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 3kqb_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY 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 0.000 176.071 176.117 -0.076 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 5.101 124.973 119.914 -0.070 0.000 2.383 17 V HA 0.794 4.915 4.120 0.001 0.000 0.275 17 V C 0.991 177.040 176.094 -0.075 0.000 1.036 17 V CA 0.848 63.082 62.300 -0.111 0.000 0.889 17 V CB 0.633 32.412 31.823 -0.073 0.000 0.985 17 V HN 1.195 nan 8.190 nan 0.000 0.459 18 G N 4.053 112.797 108.800 -0.092 0.000 2.539 18 G HA2 0.300 4.261 3.960 0.001 0.000 0.256 18 G HA3 0.300 4.261 3.960 0.001 0.000 0.256 18 G C 0.616 175.490 174.900 -0.043 0.000 1.233 18 G CA -0.232 44.840 45.100 -0.048 0.000 0.936 18 G HN 2.375 nan 8.290 nan 0.000 0.571 19 G N -1.956 106.829 108.800 -0.025 0.000 2.598 19 G HA2 0.297 4.257 3.960 0.001 0.000 0.244 19 G HA3 0.297 4.257 3.960 0.001 0.000 0.244 19 G C -0.297 174.584 174.900 -0.032 0.000 1.302 19 G CA 1.518 46.603 45.100 -0.025 0.000 0.903 19 G HN 1.834 nan 8.290 nan 0.000 0.575 20 Q N -0.515 119.261 119.800 -0.040 0.000 2.456 20 Q HA 0.615 4.955 4.340 0.001 0.000 0.284 20 Q C -0.278 175.681 176.000 -0.068 0.000 1.061 20 Q CA -0.699 55.077 55.803 -0.045 0.000 0.799 20 Q CB 1.763 30.480 28.738 -0.035 0.000 1.445 20 Q HN 0.719 nan 8.270 nan 0.000 0.411 21 E N 0.077 120.235 120.200 -0.071 0.000 2.398 21 E HA 0.114 4.464 4.350 0.001 0.000 0.263 21 E C -0.760 175.778 176.600 -0.103 0.000 1.046 21 E CA -0.112 56.231 56.400 -0.094 0.000 0.908 21 E CB 0.608 30.264 29.700 -0.075 0.000 0.963 21 E HN 0.507 nan 8.360 nan 0.000 0.431 22 c N 5.432 123.947 118.600 -0.141 0.000 2.555 22 c HA 0.167 4.738 4.570 0.001 0.000 0.385 22 c C 0.469 174.482 174.090 -0.128 0.000 1.296 22 c CA -0.759 55.481 56.329 -0.150 0.000 1.757 22 c CB -0.733 41.657 42.510 -0.201 0.000 2.445 22 c HN 0.509 nan 8.230 nan 0.000 0.571 23 K N 1.773 122.108 120.400 -0.108 0.000 2.117 23 K HA 0.162 4.483 4.320 0.001 0.000 0.240 23 K C 0.096 176.634 176.600 -0.104 0.000 1.031 23 K CA -0.453 55.781 56.287 -0.088 0.000 0.909 23 K CB 0.323 32.783 32.500 -0.067 0.000 1.097 23 K HN 0.596 nan 8.250 nan 0.000 0.492 24 D N 0.226 120.576 120.400 -0.083 0.000 2.502 24 D HA 0.065 4.706 4.640 0.001 0.000 0.249 24 D C 0.952 177.184 176.300 -0.112 0.000 1.188 24 D CA 1.790 55.739 54.000 -0.086 0.000 0.890 24 D CB -0.083 40.681 40.800 -0.059 0.000 1.140 24 D HN 0.654 nan 8.370 nan 0.000 0.505 25 G N 3.586 112.296 108.800 -0.150 0.000 2.162 25 G HA2 -0.351 3.610 3.960 0.001 0.000 0.260 25 G HA3 -0.351 3.610 3.960 0.001 0.000 0.260 25 G C 1.004 175.733 174.900 -0.286 0.000 0.976 25 G CA 0.579 45.560 45.100 -0.198 0.000 0.655 25 G HN 0.601 nan 8.290 nan 0.000 0.533 26 E N -1.119 118.913 120.200 -0.280 0.000 2.230 26 E HA 0.083 4.434 4.350 0.001 0.000 0.192 26 E C 0.915 177.197 176.600 -0.529 0.000 0.987 26 E CA 1.121 57.329 56.400 -0.321 0.000 0.841 26 E CB 0.085 29.663 29.700 -0.202 0.000 0.783 26 E HN 0.535 nan 8.360 nan 0.000 0.481 27 c N 1.573 119.812 118.600 -0.601 0.000 3.290 27 c HA 0.228 4.799 4.570 0.001 0.000 0.206 27 c C -1.567 171.933 174.090 -0.983 0.000 1.639 27 c CA -1.064 54.787 56.329 -0.796 0.000 1.408 27 c CB 0.064 42.346 42.510 -0.380 0.000 2.197 27 c HN 0.294 nan 8.230 nan 0.000 0.508 28 P HA -0.085 nan 4.420 nan 0.000 0.226 28 P C 0.761 177.769 177.300 -0.486 0.000 1.153 28 P CA 1.224 63.884 63.100 -0.733 0.000 0.777 28 P CB -0.014 31.311 31.700 -0.625 0.000 0.794 29 W N -0.500 120.750 121.300 -0.083 0.000 3.256 29 W HA 0.387 5.047 4.660 0.001 0.000 0.269 29 W C 0.660 177.177 176.519 -0.002 0.000 1.310 29 W CA -0.685 56.630 57.345 -0.050 0.000 1.673 29 W CB -1.536 27.890 29.460 -0.056 0.000 1.115 29 W HN -0.118 nan 8.180 nan 0.000 0.686 30 Q N 2.485 122.300 119.800 0.025 0.000 2.313 30 Q HA 0.471 4.811 4.340 0.001 0.000 0.266 30 Q C -0.410 175.656 176.000 0.111 0.000 0.989 30 Q CA 0.282 56.146 55.803 0.102 0.000 0.890 30 Q CB 0.958 29.723 28.738 0.045 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 A N 3.927 126.821 122.820 0.124 0.000 2.380 31 A HA 0.748 5.069 4.320 0.001 0.000 0.315 31 A C -1.830 175.786 177.584 0.053 0.000 1.101 31 A CA -0.748 51.339 52.037 0.083 0.000 0.771 31 A CB 1.325 20.369 19.000 0.074 0.000 1.287 31 A HN 0.686 nan 8.150 nan 0.000 0.436 32 L N 1.953 123.162 121.223 -0.024 0.000 2.356 32 L HA 0.580 4.921 4.340 0.001 0.000 0.277 32 L C -1.155 175.597 176.870 -0.197 0.000 0.996 32 L CA -0.304 54.447 54.840 -0.147 0.000 0.822 32 L CB 1.360 43.220 42.059 -0.330 0.000 1.256 32 L HN 0.630 nan 8.230 nan 0.000 0.413 33 L N 6.595 127.595 121.223 -0.371 0.000 2.281 33 L HA 0.465 4.806 4.340 0.001 0.000 0.285 33 L C -0.188 176.350 176.870 -0.554 0.000 1.074 33 L CA -0.459 54.065 54.840 -0.526 0.000 0.817 33 L CB 0.832 42.234 42.059 -1.095 0.000 1.168 33 L HN 0.637 nan 8.230 nan 0.000 0.434 34 I N 0.444 120.979 120.570 -0.058 0.000 2.465 34 I HA 0.479 4.650 4.170 0.001 0.000 0.291 34 I C -0.235 176.134 176.117 0.420 0.000 1.014 34 I CA -0.914 60.474 61.300 0.147 0.000 1.093 34 I CB 1.715 39.743 38.000 0.047 0.000 1.267 34 I HN 0.521 nan 8.210 nan 0.000 0.431 35 N N 4.489 123.459 118.700 0.451 0.000 2.374 35 N HA 0.122 4.862 4.740 0.001 0.000 0.284 35 N C 0.789 176.395 175.510 0.160 0.000 1.280 35 N CA -0.316 52.908 53.050 0.290 0.000 0.963 35 N CB 0.186 38.721 38.487 0.080 0.000 1.141 35 N HN 0.704 nan 8.380 nan 0.000 0.565 36 E N -0.265 119.993 120.200 0.096 0.000 2.130 36 E HA -0.262 4.088 4.350 0.001 0.000 0.196 36 E C 0.613 177.241 176.600 0.046 0.000 0.998 36 E CA 1.433 57.867 56.400 0.058 0.000 0.806 36 E CB -0.526 29.194 29.700 0.034 0.000 0.738 36 E HN 0.741 nan 8.360 nan 0.000 0.459 37 E N 0.901 121.129 120.200 0.047 0.000 2.511 37 E HA -0.047 4.304 4.350 0.001 0.000 0.196 37 E C 0.185 176.809 176.600 0.041 0.000 1.066 37 E CA -0.206 56.217 56.400 0.037 0.000 0.871 37 E CB -0.316 29.404 29.700 0.033 0.000 0.863 37 E HN 0.252 nan 8.360 nan 0.000 0.520 38 N N 1.685 120.418 118.700 0.054 0.000 2.747 38 N HA -0.180 4.560 4.740 0.001 0.000 0.249 38 N C -1.107 174.423 175.510 0.034 0.000 1.107 38 N CA 0.849 53.924 53.050 0.042 0.000 0.707 38 N CB -0.726 37.773 38.487 0.019 0.000 1.054 38 N HN 0.423 nan 8.380 nan 0.000 0.555 39 E N -0.623 119.618 120.200 0.068 0.000 2.171 39 E HA 0.574 4.925 4.350 0.001 0.000 0.271 39 E C 0.579 177.242 176.600 0.104 0.000 0.916 39 E CA -0.693 55.743 56.400 0.061 0.000 0.774 39 E CB 1.351 31.091 29.700 0.066 0.000 1.128 39 E HN 0.226 nan 8.360 nan 0.000 0.403 40 G N 2.223 111.020 108.800 -0.005 0.000 2.380 40 G HA2 0.206 4.167 3.960 0.001 0.000 0.242 40 G HA3 0.206 4.167 3.960 0.001 0.000 0.242 40 G C -0.099 174.833 174.900 0.053 0.000 1.298 40 G CA -0.397 44.653 45.100 -0.084 0.000 0.878 40 G HN 0.703 nan 8.290 nan 0.000 0.542 41 F N -0.942 118.981 119.950 -0.045 0.000 2.876 41 F HA 0.539 5.067 4.527 0.001 0.000 0.344 41 F C 0.333 176.113 175.800 -0.032 0.000 1.029 41 F CA -1.215 56.768 58.000 -0.028 0.000 1.154 41 F CB 0.242 39.220 39.000 -0.036 0.000 1.040 41 F HN 0.512 nan 8.300 nan 0.000 0.576 42 c N 0.879 119.159 118.600 -0.533 0.000 3.239 42 c HA 0.793 5.364 4.570 0.001 0.000 0.317 42 c C 0.674 174.584 174.090 -0.299 0.000 1.310 42 c CA -0.545 55.571 56.329 -0.355 0.000 1.371 42 c CB 1.165 43.414 42.510 -0.434 0.000 1.714 42 c HN 0.700 nan 8.230 nan 0.000 0.473 43 G N 0.195 108.920 108.800 -0.125 0.000 2.531 43 G HA2 0.768 4.729 3.960 0.001 0.000 0.313 43 G HA3 0.768 4.729 3.960 0.001 0.000 0.313 43 G C -0.312 174.558 174.900 -0.051 0.000 1.238 43 G CA 0.163 45.240 45.100 -0.037 0.000 0.994 43 G HN 1.317 nan 8.290 nan 0.000 0.493 44 G N -1.870 106.945 108.800 0.024 0.000 2.677 44 G HA2 0.557 4.517 3.960 0.001 0.000 0.291 44 G HA3 0.557 4.517 3.960 0.001 0.000 0.291 44 G C -1.187 173.783 174.900 0.117 0.000 1.435 44 G CA -0.419 44.712 45.100 0.053 0.000 0.826 44 G HN 0.658 nan 8.290 nan 0.000 0.491 45 T N 1.102 115.740 114.554 0.140 0.000 2.807 45 T HA 0.478 4.829 4.350 0.001 0.000 0.279 45 T C 0.287 175.096 174.700 0.181 0.000 0.993 45 T CA -0.222 61.988 62.100 0.182 0.000 0.970 45 T CB 1.347 70.318 68.868 0.172 0.000 0.950 45 T HN 0.403 nan 8.240 nan 0.000 0.441 46 I N 3.749 124.442 120.570 0.206 0.000 2.452 46 I HA 0.114 4.285 4.170 0.001 0.000 0.287 46 I C 0.998 177.229 176.117 0.189 0.000 1.079 46 I CA 0.001 61.418 61.300 0.195 0.000 1.387 46 I CB 0.610 38.727 38.000 0.194 0.000 1.404 46 I HN 0.597 nan 8.210 nan 0.000 0.522 47 L N 5.066 126.413 121.223 0.207 0.000 2.470 47 L HA 0.178 4.519 4.340 0.001 0.000 0.219 47 L C 0.726 177.726 176.870 0.217 0.000 1.071 47 L CA 0.256 55.209 54.840 0.188 0.000 0.850 47 L CB -0.019 42.159 42.059 0.198 0.000 1.040 47 L HN 0.812 nan 8.230 nan 0.000 0.475 48 S N -2.090 113.794 115.700 0.306 0.000 2.683 48 S HA 0.085 4.556 4.470 0.001 0.000 0.269 48 S C 0.330 175.169 174.600 0.397 0.000 1.165 48 S CA -0.386 58.047 58.200 0.388 0.000 0.840 48 S CB 1.116 64.531 63.200 0.359 0.000 1.169 48 S HN 0.240 nan 8.310 nan 0.000 0.490 49 E N 0.061 120.398 120.200 0.230 0.000 2.204 49 E HA -0.057 4.293 4.350 0.001 0.000 0.194 49 E C 0.587 176.966 176.600 -0.369 0.000 0.989 49 E CA 1.191 57.435 56.400 -0.260 0.000 0.824 49 E CB -0.453 28.897 29.700 -0.584 0.000 0.756 49 E HN 0.554 nan 8.360 nan 0.000 0.477 50 F N -0.549 119.356 119.950 -0.074 0.000 2.720 50 F HA 0.273 4.801 4.527 0.001 0.000 0.301 50 F C 0.010 175.526 175.800 -0.474 0.000 1.103 50 F CA -0.192 57.630 58.000 -0.298 0.000 1.291 50 F CB 0.553 39.304 39.000 -0.416 0.000 1.086 50 F HN -0.134 nan 8.300 nan 0.000 0.592 51 Y N 0.712 121.123 120.300 0.185 0.000 2.393 51 Y HA 0.556 5.106 4.550 0.001 0.000 0.341 51 Y C -0.129 175.844 175.900 0.122 0.000 0.988 51 Y CA -1.459 56.727 58.100 0.143 0.000 1.078 51 Y CB 1.339 39.877 38.460 0.131 0.000 1.203 51 Y HN -0.338 nan 8.280 nan 0.000 0.453 52 I N 4.425 125.156 120.570 0.268 0.000 2.465 52 I HA 0.285 4.456 4.170 0.001 0.000 0.291 52 I C -0.926 175.318 176.117 0.211 0.000 1.014 52 I CA -0.945 60.475 61.300 0.200 0.000 1.093 52 I CB 1.694 39.781 38.000 0.145 0.000 1.267 52 I HN 0.439 nan 8.210 nan 0.000 0.431 53 L N 5.542 126.875 121.223 0.183 0.000 2.295 53 L HA 0.712 5.053 4.340 0.001 0.000 0.285 53 L C 0.011 176.953 176.870 0.120 0.000 1.035 53 L CA 0.682 55.625 54.840 0.172 0.000 0.806 53 L CB 1.548 43.713 42.059 0.176 0.000 1.214 53 L HN 0.801 nan 8.230 nan 0.000 0.426 54 T N 2.952 117.558 114.554 0.086 0.000 2.681 54 T HA 0.813 5.164 4.350 0.001 0.000 0.296 54 T C -1.342 173.330 174.700 -0.048 0.000 1.157 54 T CA -0.077 62.027 62.100 0.007 0.000 1.025 54 T CB 1.229 70.074 68.868 -0.038 0.000 1.441 54 T HN 0.842 nan 8.240 nan 0.000 0.504 55 A N 0.616 123.350 122.820 -0.142 0.000 2.310 55 A HA 0.731 5.052 4.320 0.001 0.000 0.299 55 A C 1.447 178.831 177.584 -0.333 0.000 1.147 55 A CA 0.233 52.138 52.037 -0.220 0.000 0.818 55 A CB 0.382 19.230 19.000 -0.253 0.000 1.096 55 A HN 1.161 nan 8.150 nan 0.000 0.495 56 A N 1.260 123.841 122.820 -0.398 0.000 1.902 56 A HA -0.183 4.137 4.320 0.001 0.000 0.217 56 A C 1.853 179.069 177.584 -0.613 0.000 1.181 56 A CA 1.892 53.631 52.037 -0.496 0.000 0.623 56 A CB -1.083 17.548 19.000 -0.616 0.000 0.818 56 A HN 1.124 nan 8.150 nan 0.000 0.443 57 H N -1.464 117.126 119.070 -0.799 0.000 2.489 57 H HA -0.116 4.440 4.556 0.001 0.000 0.293 57 H C 1.876 177.171 175.328 -0.055 0.000 1.066 57 H CA 1.497 57.295 56.048 -0.417 0.000 1.305 57 H CB -0.764 28.745 29.762 -0.422 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.551 58 c N 1.280 119.530 118.600 -0.584 0.000 2.432 58 c HA -0.023 4.548 4.570 0.001 0.000 0.280 58 c C 2.960 176.980 174.090 -0.117 0.000 1.353 58 c CA 0.396 56.548 56.329 -0.294 0.000 1.766 58 c CB -0.970 41.333 42.510 -0.346 0.000 1.924 58 c HN 0.528 nan 8.230 nan 0.000 0.509 59 L N -1.367 119.738 121.223 -0.197 0.000 2.549 59 L HA -0.085 4.256 4.340 0.001 0.000 0.229 59 L C 0.694 177.465 176.870 -0.165 0.000 1.158 59 L CA 0.962 55.706 54.840 -0.160 0.000 0.842 59 L CB -0.601 41.371 42.059 -0.144 0.000 0.952 59 L HN 0.432 nan 8.230 nan 0.000 0.452 60 Y N 1.031 121.319 120.300 -0.019 0.000 2.928 60 Y HA 0.411 4.961 4.550 0.001 0.000 0.390 60 Y C 1.309 177.177 175.900 -0.053 0.000 1.101 60 Y CA -0.990 57.113 58.100 0.005 0.000 1.777 60 Y CB -0.334 38.160 38.460 0.057 0.000 1.720 60 Y HN 0.067 nan 8.280 nan 0.000 0.484 61 A N 0.794 123.351 122.820 -0.439 0.000 2.632 61 A HA 0.118 4.439 4.320 0.001 0.000 0.229 61 A C 1.597 179.168 177.584 -0.022 0.000 1.047 61 A CA 0.945 52.782 52.037 -0.334 0.000 0.754 61 A CB 0.146 18.767 19.000 -0.631 0.000 0.969 61 A HN 0.717 nan 8.150 nan 0.000 0.509 62 K N 2.201 122.609 120.400 0.014 0.000 1.991 62 K HA 0.037 4.358 4.320 0.001 0.000 0.207 62 K C 1.314 177.966 176.600 0.086 0.000 1.045 62 K CA 1.799 58.118 56.287 0.053 0.000 0.937 62 K CB -0.131 32.384 32.500 0.024 0.000 0.720 62 K HN 0.847 nan 8.250 nan 0.000 0.438 63 R N -0.156 120.392 120.500 0.079 0.000 2.494 63 R HA 0.573 4.913 4.340 0.001 0.000 0.305 63 R C -1.462 174.934 176.300 0.160 0.000 0.959 63 R CA -0.818 55.304 56.100 0.038 0.000 0.864 63 R CB 0.954 31.253 30.300 -0.002 0.000 1.159 63 R HN 0.466 nan 8.270 nan 0.000 0.446 64 F N 0.696 120.697 119.950 0.084 0.000 2.613 64 F HA 0.615 5.143 4.527 0.001 0.000 0.310 64 F C -1.298 174.566 175.800 0.107 0.000 1.085 64 F CA -1.114 56.981 58.000 0.159 0.000 0.945 64 F CB 1.380 40.593 39.000 0.355 0.000 1.298 64 F HN 0.250 nan 8.300 nan 0.000 0.455 65 K N 1.103 121.675 120.400 0.287 0.000 2.313 65 K HA 0.824 5.144 4.320 0.001 0.000 0.235 65 K C -1.652 175.084 176.600 0.225 0.000 1.035 65 K CA -1.341 55.042 56.287 0.160 0.000 0.868 65 K CB 2.648 35.197 32.500 0.083 0.000 1.232 65 K HN 0.528 nan 8.250 nan 0.000 0.459 66 V N 1.727 121.735 119.914 0.157 0.000 2.409 66 V HA 0.373 4.493 4.120 0.001 0.000 0.291 66 V C -0.424 175.733 176.094 0.104 0.000 1.020 66 V CA -0.779 61.598 62.300 0.128 0.000 0.848 66 V CB 1.314 33.218 31.823 0.135 0.000 0.990 66 V HN 0.575 nan 8.190 nan 0.000 0.430 67 R N 3.378 123.901 120.500 0.039 0.000 2.346 67 R HA 0.755 5.096 4.340 0.001 0.000 0.311 67 R C -0.741 175.580 176.300 0.034 0.000 0.983 67 R CA -0.324 55.791 56.100 0.025 0.000 0.880 67 R CB 1.766 32.035 30.300 -0.053 0.000 1.100 67 R HN 0.702 nan 8.270 nan 0.000 0.453 68 V N 0.569 120.526 119.914 0.072 0.000 3.046 68 V HA 0.751 4.871 4.120 0.001 0.000 0.316 68 V C 0.715 176.845 176.094 0.059 0.000 1.104 68 V CA 0.040 62.379 62.300 0.066 0.000 1.006 68 V CB 1.569 33.427 31.823 0.058 0.000 1.058 68 V HN 0.927 nan 8.190 nan 0.000 0.440 69 G N 1.178 110.006 108.800 0.046 0.000 2.175 69 G HA2 -0.251 3.709 3.960 0.001 0.000 0.265 69 G HA3 -0.251 3.709 3.960 0.001 0.000 0.265 69 G C -0.035 174.891 174.900 0.042 0.000 0.979 69 G CA 0.749 45.867 45.100 0.029 0.000 0.663 69 G HN 1.268 nan 8.290 nan 0.000 0.533 70 D N -0.779 119.667 120.400 0.078 0.000 2.264 70 D HA 0.586 5.227 4.640 0.001 0.000 0.250 70 D C 1.394 177.859 176.300 0.275 0.000 1.113 70 D CA -0.604 53.469 54.000 0.120 0.000 0.871 70 D CB 0.526 41.346 40.800 0.034 0.000 1.167 70 D HN 0.227 nan 8.370 nan 0.000 0.447 71 R N 2.139 122.770 120.500 0.218 0.000 2.412 71 R HA 0.131 4.471 4.340 0.001 0.000 0.212 71 R C -0.180 176.243 176.300 0.206 0.000 0.878 71 R CA -0.201 55.992 56.100 0.155 0.000 1.022 71 R CB 0.437 30.744 30.300 0.011 0.000 1.265 71 R HN 0.309 nan 8.270 nan 0.000 0.620 72 N N 0.514 119.338 118.700 0.207 0.000 2.549 72 N HA 0.003 4.744 4.740 0.001 0.000 0.281 72 N C 0.344 175.934 175.510 0.134 0.000 1.084 72 N CA -0.108 53.044 53.050 0.170 0.000 0.862 72 N CB 1.748 40.282 38.487 0.078 0.000 1.333 72 N HN -0.019 nan 8.380 nan 0.000 0.523 73 T N -0.028 114.608 114.554 0.138 0.000 3.007 73 T HA -0.040 4.311 4.350 0.001 0.000 0.270 73 T C 0.831 175.543 174.700 0.019 0.000 1.107 73 T CA 0.984 63.094 62.100 0.017 0.000 1.118 73 T CB -0.030 68.811 68.868 -0.044 0.000 0.889 73 T HN 0.501 nan 8.240 nan 0.000 0.506 74 E N 0.766 120.990 120.200 0.039 0.000 2.122 74 E HA 0.048 4.398 4.350 0.001 0.000 0.190 74 E C 0.614 177.225 176.600 0.020 0.000 0.977 74 E CA 0.550 56.966 56.400 0.027 0.000 0.820 74 E CB 0.082 29.801 29.700 0.031 0.000 0.770 74 E HN 0.520 nan 8.360 nan 0.000 0.462 75 Q N 1.231 121.045 119.800 0.023 0.000 2.314 75 Q HA 0.206 4.547 4.340 0.001 0.000 0.259 75 Q C -0.703 175.305 176.000 0.013 0.000 0.951 75 Q CA -0.105 55.708 55.803 0.017 0.000 0.909 75 Q CB 1.640 30.388 28.738 0.017 0.000 1.236 75 Q HN 0.152 nan 8.270 nan 0.000 0.444 76 E N 2.743 122.947 120.200 0.006 0.000 2.159 76 E HA 0.025 4.376 4.350 0.001 0.000 0.272 76 E C -0.410 176.192 176.600 0.003 0.000 1.138 76 E CA 0.164 56.565 56.400 0.002 0.000 0.915 76 E CB 0.540 30.239 29.700 -0.002 0.000 1.028 76 E HN 0.407 nan 8.360 nan 0.000 0.423 77 E N 1.549 121.753 120.200 0.006 0.000 3.218 77 E HA 0.412 4.763 4.350 0.001 0.000 0.265 77 E C 0.078 176.679 176.600 0.002 0.000 1.393 77 E CA -0.606 55.797 56.400 0.006 0.000 1.160 77 E CB 0.587 30.294 29.700 0.012 0.000 1.272 77 E HN 0.470 nan 8.360 nan 0.000 0.720 78 G N -1.743 107.058 108.800 0.002 0.000 2.544 78 G HA2 0.483 4.444 3.960 0.001 0.000 0.313 78 G HA3 0.483 4.444 3.960 0.001 0.000 0.313 78 G C 0.362 175.264 174.900 0.003 0.000 1.316 78 G CA -0.121 44.980 45.100 0.000 0.000 0.944 78 G HN 0.648 nan 8.290 nan 0.000 0.489 79 G N 1.242 110.046 108.800 0.006 0.000 2.234 79 G HA2 -0.247 3.714 3.960 0.001 0.000 0.235 79 G HA3 -0.247 3.714 3.960 0.001 0.000 0.235 79 G C 0.387 175.301 174.900 0.024 0.000 0.997 79 G CA 0.330 45.438 45.100 0.014 0.000 0.623 79 G HN 0.862 nan 8.290 nan 0.000 0.514 80 E N 1.065 121.276 120.200 0.018 0.000 2.324 80 E HA 0.555 4.906 4.350 0.001 0.000 0.271 80 E C 0.208 176.821 176.600 0.022 0.000 1.028 80 E CA 0.357 56.771 56.400 0.023 0.000 0.890 80 E CB 0.540 30.248 29.700 0.014 0.000 1.004 80 E HN 0.953 nan 8.360 nan 0.000 0.431 81 A N 3.716 126.565 122.820 0.048 0.000 2.486 81 A HA 0.485 4.806 4.320 0.001 0.000 0.300 81 A C -1.296 176.330 177.584 0.069 0.000 1.048 81 A CA -0.694 51.365 52.037 0.037 0.000 0.696 81 A CB 1.782 20.827 19.000 0.076 0.000 1.278 81 A HN 0.406 nan 8.150 nan 0.000 0.405 82 V N 3.535 123.424 119.914 -0.042 0.000 2.427 82 V HA 0.435 4.556 4.120 0.001 0.000 0.286 82 V C -0.447 175.538 176.094 -0.183 0.000 1.034 82 V CA -0.337 61.946 62.300 -0.028 0.000 0.893 82 V CB 1.212 33.014 31.823 -0.035 0.000 0.982 82 V HN 0.877 nan 8.190 nan 0.000 0.452 83 H N 3.196 122.257 119.070 -0.015 0.000 2.589 83 H HA 0.451 5.008 4.556 0.001 0.000 0.351 83 H C -0.618 174.701 175.328 -0.016 0.000 1.074 83 H CA -0.603 55.432 56.048 -0.021 0.000 1.203 83 H CB 2.325 32.072 29.762 -0.025 0.000 1.558 83 H HN 0.657 nan 8.280 nan 0.000 0.522 84 E N 1.798 122.026 120.200 0.047 0.000 2.313 84 E HA 0.242 4.593 4.350 0.001 0.000 0.272 84 E C -0.349 176.251 176.600 0.000 0.000 1.038 84 E CA -0.789 55.610 56.400 -0.002 0.000 0.863 84 E CB 2.013 31.693 29.700 -0.032 0.000 1.060 84 E HN 0.187 nan 8.360 nan 0.000 0.402 85 V N 2.821 122.689 119.914 -0.075 0.000 2.432 85 V HA 0.008 4.129 4.120 0.001 0.000 0.275 85 V C 1.167 177.212 176.094 -0.082 0.000 1.043 85 V CA 0.159 62.406 62.300 -0.088 0.000 0.925 85 V CB 1.176 32.876 31.823 -0.206 0.000 0.985 85 V HN 0.810 nan 8.190 nan 0.000 0.466 86 E N 3.482 123.654 120.200 -0.047 0.000 2.045 86 E HA 0.059 4.409 4.350 0.001 0.000 0.190 86 E C -0.073 176.497 176.600 -0.049 0.000 0.968 86 E CA 0.705 57.076 56.400 -0.049 0.000 0.813 86 E CB 0.681 30.353 29.700 -0.045 0.000 0.780 86 E HN 0.556 nan 8.360 nan 0.000 0.455 87 V N 1.833 121.728 119.914 -0.033 0.000 2.540 87 V HA 0.314 4.434 4.120 0.001 0.000 0.302 87 V C -0.476 175.636 176.094 0.029 0.000 1.035 87 V CA -0.886 61.410 62.300 -0.006 0.000 0.873 87 V CB 1.818 33.644 31.823 0.006 0.000 0.992 87 V HN -0.043 nan 8.190 nan 0.000 0.428 88 V N 5.792 125.728 119.914 0.037 0.000 2.347 88 V HA 0.498 4.619 4.120 0.001 0.000 0.280 88 V C -0.278 175.872 176.094 0.093 0.000 1.021 88 V CA -0.263 62.090 62.300 0.088 0.000 0.847 88 V CB 1.339 33.218 31.823 0.092 0.000 0.990 88 V HN 0.733 nan 8.190 nan 0.000 0.444 89 I N 5.122 125.769 120.570 0.128 0.000 2.388 89 I HA 0.419 4.590 4.170 0.001 0.000 0.281 89 I C 0.118 176.404 176.117 0.282 0.000 1.046 89 I CA -0.134 61.243 61.300 0.128 0.000 1.187 89 I CB 0.873 38.872 38.000 -0.001 0.000 1.351 89 I HN 0.493 nan 8.210 nan 0.000 0.472 90 K N 4.620 125.175 120.400 0.257 0.000 2.130 90 K HA 0.287 4.607 4.320 0.001 0.000 0.268 90 K C -0.219 176.597 176.600 0.359 0.000 0.983 90 K CA -0.704 55.740 56.287 0.262 0.000 0.893 90 K CB 0.897 33.470 32.500 0.121 0.000 1.066 90 K HN 0.474 nan 8.250 nan 0.000 0.450 91 H N 4.496 123.672 119.070 0.176 0.000 2.955 91 H HA -0.023 4.534 4.556 0.001 0.000 0.290 91 H C 0.678 176.048 175.328 0.071 0.000 1.047 91 H CA 0.306 56.370 56.048 0.026 0.000 1.484 91 H CB 0.773 30.293 29.762 -0.403 0.000 1.501 91 H HN 0.731 nan 8.280 nan 0.000 0.521 92 N N 4.861 123.610 118.700 0.083 0.000 2.513 92 N HA -0.157 4.583 4.740 0.001 0.000 0.187 92 N C 0.875 176.433 175.510 0.080 0.000 1.056 92 N CA 0.802 53.903 53.050 0.085 0.000 0.907 92 N CB -0.126 38.376 38.487 0.025 0.000 0.954 92 N HN 0.552 nan 8.380 nan 0.000 0.445 93 R N -1.013 119.552 120.500 0.108 0.000 2.317 93 R HA 0.126 4.467 4.340 0.001 0.000 0.208 93 R C -0.111 176.193 176.300 0.006 0.000 0.914 93 R CA -0.402 55.580 56.100 -0.196 0.000 1.060 93 R CB -0.154 29.513 30.300 -1.055 0.000 1.015 93 R HN 0.196 nan 8.270 nan 0.000 0.498 94 F N 1.485 121.486 119.950 0.084 0.000 2.484 94 F HA 0.150 4.678 4.527 0.001 0.000 0.360 94 F C 0.134 175.985 175.800 0.084 0.000 1.101 94 F CA 0.467 58.537 58.000 0.116 0.000 1.251 94 F CB 1.157 40.201 39.000 0.073 0.000 1.132 94 F HN -0.283 nan 8.300 nan 0.000 0.570 95 T N 5.343 119.149 114.554 -1.247 0.000 2.956 95 T HA 0.230 4.581 4.350 0.001 0.000 0.312 95 T C 0.341 174.339 174.700 -1.169 0.000 1.151 95 T CA -0.596 60.948 62.100 -0.926 0.000 1.024 95 T CB 1.284 69.946 68.868 -0.343 0.000 1.140 95 T HN 0.800 nan 8.240 nan 0.000 0.473 96 K N 2.456 122.439 120.400 -0.695 0.000 2.362 96 K HA -0.021 4.299 4.320 0.001 0.000 0.200 96 K C 0.950 177.490 176.600 -0.101 0.000 1.046 96 K CA 0.974 57.082 56.287 -0.299 0.000 0.952 96 K CB 0.148 32.588 32.500 -0.100 0.000 0.753 96 K HN 0.518 nan 8.250 nan 0.000 0.466 97 E N 1.345 121.447 120.200 -0.164 0.000 2.208 97 E HA -0.106 4.245 4.350 0.001 0.000 0.193 97 E C 1.889 178.438 176.600 -0.084 0.000 0.988 97 E CA 1.817 58.159 56.400 -0.096 0.000 0.828 97 E CB -0.069 29.584 29.700 -0.078 0.000 0.763 97 E HN 0.669 nan 8.360 nan 0.000 0.478 98 T N -4.282 110.206 114.554 -0.110 0.000 2.964 98 T HA 0.017 4.368 4.350 0.001 0.000 0.249 98 T C 0.583 175.262 174.700 -0.035 0.000 1.000 98 T CA -0.086 61.974 62.100 -0.066 0.000 0.992 98 T CB -0.119 68.736 68.868 -0.022 0.000 1.087 98 T HN -0.009 nan 8.240 nan 0.000 0.489 99 Y N 1.261 121.383 120.300 -0.295 0.000 4.668 99 Y HA -0.135 4.416 4.550 0.001 0.000 0.234 99 Y C 0.272 176.253 175.900 0.135 0.000 1.056 99 Y CA 0.275 58.326 58.100 -0.083 0.000 2.025 99 Y CB -2.202 36.049 38.460 -0.349 0.000 1.613 99 Y HN 0.413 nan 8.280 nan 0.000 0.653 100 D N -0.449 120.015 120.400 0.107 0.000 2.344 100 D HA 0.304 4.944 4.640 0.001 0.000 0.244 100 D C 0.561 177.003 176.300 0.238 0.000 1.134 100 D CA 0.369 54.408 54.000 0.065 0.000 0.930 100 D CB 0.122 40.896 40.800 -0.043 0.000 1.175 100 D HN 0.049 nan 8.370 nan 0.000 0.437 101 F N -0.305 119.707 119.950 0.103 0.000 3.074 101 F HA -0.234 4.294 4.527 0.001 0.000 0.287 101 F C 0.527 176.240 175.800 -0.145 0.000 0.932 101 F CA 0.228 58.136 58.000 -0.152 0.000 0.995 101 F CB -1.579 37.233 39.000 -0.314 0.000 0.966 101 F HN 0.289 nan 8.300 nan 0.000 0.721 102 D N 2.097 122.536 120.400 0.065 0.000 2.608 102 D HA 0.420 5.061 4.640 0.001 0.000 0.224 102 D C 0.001 176.175 176.300 -0.210 0.000 1.123 102 D CA 0.403 54.388 54.000 -0.025 0.000 1.030 102 D CB -0.045 40.856 40.800 0.168 0.000 1.093 102 D HN 0.479 nan 8.370 nan 0.000 0.497 103 I N 0.618 120.986 120.570 -0.336 0.000 2.722 103 I HA 0.677 4.848 4.170 0.001 0.000 0.295 103 I C -1.769 174.246 176.117 -0.169 0.000 1.161 103 I CA -0.605 60.489 61.300 -0.343 0.000 1.032 103 I CB 1.745 39.302 38.000 -0.738 0.000 1.244 103 I HN 0.196 nan 8.210 nan 0.000 0.421 104 A N 5.880 128.716 122.820 0.026 0.000 2.572 104 A HA 0.815 5.135 4.320 0.001 0.000 0.295 104 A C -1.978 175.784 177.584 0.297 0.000 1.072 104 A CA -0.524 51.647 52.037 0.225 0.000 0.691 104 A CB 1.971 21.030 19.000 0.098 0.000 1.291 104 A HN 0.421 nan 8.150 nan 0.000 0.404 105 V N 1.723 121.844 119.914 0.345 0.000 2.540 105 V HA 0.537 4.658 4.120 0.001 0.000 0.302 105 V C -0.619 175.618 176.094 0.239 0.000 1.035 105 V CA -0.350 62.108 62.300 0.264 0.000 0.873 105 V CB 1.407 33.336 31.823 0.177 0.000 0.992 105 V HN 0.720 nan 8.190 nan 0.000 0.428 106 L N 4.603 125.976 121.223 0.249 0.000 2.322 106 L HA 0.666 5.007 4.340 0.001 0.000 0.281 106 L C 0.015 176.982 176.870 0.161 0.000 1.014 106 L CA -0.581 54.379 54.840 0.201 0.000 0.815 106 L CB 1.627 43.807 42.059 0.202 0.000 1.247 106 L HN 0.549 nan 8.230 nan 0.000 0.421 107 R N 3.359 123.889 120.500 0.049 0.000 2.294 107 R HA 0.592 4.933 4.340 0.001 0.000 0.319 107 R C -0.905 175.342 176.300 -0.089 0.000 0.984 107 R CA -0.581 55.400 56.100 -0.197 0.000 0.861 107 R CB 0.908 31.079 30.300 -0.215 0.000 1.104 107 R HN 0.615 nan 8.270 nan 0.000 0.451 108 L N 4.003 125.193 121.223 -0.054 0.000 2.418 108 L HA 0.215 4.556 4.340 0.001 0.000 0.265 108 L C 1.434 178.389 176.870 0.143 0.000 1.143 108 L CA -0.388 54.487 54.840 0.059 0.000 0.809 108 L CB 0.950 43.036 42.059 0.046 0.000 1.124 108 L HN 0.635 nan 8.230 nan 0.000 0.456 109 K N 0.731 121.200 120.400 0.116 0.000 2.057 109 K HA -0.056 4.264 4.320 0.001 0.000 0.206 109 K C 0.591 177.319 176.600 0.213 0.000 1.050 109 K CA 1.151 57.502 56.287 0.107 0.000 0.935 109 K CB 0.120 32.644 32.500 0.041 0.000 0.715 109 K HN 0.817 nan 8.250 nan 0.000 0.439 110 T N -0.814 113.865 114.554 0.208 0.000 2.887 110 T HA 0.522 4.873 4.350 0.001 0.000 0.288 110 T C -2.892 171.756 174.700 -0.087 0.000 1.021 110 T CA -2.455 59.727 62.100 0.137 0.000 1.000 110 T CB 2.026 70.918 68.868 0.039 0.000 1.034 110 T HN -0.113 nan 8.240 nan 0.000 0.467 111 P HA 0.371 nan 4.420 nan 0.000 0.279 111 P C -0.216 176.813 177.300 -0.451 0.000 1.239 111 P CA -0.613 61.908 63.100 -0.965 0.000 0.789 111 P CB 0.663 31.690 31.700 -1.121 0.000 0.933 112 I N 1.697 121.906 120.570 -0.603 0.000 2.648 112 I HA 0.025 4.196 4.170 0.001 0.000 0.284 112 I C 0.975 176.780 176.117 -0.520 0.000 1.153 112 I CA 0.647 61.643 61.300 -0.506 0.000 1.426 112 I CB 0.106 37.850 38.000 -0.426 0.000 1.381 112 I HN 0.221 nan 8.210 nan 0.000 0.571 113 T N 7.006 121.412 114.554 -0.246 0.000 2.728 113 T HA 0.332 4.682 4.350 0.001 0.000 0.296 113 T C -0.209 174.443 174.700 -0.080 0.000 0.940 113 T CA -0.304 61.670 62.100 -0.211 0.000 1.013 113 T CB -0.083 68.743 68.868 -0.070 0.000 0.912 113 T HN 0.069 nan 8.240 nan 0.000 0.484 114 F N 5.037 124.969 119.950 -0.030 0.000 2.443 114 F HA 0.562 5.090 4.527 0.001 0.000 0.353 114 F C 1.286 177.075 175.800 -0.018 0.000 1.101 114 F CA -0.976 57.011 58.000 -0.022 0.000 1.226 114 F CB 0.450 39.444 39.000 -0.011 0.000 1.140 114 F HN 0.539 nan 8.300 nan 0.000 0.557 115 R N 1.844 122.449 120.500 0.174 0.000 2.921 115 R HA 0.421 4.761 4.340 0.001 0.000 0.268 115 R C -1.352 174.963 176.300 0.026 0.000 1.008 115 R CA -1.153 54.992 56.100 0.075 0.000 0.876 115 R CB 1.057 31.387 30.300 0.051 0.000 1.395 115 R HN 0.539 nan 8.270 nan 0.000 0.443 116 M N 2.463 122.062 119.600 -0.001 0.000 2.284 116 M HA 0.062 4.543 4.480 0.001 0.000 0.351 116 M C -0.133 176.135 176.300 -0.052 0.000 1.443 116 M CA 1.297 56.575 55.300 -0.036 0.000 1.031 116 M CB -0.108 32.472 32.600 -0.033 0.000 1.893 116 M HN 0.748 nan 8.290 nan 0.000 0.456 117 N N 1.482 120.119 118.700 -0.105 0.000 2.965 117 N HA -0.139 4.601 4.740 0.001 0.000 0.232 117 N C -1.330 174.113 175.510 -0.111 0.000 0.913 117 N CA 0.929 53.897 53.050 -0.136 0.000 0.981 117 N CB -1.298 37.134 38.487 -0.091 0.000 1.077 117 N HN 0.468 nan 8.380 nan 0.000 0.589 118 V N 0.097 119.976 119.914 -0.058 0.000 2.419 118 V HA 0.863 4.983 4.120 0.001 0.000 0.287 118 V C -0.041 176.054 176.094 0.002 0.000 1.017 118 V CA -0.295 62.020 62.300 0.025 0.000 0.844 118 V CB 1.666 33.567 31.823 0.129 0.000 1.011 118 V HN 0.386 nan 8.190 nan 0.000 0.429 119 A N 6.571 129.300 122.820 -0.153 0.000 2.594 119 A HA 0.982 5.302 4.320 0.001 0.000 0.296 119 A C -3.311 174.113 177.584 -0.266 0.000 1.061 119 A CA -1.269 50.504 52.037 -0.441 0.000 0.689 119 A CB 2.428 21.278 19.000 -0.249 0.000 1.280 119 A HN 0.481 nan 8.150 nan 0.000 0.406 120 P HA 0.539 nan 4.420 nan 0.000 0.281 120 P C -0.176 177.173 177.300 0.081 0.000 1.249 120 P CA -0.064 62.995 63.100 -0.068 0.000 0.810 120 P CB 1.508 33.136 31.700 -0.120 0.000 1.008 121 A N 1.662 124.502 122.820 0.033 0.000 2.302 121 A HA 0.392 4.712 4.320 0.001 0.000 0.285 121 A C 0.204 177.671 177.584 -0.195 0.000 1.105 121 A CA -0.387 51.459 52.037 -0.318 0.000 0.816 121 A CB -0.167 18.550 19.000 -0.471 0.000 1.067 121 A HN 0.635 nan 8.150 nan 0.000 0.489 122 C N 1.354 120.470 119.300 -0.306 0.000 2.605 122 C HA 0.461 4.921 4.460 0.001 0.000 0.404 122 C C 0.929 175.964 174.990 0.074 0.000 1.284 122 C CA -0.292 58.619 59.018 -0.177 0.000 2.199 122 C CB -0.867 26.562 27.740 -0.517 0.000 2.647 122 C HN 0.742 nan 8.230 nan 0.000 0.604 123 L N 1.305 122.628 121.223 0.166 0.000 2.544 123 L HA 0.475 4.816 4.340 0.001 0.000 0.256 123 L C 0.382 177.443 176.870 0.319 0.000 1.097 123 L CA -0.398 54.576 54.840 0.223 0.000 0.812 123 L CB 0.530 42.681 42.059 0.154 0.000 1.440 123 L HN 0.654 nan 8.230 nan 0.000 0.496 124 E N -0.241 120.017 120.200 0.096 0.000 2.195 124 E HA 0.244 4.594 4.350 0.001 0.000 0.271 124 E C 0.069 176.720 176.600 0.084 0.000 0.923 124 E CA -0.605 55.836 56.400 0.068 0.000 0.790 124 E CB 2.418 32.127 29.700 0.015 0.000 1.155 124 E HN 0.367 nan 8.360 nan 0.000 0.402 125 R N 2.122 122.654 120.500 0.053 0.000 2.122 125 R HA -0.241 4.100 4.340 0.001 0.000 0.236 125 R C 0.912 177.208 176.300 -0.007 0.000 1.129 125 R CA 2.313 58.426 56.100 0.022 0.000 0.925 125 R CB -0.053 30.256 30.300 0.015 0.000 0.850 125 R HN 0.567 nan 8.270 nan 0.000 0.431 126 D N -0.839 119.564 120.400 0.004 0.000 2.117 126 D HA -0.196 4.445 4.640 0.001 0.000 0.197 126 D C 1.480 177.762 176.300 -0.029 0.000 0.987 126 D CA 1.171 55.159 54.000 -0.020 0.000 0.829 126 D CB -0.511 40.286 40.800 -0.004 0.000 0.961 126 D HN 0.414 nan 8.370 nan 0.000 0.460 127 W N 1.930 123.121 121.300 -0.181 0.000 2.358 127 W HA -0.092 4.569 4.660 0.001 0.000 0.303 127 W C 2.388 178.723 176.519 -0.307 0.000 1.208 127 W CA 2.189 59.382 57.345 -0.254 0.000 1.274 127 W CB -0.320 28.970 29.460 -0.283 0.000 1.138 127 W HN -0.039 nan 8.180 nan 0.000 0.515 128 A N 0.280 122.989 122.820 -0.184 0.000 1.908 128 A HA -0.252 4.068 4.320 0.001 0.000 0.218 128 A C 1.815 179.140 177.584 -0.431 0.000 1.181 128 A CA 2.087 53.899 52.037 -0.376 0.000 0.627 128 A CB -0.842 18.073 19.000 -0.141 0.000 0.818 128 A HN 0.497 nan 8.150 nan 0.000 0.445 129 E N 0.256 120.272 120.200 -0.307 0.000 2.047 129 E HA -0.098 4.253 4.350 0.001 0.000 0.191 129 E C 1.678 178.067 176.600 -0.351 0.000 0.987 129 E CA 1.222 57.440 56.400 -0.302 0.000 0.799 129 E CB -0.188 29.392 29.700 -0.200 0.000 0.752 129 E HN 0.703 nan 8.360 nan 0.000 0.449 130 S N 0.238 115.732 115.700 -0.343 0.000 2.942 130 S HA 0.076 4.547 4.470 0.001 0.000 0.244 130 S C 1.073 175.398 174.600 -0.458 0.000 1.011 130 S CA 0.164 58.163 58.200 -0.334 0.000 1.102 130 S CB -0.003 63.055 63.200 -0.236 0.000 0.812 130 S HN 0.245 nan 8.310 nan 0.000 0.486 131 M N 0.991 120.208 119.600 -0.638 0.000 2.806 131 M HA -0.265 4.215 4.480 0.001 0.000 0.148 131 M C 1.374 177.109 176.300 -0.942 0.000 0.696 131 M CA 2.199 56.911 55.300 -0.979 0.000 0.564 131 M CB -2.186 29.972 32.600 -0.737 0.000 2.074 131 M HN 0.726 nan 8.290 nan 0.000 0.263 132 T N -2.207 112.010 114.554 -0.563 0.000 3.129 132 T HA 0.141 4.491 4.350 0.001 0.000 0.251 132 T C 0.744 175.306 174.700 -0.230 0.000 1.117 132 T CA -0.044 61.834 62.100 -0.370 0.000 1.034 132 T CB -0.031 68.663 68.868 -0.289 0.000 0.968 132 T HN 0.444 nan 8.240 nan 0.000 0.526 133 Q N 1.001 120.691 119.800 -0.183 0.000 2.492 133 Q HA 0.343 4.684 4.340 0.001 0.000 0.238 133 Q C 1.735 177.804 176.000 0.116 0.000 1.045 133 Q CA 0.405 56.209 55.803 0.002 0.000 0.934 133 Q CB 0.694 29.479 28.738 0.079 0.000 1.276 133 Q HN 0.519 nan 8.270 nan 0.000 0.521 134 K N 0.732 121.190 120.400 0.098 0.000 2.057 134 K HA -0.060 4.261 4.320 0.001 0.000 0.207 134 K C 1.254 177.943 176.600 0.149 0.000 1.049 134 K CA 2.039 58.388 56.287 0.104 0.000 0.931 134 K CB -0.504 32.025 32.500 0.049 0.000 0.714 134 K HN 0.845 nan 8.250 nan 0.000 0.440 135 T N -5.058 109.561 114.554 0.109 0.000 2.841 135 T HA 0.644 4.995 4.350 0.001 0.000 0.296 135 T C 0.227 174.849 174.700 -0.129 0.000 1.166 135 T CA -0.219 61.855 62.100 -0.042 0.000 1.007 135 T CB 1.833 70.678 68.868 -0.039 0.000 1.253 135 T HN 0.603 nan 8.240 nan 0.000 0.511 136 G N -0.368 108.229 108.800 -0.340 0.000 2.818 136 G HA2 0.740 4.700 3.960 0.001 0.000 0.286 136 G HA3 0.740 4.700 3.960 0.001 0.000 0.286 136 G C -1.655 173.002 174.900 -0.404 0.000 1.364 136 G CA -1.082 43.738 45.100 -0.467 0.000 0.938 136 G HN 0.857 nan 8.290 nan 0.000 0.490 137 I N 0.153 120.467 120.570 -0.427 0.000 2.466 137 I HA 0.421 4.591 4.170 0.001 0.000 0.289 137 I C -0.394 175.603 176.117 -0.201 0.000 1.026 137 I CA -0.921 60.267 61.300 -0.187 0.000 1.078 137 I CB 2.157 40.167 38.000 0.016 0.000 1.249 137 I HN 0.304 nan 8.210 nan 0.000 0.429 138 V N 6.279 126.151 119.914 -0.069 0.000 2.630 138 V HA 0.828 4.949 4.120 0.001 0.000 0.305 138 V C -0.223 175.914 176.094 0.072 0.000 1.046 138 V CA 0.086 62.434 62.300 0.080 0.000 0.934 138 V CB 1.960 33.937 31.823 0.257 0.000 1.003 138 V HN 0.892 nan 8.190 nan 0.000 0.451 139 S N 3.747 119.502 115.700 0.092 0.000 2.651 139 S HA 1.042 5.513 4.470 0.001 0.000 0.279 139 S C -0.338 174.277 174.600 0.025 0.000 1.148 139 S CA -0.202 58.014 58.200 0.028 0.000 0.837 139 S CB 1.763 64.971 63.200 0.012 0.000 1.138 139 S HN 2.038 nan 8.310 nan 0.000 0.478 140 G N -0.517 108.246 108.800 -0.062 0.000 2.321 140 G HA2 0.410 4.370 3.960 0.001 0.000 0.298 140 G HA3 0.410 4.370 3.960 0.001 0.000 0.298 140 G C -1.205 173.608 174.900 -0.145 0.000 1.385 140 G CA -0.875 44.207 45.100 -0.031 0.000 0.856 140 G HN 0.562 nan 8.290 nan 0.000 0.584 141 F N 1.556 121.500 119.950 -0.011 0.000 2.641 141 F HA 0.393 4.920 4.527 0.001 0.000 0.302 141 F C 1.890 177.689 175.800 -0.003 0.000 1.098 141 F CA 0.331 58.325 58.000 -0.011 0.000 1.318 141 F CB 0.681 39.670 39.000 -0.018 0.000 1.035 141 F HN 0.665 nan 8.300 nan 0.000 0.551 142 G N 0.323 109.202 108.800 0.131 0.000 2.631 142 G HA2 0.203 4.164 3.960 0.001 0.000 0.271 142 G HA3 0.203 4.164 3.960 0.001 0.000 0.271 142 G C -0.060 174.875 174.900 0.059 0.000 1.302 142 G CA -0.737 44.417 45.100 0.091 0.000 1.002 142 G HN 0.162 nan 8.290 nan 0.000 0.519 143 R N -0.988 119.542 120.500 0.050 0.000 2.585 143 R HA 0.138 4.478 4.340 0.001 0.000 0.275 143 R C 1.750 178.035 176.300 -0.025 0.000 1.018 143 R CA 0.838 56.958 56.100 0.033 0.000 1.072 143 R CB 0.416 30.745 30.300 0.050 0.000 0.953 143 R HN 0.666 nan 8.270 nan 0.000 0.419 144 T N -1.322 113.187 114.554 -0.075 0.000 3.100 144 T HA 0.063 4.414 4.350 0.001 0.000 0.253 144 T C 0.029 174.356 174.700 -0.620 0.000 1.118 144 T CA 0.279 62.215 62.100 -0.272 0.000 1.058 144 T CB -0.045 68.674 68.868 -0.249 0.000 0.953 144 T HN 0.643 nan 8.240 nan 0.000 0.515 145 H N -0.892 118.190 119.070 0.020 0.000 2.996 145 H HA 0.433 4.990 4.556 0.001 0.000 0.368 145 H C 0.682 176.021 175.328 0.018 0.000 1.185 145 H CA -0.803 55.254 56.048 0.016 0.000 1.160 145 H CB 1.738 31.508 29.762 0.014 0.000 1.820 145 H HN -0.015 nan 8.280 nan 0.000 0.547 146 E N 1.172 121.448 120.200 0.126 0.000 2.114 146 E HA -0.191 4.160 4.350 0.001 0.000 0.199 146 E C 0.012 176.658 176.600 0.076 0.000 1.008 146 E CA 1.545 57.990 56.400 0.075 0.000 0.810 146 E CB 0.328 30.062 29.700 0.057 0.000 0.739 146 E HN 0.330 nan 8.360 nan 0.000 0.456 150 R N -0.168 120.383 120.500 0.085 0.000 2.553 150 R HA 0.791 5.131 4.340 0.001 0.000 0.263 150 R C 0.367 176.714 176.300 0.078 0.000 1.066 150 R CA -0.653 55.492 56.100 0.074 0.000 1.135 150 R CB -0.047 30.293 30.300 0.066 0.000 1.148 150 R HN 0.697 nan 8.270 nan 0.000 0.558 151 Q N 0.928 120.777 119.800 0.081 0.000 2.330 151 Q HA 0.089 4.430 4.340 0.001 0.000 0.279 151 Q C 0.111 176.173 176.000 0.103 0.000 1.024 151 Q CA 0.290 56.150 55.803 0.096 0.000 0.900 151 Q CB 1.174 29.970 28.738 0.098 0.000 1.221 151 Q HN 0.750 nan 8.270 nan 0.000 0.396 152 S N 0.925 116.694 115.700 0.116 0.000 2.572 152 S HA 0.054 4.525 4.470 0.001 0.000 0.279 152 S C 1.186 175.903 174.600 0.195 0.000 1.341 152 S CA 0.230 58.498 58.200 0.113 0.000 1.043 152 S CB 0.477 63.714 63.200 0.062 0.000 0.887 152 S HN 0.688 nan 8.310 nan 0.000 0.516 153 T N 2.220 116.867 114.554 0.155 0.000 3.065 153 T HA 0.286 4.636 4.350 0.001 0.000 0.252 153 T C 0.548 175.399 174.700 0.251 0.000 1.099 153 T CA -0.060 62.153 62.100 0.188 0.000 1.063 153 T CB 0.043 68.973 68.868 0.105 0.000 0.948 153 T HN 0.403 nan 8.240 nan 0.000 0.506 154 R N 1.205 121.784 120.500 0.131 0.000 2.514 154 R HA 0.503 4.844 4.340 0.001 0.000 0.301 154 R C -0.936 175.179 176.300 -0.308 0.000 0.962 154 R CA -1.116 54.975 56.100 -0.015 0.000 0.882 154 R CB 1.731 32.009 30.300 -0.037 0.000 1.143 154 R HN 0.231 nan 8.270 nan 0.000 0.452 155 L N 3.128 123.975 121.223 -0.627 0.000 2.418 155 L HA 0.193 4.533 4.340 0.001 0.000 0.274 155 L C -0.296 176.306 176.870 -0.448 0.000 1.135 155 L CA 0.784 55.035 54.840 -0.980 0.000 0.870 155 L CB 0.131 41.644 42.059 -0.910 0.000 1.154 155 L HN 0.429 nan 8.230 nan 0.000 0.462 156 K N 5.452 125.635 120.400 -0.361 0.000 2.295 156 K HA 0.787 5.107 4.320 0.001 0.000 0.239 156 K C -0.827 175.684 176.600 -0.148 0.000 0.991 156 K CA -0.820 55.348 56.287 -0.199 0.000 0.845 156 K CB 2.001 34.416 32.500 -0.140 0.000 1.197 156 K HN 0.724 nan 8.250 nan 0.000 0.441 157 M N 0.205 119.748 119.600 -0.096 0.000 2.593 157 M HA 0.675 5.155 4.480 0.001 0.000 0.290 157 M C -1.715 174.567 176.300 -0.030 0.000 1.244 157 M CA -1.101 54.167 55.300 -0.053 0.000 0.857 157 M CB 1.913 34.483 32.600 -0.051 0.000 1.738 157 M HN 0.424 nan 8.290 nan 0.000 0.461 158 L N 0.959 122.176 121.223 -0.009 0.000 2.543 158 L HA 0.521 4.862 4.340 0.001 0.000 0.265 158 L C -1.256 175.611 176.870 -0.005 0.000 0.945 158 L CA -0.062 54.777 54.840 -0.002 0.000 0.869 158 L CB 2.341 44.406 42.059 0.011 0.000 1.294 158 L HN 0.969 nan 8.230 nan 0.000 0.405 159 E N 3.624 123.820 120.200 -0.006 0.000 2.290 159 E HA 0.510 4.860 4.350 0.001 0.000 0.277 159 E C -1.106 175.483 176.600 -0.017 0.000 1.035 159 E CA -0.459 55.929 56.400 -0.020 0.000 0.873 159 E CB 0.877 30.574 29.700 -0.004 0.000 1.029 159 E HN 0.526 nan 8.360 nan 0.000 0.419 160 V N 2.597 122.481 119.914 -0.051 0.000 2.531 160 V HA 0.540 4.660 4.120 0.001 0.000 0.301 160 V C -2.605 173.449 176.094 -0.067 0.000 1.034 160 V CA -2.813 59.474 62.300 -0.021 0.000 0.865 160 V CB 1.228 33.074 31.823 0.038 0.000 0.995 160 V HN 0.600 nan 8.190 nan 0.000 0.424 161 P HA 0.238 nan 4.420 nan 0.000 0.269 161 P C -0.950 176.333 177.300 -0.028 0.000 1.209 161 P CA 0.145 63.239 63.100 -0.010 0.000 0.776 161 P CB 0.151 31.871 31.700 0.034 0.000 0.876 162 Y N 0.938 121.244 120.300 0.010 0.000 2.425 162 Y HA 0.147 4.698 4.550 0.001 0.000 0.331 162 Y C 0.741 176.600 175.900 -0.069 0.000 1.157 162 Y CA 0.447 58.537 58.100 -0.016 0.000 1.372 162 Y CB 0.297 38.712 38.460 -0.075 0.000 1.253 162 Y HN 0.056 nan 8.280 nan 0.000 0.536 163 V N 3.955 123.906 119.914 0.063 0.000 2.427 163 V HA 0.086 4.207 4.120 0.001 0.000 0.286 163 V C -0.244 175.803 176.094 -0.078 0.000 1.034 163 V CA -1.302 60.913 62.300 -0.141 0.000 0.893 163 V CB 1.536 33.039 31.823 -0.533 0.000 0.982 163 V HN 0.777 nan 8.190 nan 0.000 0.452 164 D N 3.401 123.751 120.400 -0.082 0.000 2.533 164 D HA -0.052 4.588 4.640 0.001 0.000 0.236 164 D C 1.312 177.581 176.300 -0.052 0.000 1.137 164 D CA 0.241 54.208 54.000 -0.056 0.000 0.867 164 D CB 0.655 41.431 40.800 -0.041 0.000 1.170 164 D HN 0.505 nan 8.370 nan 0.000 0.474 165 R N 3.280 123.760 120.500 -0.033 0.000 2.117 165 R HA -0.237 4.104 4.340 0.001 0.000 0.243 165 R C 1.894 178.195 176.300 0.002 0.000 1.143 165 R CA 1.790 57.884 56.100 -0.010 0.000 0.968 165 R CB -0.224 30.069 30.300 -0.013 0.000 0.863 165 R HN 0.681 nan 8.270 nan 0.000 0.444 166 N N -0.551 118.148 118.700 -0.001 0.000 2.106 166 N HA -0.123 4.618 4.740 0.001 0.000 0.188 166 N C 1.324 176.850 175.510 0.027 0.000 1.029 166 N CA 1.755 54.813 53.050 0.013 0.000 0.848 166 N CB 0.003 38.494 38.487 0.007 0.000 1.007 166 N HN 0.162 nan 8.380 nan 0.000 0.423 167 S N 0.442 116.154 115.700 0.020 0.000 2.383 167 S HA -0.154 4.317 4.470 0.001 0.000 0.229 167 S C 2.285 176.939 174.600 0.090 0.000 1.030 167 S CA 1.025 59.257 58.200 0.053 0.000 1.002 167 S CB -0.736 62.480 63.200 0.027 0.000 0.829 167 S HN 0.572 nan 8.310 nan 0.000 0.467 168 c N 2.291 120.902 118.600 0.018 0.000 2.413 168 c HA -0.086 4.484 4.570 0.001 0.000 0.277 168 c C 2.500 176.658 174.090 0.114 0.000 1.228 168 c CA 1.095 57.452 56.329 0.047 0.000 1.731 168 c CB -1.108 41.394 42.510 -0.014 0.000 2.042 168 c HN 0.542 nan 8.230 nan 0.000 0.468 169 K N 0.143 120.593 120.400 0.084 0.000 2.057 169 K HA -0.060 4.261 4.320 0.001 0.000 0.206 169 K C 1.945 178.601 176.600 0.094 0.000 1.050 169 K CA 1.360 57.703 56.287 0.093 0.000 0.935 169 K CB -0.324 32.217 32.500 0.068 0.000 0.715 169 K HN 0.507 nan 8.250 nan 0.000 0.439 170 L N 1.153 122.426 121.223 0.083 0.000 2.083 170 L HA -0.214 4.126 4.340 0.001 0.000 0.209 170 L C 2.569 179.492 176.870 0.088 0.000 1.083 170 L CA 1.439 56.323 54.840 0.073 0.000 0.752 170 L CB -0.476 41.622 42.059 0.066 0.000 0.899 170 L HN 0.290 nan 8.230 nan 0.000 0.433 171 S N -2.143 113.638 115.700 0.135 0.000 2.423 171 S HA -0.088 4.383 4.470 0.001 0.000 0.231 171 S C 1.175 175.842 174.600 0.110 0.000 1.014 171 S CA 0.580 58.861 58.200 0.135 0.000 0.965 171 S CB -0.171 63.184 63.200 0.258 0.000 0.785 171 S HN 0.286 nan 8.310 nan 0.000 0.495 172 S N -0.108 115.676 115.700 0.140 0.000 2.525 172 S HA 0.550 5.021 4.470 0.001 0.000 0.290 172 S C 0.889 175.550 174.600 0.102 0.000 1.152 172 S CA -0.534 57.777 58.200 0.185 0.000 1.072 172 S CB 1.586 64.966 63.200 0.300 0.000 1.027 172 S HN 0.383 nan 8.310 nan 0.000 0.500 173 S N 3.136 118.858 115.700 0.037 0.000 2.395 173 S HA 0.149 4.620 4.470 0.001 0.000 0.225 173 S C 0.147 174.538 174.600 -0.349 0.000 1.027 173 S CA 0.722 58.775 58.200 -0.245 0.000 0.965 173 S CB -0.295 62.599 63.200 -0.510 0.000 0.812 173 S HN 0.674 nan 8.310 nan 0.000 0.482 174 F N 0.925 120.917 119.950 0.071 0.000 2.378 174 F HA 0.457 4.985 4.527 0.001 0.000 0.325 174 F C 0.316 176.176 175.800 0.100 0.000 1.097 174 F CA -1.326 56.686 58.000 0.019 0.000 1.079 174 F CB 0.216 39.118 39.000 -0.164 0.000 1.240 174 F HN -0.114 nan 8.300 nan 0.000 0.519 175 I N 3.513 124.227 120.570 0.239 0.000 2.517 175 I HA 0.018 4.189 4.170 0.001 0.000 0.285 175 I C -0.315 175.951 176.117 0.248 0.000 1.106 175 I CA 0.170 61.578 61.300 0.180 0.000 1.402 175 I CB 0.024 38.088 38.000 0.107 0.000 1.399 175 I HN 0.190 nan 8.210 nan 0.000 0.535 176 I N 6.781 127.489 120.570 0.230 0.000 2.294 176 I HA 0.105 4.276 4.170 0.001 0.000 0.295 176 I C 1.036 177.233 176.117 0.134 0.000 1.098 176 I CA -0.191 61.243 61.300 0.222 0.000 1.277 176 I CB -0.113 37.988 38.000 0.169 0.000 1.434 176 I HN 0.595 nan 8.210 nan 0.000 0.498 177 T N 2.683 117.307 114.554 0.117 0.000 2.754 177 T HA 0.139 4.489 4.350 0.001 0.000 0.286 177 T C 0.948 175.662 174.700 0.023 0.000 0.997 177 T CA -0.317 61.807 62.100 0.041 0.000 0.982 177 T CB 1.106 69.961 68.868 -0.021 0.000 1.027 177 T HN 0.572 nan 8.240 nan 0.000 0.529 178 Q N 0.135 119.922 119.800 -0.021 0.000 2.436 178 Q HA -0.027 4.314 4.340 0.001 0.000 0.209 178 Q C 1.318 177.296 176.000 -0.037 0.000 0.965 178 Q CA 0.608 56.395 55.803 -0.027 0.000 0.910 178 Q CB -0.088 28.621 28.738 -0.047 0.000 0.980 178 Q HN 0.580 nan 8.270 nan 0.000 0.491 179 N N -0.174 118.485 118.700 -0.069 0.000 2.398 179 N HA 0.092 4.833 4.740 0.001 0.000 0.188 179 N C 0.059 175.646 175.510 0.127 0.000 1.122 179 N CA 0.537 53.584 53.050 -0.004 0.000 0.866 179 N CB 0.382 38.819 38.487 -0.084 0.000 0.970 179 N HN 0.252 nan 8.380 nan 0.000 0.462 180 M N 0.046 119.712 119.600 0.109 0.000 2.662 180 M HA 0.491 4.972 4.480 0.001 0.000 0.310 180 M C -0.991 175.414 176.300 0.175 0.000 1.204 180 M CA -1.090 54.276 55.300 0.110 0.000 0.891 180 M CB 2.394 35.050 32.600 0.093 0.000 1.732 180 M HN -0.064 nan 8.290 nan 0.000 0.467 181 F N -1.242 118.728 119.950 0.032 0.000 2.626 181 F HA 0.806 5.333 4.527 0.001 0.000 0.311 181 F C -1.578 174.238 175.800 0.028 0.000 1.088 181 F CA -1.257 56.752 58.000 0.016 0.000 0.949 181 F CB 0.834 39.842 39.000 0.013 0.000 1.322 181 F HN 0.500 nan 8.300 nan 0.000 0.461 182 c N 2.451 121.146 118.600 0.160 0.000 2.370 182 c HA 0.966 5.536 4.570 0.001 0.000 0.354 182 c C 0.091 174.270 174.090 0.150 0.000 1.218 182 c CA 0.175 56.527 56.329 0.038 0.000 2.154 182 c CB 0.348 42.788 42.510 -0.116 0.000 2.391 182 c HN 1.087 nan 8.230 nan 0.000 0.540 183 A N 2.277 125.182 122.820 0.141 0.000 2.547 183 A HA 0.941 5.262 4.320 0.001 0.000 0.297 183 A C -0.239 177.475 177.584 0.215 0.000 1.056 183 A CA 0.394 52.505 52.037 0.123 0.000 0.688 183 A CB 1.152 20.181 19.000 0.048 0.000 1.282 183 A HN 1.977 nan 8.150 nan 0.000 0.400 184 G N -0.080 108.829 108.800 0.183 0.000 2.347 184 G HA2 0.461 4.422 3.960 0.001 0.000 0.224 184 G HA3 0.461 4.422 3.960 0.001 0.000 0.224 184 G C 1.056 176.138 174.900 0.305 0.000 1.318 184 G CA 1.004 46.266 45.100 0.270 0.000 1.016 184 G HN 2.354 nan 8.290 nan 0.000 0.469 185 T N -0.748 113.815 114.554 0.016 0.000 2.850 185 T HA -0.422 3.928 4.350 0.001 0.000 0.232 185 T C 1.286 175.990 174.700 0.007 0.000 1.186 185 T CA 2.749 64.853 62.100 0.006 0.000 1.104 185 T CB -0.969 67.909 68.868 0.016 0.000 0.792 185 T HN 1.094 nan 8.240 nan 0.000 0.505 186 K N 2.705 123.118 120.400 0.021 0.000 2.466 186 K HA -0.013 4.308 4.320 0.001 0.000 0.278 186 K C 0.292 176.902 176.600 0.016 0.000 1.048 186 K CA 0.299 56.599 56.287 0.022 0.000 1.088 186 K CB 0.131 32.650 32.500 0.031 0.000 0.884 186 K HN 0.569 nan 8.250 nan 0.000 0.478 187 Q N 4.229 124.037 119.800 0.013 0.000 3.207 187 Q HA 0.070 4.410 4.340 0.001 0.000 0.335 187 Q C -1.005 175.002 176.000 0.012 0.000 1.374 187 Q CA 0.253 56.062 55.803 0.011 0.000 1.023 187 Q CB 0.329 29.076 28.738 0.015 0.000 1.576 187 Q HN 0.512 nan 8.270 nan 0.000 0.515 188 E N 0.998 121.206 120.200 0.013 0.000 2.263 188 E HA 0.394 4.745 4.350 0.001 0.000 0.268 188 E C -1.200 175.413 176.600 0.022 0.000 0.884 188 E CA -0.427 55.979 56.400 0.010 0.000 0.766 188 E CB 1.925 31.632 29.700 0.012 0.000 1.196 188 E HN 0.143 nan 8.360 nan 0.000 0.416 189 D N 0.404 120.814 120.400 0.015 0.000 2.738 189 D HA 0.388 5.029 4.640 0.001 0.000 0.308 189 D C -1.276 175.036 176.300 0.021 0.000 1.311 189 D CA -0.428 53.592 54.000 0.033 0.000 0.799 189 D CB 1.772 42.587 40.800 0.026 0.000 1.332 189 D HN 0.454 nan 8.370 nan 0.000 0.441 190 A N -0.082 122.756 122.820 0.030 0.000 2.296 190 A HA 0.610 4.931 4.320 0.001 0.000 0.264 190 A C 0.038 177.615 177.584 -0.011 0.000 1.097 190 A CA -0.107 51.939 52.037 0.014 0.000 0.811 190 A CB 0.678 19.684 19.000 0.009 0.000 1.072 190 A HN 0.580 nan 8.150 nan 0.000 0.495 191 c N -1.195 117.405 118.600 -0.000 0.000 3.335 191 c HA 0.533 5.103 4.570 0.001 0.000 0.356 191 c C -0.146 173.965 174.090 0.034 0.000 1.570 191 c CA -0.489 55.846 56.329 0.010 0.000 1.271 191 c CB 0.992 43.508 42.510 0.010 0.000 1.873 191 c HN 1.028 nan 8.230 nan 0.000 0.439 192 Q N 0.407 120.238 119.800 0.051 0.000 2.283 192 Q HA 0.370 4.711 4.340 0.001 0.000 0.301 192 Q C 1.131 177.186 176.000 0.091 0.000 1.063 192 Q CA 1.917 57.770 55.803 0.083 0.000 0.952 192 Q CB 0.254 29.040 28.738 0.080 0.000 1.166 192 Q HN 1.547 nan 8.270 nan 0.000 0.381 193 G N 3.677 112.545 108.800 0.114 0.000 2.258 193 G HA2 -0.231 3.730 3.960 0.001 0.000 0.233 193 G HA3 -0.231 3.730 3.960 0.001 0.000 0.233 193 G C 0.436 175.386 174.900 0.083 0.000 1.006 193 G CA 0.246 45.409 45.100 0.105 0.000 0.620 193 G HN 0.747 nan 8.290 nan 0.000 0.511 194 D N 1.144 121.590 120.400 0.076 0.000 2.323 194 D HA 0.169 4.809 4.640 0.001 0.000 0.209 194 D C 1.419 177.755 176.300 0.059 0.000 0.973 194 D CA 0.805 54.846 54.000 0.067 0.000 0.874 194 D CB -0.005 40.827 40.800 0.052 0.000 0.930 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.459 115.284 115.700 0.072 0.000 2.573 195 S HA 0.252 4.723 4.470 0.001 0.000 0.297 195 S C 1.582 176.173 174.600 -0.014 0.000 1.280 195 S CA 0.819 59.069 58.200 0.084 0.000 1.061 195 S CB 0.816 64.147 63.200 0.218 0.000 0.812 195 S HN 0.478 nan 8.310 nan 0.000 0.500 196 G N 2.293 111.083 108.800 -0.017 0.000 2.267 196 G HA2 -0.213 3.748 3.960 0.001 0.000 0.257 196 G HA3 -0.213 3.748 3.960 0.001 0.000 0.257 196 G C 0.478 175.396 174.900 0.031 0.000 0.998 196 G CA 0.072 45.147 45.100 -0.042 0.000 0.620 196 G HN 1.137 nan 8.290 nan 0.000 0.529 197 G N 0.510 109.350 108.800 0.066 0.000 2.653 197 G HA2 0.564 4.524 3.960 0.001 0.000 0.265 197 G HA3 0.564 4.524 3.960 0.001 0.000 0.265 197 G C -2.261 172.746 174.900 0.178 0.000 1.237 197 G CA -0.371 44.799 45.100 0.117 0.000 0.946 197 G HN 0.309 nan 8.290 nan 0.000 0.522 198 P HA 0.167 nan 4.420 nan 0.000 0.279 198 P C -0.757 176.697 177.300 0.257 0.000 1.239 198 P CA -0.123 63.112 63.100 0.225 0.000 0.789 198 P CB 0.957 32.803 31.700 0.243 0.000 0.933 199 H N 3.091 122.253 119.070 0.153 0.000 2.708 199 H HA 0.428 4.984 4.556 0.001 0.000 0.320 199 H C -1.178 174.187 175.328 0.061 0.000 0.991 199 H CA -0.720 55.362 56.048 0.056 0.000 1.243 199 H CB 0.912 30.597 29.762 -0.129 0.000 1.446 199 H HN 0.171 nan 8.280 nan 0.000 0.502 200 V N 2.903 122.741 119.914 -0.127 0.000 2.715 200 V HA 0.654 4.775 4.120 0.001 0.000 0.310 200 V C -0.147 175.906 176.094 -0.068 0.000 1.054 200 V CA -0.719 61.559 62.300 -0.036 0.000 0.928 200 V CB 1.780 33.560 31.823 -0.071 0.000 1.007 200 V HN 0.716 nan 8.190 nan 0.000 0.437 201 T N 3.455 118.051 114.554 0.070 0.000 2.812 201 T HA 0.521 4.872 4.350 0.001 0.000 0.282 201 T C -0.270 174.473 174.700 0.071 0.000 0.990 201 T CA -0.438 61.708 62.100 0.077 0.000 0.960 201 T CB 1.334 70.290 68.868 0.148 0.000 0.948 201 T HN 0.932 nan 8.240 nan 0.000 0.438 202 R N 2.525 122.971 120.500 -0.090 0.000 2.340 202 R HA 0.510 4.851 4.340 0.001 0.000 0.300 202 R C -1.419 174.890 176.300 0.015 0.000 1.069 202 R CA -0.391 55.506 56.100 -0.338 0.000 0.984 202 R CB 0.351 30.291 30.300 -0.599 0.000 1.003 202 R HN 0.560 nan 8.270 nan 0.000 0.459 203 F N 4.724 124.672 119.950 -0.003 0.000 2.612 203 F HA 0.271 4.799 4.527 0.001 0.000 0.332 203 F C -0.636 175.238 175.800 0.124 0.000 1.167 203 F CA -0.718 57.353 58.000 0.117 0.000 0.970 203 F CB 1.085 40.252 39.000 0.278 0.000 1.234 203 F HN 0.693 nan 8.300 nan 0.000 0.453 204 K N 4.998 125.089 120.400 -0.516 0.000 3.278 204 K HA -0.279 4.041 4.320 0.001 0.000 0.270 204 K C -0.245 176.287 176.600 -0.113 0.000 0.955 204 K CA 1.263 57.365 56.287 -0.309 0.000 0.723 204 K CB -1.185 31.152 32.500 -0.271 0.000 1.382 204 K HN 0.918 nan 8.250 nan 0.000 0.461 205 D N -1.927 118.393 120.400 -0.133 0.000 3.079 205 D HA -0.134 4.507 4.640 0.001 0.000 0.214 205 D C -0.740 175.541 176.300 -0.032 0.000 1.145 205 D CA 2.136 56.095 54.000 -0.067 0.000 0.958 205 D CB -0.438 40.365 40.800 0.007 0.000 1.117 205 D HN 0.495 nan 8.370 nan 0.000 0.416 206 T N 0.108 114.610 114.554 -0.087 0.000 2.812 206 T HA 0.482 4.832 4.350 0.001 0.000 0.282 206 T C -0.544 173.991 174.700 -0.276 0.000 0.990 206 T CA -0.486 61.551 62.100 -0.105 0.000 0.960 206 T CB 0.902 69.729 68.868 -0.069 0.000 0.948 206 T HN -0.068 nan 8.240 nan 0.000 0.438 207 Y N 2.271 122.363 120.300 -0.347 0.000 2.341 207 Y HA 0.545 5.095 4.550 0.001 0.000 0.340 207 Y C -0.292 175.226 175.900 -0.636 0.000 0.997 207 Y CA -1.054 56.793 58.100 -0.421 0.000 1.149 207 Y CB 0.530 38.589 38.460 -0.669 0.000 1.171 207 Y HN 0.541 nan 8.280 nan 0.000 0.494 208 F N 1.996 121.908 119.950 -0.064 0.000 2.469 208 F HA 0.422 4.950 4.527 0.001 0.000 0.332 208 F C -0.023 175.747 175.800 -0.050 0.000 1.103 208 F CA -1.238 56.743 58.000 -0.032 0.000 0.979 208 F CB 1.353 40.409 39.000 0.094 0.000 1.137 208 F HN 0.144 nan 8.300 nan 0.000 0.463 209 V N 3.733 123.709 119.914 0.104 0.000 2.439 209 V HA 0.167 4.287 4.120 0.001 0.000 0.271 209 V C 0.581 176.800 176.094 0.208 0.000 1.040 209 V CA 0.691 63.058 62.300 0.111 0.000 1.002 209 V CB 0.558 32.425 31.823 0.072 0.000 1.000 209 V HN 1.022 nan 8.190 nan 0.000 0.477 210 T N 2.864 117.578 114.554 0.265 0.000 2.955 210 T HA 0.467 4.818 4.350 0.001 0.000 0.251 210 T C 0.644 175.573 174.700 0.382 0.000 1.002 210 T CA 0.391 62.657 62.100 0.276 0.000 0.970 210 T CB 0.549 69.583 68.868 0.277 0.000 1.091 210 T HN 1.044 nan 8.240 nan 0.000 0.495 211 G N 0.552 109.619 108.800 0.446 0.000 2.690 211 G HA2 0.675 4.636 3.960 0.001 0.000 0.291 211 G HA3 0.675 4.636 3.960 0.001 0.000 0.291 211 G C -1.887 173.224 174.900 0.350 0.000 1.403 211 G CA -1.023 44.334 45.100 0.429 0.000 0.864 211 G HN 0.323 nan 8.290 nan 0.000 0.480 212 I N 0.989 121.734 120.570 0.291 0.000 2.418 212 I HA 0.243 4.413 4.170 0.001 0.000 0.287 212 I C 0.114 176.335 176.117 0.172 0.000 1.008 212 I CA -0.996 60.432 61.300 0.213 0.000 1.104 212 I CB 2.146 40.213 38.000 0.112 0.000 1.264 212 I HN 0.140 nan 8.210 nan 0.000 0.438 213 V N 5.327 125.334 119.914 0.155 0.000 2.506 213 V HA -0.084 4.037 4.120 0.001 0.000 0.296 213 V C 0.998 177.051 176.094 -0.068 0.000 1.004 213 V CA 0.776 63.001 62.300 -0.125 0.000 1.150 213 V CB 0.622 32.428 31.823 -0.028 0.000 0.911 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.293 120.883 115.700 -0.183 0.000 2.738 214 S HA 0.326 4.797 4.470 0.001 0.000 0.216 214 S C 0.109 174.850 174.600 0.236 0.000 0.968 214 S CA 0.202 58.480 58.200 0.129 0.000 0.879 214 S CB 0.439 63.729 63.200 0.151 0.000 0.837 214 S HN 0.897 nan 8.310 nan 0.000 0.622 215 W N -0.607 120.596 121.300 -0.161 0.000 2.895 215 W HA 0.617 5.277 4.660 0.001 0.000 0.377 215 W C -0.635 175.745 176.519 -0.232 0.000 1.191 215 W CA -0.573 56.636 57.345 -0.225 0.000 1.179 215 W CB 0.326 29.544 29.460 -0.403 0.000 1.469 215 W HN 0.500 nan 8.180 nan 0.000 0.577 216 G N 0.163 108.999 108.800 0.060 0.000 2.547 216 G HA2 0.416 4.377 3.960 0.001 0.000 0.291 216 G HA3 0.416 4.377 3.960 0.001 0.000 0.291 216 G C -2.128 172.863 174.900 0.152 0.000 1.471 216 G CA -0.960 44.109 45.100 -0.053 0.000 0.798 216 G HN 0.398 nan 8.290 nan 0.000 0.504 217 E N 0.701 120.988 120.200 0.144 0.000 1.963 217 E HA 0.467 4.818 4.350 0.001 0.000 0.274 217 E C 0.866 177.504 176.600 0.063 0.000 1.061 217 E CA 0.650 57.141 56.400 0.153 0.000 0.847 217 E CB 0.929 30.756 29.700 0.212 0.000 1.083 217 E HN 1.376 nan 8.360 nan 0.000 0.402 221 A N 1.336 124.148 122.820 -0.014 0.000 2.829 221 A HA -0.243 4.077 4.320 0.001 0.000 0.267 221 A C 1.128 178.696 177.584 -0.028 0.000 1.370 221 A CA 2.044 54.072 52.037 -0.014 0.000 0.900 221 A CB -1.428 17.573 19.000 0.000 0.000 1.044 221 A HN 0.930 nan 8.150 nan 0.000 0.691 222 R N -1.234 119.242 120.500 -0.041 0.000 2.212 222 R HA 0.307 4.647 4.340 0.001 0.000 0.095 222 R C 1.990 178.234 176.300 -0.093 0.000 0.528 222 R CA 0.502 56.573 56.100 -0.050 0.000 1.881 222 R CB -0.583 29.693 30.300 -0.040 0.000 0.492 222 R HN 1.347 nan 8.270 nan 0.000 0.693 223 G N 0.955 109.638 108.800 -0.195 0.000 2.340 223 G HA2 -0.323 3.638 3.960 0.001 0.000 0.302 223 G HA3 -0.323 3.638 3.960 0.001 0.000 0.302 223 G C -0.017 174.633 174.900 -0.416 0.000 1.027 223 G CA 1.408 46.367 45.100 -0.236 0.000 0.695 223 G HN 0.236 nan 8.290 nan 0.000 0.541 224 K N -1.226 118.871 120.400 -0.506 0.000 2.295 224 K HA 0.717 5.038 4.320 0.001 0.000 0.239 224 K C -0.909 175.239 176.600 -0.754 0.000 0.991 224 K CA -0.714 55.278 56.287 -0.492 0.000 0.845 224 K CB 1.680 34.072 32.500 -0.181 0.000 1.197 224 K HN 0.136 nan 8.250 nan 0.000 0.441 225 Y N -1.567 118.705 120.300 -0.047 0.000 2.638 225 Y HA 0.410 4.961 4.550 0.001 0.000 0.339 225 Y C 0.663 176.466 175.900 -0.162 0.000 1.084 225 Y CA -1.179 56.882 58.100 -0.065 0.000 1.068 225 Y CB 1.438 39.874 38.460 -0.040 0.000 1.294 225 Y HN 0.695 nan 8.280 nan 0.000 0.480 226 G N 1.804 110.630 108.800 0.044 0.000 2.403 226 G HA2 0.487 4.448 3.960 0.001 0.000 0.259 226 G HA3 0.487 4.448 3.960 0.001 0.000 0.259 226 G C -0.837 173.805 174.900 -0.430 0.000 1.244 226 G CA -0.306 44.658 45.100 -0.227 0.000 0.849 226 G HN 0.335 nan 8.290 nan 0.000 0.532 227 I N 1.882 121.956 120.570 -0.827 0.000 2.354 227 I HA 0.363 4.533 4.170 0.001 0.000 0.292 227 I C -0.833 174.687 176.117 -0.994 0.000 0.989 227 I CA -1.174 59.568 61.300 -0.930 0.000 1.188 227 I CB 1.043 38.104 38.000 -1.565 0.000 1.342 227 I HN 0.363 nan 8.210 nan 0.000 0.457 228 Y N 2.726 122.593 120.300 -0.722 0.000 2.485 228 Y HA 0.384 4.935 4.550 0.001 0.000 0.345 228 Y C 0.825 176.458 175.900 -0.445 0.000 0.998 228 Y CA -0.790 56.899 58.100 -0.685 0.000 1.059 228 Y CB 1.752 39.400 38.460 -1.354 0.000 1.234 228 Y HN 0.407 nan 8.280 nan 0.000 0.461 229 T N 2.677 117.220 114.554 -0.020 0.000 2.814 229 T HA 0.104 4.454 4.350 0.001 0.000 0.297 229 T C -0.100 174.757 174.700 0.261 0.000 0.956 229 T CA -0.605 61.559 62.100 0.108 0.000 1.123 229 T CB 0.115 69.014 68.868 0.052 0.000 0.902 229 T HN 0.363 nan 8.240 nan 0.000 0.528 230 K N 3.773 124.401 120.400 0.381 0.000 2.315 230 K HA 0.179 4.500 4.320 0.001 0.000 0.291 230 K C 1.104 177.947 176.600 0.403 0.000 1.074 230 K CA -0.324 56.245 56.287 0.470 0.000 0.936 230 K CB 0.082 32.789 32.500 0.345 0.000 1.049 230 K HN 0.361 nan 8.250 nan 0.000 0.471 231 V N 3.240 123.372 119.914 0.364 0.000 2.392 231 V HA -0.303 3.818 4.120 0.001 0.000 0.249 231 V C 2.299 178.561 176.094 0.280 0.000 1.059 231 V CA 2.396 64.896 62.300 0.333 0.000 1.051 231 V CB -0.876 31.111 31.823 0.275 0.000 0.658 231 V HN 1.017 nan 8.190 nan 0.000 0.455 232 T N -0.639 114.012 114.554 0.163 0.000 2.737 232 T HA -0.220 4.131 4.350 0.001 0.000 0.269 232 T C 1.837 176.562 174.700 0.042 0.000 1.040 232 T CA 1.526 63.674 62.100 0.080 0.000 1.142 232 T CB -0.589 68.276 68.868 -0.005 0.000 0.861 232 T HN 0.515 nan 8.240 nan 0.000 0.456 233 A N 0.254 123.063 122.820 -0.019 0.000 2.172 233 A HA 0.292 4.613 4.320 0.001 0.000 0.216 233 A C 1.316 178.593 177.584 -0.512 0.000 1.154 233 A CA 0.558 52.411 52.037 -0.307 0.000 0.701 233 A CB -0.760 17.941 19.000 -0.498 0.000 0.789 233 A HN 0.633 nan 8.150 nan 0.000 0.465 234 F N -1.800 118.234 119.950 0.140 0.000 2.775 234 F HA 0.312 4.840 4.527 0.001 0.000 0.313 234 F C 1.161 177.140 175.800 0.298 0.000 1.121 234 F CA -0.433 57.705 58.000 0.230 0.000 1.206 234 F CB -0.038 39.069 39.000 0.178 0.000 1.052 234 F HN -0.001 nan 8.300 nan 0.000 0.524 235 L N 0.190 121.599 121.223 0.310 0.000 2.042 235 L HA -0.231 4.110 4.340 0.001 0.000 0.210 235 L C 2.349 179.349 176.870 0.218 0.000 1.076 235 L CA 1.674 56.660 54.840 0.242 0.000 0.749 235 L CB -0.467 41.688 42.059 0.159 0.000 0.893 235 L HN 0.133 nan 8.230 nan 0.000 0.432 236 K N -1.168 119.358 120.400 0.209 0.000 2.057 236 K HA -0.216 4.105 4.320 0.001 0.000 0.206 236 K C 1.967 178.690 176.600 0.206 0.000 1.050 236 K CA 1.679 58.065 56.287 0.165 0.000 0.935 236 K CB -0.312 32.273 32.500 0.142 0.000 0.715 236 K HN 0.321 nan 8.250 nan 0.000 0.439 237 W N 1.923 123.312 121.300 0.148 0.000 2.358 237 W HA -0.131 4.530 4.660 0.001 0.000 0.303 237 W C 1.593 178.189 176.519 0.127 0.000 1.208 237 W CA 1.212 58.659 57.345 0.171 0.000 1.274 237 W CB -0.096 29.564 29.460 0.334 0.000 1.138 237 W HN -0.091 nan 8.180 nan 0.000 0.515 238 I N 0.328 121.131 120.570 0.387 0.000 2.202 238 I HA -0.300 3.870 4.170 0.001 0.000 0.242 238 I C 2.137 178.216 176.117 -0.063 0.000 1.091 238 I CA 2.095 63.493 61.300 0.164 0.000 1.368 238 I CB -0.749 37.415 38.000 0.273 0.000 1.058 238 I HN -0.090 nan 8.210 nan 0.000 0.410 239 D N 0.610 121.009 120.400 -0.002 0.000 2.092 239 D HA -0.196 4.445 4.640 0.001 0.000 0.193 239 D C 2.390 178.610 176.300 -0.132 0.000 0.994 239 D CA 1.419 55.385 54.000 -0.056 0.000 0.828 239 D CB 0.059 40.861 40.800 0.003 0.000 0.963 239 D HN 0.072 nan 8.370 nan 0.000 0.450 240 R N -0.139 120.280 120.500 -0.134 0.000 2.096 240 R HA -0.110 4.230 4.340 0.001 0.000 0.240 240 R C 2.462 178.596 176.300 -0.276 0.000 1.139 240 R CA 1.462 57.453 56.100 -0.181 0.000 0.952 240 R CB -0.442 29.751 30.300 -0.178 0.000 0.854 240 R HN 0.131 nan 8.270 nan 0.000 0.436 241 S N 0.703 116.146 115.700 -0.428 0.000 2.400 241 S HA -0.132 4.338 4.470 0.001 0.000 0.232 241 S C 1.771 176.129 174.600 -0.403 0.000 1.025 241 S CA 1.320 59.244 58.200 -0.459 0.000 0.993 241 S CB -0.063 62.758 63.200 -0.631 0.000 0.808 241 S HN 0.296 nan 8.310 nan 0.000 0.478 242 M N 0.324 119.603 119.600 -0.535 0.000 2.558 242 M HA 0.083 4.564 4.480 0.001 0.000 0.255 242 M C 1.617 177.745 176.300 -0.287 0.000 1.113 242 M CA 0.744 55.544 55.300 -0.835 0.000 1.097 242 M CB -0.069 32.048 32.600 -0.806 0.000 1.426 242 M HN 0.102 nan 8.290 nan 0.000 0.488 243 K N -0.045 120.251 120.400 -0.174 0.000 2.361 243 K HA 0.034 4.355 4.320 0.001 0.000 0.196 243 K C 0.957 177.531 176.600 -0.042 0.000 1.039 243 K CA 0.826 57.067 56.287 -0.077 0.000 1.001 243 K CB 0.155 32.609 32.500 -0.076 0.000 0.795 243 K HN 0.388 nan 8.250 nan 0.000 0.495 244 T N 0.000 114.528 114.554 -0.043 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 244 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658