 123.928 122.820 -0.455 0.000 2.602 61 A HA -0.201 4.119 4.320 0.001 0.000 0.257 61 A C 1.723 179.286 177.584 -0.036 0.000 0.973 61 A CA 0.614 52.423 52.037 -0.380 0.000 0.862 61 A CB 0.132 18.677 19.000 -0.759 0.000 0.855 61 A HN 0.890 nan 8.150 nan 0.000 0.492 62 K N 2.389 122.778 120.400 -0.019 0.000 2.211 62 K HA -0.049 4.271 4.320 0.001 0.000 0.203 62 K C 0.692 177.323 176.600 0.051 0.000 1.050 62 K CA 1.430 57.729 56.287 0.019 0.000 0.945 62 K CB 0.177 32.677 32.500 -0.001 0.000 0.732 62 K HN 0.633 nan 8.250 nan 0.000 0.451 63 R N 0.061 120.606 120.500 0.075 0.000 2.564 63 R HA 0.367 4.708 4.340 0.001 0.000 0.284 63 R C -1.582 174.824 176.300 0.178 0.000 1.031 63 R CA -0.807 55.318 56.100 0.040 0.000 0.904 63 R CB 1.572 31.869 30.300 -0.005 0.000 1.199 63 R HN 0.237 nan 8.270 nan 0.000 0.443 64 F N -0.527 119.472 119.950 0.082 0.000 2.686 64 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 64 F C -1.315 174.552 175.800 0.110 0.000 1.128 64 F CA -1.101 56.998 58.000 0.166 0.000 0.946 64 F CB 1.465 40.700 39.000 0.391 0.000 1.336 64 F HN 0.185 nan 8.300 nan 0.000 0.457 65 K N 0.621 121.192 120.400 0.285 0.000 2.349 65 K HA 0.841 5.162 4.320 0.001 0.000 0.243 65 K C -1.838 174.908 176.600 0.243 0.000 1.058 65 K CA -1.337 55.038 56.287 0.147 0.000 0.871 65 K CB 2.734 35.278 32.500 0.074 0.000 1.337 65 K HN 0.501 nan 8.250 nan 0.000 0.469 66 V N 1.641 121.652 119.914 0.162 0.000 2.444 66 V HA 0.393 4.514 4.120 0.001 0.000 0.294 66 V C -0.554 175.608 176.094 0.114 0.000 1.022 66 V CA -0.804 61.580 62.300 0.139 0.000 0.850 66 V CB 1.388 33.297 31.823 0.143 0.000 0.992 66 V HN 0.586 nan 8.190 nan 0.000 0.426 67 R N 3.732 124.269 120.500 0.062 0.000 2.407 67 R HA 0.822 5.163 4.340 0.001 0.000 0.303 67 R C -0.921 175.415 176.300 0.060 0.000 0.981 67 R CA -0.354 55.777 56.100 0.051 0.000 0.905 67 R CB 1.899 32.190 30.300 -0.015 0.000 1.099 67 R HN 0.672 nan 8.270 nan 0.000 0.459 68 V N 0.566 120.533 119.914 0.087 0.000 3.001 68 V HA 0.787 4.907 4.120 0.001 0.000 0.314 68 V C 0.518 176.652 176.094 0.067 0.000 1.099 68 V CA 0.117 62.464 62.300 0.080 0.000 0.989 68 V CB 1.551 33.423 31.823 0.082 0.000 1.040 68 V HN 0.968 nan 8.190 nan 0.000 0.434 69 G N 1.312 110.144 108.800 0.055 0.000 2.159 69 G HA2 -0.208 3.752 3.960 0.001 0.000 0.256 69 G HA3 -0.208 3.752 3.960 0.001 0.000 0.256 69 G C -0.138 174.789 174.900 0.045 0.000 0.977 69 G CA 0.496 45.618 45.100 0.036 0.000 0.652 69 G HN 1.154 nan 8.290 nan 0.000 0.531 70 D N -0.724 119.725 120.400 0.081 0.000 2.210 70 D HA 0.676 5.316 4.640 0.001 0.000 0.249 70 D C 1.425 177.894 176.300 0.281 0.000 1.062 70 D CA -0.624 53.451 54.000 0.124 0.000 0.891 70 D CB 0.636 41.458 40.800 0.037 0.000 1.186 70 D HN 0.224 nan 8.370 nan 0.000 0.432 71 R N 1.707 122.353 120.500 0.244 0.000 2.576 71 R HA 0.188 4.528 4.340 0.001 0.000 0.237 71 R C -0.009 176.453 176.300 0.269 0.000 0.917 71 R CA -0.177 56.046 56.100 0.205 0.000 1.002 71 R CB 0.567 30.888 30.300 0.035 0.000 1.428 71 R HN 0.397 nan 8.270 nan 0.000 0.603 72 N N 0.859 119.697 118.700 0.230 0.000 2.549 72 N HA 0.026 4.766 4.740 0.001 0.000 0.281 72 N C 0.581 176.154 175.510 0.105 0.000 1.084 72 N CA 0.004 53.161 53.050 0.179 0.000 0.862 72 N CB 1.421 39.961 38.487 0.088 0.000 1.333 72 N HN -0.074 nan 8.380 nan 0.000 0.523 73 T N 0.353 114.954 114.554 0.078 0.000 2.720 73 T HA -0.249 4.102 4.350 0.001 0.000 0.268 73 T C 1.090 175.779 174.700 -0.019 0.000 1.037 73 T CA 1.284 63.351 62.100 -0.054 0.000 1.144 73 T CB -0.300 68.492 68.868 -0.127 0.000 0.864 73 T HN 0.738 nan 8.240 nan 0.000 0.444 74 E N 0.801 121.009 120.200 0.013 0.000 2.365 74 E HA 0.284 4.634 4.350 0.001 0.000 0.188 74 E C 0.608 177.215 176.600 0.012 0.000 1.102 74 E CA -0.305 56.101 56.400 0.010 0.000 0.927 74 E CB 0.040 29.751 29.700 0.019 0.000 1.073 74 E HN 0.495 nan 8.360 nan 0.000 0.467 75 Q N 0.480 120.288 119.800 0.012 0.000 2.605 75 Q HA 0.235 4.575 4.340 0.001 0.000 0.296 75 Q C -1.475 174.529 176.000 0.007 0.000 1.056 75 Q CA -0.738 55.072 55.803 0.012 0.000 0.778 75 Q CB 1.794 30.544 28.738 0.020 0.000 1.497 75 Q HN 0.010 nan 8.270 nan 0.000 0.443 76 E N 1.613 121.816 120.200 0.005 0.000 2.795 76 E HA 0.105 4.456 4.350 0.001 0.000 0.226 76 E C -0.854 175.748 176.600 0.003 0.000 1.088 76 E CA -0.115 56.286 56.400 0.002 0.000 0.812 76 E CB 1.253 30.951 29.700 -0.003 0.000 1.328 76 E HN 0.768 nan 8.360 nan 0.000 0.410 77 E N 1.027 121.231 120.200 0.007 0.000 2.526 77 E HA -0.048 4.302 4.350 0.001 0.000 0.198 77 E C 1.164 177.765 176.600 0.002 0.000 1.091 77 E CA 0.624 57.027 56.400 0.005 0.000 0.880 77 E CB -0.158 29.547 29.700 0.008 0.000 0.873 77 E HN 0.791 nan 8.360 nan 0.000 0.527 78 G N -0.051 108.749 108.800 0.000 0.000 2.382 78 G HA2 -0.388 3.572 3.960 0.001 0.000 0.259 78 G HA3 -0.388 3.572 3.960 0.001 0.000 0.259 78 G C 0.971 175.871 174.900 0.000 0.000 1.009 78 G CA 0.441 45.540 45.100 -0.002 0.000 0.625 78 G HN 0.516 nan 8.290 nan 0.000 0.541 79 G N 0.200 109.002 108.800 0.004 0.000 2.920 79 G HA2 0.420 4.380 3.960 0.001 0.000 0.208 79 G HA3 0.420 4.380 3.960 0.001 0.000 0.208 79 G C 0.508 175.419 174.900 0.018 0.000 1.159 79 G CA 0.819 45.925 45.100 0.009 0.000 0.784 79 G HN 0.585 nan 8.290 nan 0.000 0.535 80 E N 0.077 120.286 120.200 0.015 0.000 2.390 80 E HA 0.572 4.922 4.350 0.001 0.000 0.261 80 E C 0.091 176.703 176.600 0.020 0.000 1.076 80 E CA 0.341 56.753 56.400 0.020 0.000 0.905 80 E CB 1.276 30.980 29.700 0.007 0.000 0.984 80 E HN 0.214 nan 8.360 nan 0.000 0.427 81 A N 1.477 124.322 122.820 0.042 0.000 2.488 81 A HA 0.501 4.821 4.320 0.001 0.000 0.295 81 A C -1.303 176.320 177.584 0.064 0.000 1.045 81 A CA -0.733 51.324 52.037 0.033 0.000 0.703 81 A CB 1.228 20.279 19.000 0.086 0.000 1.271 81 A HN 0.328 nan 8.150 nan 0.000 0.400 82 V N 4.021 123.910 119.914 -0.042 0.000 2.439 82 V HA 0.454 4.575 4.120 0.001 0.000 0.282 82 V C -0.356 175.647 176.094 -0.152 0.000 1.039 82 V CA -0.272 62.014 62.300 -0.024 0.000 0.913 82 V CB 1.245 33.045 31.823 -0.039 0.000 0.983 82 V HN 0.877 nan 8.190 nan 0.000 0.460 83 H N 3.245 122.307 119.070 -0.013 0.000 2.589 83 H HA 0.428 4.985 4.556 0.001 0.000 0.351 83 H C -0.637 174.680 175.328 -0.017 0.000 1.074 83 H CA -0.619 55.416 56.048 -0.021 0.000 1.203 83 H CB 2.237 31.984 29.762 -0.026 0.000 1.558 83 H HN 0.664 nan 8.280 nan 0.000 0.522 84 E N 1.852 122.082 120.200 0.049 0.000 2.343 84 E HA 0.220 4.571 4.350 0.001 0.000 0.269 84 E C -0.253 176.348 176.600 0.001 0.000 1.047 84 E CA -0.741 55.657 56.400 -0.002 0.000 0.874 84 E CB 1.935 31.616 29.700 -0.033 0.000 1.033 84 E HN 0.184 nan 8.360 nan 0.000 0.409 85 V N 2.790 122.661 119.914 -0.072 0.000 2.488 85 V HA -0.017 4.104 4.120 0.001 0.000 0.277 85 V C 1.245 177.299 176.094 -0.067 0.000 1.046 85 V CA 0.262 62.520 62.300 -0.070 0.000 0.986 85 V CB 1.136 32.866 31.823 -0.156 0.000 0.989 85 V HN 0.822 nan 8.190 nan 0.000 0.475 86 E N 3.673 123.853 120.200 -0.033 0.000 2.099 86 E HA 0.068 4.418 4.350 0.001 0.000 0.191 86 E C -0.080 176.497 176.600 -0.039 0.000 0.962 86 E CA 0.647 57.024 56.400 -0.038 0.000 0.826 86 E CB 0.735 30.415 29.700 -0.033 0.000 0.788 86 E HN 0.539 nan 8.360 nan 0.000 0.461 87 V N 1.779 121.679 119.914 -0.024 0.000 2.588 87 V HA 0.309 4.429 4.120 0.001 0.000 0.304 87 V C -0.580 175.535 176.094 0.035 0.000 1.042 87 V CA -0.887 61.413 62.300 -0.001 0.000 0.877 87 V CB 1.898 33.725 31.823 0.006 0.000 0.996 87 V HN -0.042 nan 8.190 nan 0.000 0.425 88 V N 5.905 125.843 119.914 0.040 0.000 2.347 88 V HA 0.510 4.630 4.120 0.001 0.000 0.280 88 V C -0.309 175.841 176.094 0.092 0.000 1.021 88 V CA -0.256 62.094 62.300 0.084 0.000 0.847 88 V CB 1.385 33.256 31.823 0.079 0.000 0.990 88 V HN 0.730 nan 8.190 nan 0.000 0.444 89 I N 5.275 125.920 120.570 0.126 0.000 2.428 89 I HA 0.415 4.586 4.170 0.001 0.000 0.279 89 I C 0.083 176.370 176.117 0.283 0.000 1.040 89 I CA -0.208 61.172 61.300 0.134 0.000 1.171 89 I CB 0.882 38.892 38.000 0.016 0.000 1.312 89 I HN 0.513 nan 8.210 nan 0.000 0.470 90 K N 5.053 125.611 120.400 0.263 0.000 2.130 90 K HA 0.273 4.593 4.320 0.001 0.000 0.268 90 K C -0.012 176.818 176.600 0.383 0.000 0.983 90 K CA -0.638 55.820 56.287 0.285 0.000 0.893 90 K CB 0.921 33.510 32.500 0.148 0.000 1.066 90 K HN 0.476 nan 8.250 nan 0.000 0.450 91 H N 4.193 123.378 119.070 0.192 0.000 3.070 91 H HA -0.078 4.478 4.556 -0.000 0.000 0.313 91 H C 0.843 176.237 175.328 0.110 0.000 0.997 91 H CA 0.782 56.840 56.048 0.017 0.000 1.438 91 H CB 0.841 30.313 29.762 -0.484 0.000 1.455 91 H HN 0.797 nan 8.280 nan 0.000 0.575 92 N N 5.093 123.804 118.700 0.019 0.000 2.205 92 N HA -0.203 4.537 4.740 0.001 0.000 0.186 92 N C 0.889 176.459 175.510 0.100 0.000 1.015 92 N CA 1.270 54.365 53.050 0.075 0.000 0.862 92 N CB -0.209 38.279 38.487 0.002 0.000 0.986 92 N HN 0.548 nan 8.380 nan 0.000 0.429 93 R N -0.779 119.809 120.500 0.147 0.000 2.391 93 R HA 0.162 4.502 4.340 0.001 0.000 0.249 93 R C -0.268 175.954 176.300 -0.130 0.000 0.957 93 R CA -0.542 55.418 56.100 -0.234 0.000 1.093 93 R CB -0.375 29.354 30.300 -0.952 0.000 1.156 93 R HN 0.187 nan 8.270 nan 0.000 0.526 94 F N 1.289 121.269 119.950 0.051 0.000 2.529 94 F HA 0.107 4.637 4.527 0.005 0.000 0.365 94 F C 0.221 176.072 175.800 0.084 0.000 1.102 94 F CA 0.138 58.203 58.000 0.109 0.000 1.271 94 F CB 1.041 40.104 39.000 0.106 0.000 1.120 94 F HN -0.239 nan 8.300 nan 0.000 0.579 95 T N 5.370 119.281 114.554 -1.072 0.000 2.881 95 T HA 0.230 4.580 4.350 0.001 0.000 0.291 95 T C 0.527 174.567 174.700 -1.100 0.000 0.990 95 T CA -0.793 60.773 62.100 -0.889 0.000 0.976 95 T CB 1.253 69.936 68.868 -0.307 0.000 0.970 95 T HN 0.806 nan 8.240 nan 0.000 0.438 96 K N 2.924 122.793 120.400 -0.884 0.000 2.360 96 K HA 0.027 4.347 4.320 0.001 0.000 0.201 96 K C 1.878 178.402 176.600 -0.126 0.000 1.046 96 K CA 1.209 57.285 56.287 -0.352 0.000 0.945 96 K CB 0.060 32.425 32.500 -0.223 0.000 0.750 96 K HN 0.602 nan 8.250 nan 0.000 0.464 97 E N -0.620 119.465 120.200 -0.192 0.000 2.015 97 E HA -0.111 4.240 4.350 0.001 0.000 0.191 97 E C 1.612 178.126 176.600 -0.145 0.000 0.991 97 E CA 2.015 58.335 56.400 -0.134 0.000 0.802 97 E CB -0.048 29.586 29.700 -0.110 0.000 0.759 97 E HN 0.555 nan 8.360 nan 0.000 0.447 98 T N -3.340 111.137 114.554 -0.128 0.000 3.014 98 T HA 0.015 4.366 4.350 0.001 0.000 0.250 98 T C 0.363 174.998 174.700 -0.110 0.000 1.060 98 T CA -0.063 61.959 62.100 -0.131 0.000 1.040 98 T CB 0.063 68.906 68.868 -0.042 0.000 0.971 98 T HN 0.084 nan 8.240 nan 0.000 0.497 99 Y N 0.949 121.078 120.300 -0.285 0.000 4.569 99 Y HA -0.130 4.419 4.550 -0.002 0.000 0.237 99 Y C 0.238 176.187 175.900 0.082 0.000 1.090 99 Y CA -0.205 57.831 58.100 -0.107 0.000 2.052 99 Y CB -2.320 35.948 38.460 -0.320 0.000 1.621 99 Y HN 0.393 nan 8.280 nan 0.000 0.682 100 D N -0.286 120.189 120.400 0.125 0.000 2.372 100 D HA 0.328 4.968 4.640 0.001 0.000 0.243 100 D C 0.591 177.041 176.300 0.251 0.000 1.121 100 D CA 0.476 54.543 54.000 0.112 0.000 0.898 100 D CB 0.092 40.946 40.800 0.091 0.000 1.202 100 D HN 0.067 nan 8.370 nan 0.000 0.428 101 F N 0.164 120.167 119.950 0.087 0.000 3.074 101 F HA -0.237 4.290 4.527 -0.000 0.000 0.287 101 F C 0.470 176.223 175.800 -0.078 0.000 0.932 101 F CA 0.265 58.176 58.000 -0.149 0.000 0.995 101 F CB -1.388 37.428 39.000 -0.306 0.000 0.966 101 F HN 0.323 nan 8.300 nan 0.000 0.721 102 D N 2.219 122.685 120.400 0.109 0.000 2.545 102 D HA 0.425 5.065 4.640 0.001 0.000 0.227 102 D C 0.014 176.196 176.300 -0.196 0.000 1.150 102 D CA 0.482 54.498 54.000 0.028 0.000 1.046 102 D CB 0.021 40.886 40.800 0.108 0.000 1.098 102 D HN 0.455 nan 8.370 nan 0.000 0.502 103 I N 0.802 121.179 120.570 -0.321 0.000 2.775 103 I HA 0.645 4.815 4.170 0.001 0.000 0.295 103 I C -1.908 174.118 176.117 -0.152 0.000 1.287 103 I CA -0.639 60.468 61.300 -0.321 0.000 1.029 103 I CB 1.762 39.361 38.000 -0.668 0.000 1.282 103 I HN 0.240 nan 8.210 nan 0.000 0.426 104 A N 6.005 128.866 122.820 0.068 0.000 2.574 104 A HA 0.783 5.103 4.320 0.001 0.000 0.297 104 A C -2.040 175.736 177.584 0.320 0.000 1.062 104 A CA -0.465 51.730 52.037 0.264 0.000 0.686 104 A CB 2.005 21.069 19.000 0.106 0.000 1.285 104 A HN 0.407 nan 8.150 nan 0.000 0.403 105 V N 2.268 122.389 119.914 0.344 0.000 2.604 105 V HA 0.538 4.658 4.120 0.001 0.000 0.305 105 V C -0.660 175.572 176.094 0.230 0.000 1.043 105 V CA -0.389 62.057 62.300 0.243 0.000 0.888 105 V CB 1.576 33.456 31.823 0.096 0.000 0.995 105 V HN 0.736 nan 8.190 nan 0.000 0.429 106 L N 4.778 126.154 121.223 0.255 0.000 2.313 106 L HA 0.663 5.004 4.340 0.001 0.000 0.283 106 L C -0.124 176.855 176.870 0.181 0.000 1.013 106 L CA -0.652 54.314 54.840 0.210 0.000 0.816 106 L CB 1.724 43.904 42.059 0.201 0.000 1.236 106 L HN 0.584 nan 8.230 nan 0.000 0.419 107 R N 3.390 123.934 120.500 0.073 0.000 2.265 107 R HA 0.627 4.968 4.340 0.001 0.000 0.319 107 R C -1.051 175.199 176.300 -0.083 0.000 1.006 107 R CA -0.333 55.653 56.100 -0.191 0.000 0.880 107 R CB 0.794 30.985 30.300 -0.182 0.000 1.077 107 R HN 0.579 nan 8.270 nan 0.000 0.454 108 L N 4.497 125.695 121.223 -0.042 0.000 2.399 108 L HA 0.324 4.664 4.340 0.001 0.000 0.266 108 L C 1.260 178.234 176.870 0.173 0.000 1.114 108 L CA -0.595 54.288 54.840 0.073 0.000 0.804 108 L CB 1.204 43.283 42.059 0.035 0.000 1.146 108 L HN 0.750 nan 8.230 nan 0.000 0.451 109 K N -0.112 120.367 120.400 0.132 0.000 2.057 109 K HA -0.046 4.275 4.320 0.001 0.000 0.206 109 K C 0.524 177.261 176.600 0.227 0.000 1.050 109 K CA 1.189 57.551 56.287 0.125 0.000 0.935 109 K CB 0.110 32.643 32.500 0.055 0.000 0.715 109 K HN 0.821 nan 8.250 nan 0.000 0.439 110 T N -0.358 114.322 114.554 0.210 0.000 2.887 110 T HA 0.393 4.743 4.350 0.001 0.000 0.288 110 T C -2.880 171.770 174.700 -0.083 0.000 1.021 110 T CA -2.509 59.672 62.100 0.134 0.000 1.000 110 T CB 2.217 71.113 68.868 0.047 0.000 1.034 110 T HN -0.193 nan 8.240 nan 0.000 0.467 111 P HA 0.320 nan 4.420 nan 0.000 0.272 111 P C -0.339 176.692 177.300 -0.448 0.000 1.223 111 P CA -0.534 62.001 63.100 -0.943 0.000 0.784 111 P CB 0.764 31.892 31.700 -0.953 0.000 0.923 112 I N 1.525 121.721 120.570 -0.623 0.000 2.474 112 I HA 0.095 4.266 4.170 0.001 0.000 0.287 112 I C 0.825 176.607 176.117 -0.559 0.000 1.048 112 I CA 0.203 61.194 61.300 -0.515 0.000 1.383 112 I CB 0.577 38.298 38.000 -0.464 0.000 1.412 112 I HN 0.194 nan 8.210 nan 0.000 0.531 113 T N 6.828 121.214 114.554 -0.280 0.000 2.733 113 T HA 0.372 4.722 4.350 0.001 0.000 0.294 113 T C -0.208 174.417 174.700 -0.125 0.000 0.956 113 T CA -0.344 61.597 62.100 -0.265 0.000 0.987 113 T CB 0.028 68.834 68.868 -0.104 0.000 0.920 113 T HN 0.062 nan 8.240 nan 0.000 0.470 114 F N 4.476 124.410 119.950 -0.027 0.000 2.429 114 F HA 0.581 5.109 4.527 0.000 0.000 0.348 114 F C 1.254 177.045 175.800 -0.016 0.000 1.109 114 F CA -0.951 57.038 58.000 -0.019 0.000 1.232 114 F CB 0.427 39.421 39.000 -0.010 0.000 1.157 114 F HN 0.592 nan 8.300 nan 0.000 0.564 115 R N 1.241 121.854 120.500 0.188 0.000 2.944 115 R HA 0.503 4.844 4.340 0.001 0.000 0.270 115 R C -1.399 174.921 176.300 0.033 0.000 0.989 115 R CA -1.208 54.941 56.100 0.083 0.000 0.853 115 R CB 0.797 31.131 30.300 0.056 0.000 1.430 115 R HN 0.430 nan 8.270 nan 0.000 0.450 116 M N 2.457 122.060 119.600 0.004 0.000 2.260 116 M HA 0.117 4.598 4.480 0.001 0.000 0.348 116 M C -0.206 176.067 176.300 -0.044 0.000 1.342 116 M CA 1.227 56.507 55.300 -0.032 0.000 1.040 116 M CB -0.174 32.408 32.600 -0.030 0.000 1.810 116 M HN 0.746 nan 8.290 nan 0.000 0.453 117 N N 1.571 120.213 118.700 -0.097 0.000 2.948 117 N HA -0.141 4.600 4.740 0.001 0.000 0.239 117 N C -1.340 174.117 175.510 -0.089 0.000 0.954 117 N CA 1.019 53.997 53.050 -0.120 0.000 0.941 117 N CB -1.310 37.131 38.487 -0.075 0.000 1.101 117 N HN 0.465 nan 8.380 nan 0.000 0.579 118 V N -0.116 119.772 119.914 -0.043 0.000 2.501 118 V HA 0.832 4.952 4.120 0.001 0.000 0.277 118 V C -0.184 175.932 176.094 0.037 0.000 1.004 118 V CA -0.294 62.032 62.300 0.043 0.000 0.862 118 V CB 1.605 33.508 31.823 0.134 0.000 1.035 118 V HN 0.379 nan 8.190 nan 0.000 0.448 119 A N 6.401 129.150 122.820 -0.120 0.000 2.589 119 A HA 1.002 5.322 4.320 0.001 0.000 0.296 119 A C -3.264 174.170 177.584 -0.250 0.000 1.062 119 A CA -1.413 50.386 52.037 -0.397 0.000 0.686 119 A CB 2.555 21.415 19.000 -0.234 0.000 1.282 119 A HN 0.441 nan 8.150 nan 0.000 0.404 120 P HA 0.492 nan 4.420 nan 0.000 0.277 120 P C -0.204 177.129 177.300 0.054 0.000 1.240 120 P CA 0.057 63.091 63.100 -0.110 0.000 0.798 120 P CB 1.565 33.150 31.700 -0.193 0.000 0.979 121 A N 2.166 125.015 122.820 0.049 0.000 2.293 121 A HA 0.434 4.754 4.320 0.001 0.000 0.302 121 A C 0.113 177.600 177.584 -0.161 0.000 1.119 121 A CA -0.454 51.448 52.037 -0.224 0.000 0.823 121 A CB 0.055 18.792 19.000 -0.438 0.000 1.097 121 A HN 0.632 nan 8.150 nan 0.000 0.491 122 C N 1.293 120.434 119.300 -0.266 0.000 2.536 122 C HA 0.470 4.930 4.460 0.001 0.000 0.396 122 C C 0.860 175.894 174.990 0.073 0.000 1.279 122 C CA -0.307 58.619 59.018 -0.153 0.000 2.148 122 C CB -0.845 26.636 27.740 -0.431 0.000 2.584 122 C HN 0.747 nan 8.230 nan 0.000 0.579 123 L N 1.454 122.764 121.223 0.144 0.000 2.472 123 L HA 0.448 4.789 4.340 0.001 0.000 0.256 123 L C 0.337 177.386 176.870 0.299 0.000 1.111 123 L CA -0.258 54.703 54.840 0.201 0.000 0.800 123 L CB 0.610 42.754 42.059 0.142 0.000 1.286 123 L HN 0.663 nan 8.230 nan 0.000 0.479 124 E N -0.229 120.047 120.200 0.127 0.000 2.187 124 E HA 0.209 4.559 4.350 0.001 0.000 0.268 124 E C 0.195 176.854 176.600 0.097 0.000 0.896 124 E CA -0.503 55.948 56.400 0.085 0.000 0.766 124 E CB 1.980 31.700 29.700 0.034 0.000 1.142 124 E HN 0.361 nan 8.360 nan 0.000 0.408 125 R N 2.833 123.365 120.500 0.053 0.000 2.122 125 R HA -0.249 4.092 4.340 0.001 0.000 0.236 125 R C 0.785 177.072 176.300 -0.022 0.000 1.129 125 R CA 2.506 58.612 56.100 0.011 0.000 0.925 125 R CB -0.131 30.171 30.300 0.004 0.000 0.850 125 R HN 0.612 nan 8.270 nan 0.000 0.431 126 D N -0.657 119.740 120.400 -0.004 0.000 2.116 126 D HA -0.221 4.419 4.640 0.001 0.000 0.193 126 D C 1.451 177.726 176.300 -0.041 0.000 0.998 126 D CA 1.468 55.452 54.000 -0.027 0.000 0.836 126 D CB -0.601 40.196 40.800 -0.006 0.000 0.951 126 D HN 0.455 nan 8.370 nan 0.000 0.449 127 W N 1.716 122.906 121.300 -0.183 0.000 2.381 127 W HA -0.082 4.578 4.660 0.001 0.000 0.301 127 W C 2.361 178.689 176.519 -0.318 0.000 1.205 127 W CA 2.217 59.410 57.345 -0.253 0.000 1.285 127 W CB -0.321 28.976 29.460 -0.272 0.000 1.133 127 W HN -0.028 nan 8.180 nan 0.000 0.521 128 A N 0.275 122.951 122.820 -0.241 0.000 1.877 128 A HA -0.242 4.079 4.320 0.001 0.000 0.216 128 A C 1.833 179.123 177.584 -0.490 0.000 1.186 128 A CA 2.041 53.810 52.037 -0.447 0.000 0.620 128 A CB -0.919 17.983 19.000 -0.163 0.000 0.822 128 A HN 0.466 nan 8.150 nan 0.000 0.443 129 E N 0.219 120.213 120.200 -0.344 0.000 2.072 129 E HA -0.099 4.252 4.350 0.001 0.000 0.191 129 E C 1.499 177.871 176.600 -0.380 0.000 0.985 129 E CA 1.204 57.402 56.400 -0.337 0.000 0.801 129 E CB -0.105 29.456 29.700 -0.231 0.000 0.750 129 E HN 0.705 nan 8.360 nan 0.000 0.452 130 S N 0.176 115.649 115.700 -0.378 0.000 2.767 130 S HA 0.125 4.596 4.470 0.001 0.000 0.253 130 S C 0.889 175.202 174.600 -0.479 0.000 1.082 130 S CA -0.145 57.840 58.200 -0.359 0.000 1.148 130 S CB -0.362 62.687 63.200 -0.251 0.000 0.808 130 S HN 0.247 nan 8.310 nan 0.000 0.466 131 M N -0.067 119.120 119.600 -0.689 0.000 2.785 131 M HA -0.255 4.225 4.480 0.001 0.000 0.151 131 M C 1.272 176.959 176.300 -1.021 0.000 0.687 131 M CA 1.728 56.374 55.300 -1.089 0.000 0.550 131 M CB -2.521 29.559 32.600 -0.866 0.000 2.023 131 M HN 0.790 nan 8.290 nan 0.000 0.337 132 T N -3.435 110.743 114.554 -0.626 0.000 3.040 132 T HA 0.171 4.522 4.350 0.001 0.000 0.250 132 T C 0.774 175.320 174.700 -0.256 0.000 1.058 132 T CA -0.239 61.616 62.100 -0.409 0.000 0.988 132 T CB 0.308 68.984 68.868 -0.320 0.000 0.993 132 T HN 0.337 nan 8.240 nan 0.000 0.519 133 Q N 1.482 121.150 119.800 -0.220 0.000 2.492 133 Q HA 0.289 4.629 4.340 0.001 0.000 0.238 133 Q C 0.994 177.053 176.000 0.098 0.000 1.045 133 Q CA 0.067 55.859 55.803 -0.018 0.000 0.934 133 Q CB 1.002 29.780 28.738 0.066 0.000 1.276 133 Q HN 0.332 nan 8.270 nan 0.000 0.521 134 K N -0.051 120.408 120.400 0.098 0.000 2.057 134 K HA -0.069 4.251 4.320 0.001 0.000 0.206 134 K C 1.041 177.738 176.600 0.161 0.000 1.050 134 K CA 1.476 57.828 56.287 0.109 0.000 0.935 134 K CB 0.165 32.699 32.500 0.056 0.000 0.715 134 K HN 0.820 nan 8.250 nan 0.000 0.439 135 T N -3.144 111.493 114.554 0.138 0.000 2.804 135 T HA 0.690 5.040 4.350 0.001 0.000 0.290 135 T C -0.062 174.617 174.700 -0.036 0.000 1.099 135 T CA -0.823 61.291 62.100 0.023 0.000 1.011 135 T CB 2.242 71.106 68.868 -0.006 0.000 1.291 135 T HN 0.124 nan 8.240 nan 0.000 0.523 136 G N -0.585 108.080 108.800 -0.225 0.000 2.766 136 G HA2 0.709 4.669 3.960 0.001 0.000 0.288 136 G HA3 0.709 4.669 3.960 0.001 0.000 0.288 136 G C -1.840 172.861 174.900 -0.331 0.000 1.408 136 G CA -1.019 43.863 45.100 -0.363 0.000 0.852 136 G HN 0.850 nan 8.290 nan 0.000 0.487 137 I N -0.025 120.314 120.570 -0.385 0.000 2.498 137 I HA 0.517 4.688 4.170 0.001 0.000 0.290 137 I C -0.512 175.488 176.117 -0.196 0.000 1.032 137 I CA -1.016 60.181 61.300 -0.172 0.000 1.073 137 I CB 2.245 40.260 38.000 0.026 0.000 1.251 137 I HN 0.332 nan 8.210 nan 0.000 0.426 138 V N 5.775 125.649 119.914 -0.067 0.000 2.715 138 V HA 0.864 4.984 4.120 0.001 0.000 0.310 138 V C -0.464 175.664 176.094 0.056 0.000 1.054 138 V CA 0.014 62.346 62.300 0.053 0.000 0.928 138 V CB 2.126 34.065 31.823 0.193 0.000 1.007 138 V HN 0.905 nan 8.190 nan 0.000 0.437 139 S N 3.643 119.388 115.700 0.075 0.000 2.607 139 S HA 1.041 5.511 4.470 0.001 0.000 0.273 139 S C -0.380 174.221 174.600 0.003 0.000 1.148 139 S CA -0.172 58.034 58.200 0.010 0.000 0.833 139 S CB 1.770 64.964 63.200 -0.010 0.000 1.130 139 S HN 2.058 nan 8.310 nan 0.000 0.470 140 G N -0.417 108.326 108.800 -0.095 0.000 2.320 140 G HA2 0.420 4.380 3.960 0.001 0.000 0.297 140 G HA3 0.420 4.380 3.960 0.001 0.000 0.297 140 G C -1.410 173.376 174.900 -0.190 0.000 1.344 140 G CA -0.870 44.190 45.100 -0.068 0.000 0.851 140 G HN 0.585 nan 8.290 nan 0.000 0.567 141 F N 1.747 121.693 119.950 -0.007 0.000 2.730 141 F HA 0.439 4.967 4.527 0.000 0.000 0.295 141 F C 1.665 177.466 175.800 0.002 0.000 1.143 141 F CA 0.260 58.256 58.000 -0.007 0.000 1.367 141 F CB 0.780 39.772 39.000 -0.013 0.000 0.970 141 F HN 0.662 nan 8.300 nan 0.000 0.514 142 G N 0.243 109.118 108.800 0.125 0.000 2.553 142 G HA2 0.281 4.242 3.960 0.001 0.000 0.278 142 G HA3 0.281 4.242 3.960 0.001 0.000 0.278 142 G C 0.098 175.039 174.900 0.068 0.000 1.349 142 G CA -0.781 44.375 45.100 0.094 0.000 1.037 142 G HN 0.144 nan 8.290 nan 0.000 0.508 143 R N -1.206 119.329 120.500 0.059 0.000 2.698 143 R HA 0.136 4.477 4.340 0.001 0.000 0.266 143 R C 1.333 177.631 176.300 -0.005 0.000 1.026 143 R CA 0.805 56.934 56.100 0.048 0.000 1.102 143 R CB 0.285 30.619 30.300 0.057 0.000 0.978 143 R HN 0.630 nan 8.270 nan 0.000 0.436 144 T N -1.847 112.687 114.554 -0.033 0.000 3.086 144 T HA 0.146 4.496 4.350 0.001 0.000 0.250 144 T C 0.038 174.412 174.700 -0.543 0.000 1.074 144 T CA 0.101 62.071 62.100 -0.217 0.000 0.988 144 T CB -0.021 68.736 68.868 -0.185 0.000 0.988 144 T HN 0.658 nan 8.240 nan 0.000 0.530 148 K N 0.891 121.341 120.400 0.083 0.000 2.356 148 K HA 0.209 4.530 4.320 0.001 0.000 0.195 148 K C 0.983 177.623 176.600 0.068 0.000 1.037 148 K CA 0.490 56.812 56.287 0.059 0.000 1.014 148 K CB 0.777 33.298 32.500 0.035 0.000 0.815 148 K HN 0.129 nan 8.250 nan 0.000 0.507 149 G N 1.636 110.500 108.800 0.107 0.000 2.527 149 G HA2 -0.033 3.927 3.960 0.001 0.000 0.279 149 G HA3 -0.033 3.927 3.960 0.001 0.000 0.279 149 G C -0.171 174.784 174.900 0.092 0.000 1.374 149 G CA -0.271 44.896 45.100 0.112 0.000 1.053 149 G HN 0.277 nan 8.290 nan 0.000 0.539 150 R N -1.504 119.051 120.500 0.092 0.000 2.875 150 R HA 0.560 4.901 4.340 0.001 0.000 0.251 150 R C -0.223 176.127 176.300 0.084 0.000 1.123 150 R CA -0.779 55.368 56.100 0.078 0.000 1.064 150 R CB 0.590 30.929 30.300 0.065 0.000 1.205 150 R HN 0.351 nan 8.270 nan 0.000 0.503 151 Q N 0.964 120.814 119.800 0.083 0.000 2.349 151 Q HA 0.029 4.369 4.340 0.001 0.000 0.287 151 Q C -0.699 175.364 176.000 0.105 0.000 1.044 151 Q CA 0.611 56.471 55.803 0.096 0.000 0.918 151 Q CB 0.864 29.658 28.738 0.094 0.000 1.242 151 Q HN 0.580 nan 8.270 nan 0.000 0.405 152 S N 1.327 117.105 115.700 0.130 0.000 2.545 152 S HA 0.197 4.667 4.470 0.001 0.000 0.275 152 S C 0.896 175.633 174.600 0.227 0.000 1.299 152 S CA 0.004 58.286 58.200 0.136 0.000 1.048 152 S CB 0.630 63.881 63.200 0.085 0.000 0.938 152 S HN 0.812 nan 8.310 nan 0.000 0.496 153 T N 2.674 117.334 114.554 0.177 0.000 3.014 153 T HA 0.229 4.580 4.350 0.001 0.000 0.263 153 T C 0.702 175.586 174.700 0.307 0.000 1.078 153 T CA 0.153 62.371 62.100 0.197 0.000 1.135 153 T CB 0.012 68.944 68.868 0.107 0.000 0.895 153 T HN 0.400 nan 8.240 nan 0.000 0.480 154 R N 0.919 121.535 120.500 0.194 0.000 2.598 154 R HA 0.584 4.924 4.340 0.001 0.000 0.279 154 R C -0.696 175.466 176.300 -0.230 0.000 0.984 154 R CA -1.308 54.834 56.100 0.071 0.000 0.999 154 R CB 1.184 31.484 30.300 0.000 0.000 1.114 154 R HN 0.263 nan 8.270 nan 0.000 0.493 155 L N 1.771 122.692 121.223 -0.504 0.000 2.290 155 L HA 0.319 4.660 4.340 0.001 0.000 0.284 155 L C -0.405 176.209 176.870 -0.427 0.000 1.078 155 L CA 0.514 54.811 54.840 -0.906 0.000 0.815 155 L CB 0.406 41.945 42.059 -0.866 0.000 1.162 155 L HN 0.416 nan 8.230 nan 0.000 0.435 156 K N 5.570 125.754 120.400 -0.360 0.000 2.340 156 K HA 0.781 5.101 4.320 0.001 0.000 0.244 156 K C -0.992 175.519 176.600 -0.148 0.000 0.973 156 K CA -0.798 55.371 56.287 -0.197 0.000 0.828 156 K CB 2.179 34.596 32.500 -0.138 0.000 1.226 156 K HN 0.743 nan 8.250 nan 0.000 0.437 157 M N 0.480 120.022 119.600 -0.096 0.000 2.593 157 M HA 0.690 5.171 4.480 0.001 0.000 0.290 157 M C -1.675 174.605 176.300 -0.033 0.000 1.244 157 M CA -1.198 54.069 55.300 -0.055 0.000 0.857 157 M CB 2.011 34.579 32.600 -0.053 0.000 1.738 157 M HN 0.441 nan 8.290 nan 0.000 0.461 158 L N 0.850 122.065 121.223 -0.014 0.000 2.543 158 L HA 0.499 4.840 4.340 0.001 0.000 0.265 158 L C -1.320 175.543 176.870 -0.011 0.000 0.945 158 L CA -0.066 54.769 54.840 -0.007 0.000 0.869 158 L CB 2.427 44.486 42.059 0.001 0.000 1.294 158 L HN 0.959 nan 8.230 nan 0.000 0.405 159 E N 3.669 123.864 120.200 -0.009 0.000 2.217 159 E HA 0.479 4.829 4.350 0.001 0.000 0.279 159 E C -1.008 175.577 176.600 -0.025 0.000 1.068 159 E CA -0.464 55.923 56.400 -0.020 0.000 0.882 159 E CB 0.792 30.492 29.700 -0.000 0.000 1.039 159 E HN 0.543 nan 8.360 nan 0.000 0.418 160 V N 2.902 122.779 119.914 -0.062 0.000 2.409 160 V HA 0.533 4.653 4.120 0.001 0.000 0.291 160 V C -2.542 173.496 176.094 -0.092 0.000 1.020 160 V CA -2.805 59.468 62.300 -0.045 0.000 0.848 160 V CB 1.129 32.938 31.823 -0.023 0.000 0.990 160 V HN 0.591 nan 8.190 nan 0.000 0.430 161 P HA 0.234 nan 4.420 nan 0.000 0.271 161 P C -0.898 176.370 177.300 -0.053 0.000 1.218 161 P CA 0.115 63.202 63.100 -0.022 0.000 0.780 161 P CB 0.180 31.897 31.700 0.028 0.000 0.901 162 Y N 0.908 121.216 120.300 0.013 0.000 2.511 162 Y HA 0.153 4.704 4.550 0.000 0.000 0.332 162 Y C 0.718 176.582 175.900 -0.059 0.000 1.177 162 Y CA 0.529 58.625 58.100 -0.007 0.000 1.422 162 Y CB 0.294 38.720 38.460 -0.058 0.000 1.271 162 Y HN 0.051 nan 8.280 nan 0.000 0.550 163 V N 3.989 123.937 119.914 0.057 0.000 2.435 163 V HA 0.082 4.203 4.120 0.001 0.000 0.290 163 V C -0.260 175.772 176.094 -0.103 0.000 1.030 163 V CA -1.313 60.898 62.300 -0.148 0.000 0.881 163 V CB 1.560 33.066 31.823 -0.527 0.000 0.983 163 V HN 0.726 nan 8.190 nan 0.000 0.445 164 D N 3.010 123.346 120.400 -0.106 0.000 2.583 164 D HA -0.081 4.559 4.640 0.001 0.000 0.232 164 D C 1.373 177.630 176.300 -0.072 0.000 1.128 164 D CA 0.555 54.512 54.000 -0.072 0.000 0.859 164 D CB 0.615 41.382 40.800 -0.055 0.000 1.169 164 D HN 0.533 nan 8.370 nan 0.000 0.481 165 R N 3.502 123.976 120.500 -0.044 0.000 2.103 165 R HA -0.240 4.101 4.340 0.001 0.000 0.242 165 R C 1.914 178.207 176.300 -0.012 0.000 1.142 165 R CA 1.952 58.039 56.100 -0.022 0.000 0.960 165 R CB -0.216 30.073 30.300 -0.020 0.000 0.858 165 R HN 0.704 nan 8.270 nan 0.000 0.439 166 N N -0.638 118.054 118.700 -0.013 0.000 2.106 166 N HA -0.138 4.602 4.740 0.001 0.000 0.188 166 N C 1.351 176.872 175.510 0.018 0.000 1.029 166 N CA 1.717 54.770 53.050 0.004 0.000 0.848 166 N CB 0.000 38.488 38.487 0.001 0.000 1.007 166 N HN 0.183 nan 8.380 nan 0.000 0.423 167 S N 0.614 116.318 115.700 0.006 0.000 2.370 167 S HA -0.183 4.287 4.470 0.001 0.000 0.226 167 S C 2.356 176.998 174.600 0.070 0.000 1.033 167 S CA 1.117 59.341 58.200 0.039 0.000 1.011 167 S CB -0.924 62.284 63.200 0.013 0.000 0.852 167 S HN 0.598 nan 8.310 nan 0.000 0.457 168 c N 2.531 121.116 118.600 -0.025 0.000 2.393 168 c HA -0.144 4.426 4.570 0.001 0.000 0.276 168 c C 2.528 176.678 174.090 0.100 0.000 1.215 168 c CA 1.299 57.630 56.329 0.004 0.000 1.743 168 c CB -1.195 41.282 42.510 -0.054 0.000 2.044 168 c HN 0.563 nan 8.230 nan 0.000 0.464 169 K N 0.260 120.703 120.400 0.071 0.000 2.057 169 K HA -0.102 4.219 4.320 0.001 0.000 0.207 169 K C 1.856 178.511 176.600 0.092 0.000 1.049 169 K CA 1.665 58.003 56.287 0.084 0.000 0.931 169 K CB -0.324 32.212 32.500 0.060 0.000 0.714 169 K HN 0.569 nan 8.250 nan 0.000 0.440 170 L N 0.942 122.215 121.223 0.084 0.000 2.131 170 L HA -0.164 4.177 4.340 0.001 0.000 0.210 170 L C 2.537 179.465 176.870 0.096 0.000 1.092 170 L CA 1.312 56.198 54.840 0.078 0.000 0.759 170 L CB -0.654 41.446 42.059 0.068 0.000 0.903 170 L HN 0.243 nan 8.230 nan 0.000 0.435 171 S N -2.048 113.737 115.700 0.142 0.000 2.461 171 S HA -0.040 4.431 4.470 0.001 0.000 0.228 171 S C 1.204 175.881 174.600 0.129 0.000 1.005 171 S CA 0.087 58.370 58.200 0.139 0.000 0.942 171 S CB -0.165 63.172 63.200 0.230 0.000 0.776 171 S HN 0.250 nan 8.310 nan 0.000 0.514 172 S N 0.934 116.729 115.700 0.159 0.000 2.513 172 S HA 0.426 4.896 4.470 0.001 0.000 0.276 172 S C 0.846 175.561 174.600 0.190 0.000 1.254 172 S CA -0.618 57.709 58.200 0.212 0.000 1.053 172 S CB 0.931 64.288 63.200 0.261 0.000 0.958 172 S HN 0.453 nan 8.310 nan 0.000 0.491 173 S N 3.901 119.747 115.700 0.244 0.000 2.496 173 S HA 0.225 4.696 4.470 0.001 0.000 0.224 173 S C -0.122 174.404 174.600 -0.123 0.000 0.996 173 S CA 0.279 58.505 58.200 0.043 0.000 0.927 173 S CB -0.112 63.088 63.200 -0.000 0.000 0.774 173 S HN 0.669 nan 8.310 nan 0.000 0.524 174 F N 0.510 120.527 119.950 0.113 0.000 2.556 174 F HA 0.503 5.028 4.527 -0.003 0.000 0.327 174 F C 0.194 176.075 175.800 0.134 0.000 1.059 174 F CA -1.408 56.624 58.000 0.052 0.000 0.953 174 F CB 0.890 39.822 39.000 -0.113 0.000 1.227 174 F HN -0.049 nan 8.300 nan 0.000 0.478 175 I N 3.699 124.411 120.570 0.237 0.000 2.710 175 I HA 0.066 4.237 4.170 0.001 0.000 0.286 175 I C -0.705 175.573 176.117 0.268 0.000 1.181 175 I CA -0.120 61.292 61.300 0.188 0.000 1.430 175 I CB 0.340 38.401 38.000 0.101 0.000 1.367 175 I HN 0.308 nan 8.210 nan 0.000 0.577 176 I N 7.798 128.497 120.570 0.215 0.000 2.307 176 I HA 0.121 4.292 4.170 0.001 0.000 0.287 176 I C 0.908 177.101 176.117 0.127 0.000 1.054 176 I CA -0.226 61.197 61.300 0.203 0.000 1.218 176 I CB 0.299 38.385 38.000 0.144 0.000 1.398 176 I HN 0.586 nan 8.210 nan 0.000 0.475 177 T N 2.862 117.488 114.554 0.120 0.000 2.732 177 T HA 0.118 4.469 4.350 0.001 0.000 0.287 177 T C 1.196 175.906 174.700 0.016 0.000 0.993 177 T CA -0.370 61.757 62.100 0.045 0.000 0.966 177 T CB 0.788 69.656 68.868 0.001 0.000 1.047 177 T HN 0.665 nan 8.240 nan 0.000 0.527 178 Q N 0.442 120.220 119.800 -0.037 0.000 2.436 178 Q HA -0.078 4.263 4.340 0.001 0.000 0.209 178 Q C 0.800 176.750 176.000 -0.083 0.000 0.965 178 Q CA 0.917 56.687 55.803 -0.055 0.000 0.910 178 Q CB -0.290 28.402 28.738 -0.078 0.000 0.980 178 Q HN 0.601 nan 8.270 nan 0.000 0.491 179 N N 0.294 118.927 118.700 -0.112 0.000 2.314 179 N HA 0.208 4.949 4.740 0.001 0.000 0.200 179 N C -0.205 175.371 175.510 0.111 0.000 1.135 179 N CA 0.421 53.425 53.050 -0.076 0.000 0.835 179 N CB 0.345 38.719 38.487 -0.188 0.000 0.989 179 N HN 0.381 nan 8.380 nan 0.000 0.478 180 M N -0.022 119.647 119.600 0.114 0.000 2.658 180 M HA 0.521 5.001 4.480 0.001 0.000 0.295 180 M C -1.121 175.303 176.300 0.207 0.000 1.248 180 M CA -1.103 54.281 55.300 0.139 0.000 0.843 180 M CB 2.569 35.242 32.600 0.120 0.000 1.749 180 M HN -0.068 nan 8.290 nan 0.000 0.464 181 F N -1.353 118.612 119.950 0.025 0.000 2.668 181 F HA 0.804 5.332 4.527 0.001 0.000 0.309 181 F C -1.699 174.107 175.800 0.011 0.000 1.117 181 F CA -1.166 56.836 58.000 0.004 0.000 0.951 181 F CB 0.861 39.861 39.000 0.001 0.000 1.323 181 F HN 0.558 nan 8.300 nan 0.000 0.451 182 c N 2.410 121.079 118.600 0.115 0.000 2.366 182 c HA 0.981 5.552 4.570 0.001 0.000 0.345 182 c C 0.073 174.198 174.090 0.059 0.000 1.209 182 c CA 0.209 56.529 56.329 -0.016 0.000 2.050 182 c CB 0.530 42.958 42.510 -0.136 0.000 2.359 182 c HN 1.109 nan 8.230 nan 0.000 0.527 183 A N 2.063 124.913 122.820 0.051 0.000 2.566 183 A HA 0.916 5.237 4.320 0.001 0.000 0.297 183 A C -0.224 177.445 177.584 0.141 0.000 1.059 183 A CA 0.414 52.459 52.037 0.014 0.000 0.691 183 A CB 1.049 19.914 19.000 -0.226 0.000 1.282 183 A HN 2.087 nan 8.150 nan 0.000 0.401 184 G N 0.002 108.873 108.800 0.118 0.000 2.240 184 G HA2 0.391 4.351 3.960 0.001 0.000 0.199 184 G HA3 0.391 4.351 3.960 0.001 0.000 0.199 184 G C 0.958 175.998 174.900 0.234 0.000 1.342 184 G CA 0.713 45.925 45.100 0.185 0.000 1.145 184 G HN 2.051 nan 8.290 nan 0.000 0.477 185 T N -0.547 113.990 114.554 -0.029 0.000 2.812 185 T HA -0.257 4.094 4.350 0.001 0.000 0.261 185 T C 1.237 175.932 174.700 -0.008 0.000 1.031 185 T CA 2.227 64.311 62.100 -0.026 0.000 1.158 185 T CB -0.435 68.427 68.868 -0.011 0.000 0.836 185 T HN 0.631 nan 8.240 nan 0.000 0.488 186 K N 1.912 122.317 120.400 0.009 0.000 2.484 186 K HA -0.023 4.297 4.320 0.001 0.000 0.280 186 K C 0.329 176.935 176.600 0.009 0.000 1.013 186 K CA 0.020 56.316 56.287 0.014 0.000 1.029 186 K CB 0.298 32.812 32.500 0.024 0.000 0.902 186 K HN 0.294 nan 8.250 nan 0.000 0.481 187 Q N 3.885 123.691 119.800 0.010 0.000 3.223 187 Q HA 0.033 4.374 4.340 0.001 0.000 0.299 187 Q C -0.857 175.144 176.000 0.002 0.000 1.385 187 Q CA 0.682 56.490 55.803 0.009 0.000 0.942 187 Q CB -0.142 28.608 28.738 0.021 0.000 1.748 187 Q HN 0.477 nan 8.270 nan 0.000 0.523 188 E N 0.915 121.118 120.200 0.005 0.000 2.290 188 E HA 0.479 4.829 4.350 0.001 0.000 0.274 188 E C -1.310 175.300 176.600 0.016 0.000 0.889 188 E CA -0.502 55.899 56.400 0.003 0.000 0.760 188 E CB 1.831 31.536 29.700 0.009 0.000 1.206 188 E HN 0.090 nan 8.360 nan 0.000 0.419 189 D N 0.534 120.941 120.400 0.012 0.000 2.926 189 D HA 0.358 4.999 4.640 0.001 0.000 0.272 189 D C -1.466 174.848 176.300 0.024 0.000 1.172 189 D CA -0.317 53.702 54.000 0.032 0.000 0.731 189 D CB 1.224 42.030 40.800 0.011 0.000 1.282 189 D HN 0.453 nan 8.370 nan 0.000 0.430 190 A N 0.081 122.927 122.820 0.043 0.000 2.267 190 A HA 0.729 5.049 4.320 0.001 0.000 0.271 190 A C 0.143 177.723 177.584 -0.007 0.000 1.131 190 A CA 0.069 52.123 52.037 0.028 0.000 0.818 190 A CB 0.527 19.551 19.000 0.040 0.000 1.118 190 A HN 0.772 nan 8.150 nan 0.000 0.501 191 c N -2.280 116.321 118.600 0.002 0.000 3.314 191 c HA 0.547 5.117 4.570 0.001 0.000 0.344 191 c C -0.548 173.564 174.090 0.037 0.000 1.461 191 c CA -0.531 55.803 56.329 0.009 0.000 1.249 191 c CB 0.996 43.511 42.510 0.009 0.000 1.632 191 c HN 1.099 nan 8.230 nan 0.000 0.452 192 Q N 0.779 120.611 119.800 0.053 0.000 2.310 192 Q HA 0.404 4.745 4.340 0.001 0.000 0.315 192 Q C 1.063 177.118 176.000 0.092 0.000 1.081 192 Q CA 2.644 58.499 55.803 0.086 0.000 0.981 192 Q CB 0.178 28.968 28.738 0.085 0.000 1.184 192 Q HN 1.897 nan 8.270 nan 0.000 0.389 193 G N 3.617 112.484 108.800 0.112 0.000 2.308 193 G HA2 -0.242 3.719 3.960 0.001 0.000 0.221 193 G HA3 -0.242 3.719 3.960 0.001 0.000 0.221 193 G C 0.590 175.539 174.900 0.081 0.000 1.032 193 G CA 0.235 45.396 45.100 0.101 0.000 0.623 193 G HN 0.676 nan 8.290 nan 0.000 0.506 194 D N 1.605 122.051 120.400 0.077 0.000 2.347 194 D HA 0.157 4.797 4.640 0.001 0.000 0.215 194 D C 1.353 177.691 176.300 0.064 0.000 0.976 194 D CA 0.927 54.968 54.000 0.068 0.000 0.884 194 D CB -0.035 40.799 40.800 0.057 0.000 0.915 194 D HN 0.461 nan 8.370 nan 0.000 0.526 195 S N -0.234 115.514 115.700 0.079 0.000 2.593 195 S HA 0.269 4.739 4.470 0.001 0.000 0.300 195 S C 1.627 176.230 174.600 0.004 0.000 1.267 195 S CA 0.534 58.798 58.200 0.107 0.000 1.065 195 S CB 0.904 64.260 63.200 0.261 0.000 0.807 195 S HN 0.450 nan 8.310 nan 0.000 0.499 196 G N 2.153 110.961 108.800 0.014 0.000 2.234 196 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 196 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 196 G C 0.493 175.411 174.900 0.031 0.000 0.987 196 G CA 0.056 45.135 45.100 -0.035 0.000 0.625 196 G HN 1.165 nan 8.290 nan 0.000 0.532 197 G N 0.463 109.302 108.800 0.064 0.000 2.611 197 G HA2 0.556 4.517 3.960 0.001 0.000 0.273 197 G HA3 0.556 4.517 3.960 0.001 0.000 0.273 197 G C -2.266 172.735 174.900 0.168 0.000 1.305 197 G CA -0.281 44.884 45.100 0.109 0.000 1.010 197 G HN 0.332 nan 8.290 nan 0.000 0.509 198 P HA 0.194 nan 4.420 nan 0.000 0.284 198 P C -0.837 176.607 177.300 0.240 0.000 1.253 198 P CA -0.151 63.079 63.100 0.216 0.000 0.800 198 P CB 1.075 32.916 31.700 0.234 0.000 0.961 199 H N 2.836 121.996 119.070 0.150 0.000 2.727 199 H HA 0.474 5.031 4.556 0.001 0.000 0.330 199 H C -1.319 174.055 175.328 0.075 0.000 0.986 199 H CA -0.745 55.347 56.048 0.074 0.000 1.251 199 H CB 1.180 30.942 29.762 0.000 0.000 1.493 199 H HN 0.198 nan 8.280 nan 0.000 0.515 200 V N 2.612 122.399 119.914 -0.212 0.000 2.914 200 V HA 0.655 4.776 4.120 0.001 0.000 0.314 200 V C -0.291 175.755 176.094 -0.081 0.000 1.084 200 V CA -0.803 61.454 62.300 -0.072 0.000 0.963 200 V CB 1.864 33.609 31.823 -0.129 0.000 1.025 200 V HN 0.731 nan 8.190 nan 0.000 0.432 201 T N 3.045 117.642 114.554 0.073 0.000 2.809 201 T HA 0.497 4.848 4.350 0.001 0.000 0.284 201 T C -0.236 174.518 174.700 0.089 0.000 0.992 201 T CA -0.423 61.733 62.100 0.094 0.000 0.957 201 T CB 1.167 70.135 68.868 0.166 0.000 0.942 201 T HN 0.951 nan 8.240 nan 0.000 0.439 202 R N 2.857 123.317 120.500 -0.066 0.000 2.438 202 R HA 0.488 4.829 4.340 0.001 0.000 0.287 202 R C -1.389 174.929 176.300 0.031 0.000 1.077 202 R CA -0.318 55.578 56.100 -0.341 0.000 1.034 202 R CB 0.368 30.315 30.300 -0.589 0.000 0.993 202 R HN 0.582 nan 8.270 nan 0.000 0.459 203 F N 4.612 124.536 119.950 -0.042 0.000 2.831 203 F HA 0.246 4.774 4.527 0.001 0.000 0.346 203 F C -0.796 175.069 175.800 0.108 0.000 1.224 203 F CA -0.620 57.433 58.000 0.088 0.000 1.048 203 F CB 0.906 40.038 39.000 0.219 0.000 1.339 203 F HN 0.768 nan 8.300 nan 0.000 0.514 204 K N 4.925 125.056 120.400 -0.448 0.000 3.162 204 K HA -0.259 4.061 4.320 0.001 0.000 0.268 204 K C -0.215 176.319 176.600 -0.109 0.000 1.062 204 K CA 1.252 57.358 56.287 -0.302 0.000 0.769 204 K CB -1.261 31.055 32.500 -0.307 0.000 1.274 204 K HN 0.962 nan 8.250 nan 0.000 0.478 205 D N -1.968 118.356 120.400 -0.126 0.000 3.076 205 D HA -0.144 4.497 4.640 0.001 0.000 0.218 205 D C -0.727 175.557 176.300 -0.027 0.000 1.156 205 D CA 2.029 55.993 54.000 -0.060 0.000 0.921 205 D CB -0.491 40.315 40.800 0.011 0.000 1.113 205 D HN 0.420 nan 8.370 nan 0.000 0.418 206 T N 0.165 114.658 114.554 -0.102 0.000 2.840 206 T HA 0.428 4.779 4.350 0.001 0.000 0.287 206 T C -0.651 173.869 174.700 -0.300 0.000 0.991 206 T CA -0.548 61.482 62.100 -0.117 0.000 0.964 206 T CB 0.735 69.548 68.868 -0.092 0.000 0.954 206 T HN -0.054 nan 8.240 nan 0.000 0.438 207 Y N 2.526 122.627 120.300 -0.331 0.000 2.327 207 Y HA 0.549 5.100 4.550 0.001 0.000 0.336 207 Y C -0.132 175.402 175.900 -0.611 0.000 1.035 207 Y CA -1.098 56.755 58.100 -0.411 0.000 1.165 207 Y CB 0.410 38.441 38.460 -0.715 0.000 1.181 207 Y HN 0.540 nan 8.280 nan 0.000 0.494 208 F N 1.428 121.340 119.950 -0.064 0.000 2.469 208 F HA 0.499 5.027 4.527 0.000 0.000 0.332 208 F C -0.252 175.520 175.800 -0.047 0.000 1.103 208 F CA -1.433 56.549 58.000 -0.028 0.000 0.979 208 F CB 1.166 40.223 39.000 0.095 0.000 1.137 208 F HN 0.050 nan 8.300 nan 0.000 0.463 209 V N 2.039 122.027 119.914 0.123 0.000 2.529 209 V HA 0.070 4.190 4.120 0.001 0.000 0.292 209 V C 0.636 176.858 176.094 0.213 0.000 1.028 209 V CA 0.585 62.956 62.300 0.118 0.000 1.074 209 V CB 0.411 32.305 31.823 0.118 0.000 0.958 209 V HN 1.049 nan 8.190 nan 0.000 0.481 210 T N 0.472 115.196 114.554 0.283 0.000 2.975 210 T HA 0.501 4.851 4.350 0.001 0.000 0.261 210 T C 0.596 175.542 174.700 0.410 0.000 0.984 210 T CA 0.379 62.665 62.100 0.311 0.000 0.911 210 T CB 0.819 69.900 68.868 0.356 0.000 1.127 210 T HN 1.032 nan 8.240 nan 0.000 0.514 211 G N 0.570 109.653 108.800 0.472 0.000 2.559 211 G HA2 0.631 4.592 3.960 0.001 0.000 0.291 211 G HA3 0.631 4.592 3.960 0.001 0.000 0.291 211 G C -2.210 172.921 174.900 0.385 0.000 1.424 211 G CA -0.963 44.421 45.100 0.474 0.000 0.786 211 G HN 0.286 nan 8.290 nan 0.000 0.485 212 I N 0.618 121.383 120.570 0.325 0.000 2.466 212 I HA 0.289 4.459 4.170 0.001 0.000 0.289 212 I C 0.081 176.312 176.117 0.191 0.000 1.026 212 I CA -1.091 60.352 61.300 0.239 0.000 1.078 212 I CB 2.320 40.409 38.000 0.148 0.000 1.249 212 I HN 0.207 nan 8.210 nan 0.000 0.429 213 V N 5.275 125.287 119.914 0.162 0.000 2.475 213 V HA -0.068 4.053 4.120 0.001 0.000 0.292 213 V C 0.968 177.030 176.094 -0.053 0.000 1.003 213 V CA 0.791 63.038 62.300 -0.089 0.000 1.120 213 V CB 0.648 32.472 31.823 0.001 0.000 0.937 213 V HN 0.968 nan 8.190 nan 0.000 0.476 214 S N 5.452 121.039 115.700 -0.189 0.000 2.583 214 S HA 0.313 4.784 4.470 0.001 0.000 0.203 214 S C 0.206 174.954 174.600 0.246 0.000 0.952 214 S CA 0.285 58.549 58.200 0.108 0.000 0.887 214 S CB 0.367 63.664 63.200 0.162 0.000 0.857 214 S HN 0.888 nan 8.310 nan 0.000 0.611 215 W N -0.649 120.567 121.300 -0.140 0.000 2.871 215 W HA 0.628 5.293 4.660 0.009 0.000 0.416 215 W C -0.502 175.881 176.519 -0.227 0.000 1.108 215 W CA -0.444 56.794 57.345 -0.177 0.000 1.179 215 W CB 0.296 29.602 29.460 -0.256 0.000 1.479 215 W HN 0.556 nan 8.180 nan 0.000 0.598 216 G N 0.144 108.959 108.800 0.024 0.000 2.387 216 G HA2 0.407 4.367 3.960 0.001 0.000 0.294 216 G HA3 0.407 4.367 3.960 0.001 0.000 0.294 216 G C -1.951 172.980 174.900 0.052 0.000 1.509 216 G CA -0.892 44.107 45.100 -0.168 0.000 0.806 216 G HN 0.479 nan 8.290 nan 0.000 0.546 220 c N -0.041 118.558 118.600 -0.003 0.000 2.446 220 c HA 0.728 5.299 4.570 0.001 0.000 0.329 220 c C 1.034 175.119 174.090 -0.008 0.000 1.166 220 c CA 0.703 57.027 56.329 -0.009 0.000 1.341 220 c CB 0.166 42.679 42.510 0.003 0.000 1.970 220 c HN 2.482 nan 8.230 nan 0.000 0.452 221 A N 2.812 125.619 122.820 -0.020 0.000 2.847 221 A HA -0.222 4.099 4.320 0.001 0.000 0.263 221 A C 1.237 178.803 177.584 -0.030 0.000 1.391 221 A CA 1.667 53.691 52.037 -0.020 0.000 0.866 221 A CB -1.519 17.478 19.000 -0.006 0.000 1.057 221 A HN 0.935 nan 8.150 nan 0.000 0.673 222 R N -0.997 119.478 120.500 -0.042 0.000 0.606 222 R HA 0.331 4.672 4.340 0.001 0.000 0.045 222 R C 2.033 178.283 176.300 -0.084 0.000 0.455 222 R CA 0.757 56.830 56.100 -0.046 0.000 2.173 222 R CB -0.646 29.633 30.300 -0.036 0.000 0.492 222 R HN 1.448 nan 8.270 nan 0.000 0.806 223 G N 1.174 109.855 108.800 -0.198 0.000 2.320 223 G HA2 -0.312 3.649 3.960 0.001 0.000 0.293 223 G HA3 -0.312 3.649 3.960 0.001 0.000 0.293 223 G C -0.111 174.579 174.900 -0.350 0.000 1.023 223 G CA 1.350 46.316 45.100 -0.224 0.000 0.692 223 G HN 0.218 nan 8.290 nan 0.000 0.540 224 K N -1.219 118.923 120.400 -0.430 0.000 2.395 224 K HA 0.688 5.009 4.320 0.001 0.000 0.247 224 K C -0.895 175.354 176.600 -0.585 0.000 0.973 224 K CA -0.737 55.311 56.287 -0.399 0.000 0.828 224 K CB 1.777 34.184 32.500 -0.155 0.000 1.272 224 K HN 0.138 nan 8.250 nan 0.000 0.439 225 Y N -1.342 118.921 120.300 -0.061 0.000 2.662 225 Y HA 0.502 5.052 4.550 0.000 0.000 0.335 225 Y C 0.867 176.676 175.900 -0.152 0.000 1.066 225 Y CA -1.149 56.910 58.100 -0.069 0.000 1.116 225 Y CB 1.339 39.772 38.460 -0.046 0.000 1.308 225 Y HN 0.678 nan 8.280 nan 0.000 0.502 226 G N 1.304 110.147 108.800 0.072 0.000 2.395 226 G HA2 0.522 4.483 3.960 0.001 0.000 0.283 226 G HA3 0.522 4.483 3.960 0.001 0.000 0.283 226 G C -0.987 173.715 174.900 -0.330 0.000 1.178 226 G CA -0.378 44.627 45.100 -0.159 0.000 0.837 226 G HN 0.314 nan 8.290 nan 0.000 0.518 227 I N 1.523 121.634 120.570 -0.765 0.000 2.377 227 I HA 0.391 4.561 4.170 0.001 0.000 0.293 227 I C -0.850 174.676 176.117 -0.986 0.000 0.987 227 I CA -1.338 59.436 61.300 -0.877 0.000 1.185 227 I CB 0.910 37.998 38.000 -1.520 0.000 1.341 227 I HN 0.343 nan 8.210 nan 0.000 0.455 228 Y N 2.572 122.435 120.300 -0.729 0.000 2.524 228 Y HA 0.413 4.964 4.550 0.002 0.000 0.344 228 Y C 0.804 176.447 175.900 -0.428 0.000 1.012 228 Y CA -0.921 56.777 58.100 -0.671 0.000 1.068 228 Y CB 1.558 39.286 38.460 -1.219 0.000 1.249 228 Y HN 0.405 nan 8.280 nan 0.000 0.468 229 T N 2.237 116.799 114.554 0.013 0.000 2.814 229 T HA 0.094 4.444 4.350 0.001 0.000 0.297 229 T C -0.002 174.915 174.700 0.362 0.000 0.956 229 T CA -0.563 61.641 62.100 0.173 0.000 1.123 229 T CB 0.099 69.049 68.868 0.137 0.000 0.902 229 T HN 0.350 nan 8.240 nan 0.000 0.528 230 K N 3.782 124.447 120.400 0.441 0.000 2.237 230 K HA 0.153 4.473 4.320 0.001 0.000 0.283 230 K C 1.138 177.970 176.600 0.387 0.000 1.080 230 K CA -0.302 56.258 56.287 0.455 0.000 0.965 230 K CB -0.093 32.553 32.500 0.242 0.000 1.098 230 K HN 0.384 nan 8.250 nan 0.000 0.434 231 V N 2.783 122.927 119.914 0.384 0.000 2.332 231 V HA -0.305 3.816 4.120 0.001 0.000 0.248 231 V C 2.280 178.524 176.094 0.249 0.000 1.055 231 V CA 2.431 64.947 62.300 0.360 0.000 1.038 231 V CB -0.731 31.273 31.823 0.302 0.000 0.651 231 V HN 0.957 nan 8.190 nan 0.000 0.450 232 T N -0.904 113.716 114.554 0.110 0.000 2.849 232 T HA -0.185 4.165 4.350 0.001 0.000 0.270 232 T C 1.801 176.483 174.700 -0.029 0.000 1.066 232 T CA 1.438 63.556 62.100 0.028 0.000 1.130 232 T CB -0.512 68.322 68.868 -0.057 0.000 0.864 232 T HN 0.507 nan 8.240 nan 0.000 0.481 233 A N 0.347 123.081 122.820 -0.143 0.000 2.119 233 A HA 0.323 4.644 4.320 0.001 0.000 0.217 233 A C 1.343 178.570 177.584 -0.595 0.000 1.153 233 A CA 0.445 52.221 52.037 -0.435 0.000 0.692 233 A CB -0.674 17.907 19.000 -0.698 0.000 0.799 233 A HN 0.596 nan 8.150 nan 0.000 0.458 234 F N -1.314 118.718 119.950 0.136 0.000 2.683 234 F HA 0.332 4.859 4.527 0.000 0.000 0.306 234 F C 1.273 177.257 175.800 0.308 0.000 1.102 234 F CA -0.498 57.647 58.000 0.241 0.000 1.244 234 F CB -0.170 38.956 39.000 0.209 0.000 1.029 234 F HN 0.014 nan 8.300 nan 0.000 0.545 235 L N 0.155 121.558 121.223 0.300 0.000 2.013 235 L HA -0.272 4.069 4.340 0.001 0.000 0.212 235 L C 2.414 179.422 176.870 0.229 0.000 1.073 235 L CA 1.745 56.730 54.840 0.241 0.000 0.753 235 L CB -0.468 41.682 42.059 0.151 0.000 0.890 235 L HN 0.142 nan 8.230 nan 0.000 0.432 236 K N -1.142 119.388 120.400 0.217 0.000 2.026 236 K HA -0.251 4.069 4.320 0.001 0.000 0.208 236 K C 1.912 178.651 176.600 0.231 0.000 1.048 236 K CA 1.945 58.341 56.287 0.181 0.000 0.929 236 K CB -0.391 32.205 32.500 0.160 0.000 0.713 236 K HN 0.288 nan 8.250 nan 0.000 0.439 237 W N 1.916 123.319 121.300 0.171 0.000 2.318 237 W HA -0.214 4.447 4.660 0.001 0.000 0.313 237 W C 1.601 178.196 176.519 0.127 0.000 1.221 237 W CA 1.582 59.039 57.345 0.186 0.000 1.266 237 W CB -0.248 29.430 29.460 0.363 0.000 1.150 237 W HN -0.042 nan 8.180 nan 0.000 0.496 238 I N 0.324 121.113 120.570 0.364 0.000 2.208 238 I HA -0.324 3.847 4.170 0.001 0.000 0.245 238 I C 2.111 178.168 176.117 -0.101 0.000 1.097 238 I CA 1.863 63.226 61.300 0.106 0.000 1.363 238 I CB -0.684 37.470 38.000 0.256 0.000 1.051 238 I HN -0.080 nan 8.210 nan 0.000 0.413 239 D N 0.615 121.005 120.400 -0.016 0.000 2.144 239 D HA -0.137 4.503 4.640 0.001 0.000 0.199 239 D C 2.371 178.591 176.300 -0.134 0.000 0.984 239 D CA 1.139 55.102 54.000 -0.062 0.000 0.834 239 D CB -0.055 40.746 40.800 0.003 0.000 0.955 239 D HN 0.192 nan 8.370 nan 0.000 0.465 240 R N -0.017 120.394 120.500 -0.149 0.000 2.092 240 R HA -0.015 4.325 4.340 0.001 0.000 0.231 240 R C 2.402 178.527 176.300 -0.293 0.000 1.119 240 R CA 1.124 57.112 56.100 -0.186 0.000 0.970 240 R CB -0.064 30.137 30.300 -0.166 0.000 0.864 240 R HN 0.047 nan 8.270 nan 0.000 0.440 241 S N 0.850 116.268 115.700 -0.470 0.000 2.356 241 S HA -0.124 4.347 4.470 0.001 0.000 0.223 241 S C 1.935 176.270 174.600 -0.441 0.000 1.032 241 S CA 1.305 59.195 58.200 -0.517 0.000 1.005 241 S CB -0.087 62.638 63.200 -0.791 0.000 0.867 241 S HN 0.245 nan 8.310 nan 0.000 0.449 242 M N 0.800 120.050 119.600 -0.584 0.000 2.175 242 M HA -0.040 4.441 4.480 0.001 0.000 0.264 242 M C 2.124 178.210 176.300 -0.357 0.000 1.063 242 M CA 1.119 55.860 55.300 -0.931 0.000 1.119 242 M CB -0.259 31.872 32.600 -0.781 0.000 1.377 242 M HN 0.043 nan 8.290 nan 0.000 0.415 243 K N 0.605 120.877 120.400 -0.215 0.000 2.362 243 K HA -0.018 4.303 4.320 0.001 0.000 0.200 243 K C -0.177 176.385 176.600 -0.064 0.000 1.046 243 K CA 0.877 57.106 56.287 -0.097 0.000 0.952 243 K CB 0.086 32.536 32.500 -0.083 0.000 0.753 243 K HN 0.365 nan 8.250 nan 0.000 0.466 244 T N 0.000 114.504 114.554 -0.083 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 244 T CB 0.000 68.832 68.868 -0.061 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658