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 2bq6_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 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 17 V N 4.074 123.982 119.914 -0.009 0.000 2.304 17 V HA 0.717 4.835 4.120 -0.002 0.000 0.262 17 V C 0.844 176.945 176.094 0.012 0.000 1.061 17 V CA 0.966 63.266 62.300 -0.000 0.000 0.872 17 V CB -0.044 31.804 31.823 0.041 0.000 1.077 17 V HN 1.234 nan 8.190 nan 0.000 0.480 18 G N 3.788 112.586 108.800 -0.004 0.000 2.418 18 G HA2 0.412 4.371 3.960 -0.002 0.000 0.206 18 G HA3 0.412 4.371 3.960 -0.002 0.000 0.206 18 G C 0.348 175.243 174.900 -0.009 0.000 1.202 18 G CA -0.369 44.735 45.100 0.006 0.000 1.061 18 G HN 1.994 nan 8.290 nan 0.000 0.563 19 G N -1.289 107.509 108.800 -0.004 0.000 2.856 19 G HA2 0.308 4.267 3.960 -0.002 0.000 0.253 19 G HA3 0.308 4.267 3.960 -0.002 0.000 0.253 19 G C 0.024 174.911 174.900 -0.021 0.000 1.412 19 G CA 1.100 46.192 45.100 -0.013 0.000 0.910 19 G HN 1.580 nan 8.290 nan 0.000 0.559 20 Q N -0.018 119.765 119.800 -0.028 0.000 2.252 20 Q HA 0.535 4.874 4.340 -0.002 0.000 0.256 20 Q C 0.622 176.591 176.000 -0.051 0.000 1.020 20 Q CA -0.370 55.413 55.803 -0.033 0.000 0.913 20 Q CB 0.918 29.640 28.738 -0.027 0.000 1.286 20 Q HN 0.973 nan 8.270 nan 0.000 0.480 21 E N -0.652 119.517 120.200 -0.051 0.000 2.313 21 E HA 0.318 4.667 4.350 -0.002 0.000 0.272 21 E C -0.770 175.781 176.600 -0.082 0.000 1.038 21 E CA -0.633 55.725 56.400 -0.069 0.000 0.863 21 E CB 0.818 30.489 29.700 -0.048 0.000 1.060 21 E HN 0.391 nan 8.360 nan 0.000 0.402 22 c N 4.105 122.635 118.600 -0.117 0.000 2.651 22 c HA 0.154 4.722 4.570 -0.002 0.000 0.410 22 c C 0.458 174.483 174.090 -0.108 0.000 1.372 22 c CA -0.577 55.672 56.329 -0.133 0.000 1.707 22 c CB -0.874 41.521 42.510 -0.192 0.000 2.501 22 c HN 0.589 nan 8.230 nan 0.000 0.598 23 K N 1.911 122.252 120.400 -0.097 0.000 2.107 23 K HA 0.135 4.453 4.320 -0.002 0.000 0.251 23 K C -0.071 176.473 176.600 -0.093 0.000 1.012 23 K CA -0.358 55.883 56.287 -0.077 0.000 0.920 23 K CB 0.351 32.815 32.500 -0.060 0.000 1.033 23 K HN 0.634 nan 8.250 nan 0.000 0.478 24 D N 0.144 120.500 120.400 -0.072 0.000 2.518 24 D HA 0.073 4.712 4.640 -0.002 0.000 0.270 24 D C 0.995 177.235 176.300 -0.100 0.000 1.338 24 D CA 2.094 56.048 54.000 -0.076 0.000 0.983 24 D CB -0.324 40.445 40.800 -0.051 0.000 1.126 24 D HN 0.680 nan 8.370 nan 0.000 0.543 25 G N 3.149 111.862 108.800 -0.144 0.000 2.238 25 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 25 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 25 G C 1.140 175.870 174.900 -0.283 0.000 0.996 25 G CA 0.271 45.259 45.100 -0.186 0.000 0.632 25 G HN 0.536 nan 8.290 nan 0.000 0.503 26 E N -0.489 119.554 120.200 -0.262 0.000 2.085 26 E HA -0.073 4.275 4.350 -0.002 0.000 0.194 26 E C 0.803 177.067 176.600 -0.561 0.000 0.994 26 E CA 1.450 57.661 56.400 -0.315 0.000 0.801 26 E CB -0.107 29.470 29.700 -0.206 0.000 0.743 26 E HN 0.572 nan 8.360 nan 0.000 0.453 27 c N 1.726 119.970 118.600 -0.595 0.000 3.094 27 c HA 0.230 4.799 4.570 -0.002 0.000 0.262 27 c C -1.282 172.224 174.090 -0.974 0.000 1.459 27 c CA -1.311 54.495 56.329 -0.871 0.000 1.570 27 c CB -0.147 42.084 42.510 -0.466 0.000 2.056 27 c HN 0.345 nan 8.230 nan 0.000 0.499 28 P HA -0.127 nan 4.420 nan 0.000 0.216 28 P C 1.141 178.144 177.300 -0.494 0.000 1.153 28 P CA 1.660 64.339 63.100 -0.702 0.000 0.848 28 P CB -0.059 31.287 31.700 -0.591 0.000 0.787 29 W N 0.190 121.425 121.300 -0.110 0.000 2.848 29 W HA 0.181 4.840 4.660 -0.003 0.000 0.241 29 W C 0.765 177.265 176.519 -0.031 0.000 1.289 29 W CA -0.634 56.668 57.345 -0.072 0.000 1.396 29 W CB -1.990 27.424 29.460 -0.077 0.000 1.138 29 W HN -0.035 nan 8.180 nan 0.000 0.677 30 Q N 2.329 122.089 119.800 -0.067 0.000 2.337 30 Q HA 0.447 4.785 4.340 -0.002 0.000 0.270 30 Q C -0.454 175.593 176.000 0.077 0.000 1.002 30 Q CA 0.452 56.270 55.803 0.024 0.000 0.888 30 Q CB 0.971 29.653 28.738 -0.094 0.000 1.222 30 Q HN 0.260 nan 8.270 nan 0.000 0.400 31 A N 3.760 126.649 122.820 0.114 0.000 2.454 31 A HA 0.750 5.068 4.320 -0.002 0.000 0.302 31 A C -1.958 175.701 177.584 0.125 0.000 1.079 31 A CA -0.719 51.389 52.037 0.118 0.000 0.731 31 A CB 1.428 20.495 19.000 0.111 0.000 1.299 31 A HN 0.665 nan 8.150 nan 0.000 0.413 32 L N 1.555 122.845 121.223 0.111 0.000 2.386 32 L HA 0.682 5.021 4.340 -0.002 0.000 0.271 32 L C -1.314 175.548 176.870 -0.013 0.000 0.993 32 L CA -0.442 54.435 54.840 0.060 0.000 0.819 32 L CB 1.597 43.685 42.059 0.048 0.000 1.294 32 L HN 0.617 nan 8.230 nan 0.000 0.414 33 L N 6.399 127.514 121.223 -0.179 0.000 2.272 33 L HA 0.539 4.877 4.340 -0.002 0.000 0.289 33 L C -0.354 176.402 176.870 -0.190 0.000 1.032 33 L CA -0.598 54.081 54.840 -0.268 0.000 0.810 33 L CB 1.056 42.590 42.059 -0.875 0.000 1.205 33 L HN 0.604 nan 8.230 nan 0.000 0.422 34 I N 0.218 120.949 120.570 0.268 0.000 2.433 34 I HA 0.494 4.663 4.170 -0.002 0.000 0.292 34 I C -0.135 176.329 176.117 0.579 0.000 1.001 34 I CA -0.824 60.713 61.300 0.395 0.000 1.119 34 I CB 1.622 39.732 38.000 0.184 0.000 1.289 34 I HN 0.555 nan 8.210 nan 0.000 0.438 35 N N 3.512 122.484 118.700 0.455 0.000 2.385 35 N HA 0.149 4.888 4.740 -0.002 0.000 0.291 35 N C 0.529 176.120 175.510 0.134 0.000 1.298 35 N CA -0.284 52.887 53.050 0.202 0.000 0.955 35 N CB 0.219 38.650 38.487 -0.095 0.000 1.096 35 N HN 0.634 nan 8.380 nan 0.000 0.543 36 E N -0.626 119.613 120.200 0.066 0.000 2.118 36 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 36 E C 0.543 177.166 176.600 0.039 0.000 0.992 36 E CA 1.396 57.824 56.400 0.047 0.000 0.804 36 E CB -0.266 29.448 29.700 0.023 0.000 0.741 36 E HN 0.601 nan 8.360 nan 0.000 0.458 37 E N 0.573 120.793 120.200 0.034 0.000 2.359 37 E HA 0.075 4.424 4.350 -0.002 0.000 0.187 37 E C -0.603 176.021 176.600 0.040 0.000 1.081 37 E CA -0.147 56.270 56.400 0.029 0.000 0.929 37 E CB -0.643 29.068 29.700 0.019 0.000 1.086 37 E HN 0.358 nan 8.360 nan 0.000 0.462 38 N N 2.060 120.796 118.700 0.061 0.000 2.725 38 N HA -0.189 4.549 4.740 -0.002 0.000 0.251 38 N C -0.876 174.671 175.510 0.062 0.000 1.031 38 N CA 0.400 53.488 53.050 0.064 0.000 0.720 38 N CB -0.598 37.907 38.487 0.030 0.000 0.930 38 N HN 0.335 nan 8.380 nan 0.000 0.543 39 E N -0.028 120.236 120.200 0.106 0.000 2.195 39 E HA 0.419 4.767 4.350 -0.002 0.000 0.271 39 E C 0.463 177.174 176.600 0.185 0.000 0.923 39 E CA -0.783 55.679 56.400 0.104 0.000 0.790 39 E CB 1.437 31.196 29.700 0.098 0.000 1.155 39 E HN 0.278 nan 8.360 nan 0.000 0.402 40 G N 2.039 110.885 108.800 0.077 0.000 2.365 40 G HA2 0.247 4.206 3.960 -0.002 0.000 0.293 40 G HA3 0.247 4.206 3.960 -0.002 0.000 0.293 40 G C 0.092 175.073 174.900 0.135 0.000 1.128 40 G CA -0.241 44.882 45.100 0.038 0.000 0.971 40 G HN 0.524 nan 8.290 nan 0.000 0.422 41 F N 0.451 120.408 119.950 0.011 0.000 2.622 41 F HA 0.504 5.029 4.527 -0.002 0.000 0.288 41 F C 0.776 176.579 175.800 0.005 0.000 1.120 41 F CA -1.379 56.624 58.000 0.005 0.000 1.423 41 F CB -0.209 38.779 39.000 -0.019 0.000 1.127 41 F HN 0.378 nan 8.300 nan 0.000 0.588 42 c N 0.209 118.457 118.600 -0.587 0.000 3.259 42 c HA 0.874 5.443 4.570 -0.002 0.000 0.328 42 c C 0.726 174.663 174.090 -0.256 0.000 1.425 42 c CA -0.405 55.690 56.329 -0.391 0.000 1.465 42 c CB 1.240 43.426 42.510 -0.540 0.000 1.890 42 c HN 0.639 nan 8.230 nan 0.000 0.450 43 G N -0.699 108.018 108.800 -0.138 0.000 2.667 43 G HA2 0.805 4.764 3.960 -0.002 0.000 0.310 43 G HA3 0.805 4.764 3.960 -0.002 0.000 0.310 43 G C -0.655 174.227 174.900 -0.031 0.000 1.259 43 G CA 0.019 45.099 45.100 -0.033 0.000 1.019 43 G HN 1.303 nan 8.290 nan 0.000 0.496 44 G N -1.836 106.988 108.800 0.040 0.000 2.623 44 G HA2 0.595 4.553 3.960 -0.002 0.000 0.290 44 G HA3 0.595 4.553 3.960 -0.002 0.000 0.290 44 G C -1.302 173.668 174.900 0.117 0.000 1.437 44 G CA -0.396 44.744 45.100 0.066 0.000 0.798 44 G HN 0.739 nan 8.290 nan 0.000 0.488 45 T N 0.770 115.407 114.554 0.138 0.000 2.848 45 T HA 0.496 4.844 4.350 -0.002 0.000 0.285 45 T C 0.010 174.820 174.700 0.182 0.000 0.995 45 T CA -0.317 61.890 62.100 0.179 0.000 0.970 45 T CB 1.538 70.502 68.868 0.159 0.000 0.976 45 T HN 0.461 nan 8.240 nan 0.000 0.441 46 I N 3.744 124.439 120.570 0.209 0.000 2.379 46 I HA 0.143 4.311 4.170 -0.002 0.000 0.290 46 I C 1.095 177.328 176.117 0.193 0.000 1.063 46 I CA -0.218 61.200 61.300 0.196 0.000 1.351 46 I CB 0.574 38.686 38.000 0.188 0.000 1.410 46 I HN 0.583 nan 8.210 nan 0.000 0.505 47 L N 4.861 126.211 121.223 0.212 0.000 2.145 47 L HA 0.105 4.443 4.340 -0.002 0.000 0.201 47 L C 0.727 177.737 176.870 0.233 0.000 1.075 47 L CA 0.615 55.577 54.840 0.203 0.000 0.773 47 L CB -0.118 42.072 42.059 0.219 0.000 0.936 47 L HN 0.788 nan 8.230 nan 0.000 0.451 48 S N -2.417 113.465 115.700 0.304 0.000 2.587 48 S HA 0.114 4.582 4.470 -0.002 0.000 0.269 48 S C 0.336 175.118 174.600 0.302 0.000 1.154 48 S CA -0.514 57.905 58.200 0.365 0.000 0.824 48 S CB 1.462 64.867 63.200 0.343 0.000 1.118 48 S HN 0.345 nan 8.310 nan 0.000 0.462 49 E N 0.465 120.782 120.200 0.194 0.000 2.197 49 E HA -0.261 4.087 4.350 -0.002 0.000 0.205 49 E C 0.548 176.942 176.600 -0.343 0.000 1.029 49 E CA 1.962 58.215 56.400 -0.244 0.000 0.828 49 E CB -0.645 28.724 29.700 -0.553 0.000 0.737 49 E HN 0.591 nan 8.360 nan 0.000 0.464 50 F N -1.024 118.866 119.950 -0.099 0.000 2.721 50 F HA 0.287 4.813 4.527 -0.003 0.000 0.301 50 F C -0.032 175.476 175.800 -0.488 0.000 1.096 50 F CA -0.101 57.720 58.000 -0.298 0.000 1.308 50 F CB 0.550 39.333 39.000 -0.362 0.000 1.086 50 F HN -0.121 nan 8.300 nan 0.000 0.587 51 Y N 0.301 120.712 120.300 0.185 0.000 2.425 51 Y HA 0.549 5.097 4.550 -0.003 0.000 0.344 51 Y C -0.277 175.699 175.900 0.126 0.000 0.969 51 Y CA -1.679 56.508 58.100 0.145 0.000 1.052 51 Y CB 1.492 40.036 38.460 0.140 0.000 1.215 51 Y HN -0.348 nan 8.280 nan 0.000 0.451 52 I N 4.665 125.425 120.570 0.316 0.000 2.465 52 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 52 I C -0.860 175.392 176.117 0.225 0.000 1.014 52 I CA -0.902 60.534 61.300 0.226 0.000 1.093 52 I CB 1.667 39.767 38.000 0.168 0.000 1.267 52 I HN 0.435 nan 8.210 nan 0.000 0.431 53 L N 6.100 127.435 121.223 0.187 0.000 2.325 53 L HA 0.750 5.089 4.340 -0.002 0.000 0.279 53 L C -0.028 176.907 176.870 0.109 0.000 1.054 53 L CA 0.715 55.653 54.840 0.163 0.000 0.804 53 L CB 1.623 43.776 42.059 0.157 0.000 1.200 53 L HN 0.793 nan 8.230 nan 0.000 0.436 54 T N 2.855 117.448 114.554 0.065 0.000 2.718 54 T HA 0.743 5.091 4.350 -0.002 0.000 0.306 54 T C -1.382 173.251 174.700 -0.113 0.000 1.485 54 T CA -0.093 61.996 62.100 -0.018 0.000 0.997 54 T CB 0.913 69.764 68.868 -0.027 0.000 1.504 54 T HN 0.964 nan 8.240 nan 0.000 0.497 55 A N 0.923 123.618 122.820 -0.208 0.000 2.354 55 A HA 0.721 5.040 4.320 -0.002 0.000 0.269 55 A C 1.526 178.819 177.584 -0.485 0.000 1.109 55 A CA 0.319 52.158 52.037 -0.330 0.000 0.800 55 A CB 0.188 18.980 19.000 -0.348 0.000 1.045 55 A HN 1.288 nan 8.150 nan 0.000 0.489 56 A N 1.084 123.501 122.820 -0.672 0.000 1.930 56 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 56 A C 1.756 178.725 177.584 -1.025 0.000 1.175 56 A CA 2.016 53.507 52.037 -0.911 0.000 0.627 56 A CB -1.157 16.954 19.000 -1.481 0.000 0.815 56 A HN 1.308 nan 8.150 nan 0.000 0.443 57 H N -1.923 116.530 119.070 -1.030 0.000 2.489 57 H HA -0.109 4.445 4.556 -0.003 0.000 0.295 57 H C 1.665 176.764 175.328 -0.382 0.000 1.082 57 H CA 1.492 57.125 56.048 -0.692 0.000 1.295 57 H CB -1.038 28.423 29.762 -0.502 0.000 1.380 57 H HN 0.324 nan 8.280 nan 0.000 0.548 58 c N 0.512 118.696 118.600 -0.693 0.000 2.435 58 c HA 0.013 4.582 4.570 -0.002 0.000 0.279 58 c C 2.686 176.675 174.090 -0.168 0.000 1.321 58 c CA 0.581 56.685 56.329 -0.375 0.000 1.752 58 c CB -1.069 41.188 42.510 -0.420 0.000 1.959 58 c HN 0.634 nan 8.230 nan 0.000 0.500 59 L N -0.720 120.371 121.223 -0.220 0.000 2.351 59 L HA -0.176 4.163 4.340 -0.002 0.000 0.220 59 L C 0.790 177.850 176.870 0.317 0.000 1.127 59 L CA 1.293 56.141 54.840 0.014 0.000 0.786 59 L CB -0.584 41.538 42.059 0.105 0.000 0.914 59 L HN 0.541 nan 8.230 nan 0.000 0.443 60 Y N 0.520 120.813 120.300 -0.012 0.000 2.827 60 Y HA 0.453 5.002 4.550 -0.002 0.000 0.373 60 Y C 1.176 177.063 175.900 -0.021 0.000 1.198 60 Y CA -1.288 56.821 58.100 0.015 0.000 1.589 60 Y CB -0.200 38.300 38.460 0.067 0.000 1.682 60 Y HN 0.070 nan 8.280 nan 0.000 0.506 61 A N 1.978 124.587 122.820 -0.351 0.000 2.632 61 A HA -0.188 4.130 4.320 -0.002 0.000 0.231 61 A C 1.552 179.110 177.584 -0.043 0.000 1.027 61 A CA 0.619 52.443 52.037 -0.355 0.000 0.759 61 A CB 0.357 18.933 19.000 -0.707 0.000 0.939 61 A HN 0.916 nan 8.150 nan 0.000 0.505 62 K N 1.133 121.529 120.400 -0.008 0.000 2.305 62 K HA 0.079 4.397 4.320 -0.002 0.000 0.199 62 K C 0.718 177.391 176.600 0.122 0.000 1.047 62 K CA 1.079 57.398 56.287 0.052 0.000 0.976 62 K CB 0.308 32.818 32.500 0.017 0.000 0.765 62 K HN 0.606 nan 8.250 nan 0.000 0.474 63 R N 0.209 120.806 120.500 0.162 0.000 2.522 63 R HA 0.271 4.610 4.340 -0.002 0.000 0.273 63 R C -1.889 174.580 176.300 0.282 0.000 1.133 63 R CA -0.714 55.492 56.100 0.178 0.000 0.969 63 R CB 1.196 31.539 30.300 0.071 0.000 1.235 63 R HN 0.196 nan 8.270 nan 0.000 0.433 64 F N 0.459 120.470 119.950 0.101 0.000 2.662 64 F HA 0.678 5.204 4.527 -0.002 0.000 0.312 64 F C -1.346 174.549 175.800 0.158 0.000 1.113 64 F CA -1.099 57.009 58.000 0.180 0.000 0.951 64 F CB 1.276 40.513 39.000 0.395 0.000 1.344 64 F HN 0.246 nan 8.300 nan 0.000 0.462 65 K N 0.651 121.149 120.400 0.163 0.000 2.349 65 K HA 0.859 5.178 4.320 -0.002 0.000 0.243 65 K C -1.738 174.965 176.600 0.171 0.000 1.058 65 K CA -1.316 54.993 56.287 0.037 0.000 0.871 65 K CB 2.693 35.220 32.500 0.045 0.000 1.337 65 K HN 0.481 nan 8.250 nan 0.000 0.469 66 V N 1.057 121.042 119.914 0.119 0.000 2.604 66 V HA 0.485 4.604 4.120 -0.002 0.000 0.305 66 V C -0.609 175.559 176.094 0.122 0.000 1.043 66 V CA -0.896 61.486 62.300 0.137 0.000 0.888 66 V CB 1.612 33.514 31.823 0.133 0.000 0.995 66 V HN 0.633 nan 8.190 nan 0.000 0.429 67 R N 2.861 123.419 120.500 0.097 0.000 2.670 67 R HA 0.864 5.202 4.340 -0.002 0.000 0.289 67 R C -1.299 175.059 176.300 0.096 0.000 0.965 67 R CA -0.415 55.735 56.100 0.083 0.000 0.899 67 R CB 2.133 32.449 30.300 0.027 0.000 1.173 67 R HN 0.702 nan 8.270 nan 0.000 0.456 68 V N 0.016 119.994 119.914 0.106 0.000 3.040 68 V HA 0.771 4.890 4.120 -0.002 0.000 0.312 68 V C 0.506 176.646 176.094 0.078 0.000 1.115 68 V CA -0.161 62.199 62.300 0.099 0.000 0.998 68 V CB 1.596 33.481 31.823 0.103 0.000 1.042 68 V HN 0.967 nan 8.190 nan 0.000 0.433 69 G N 1.122 109.955 108.800 0.056 0.000 2.273 69 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.280 69 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.280 69 G C -0.384 174.543 174.900 0.045 0.000 1.047 69 G CA 0.788 45.904 45.100 0.027 0.000 0.869 69 G HN 1.347 nan 8.290 nan 0.000 0.502 70 D N -1.487 118.974 120.400 0.101 0.000 2.362 70 D HA 0.660 5.299 4.640 -0.002 0.000 0.247 70 D C 1.241 177.708 176.300 0.279 0.000 1.050 70 D CA -0.963 53.115 54.000 0.129 0.000 0.839 70 D CB 0.746 41.583 40.800 0.060 0.000 1.283 70 D HN 0.103 nan 8.370 nan 0.000 0.477 71 R N 2.162 122.782 120.500 0.199 0.000 2.521 71 R HA 0.246 4.584 4.340 -0.002 0.000 0.289 71 R C 0.016 176.467 176.300 0.251 0.000 0.936 71 R CA -0.129 56.109 56.100 0.229 0.000 1.089 71 R CB 0.491 30.827 30.300 0.060 0.000 1.348 71 R HN 0.366 nan 8.270 nan 0.000 0.536 72 N N 1.093 119.884 118.700 0.151 0.000 2.707 72 N HA -0.024 4.715 4.740 -0.002 0.000 0.249 72 N C 0.745 176.254 175.510 -0.002 0.000 1.299 72 N CA 0.075 53.176 53.050 0.086 0.000 0.769 72 N CB 1.001 39.516 38.487 0.047 0.000 1.236 72 N HN -0.015 nan 8.380 nan 0.000 0.524 73 T N -0.203 114.300 114.554 -0.086 0.000 2.755 73 T HA -0.294 4.054 4.350 -0.002 0.000 0.266 73 T C 0.691 175.342 174.700 -0.083 0.000 1.041 73 T CA 1.479 63.475 62.100 -0.173 0.000 1.147 73 T CB -0.314 68.406 68.868 -0.248 0.000 0.847 73 T HN 0.714 nan 8.240 nan 0.000 0.478 74 E N 1.146 121.322 120.200 -0.041 0.000 2.674 74 E HA 0.392 4.741 4.350 -0.002 0.000 0.240 74 E C -0.096 176.496 176.600 -0.012 0.000 1.213 74 E CA -0.786 55.600 56.400 -0.024 0.000 1.357 74 E CB 0.047 29.739 29.700 -0.013 0.000 1.467 74 E HN 0.655 nan 8.360 nan 0.000 0.448 75 Q N 1.661 121.452 119.800 -0.014 0.000 3.439 75 Q HA -0.008 4.331 4.340 -0.002 0.000 0.168 75 Q C -1.482 174.514 176.000 -0.008 0.000 0.875 75 Q CA -0.080 55.719 55.803 -0.007 0.000 1.344 75 Q CB 0.373 29.110 28.738 -0.001 0.000 1.442 75 Q HN 0.457 nan 8.270 nan 0.000 0.648 76 E N 2.062 122.255 120.200 -0.011 0.000 2.465 76 E HA -0.087 4.262 4.350 -0.002 0.000 0.260 76 E C -0.125 176.471 176.600 -0.006 0.000 0.980 76 E CA 0.686 57.079 56.400 -0.010 0.000 0.927 76 E CB 0.660 30.353 29.700 -0.013 0.000 0.934 76 E HN 0.462 nan 8.360 nan 0.000 0.459 77 E N 1.610 121.808 120.200 -0.003 0.000 2.451 77 E HA 0.135 4.483 4.350 -0.002 0.000 0.194 77 E C 1.087 177.685 176.600 -0.004 0.000 1.027 77 E CA 0.233 56.632 56.400 -0.002 0.000 0.914 77 E CB 0.602 30.303 29.700 0.001 0.000 1.054 77 E HN 0.879 nan 8.360 nan 0.000 0.461 78 G N 0.819 109.616 108.800 -0.005 0.000 2.238 78 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.270 78 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.270 78 G C 1.034 175.931 174.900 -0.004 0.000 0.977 78 G CA 0.478 45.575 45.100 -0.006 0.000 0.639 78 G HN 0.537 nan 8.290 nan 0.000 0.544 79 G N -0.182 108.617 108.800 -0.000 0.000 2.719 79 G HA2 0.410 4.369 3.960 -0.002 0.000 0.211 79 G HA3 0.410 4.369 3.960 -0.002 0.000 0.211 79 G C 0.657 175.565 174.900 0.013 0.000 1.140 79 G CA 0.837 45.940 45.100 0.005 0.000 0.790 79 G HN 0.565 nan 8.290 nan 0.000 0.529 80 E N 0.124 120.331 120.200 0.011 0.000 2.504 80 E HA 0.421 4.769 4.350 -0.002 0.000 0.266 80 E C 0.191 176.803 176.600 0.020 0.000 1.239 80 E CA 1.117 57.527 56.400 0.017 0.000 1.064 80 E CB 0.306 30.007 29.700 0.003 0.000 0.996 80 E HN 0.422 nan 8.360 nan 0.000 0.479 81 A N -0.184 122.656 122.820 0.032 0.000 2.547 81 A HA 0.441 4.760 4.320 -0.002 0.000 0.300 81 A C -1.557 176.052 177.584 0.042 0.000 1.061 81 A CA -0.754 51.295 52.037 0.019 0.000 0.808 81 A CB 0.892 19.941 19.000 0.081 0.000 1.304 81 A HN 0.223 nan 8.150 nan 0.000 0.393 82 V N 4.477 124.358 119.914 -0.055 0.000 2.398 82 V HA 0.484 4.603 4.120 -0.002 0.000 0.286 82 V C -0.269 175.746 176.094 -0.132 0.000 1.026 82 V CA -0.364 61.922 62.300 -0.023 0.000 0.868 82 V CB 1.318 33.126 31.823 -0.025 0.000 0.982 82 V HN 0.879 nan 8.190 nan 0.000 0.443 83 H N 2.957 122.023 119.070 -0.006 0.000 2.495 83 H HA 0.448 5.003 4.556 -0.003 0.000 0.348 83 H C -0.504 174.809 175.328 -0.024 0.000 1.113 83 H CA -0.608 55.430 56.048 -0.017 0.000 1.195 83 H CB 2.369 32.121 29.762 -0.018 0.000 1.521 83 H HN 0.643 nan 8.280 nan 0.000 0.509 84 E N 1.815 122.053 120.200 0.064 0.000 2.331 84 E HA 0.168 4.517 4.350 -0.002 0.000 0.272 84 E C -0.354 176.241 176.600 -0.008 0.000 1.036 84 E CA -0.636 55.764 56.400 -0.001 0.000 0.864 84 E CB 1.658 31.348 29.700 -0.018 0.000 1.035 84 E HN 0.211 nan 8.360 nan 0.000 0.408 85 V N 3.483 123.340 119.914 -0.094 0.000 2.508 85 V HA -0.038 4.081 4.120 -0.002 0.000 0.281 85 V C 1.292 177.345 176.094 -0.067 0.000 1.041 85 V CA 0.452 62.690 62.300 -0.105 0.000 1.016 85 V CB 1.077 32.740 31.823 -0.268 0.000 0.984 85 V HN 0.827 nan 8.190 nan 0.000 0.478 86 E N 4.072 124.256 120.200 -0.026 0.000 2.201 86 E HA 0.116 4.464 4.350 -0.002 0.000 0.193 86 E C -0.121 176.476 176.600 -0.005 0.000 0.957 86 E CA 0.547 56.937 56.400 -0.017 0.000 0.858 86 E CB 0.876 30.568 29.700 -0.013 0.000 0.816 86 E HN 0.530 nan 8.360 nan 0.000 0.475 87 V N 1.202 121.125 119.914 0.015 0.000 2.932 87 V HA 0.295 4.413 4.120 -0.002 0.000 0.307 87 V C -0.920 175.231 176.094 0.095 0.000 1.147 87 V CA -0.937 61.393 62.300 0.050 0.000 0.951 87 V CB 2.160 34.016 31.823 0.055 0.000 1.031 87 V HN -0.081 nan 8.190 nan 0.000 0.426 88 V N 5.196 125.180 119.914 0.117 0.000 2.350 88 V HA 0.497 4.615 4.120 -0.002 0.000 0.285 88 V C -0.255 175.945 176.094 0.177 0.000 1.014 88 V CA -0.243 62.159 62.300 0.171 0.000 0.831 88 V CB 1.505 33.449 31.823 0.201 0.000 1.000 88 V HN 0.702 nan 8.190 nan 0.000 0.433 89 I N 5.247 125.939 120.570 0.204 0.000 2.361 89 I HA 0.365 4.534 4.170 -0.002 0.000 0.282 89 I C 0.400 176.727 176.117 0.350 0.000 1.075 89 I CA -0.187 61.243 61.300 0.217 0.000 1.205 89 I CB 0.599 38.675 38.000 0.125 0.000 1.406 89 I HN 0.549 nan 8.210 nan 0.000 0.481 90 K N 4.268 124.847 120.400 0.298 0.000 2.090 90 K HA 0.240 4.559 4.320 -0.002 0.000 0.250 90 K C -0.096 176.724 176.600 0.366 0.000 1.004 90 K CA -0.590 55.864 56.287 0.278 0.000 0.919 90 K CB 0.911 33.533 32.500 0.203 0.000 1.045 90 K HN 0.408 nan 8.250 nan 0.000 0.471 91 H N 3.875 123.017 119.070 0.119 0.000 2.761 91 H HA 0.034 4.588 4.556 -0.004 0.000 0.284 91 H C 0.473 175.873 175.328 0.120 0.000 1.105 91 H CA -0.111 55.974 56.048 0.062 0.000 1.352 91 H CB 0.663 30.236 29.762 -0.316 0.000 1.423 91 H HN 0.730 nan 8.280 nan 0.000 0.464 92 N N 4.607 123.396 118.700 0.148 0.000 2.334 92 N HA -0.187 4.552 4.740 -0.002 0.000 0.187 92 N C 0.957 176.536 175.510 0.114 0.000 1.016 92 N CA 0.862 53.991 53.050 0.131 0.000 0.879 92 N CB -0.072 38.454 38.487 0.065 0.000 0.965 92 N HN 0.537 nan 8.380 nan 0.000 0.438 93 R N -0.783 119.808 120.500 0.152 0.000 2.310 93 R HA 0.117 4.455 4.340 -0.002 0.000 0.202 93 R C 0.061 176.315 176.300 -0.077 0.000 0.933 93 R CA -0.453 55.562 56.100 -0.142 0.000 1.054 93 R CB -0.173 29.713 30.300 -0.689 0.000 0.985 93 R HN 0.163 nan 8.270 nan 0.000 0.489 94 F N 1.486 121.451 119.950 0.025 0.000 2.563 94 F HA 0.052 4.581 4.527 0.004 0.000 0.363 94 F C 0.137 175.953 175.800 0.027 0.000 1.123 94 F CA 0.375 58.405 58.000 0.050 0.000 1.307 94 F CB 0.995 39.988 39.000 -0.012 0.000 1.115 94 F HN -0.303 nan 8.300 nan 0.000 0.592 95 T N 5.730 119.725 114.554 -0.931 0.000 3.050 95 T HA 0.197 4.545 4.350 -0.002 0.000 0.310 95 T C 0.586 174.745 174.700 -0.901 0.000 0.978 95 T CA -0.734 60.914 62.100 -0.752 0.000 1.013 95 T CB 1.013 69.718 68.868 -0.272 0.000 1.000 95 T HN 0.827 nan 8.240 nan 0.000 0.447 96 K N 2.735 122.650 120.400 -0.808 0.000 2.228 96 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 96 K C 1.757 178.300 176.600 -0.095 0.000 1.045 96 K CA 1.695 57.739 56.287 -0.405 0.000 0.931 96 K CB 0.125 32.575 32.500 -0.083 0.000 0.727 96 K HN 0.558 nan 8.250 nan 0.000 0.458 97 E N -0.880 119.240 120.200 -0.133 0.000 2.204 97 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 97 E C 1.462 178.020 176.600 -0.071 0.000 0.990 97 E CA 1.760 58.118 56.400 -0.070 0.000 0.821 97 E CB 0.045 29.709 29.700 -0.060 0.000 0.750 97 E HN 0.667 nan 8.360 nan 0.000 0.477 98 T N -5.299 109.215 114.554 -0.066 0.000 3.080 98 T HA 0.060 4.409 4.350 -0.002 0.000 0.280 98 T C 0.261 174.965 174.700 0.006 0.000 0.926 98 T CA -0.311 61.747 62.100 -0.070 0.000 0.883 98 T CB 0.063 68.924 68.868 -0.012 0.000 1.194 98 T HN -0.038 nan 8.240 nan 0.000 0.541 99 Y N 1.036 121.174 120.300 -0.270 0.000 4.668 99 Y HA -0.137 4.409 4.550 -0.007 0.000 0.234 99 Y C 0.358 176.339 175.900 0.135 0.000 1.056 99 Y CA 0.145 58.212 58.100 -0.055 0.000 2.025 99 Y CB -2.326 35.991 38.460 -0.237 0.000 1.613 99 Y HN 0.499 nan 8.280 nan 0.000 0.653 100 D N -0.406 120.099 120.400 0.175 0.000 2.399 100 D HA 0.307 4.946 4.640 -0.002 0.000 0.241 100 D C 0.377 176.923 176.300 0.411 0.000 1.133 100 D CA 0.488 54.623 54.000 0.226 0.000 0.890 100 D CB 0.076 41.026 40.800 0.250 0.000 1.201 100 D HN 0.067 nan 8.370 nan 0.000 0.432 101 F N 0.635 120.654 119.950 0.115 0.000 3.040 101 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 101 F C 0.260 175.994 175.800 -0.110 0.000 0.948 101 F CA 0.328 58.268 58.000 -0.100 0.000 1.022 101 F CB -1.366 37.514 39.000 -0.199 0.000 1.023 101 F HN 0.355 nan 8.300 nan 0.000 0.742 102 D N 2.240 122.627 120.400 -0.022 0.000 2.558 102 D HA 0.517 5.155 4.640 -0.002 0.000 0.221 102 D C 0.002 176.041 176.300 -0.436 0.000 1.143 102 D CA 0.286 54.134 54.000 -0.254 0.000 1.010 102 D CB 0.122 40.948 40.800 0.044 0.000 1.068 102 D HN 0.450 nan 8.370 nan 0.000 0.511 103 I N 0.726 120.945 120.570 -0.585 0.000 3.004 103 I HA 0.732 4.900 4.170 -0.002 0.000 0.305 103 I C -1.950 173.937 176.117 -0.383 0.000 1.312 103 I CA -0.691 60.295 61.300 -0.522 0.000 0.992 103 I CB 1.844 39.359 38.000 -0.810 0.000 1.282 103 I HN 0.280 nan 8.210 nan 0.000 0.449 104 A N 4.676 127.407 122.820 -0.148 0.000 2.605 104 A HA 0.741 5.059 4.320 -0.002 0.000 0.294 104 A C -2.133 175.594 177.584 0.239 0.000 1.062 104 A CA -0.464 51.630 52.037 0.094 0.000 0.682 104 A CB 1.680 20.686 19.000 0.011 0.000 1.278 104 A HN 0.432 nan 8.150 nan 0.000 0.410 105 V N 1.342 121.470 119.914 0.357 0.000 2.680 105 V HA 0.640 4.759 4.120 -0.002 0.000 0.309 105 V C -0.603 175.663 176.094 0.286 0.000 1.052 105 V CA -0.465 62.015 62.300 0.300 0.000 0.908 105 V CB 1.690 33.650 31.823 0.228 0.000 1.001 105 V HN 0.755 nan 8.190 nan 0.000 0.431 106 L N 3.567 124.972 121.223 0.303 0.000 2.365 106 L HA 0.701 5.040 4.340 -0.002 0.000 0.273 106 L C -0.379 176.638 176.870 0.244 0.000 1.000 106 L CA -0.781 54.212 54.840 0.255 0.000 0.819 106 L CB 2.149 44.337 42.059 0.215 0.000 1.284 106 L HN 0.593 nan 8.230 nan 0.000 0.418 107 R N 2.890 123.468 120.500 0.129 0.000 2.294 107 R HA 0.625 4.964 4.340 -0.002 0.000 0.319 107 R C -1.277 174.988 176.300 -0.058 0.000 0.984 107 R CA -0.266 55.775 56.100 -0.097 0.000 0.861 107 R CB 0.825 31.079 30.300 -0.076 0.000 1.104 107 R HN 0.556 nan 8.270 nan 0.000 0.451 108 L N 5.206 126.391 121.223 -0.063 0.000 2.375 108 L HA 0.329 4.668 4.340 -0.002 0.000 0.271 108 L C 1.194 178.125 176.870 0.101 0.000 1.107 108 L CA -0.597 54.259 54.840 0.028 0.000 0.806 108 L CB 1.372 43.422 42.059 -0.015 0.000 1.146 108 L HN 0.745 nan 8.230 nan 0.000 0.447 109 K N 0.400 120.856 120.400 0.094 0.000 2.057 109 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 109 K C 0.623 177.334 176.600 0.186 0.000 1.049 109 K CA 1.401 57.745 56.287 0.096 0.000 0.931 109 K CB -0.135 32.398 32.500 0.055 0.000 0.714 109 K HN 0.799 nan 8.250 nan 0.000 0.440 110 T N 0.161 114.843 114.554 0.214 0.000 2.855 110 T HA 0.347 4.696 4.350 -0.002 0.000 0.281 110 T C -2.791 171.931 174.700 0.037 0.000 1.007 110 T CA -2.513 59.707 62.100 0.201 0.000 1.009 110 T CB 2.188 71.149 68.868 0.155 0.000 0.983 110 T HN -0.154 nan 8.240 nan 0.000 0.455 111 P HA 0.333 nan 4.420 nan 0.000 0.275 111 P C -0.212 176.802 177.300 -0.478 0.000 1.228 111 P CA -0.551 61.963 63.100 -0.976 0.000 0.786 111 P CB 0.792 31.685 31.700 -1.345 0.000 0.927 112 I N 1.285 121.490 120.570 -0.610 0.000 2.764 112 I HA 0.183 4.352 4.170 -0.002 0.000 0.294 112 I C 0.825 176.707 176.117 -0.392 0.000 1.045 112 I CA 0.169 61.214 61.300 -0.424 0.000 1.340 112 I CB 0.400 38.185 38.000 -0.358 0.000 1.436 112 I HN 0.223 nan 8.210 nan 0.000 0.567 113 T N 4.835 119.274 114.554 -0.192 0.000 2.864 113 T HA 0.394 4.742 4.350 -0.002 0.000 0.310 113 T C -0.358 174.327 174.700 -0.026 0.000 1.040 113 T CA -0.430 61.552 62.100 -0.197 0.000 0.977 113 T CB -0.025 68.793 68.868 -0.084 0.000 0.976 113 T HN 0.067 nan 8.240 nan 0.000 0.459 114 F N 4.768 124.701 119.950 -0.029 0.000 2.578 114 F HA 0.374 4.899 4.527 -0.003 0.000 0.376 114 F C 1.440 177.230 175.800 -0.016 0.000 1.085 114 F CA -0.672 57.317 58.000 -0.018 0.000 1.260 114 F CB 0.092 39.088 39.000 -0.007 0.000 1.095 114 F HN 0.572 nan 8.300 nan 0.000 0.573 115 R N 2.049 122.654 120.500 0.174 0.000 3.519 115 R HA 0.514 4.853 4.340 -0.002 0.000 0.258 115 R C 0.855 177.171 176.300 0.027 0.000 1.147 115 R CA -0.821 55.326 56.100 0.079 0.000 0.950 115 R CB 0.344 30.675 30.300 0.053 0.000 1.538 115 R HN 0.337 nan 8.270 nan 0.000 0.427 116 M N 1.246 120.847 119.600 0.003 0.000 2.163 116 M HA -0.049 4.430 4.480 -0.002 0.000 0.258 116 M C 0.467 176.727 176.300 -0.067 0.000 1.071 116 M CA 2.129 57.411 55.300 -0.029 0.000 1.093 116 M CB -0.767 31.817 32.600 -0.026 0.000 1.285 116 M HN 0.565 nan 8.290 nan 0.000 0.420 117 N N -0.203 118.460 118.700 -0.062 0.000 2.389 117 N HA 0.226 4.965 4.740 -0.002 0.000 0.260 117 N C -1.326 174.123 175.510 -0.102 0.000 1.191 117 N CA 0.078 53.061 53.050 -0.112 0.000 0.885 117 N CB 1.004 39.434 38.487 -0.096 0.000 1.162 117 N HN 0.143 nan 8.380 nan 0.000 0.512 118 V N 0.860 120.742 119.914 -0.052 0.000 2.380 118 V HA 0.665 4.783 4.120 -0.002 0.000 0.272 118 V C -0.398 175.697 176.094 0.002 0.000 1.011 118 V CA -0.720 61.588 62.300 0.013 0.000 0.826 118 V CB 1.117 33.006 31.823 0.110 0.000 1.040 118 V HN 0.183 nan 8.190 nan 0.000 0.441 119 A N 6.606 129.332 122.820 -0.156 0.000 2.556 119 A HA 1.075 5.394 4.320 -0.002 0.000 0.294 119 A C -3.181 174.252 177.584 -0.252 0.000 1.091 119 A CA -1.709 50.081 52.037 -0.411 0.000 0.704 119 A CB 2.724 21.553 19.000 -0.285 0.000 1.300 119 A HN 0.427 nan 8.150 nan 0.000 0.406 120 P HA 0.537 nan 4.420 nan 0.000 0.290 120 P C -0.428 176.919 177.300 0.079 0.000 1.275 120 P CA -0.094 62.963 63.100 -0.071 0.000 0.841 120 P CB 1.854 33.471 31.700 -0.138 0.000 1.042 121 A N 2.162 125.026 122.820 0.074 0.000 2.286 121 A HA 0.432 4.751 4.320 -0.002 0.000 0.286 121 A C 0.149 177.655 177.584 -0.130 0.000 1.097 121 A CA -0.356 51.556 52.037 -0.208 0.000 0.821 121 A CB -0.080 18.684 19.000 -0.394 0.000 1.076 121 A HN 0.636 nan 8.150 nan 0.000 0.490 122 C N 1.029 120.192 119.300 -0.228 0.000 2.466 122 C HA 0.545 5.003 4.460 -0.002 0.000 0.379 122 C C 0.537 175.631 174.990 0.174 0.000 1.251 122 C CA -0.370 58.601 59.018 -0.078 0.000 2.263 122 C CB -0.459 27.093 27.740 -0.313 0.000 2.511 122 C HN 0.712 nan 8.230 nan 0.000 0.573 123 L N 1.912 123.277 121.223 0.236 0.000 2.352 123 L HA 0.508 4.847 4.340 -0.002 0.000 0.269 123 L C 0.097 177.156 176.870 0.316 0.000 1.034 123 L CA -0.207 54.789 54.840 0.260 0.000 0.806 123 L CB 0.983 43.145 42.059 0.172 0.000 1.244 123 L HN 0.674 nan 8.230 nan 0.000 0.447 124 E N 1.052 121.325 120.200 0.123 0.000 2.224 124 E HA 0.229 4.577 4.350 -0.002 0.000 0.265 124 E C 0.014 176.657 176.600 0.072 0.000 0.878 124 E CA -0.551 55.898 56.400 0.082 0.000 0.759 124 E CB 2.671 32.401 29.700 0.051 0.000 1.164 124 E HN 0.446 nan 8.360 nan 0.000 0.414 125 R N 2.611 123.128 120.500 0.029 0.000 2.136 125 R HA -0.272 4.067 4.340 -0.002 0.000 0.242 125 R C 0.742 177.016 176.300 -0.043 0.000 1.131 125 R CA 2.513 58.602 56.100 -0.018 0.000 0.937 125 R CB -0.008 30.282 30.300 -0.018 0.000 0.863 125 R HN 0.523 nan 8.270 nan 0.000 0.435 126 D N -0.964 119.428 120.400 -0.013 0.000 2.104 126 D HA -0.202 4.436 4.640 -0.002 0.000 0.194 126 D C 1.344 177.634 176.300 -0.017 0.000 0.994 126 D CA 1.486 55.472 54.000 -0.023 0.000 0.830 126 D CB -0.396 40.404 40.800 -0.001 0.000 0.959 126 D HN 0.432 nan 8.370 nan 0.000 0.452 127 W N 1.601 122.793 121.300 -0.179 0.000 2.407 127 W HA -0.002 4.656 4.660 -0.003 0.000 0.305 127 W C 2.312 178.653 176.519 -0.296 0.000 1.196 127 W CA 1.986 59.187 57.345 -0.240 0.000 1.311 127 W CB -0.605 28.693 29.460 -0.270 0.000 1.135 127 W HN -0.032 nan 8.180 nan 0.000 0.514 128 A N 0.772 123.426 122.820 -0.277 0.000 1.849 128 A HA -0.319 4.000 4.320 -0.002 0.000 0.217 128 A C 1.832 179.111 177.584 -0.508 0.000 1.202 128 A CA 2.356 54.093 52.037 -0.501 0.000 0.629 128 A CB -1.280 17.584 19.000 -0.228 0.000 0.834 128 A HN 0.474 nan 8.150 nan 0.000 0.447 129 E N 0.203 120.196 120.200 -0.344 0.000 2.147 129 E HA -0.176 4.172 4.350 -0.002 0.000 0.199 129 E C 1.712 178.093 176.600 -0.365 0.000 1.005 129 E CA 1.516 57.717 56.400 -0.333 0.000 0.810 129 E CB -0.302 29.258 29.700 -0.234 0.000 0.736 129 E HN 0.736 nan 8.360 nan 0.000 0.460 130 S N 0.005 115.484 115.700 -0.368 0.000 2.768 130 S HA 0.127 4.595 4.470 -0.002 0.000 0.246 130 S C 1.083 175.418 174.600 -0.442 0.000 1.006 130 S CA -0.123 57.872 58.200 -0.341 0.000 1.075 130 S CB -0.028 63.024 63.200 -0.246 0.000 0.786 130 S HN 0.202 nan 8.310 nan 0.000 0.468 131 M N -0.012 119.288 119.600 -0.500 0.000 2.806 131 M HA -0.237 4.241 4.480 -0.002 0.000 0.148 131 M C 1.265 177.103 176.300 -0.770 0.000 0.696 131 M CA 2.136 56.997 55.300 -0.730 0.000 0.564 131 M CB -2.859 29.337 32.600 -0.675 0.000 2.074 131 M HN 0.808 nan 8.290 nan 0.000 0.263 132 T N -2.098 112.179 114.554 -0.462 0.000 3.206 132 T HA 0.267 4.615 4.350 -0.002 0.000 0.253 132 T C 0.715 175.319 174.700 -0.161 0.000 1.042 132 T CA -0.170 61.742 62.100 -0.315 0.000 0.931 132 T CB 0.428 69.146 68.868 -0.250 0.000 1.029 132 T HN 0.273 nan 8.240 nan 0.000 0.564 133 Q N 1.402 121.149 119.800 -0.088 0.000 2.526 133 Q HA 0.300 4.638 4.340 -0.002 0.000 0.207 133 Q C 1.371 177.460 176.000 0.149 0.000 1.078 133 Q CA -0.123 55.718 55.803 0.063 0.000 1.041 133 Q CB 0.824 29.646 28.738 0.141 0.000 1.228 133 Q HN 0.222 nan 8.270 nan 0.000 0.603 134 K N 0.165 120.634 120.400 0.114 0.000 2.007 134 K HA -0.058 4.260 4.320 -0.002 0.000 0.206 134 K C 0.645 177.317 176.600 0.120 0.000 1.047 134 K CA 1.677 58.023 56.287 0.098 0.000 0.937 134 K CB -0.258 32.271 32.500 0.048 0.000 0.718 134 K HN 0.795 nan 8.250 nan 0.000 0.438 135 T N -3.894 110.692 114.554 0.053 0.000 2.812 135 T HA 0.763 5.111 4.350 -0.002 0.000 0.294 135 T C 0.087 174.671 174.700 -0.193 0.000 1.159 135 T CA -0.606 61.428 62.100 -0.111 0.000 1.008 135 T CB 1.583 70.403 68.868 -0.081 0.000 1.289 135 T HN 0.204 nan 8.240 nan 0.000 0.514 136 G N -0.599 107.981 108.800 -0.366 0.000 3.015 136 G HA2 0.751 4.710 3.960 -0.002 0.000 0.281 136 G HA3 0.751 4.710 3.960 -0.002 0.000 0.281 136 G C -1.603 173.080 174.900 -0.362 0.000 1.386 136 G CA -1.134 43.729 45.100 -0.395 0.000 0.959 136 G HN 0.908 nan 8.290 nan 0.000 0.522 137 I N 0.132 120.448 120.570 -0.424 0.000 2.533 137 I HA 0.487 4.656 4.170 -0.002 0.000 0.290 137 I C -0.638 175.334 176.117 -0.241 0.000 1.056 137 I CA -1.049 60.113 61.300 -0.229 0.000 1.057 137 I CB 2.118 40.090 38.000 -0.048 0.000 1.240 137 I HN 0.333 nan 8.210 nan 0.000 0.423 138 V N 5.646 125.502 119.914 -0.096 0.000 2.815 138 V HA 0.859 4.978 4.120 -0.002 0.000 0.314 138 V C -0.406 175.706 176.094 0.029 0.000 1.064 138 V CA 0.021 62.341 62.300 0.035 0.000 0.952 138 V CB 2.203 34.150 31.823 0.206 0.000 1.020 138 V HN 0.932 nan 8.190 nan 0.000 0.439 139 S N 3.152 118.875 115.700 0.038 0.000 2.596 139 S HA 1.035 5.503 4.470 -0.002 0.000 0.270 139 S C -0.365 174.188 174.600 -0.079 0.000 1.155 139 S CA -0.203 57.972 58.200 -0.042 0.000 0.827 139 S CB 1.520 64.680 63.200 -0.068 0.000 1.130 139 S HN 2.251 nan 8.310 nan 0.000 0.467 140 G N -0.297 108.375 108.800 -0.213 0.000 2.352 140 G HA2 0.383 4.341 3.960 -0.002 0.000 0.302 140 G HA3 0.383 4.341 3.960 -0.002 0.000 0.302 140 G C -1.516 173.177 174.900 -0.345 0.000 1.370 140 G CA -0.995 43.946 45.100 -0.266 0.000 0.918 140 G HN 0.648 nan 8.290 nan 0.000 0.610 141 F N 2.012 121.954 119.950 -0.012 0.000 2.894 141 F HA 0.491 5.017 4.527 -0.003 0.000 0.310 141 F C 1.501 177.297 175.800 -0.007 0.000 1.204 141 F CA 0.184 58.176 58.000 -0.013 0.000 1.290 141 F CB 0.577 39.570 39.000 -0.012 0.000 1.317 141 F HN 0.647 nan 8.300 nan 0.000 0.545 142 G N 0.311 109.167 108.800 0.093 0.000 2.557 142 G HA2 0.412 4.370 3.960 -0.002 0.000 0.292 142 G HA3 0.412 4.370 3.960 -0.002 0.000 0.292 142 G C -0.082 174.848 174.900 0.050 0.000 1.237 142 G CA -0.954 44.189 45.100 0.072 0.000 0.978 142 G HN 0.250 nan 8.290 nan 0.000 0.498 143 R N -0.723 119.802 120.500 0.041 0.000 2.537 143 R HA 0.160 4.498 4.340 -0.002 0.000 0.280 143 R C 1.698 177.982 176.300 -0.026 0.000 1.058 143 R CA 0.604 56.716 56.100 0.020 0.000 1.057 143 R CB 0.563 30.888 30.300 0.040 0.000 0.973 143 R HN 0.679 nan 8.270 nan 0.000 0.438 144 T N -1.272 113.219 114.554 -0.104 0.000 3.055 144 T HA -0.024 4.325 4.350 -0.002 0.000 0.265 144 T C 0.432 174.933 174.700 -0.333 0.000 1.111 144 T CA 0.756 62.708 62.100 -0.247 0.000 1.118 144 T CB -0.074 68.568 68.868 -0.378 0.000 0.909 144 T HN 0.669 nan 8.240 nan 0.000 0.501 148 K N 1.381 121.830 120.400 0.082 0.000 2.372 148 K HA 0.299 4.618 4.320 -0.002 0.000 0.200 148 K C 0.584 177.233 176.600 0.081 0.000 1.022 148 K CA 0.511 56.837 56.287 0.065 0.000 1.125 148 K CB 1.221 33.747 32.500 0.043 0.000 0.855 148 K HN 0.207 nan 8.250 nan 0.000 0.524 149 G N 1.643 110.515 108.800 0.121 0.000 2.508 149 G HA2 0.188 4.146 3.960 -0.002 0.000 0.278 149 G HA3 0.188 4.146 3.960 -0.002 0.000 0.278 149 G C 0.022 174.967 174.900 0.074 0.000 1.389 149 G CA -0.459 44.714 45.100 0.121 0.000 1.050 149 G HN 0.118 nan 8.290 nan 0.000 0.522 150 R N -0.617 119.917 120.500 0.058 0.000 2.758 150 R HA 0.439 4.778 4.340 -0.002 0.000 0.265 150 R C -0.576 175.746 176.300 0.038 0.000 1.016 150 R CA -0.936 55.191 56.100 0.046 0.000 1.040 150 R CB 0.505 30.831 30.300 0.043 0.000 1.152 150 R HN 0.402 nan 8.270 nan 0.000 0.503 151 Q N 0.960 120.790 119.800 0.049 0.000 2.304 151 Q HA 0.014 4.352 4.340 -0.002 0.000 0.301 151 Q C -0.193 175.843 176.000 0.061 0.000 1.063 151 Q CA 0.603 56.443 55.803 0.063 0.000 0.947 151 Q CB 0.653 29.434 28.738 0.072 0.000 1.201 151 Q HN 0.666 nan 8.270 nan 0.000 0.389 152 S N 1.025 116.776 115.700 0.084 0.000 2.632 152 S HA 0.374 4.842 4.470 -0.002 0.000 0.267 152 S C 0.492 175.186 174.600 0.158 0.000 1.276 152 S CA 0.051 58.307 58.200 0.092 0.000 0.998 152 S CB 0.707 63.954 63.200 0.078 0.000 0.953 152 S HN 0.790 nan 8.310 nan 0.000 0.547 153 T N 0.515 115.154 114.554 0.140 0.000 3.091 153 T HA 0.410 4.758 4.350 -0.002 0.000 0.277 153 T C 0.115 174.951 174.700 0.228 0.000 0.996 153 T CA -0.502 61.676 62.100 0.130 0.000 0.897 153 T CB 0.039 68.931 68.868 0.040 0.000 1.109 153 T HN 0.384 nan 8.240 nan 0.000 0.534 154 R N 1.682 122.331 120.500 0.247 0.000 2.343 154 R HA 0.463 4.801 4.340 -0.002 0.000 0.320 154 R C -0.781 175.580 176.300 0.102 0.000 0.956 154 R CA -1.061 55.147 56.100 0.180 0.000 0.836 154 R CB 1.715 32.051 30.300 0.060 0.000 1.151 154 R HN 0.283 nan 8.270 nan 0.000 0.450 155 L N 3.444 124.654 121.223 -0.021 0.000 2.559 155 L HA 0.068 4.406 4.340 -0.002 0.000 0.274 155 L C -0.186 176.464 176.870 -0.368 0.000 1.205 155 L CA 1.109 55.523 54.840 -0.710 0.000 0.907 155 L CB 0.137 41.837 42.059 -0.598 0.000 1.153 155 L HN 0.418 nan 8.230 nan 0.000 0.490 156 K N 5.687 125.865 120.400 -0.371 0.000 2.295 156 K HA 0.793 5.111 4.320 -0.002 0.000 0.239 156 K C -0.922 175.573 176.600 -0.174 0.000 0.991 156 K CA -0.908 55.259 56.287 -0.200 0.000 0.845 156 K CB 2.075 34.498 32.500 -0.129 0.000 1.197 156 K HN 0.733 nan 8.250 nan 0.000 0.441 157 M N 0.307 119.841 119.600 -0.110 0.000 2.470 157 M HA 0.599 5.078 4.480 -0.002 0.000 0.285 157 M C -1.848 174.425 176.300 -0.045 0.000 1.213 157 M CA -1.123 54.131 55.300 -0.077 0.000 0.901 157 M CB 1.875 34.426 32.600 -0.081 0.000 1.718 157 M HN 0.409 nan 8.290 nan 0.000 0.469 158 L N 1.038 122.245 121.223 -0.027 0.000 2.482 158 L HA 0.610 4.948 4.340 -0.002 0.000 0.263 158 L C -1.402 175.454 176.870 -0.023 0.000 0.957 158 L CA -0.225 54.606 54.840 -0.015 0.000 0.836 158 L CB 2.484 44.544 42.059 0.001 0.000 1.324 158 L HN 0.985 nan 8.230 nan 0.000 0.406 159 E N 3.756 123.943 120.200 -0.022 0.000 2.105 159 E HA 0.531 4.880 4.350 -0.002 0.000 0.285 159 E C -1.134 175.440 176.600 -0.044 0.000 1.055 159 E CA -0.684 55.692 56.400 -0.040 0.000 0.843 159 E CB 0.934 30.622 29.700 -0.020 0.000 1.067 159 E HN 0.593 nan 8.360 nan 0.000 0.398 160 V N 2.790 122.653 119.914 -0.084 0.000 2.370 160 V HA 0.560 4.679 4.120 -0.002 0.000 0.283 160 V C -2.532 173.477 176.094 -0.140 0.000 1.023 160 V CA -2.652 59.605 62.300 -0.071 0.000 0.857 160 V CB 0.973 32.770 31.823 -0.044 0.000 0.985 160 V HN 0.595 nan 8.190 nan 0.000 0.443 161 P HA 0.305 nan 4.420 nan 0.000 0.274 161 P C -1.029 176.217 177.300 -0.091 0.000 1.237 161 P CA -0.041 63.016 63.100 -0.072 0.000 0.793 161 P CB 0.272 31.970 31.700 -0.003 0.000 0.977 162 Y N -0.028 120.274 120.300 0.003 0.000 2.336 162 Y HA 0.265 4.813 4.550 -0.003 0.000 0.331 162 Y C 0.597 176.451 175.900 -0.077 0.000 1.211 162 Y CA 0.154 58.250 58.100 -0.008 0.000 1.346 162 Y CB 0.480 38.923 38.460 -0.028 0.000 1.271 162 Y HN 0.017 nan 8.280 nan 0.000 0.538 163 V N 2.749 122.711 119.914 0.080 0.000 2.513 163 V HA 0.140 4.258 4.120 -0.002 0.000 0.299 163 V C -0.397 175.649 176.094 -0.080 0.000 1.035 163 V CA -1.302 60.905 62.300 -0.154 0.000 0.889 163 V CB 1.715 33.236 31.823 -0.504 0.000 0.988 163 V HN 0.715 nan 8.190 nan 0.000 0.440 164 D N 2.531 122.872 120.400 -0.100 0.000 2.488 164 D HA 0.016 4.655 4.640 -0.002 0.000 0.238 164 D C 1.281 177.553 176.300 -0.048 0.000 1.138 164 D CA 0.348 54.310 54.000 -0.062 0.000 0.873 164 D CB 0.749 41.521 40.800 -0.048 0.000 1.183 164 D HN 0.517 nan 8.370 nan 0.000 0.458 165 R N 3.336 123.818 120.500 -0.030 0.000 2.094 165 R HA -0.241 4.098 4.340 -0.002 0.000 0.239 165 R C 1.974 178.280 176.300 0.009 0.000 1.137 165 R CA 2.052 58.150 56.100 -0.004 0.000 0.943 165 R CB -0.318 29.975 30.300 -0.012 0.000 0.850 165 R HN 0.755 nan 8.270 nan 0.000 0.433 166 N N -0.565 118.136 118.700 0.002 0.000 2.007 166 N HA -0.189 4.550 4.740 -0.002 0.000 0.197 166 N C 1.495 177.023 175.510 0.030 0.000 1.050 166 N CA 2.114 55.174 53.050 0.015 0.000 0.856 166 N CB -0.123 38.368 38.487 0.007 0.000 1.050 166 N HN 0.147 nan 8.380 nan 0.000 0.423 167 S N 0.433 116.146 115.700 0.021 0.000 2.380 167 S HA -0.235 4.234 4.470 -0.002 0.000 0.229 167 S C 2.294 176.947 174.600 0.088 0.000 1.043 167 S CA 1.248 59.477 58.200 0.049 0.000 1.038 167 S CB -0.959 62.248 63.200 0.011 0.000 0.872 167 S HN 0.606 nan 8.310 nan 0.000 0.456 168 c N 2.576 121.196 118.600 0.032 0.000 2.504 168 c HA -0.153 4.416 4.570 -0.002 0.000 0.285 168 c C 2.547 176.708 174.090 0.119 0.000 1.225 168 c CA 1.450 57.821 56.329 0.070 0.000 1.755 168 c CB -1.267 41.258 42.510 0.024 0.000 2.065 168 c HN 0.631 nan 8.230 nan 0.000 0.452 169 K N 0.403 120.858 120.400 0.092 0.000 2.107 169 K HA -0.243 4.076 4.320 -0.002 0.000 0.211 169 K C 1.942 178.600 176.600 0.097 0.000 1.049 169 K CA 1.889 58.236 56.287 0.100 0.000 0.927 169 K CB -0.513 32.031 32.500 0.074 0.000 0.714 169 K HN 0.568 nan 8.250 nan 0.000 0.452 170 L N 1.200 122.474 121.223 0.084 0.000 2.093 170 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 170 L C 2.522 179.442 176.870 0.084 0.000 1.085 170 L CA 1.474 56.357 54.840 0.073 0.000 0.755 170 L CB -0.437 41.660 42.059 0.062 0.000 0.904 170 L HN 0.330 nan 8.230 nan 0.000 0.435 171 S N -2.386 113.392 115.700 0.129 0.000 2.561 171 S HA -0.036 4.432 4.470 -0.002 0.000 0.225 171 S C 0.997 175.653 174.600 0.093 0.000 0.977 171 S CA -0.061 58.212 58.200 0.121 0.000 0.926 171 S CB -0.054 63.285 63.200 0.233 0.000 0.769 171 S HN 0.230 nan 8.310 nan 0.000 0.533 172 S N 0.766 116.541 115.700 0.125 0.000 2.442 172 S HA 0.450 4.919 4.470 -0.002 0.000 0.297 172 S C 0.475 175.138 174.600 0.105 0.000 1.131 172 S CA -0.699 57.599 58.200 0.163 0.000 1.092 172 S CB 1.124 64.479 63.200 0.258 0.000 0.998 172 S HN 0.281 nan 8.310 nan 0.000 0.478 173 S N 4.088 119.812 115.700 0.040 0.000 2.786 173 S HA 0.297 4.766 4.470 -0.002 0.000 0.223 173 S C -0.780 173.518 174.600 -0.504 0.000 0.956 173 S CA 0.137 58.215 58.200 -0.204 0.000 0.961 173 S CB -0.531 62.501 63.200 -0.279 0.000 0.784 173 S HN 0.609 nan 8.310 nan 0.000 0.519 174 F N -0.139 119.878 119.950 0.112 0.000 2.613 174 F HA 0.450 4.974 4.527 -0.005 0.000 0.314 174 F C -0.128 175.740 175.800 0.113 0.000 1.075 174 F CA -1.535 56.507 58.000 0.070 0.000 0.945 174 F CB 0.968 39.969 39.000 0.003 0.000 1.310 174 F HN -0.134 nan 8.300 nan 0.000 0.467 175 I N 4.752 125.493 120.570 0.285 0.000 2.578 175 I HA 0.137 4.305 4.170 -0.002 0.000 0.286 175 I C -0.583 175.677 176.117 0.238 0.000 1.126 175 I CA -0.122 61.295 61.300 0.194 0.000 1.380 175 I CB -0.067 38.010 38.000 0.128 0.000 1.408 175 I HN 0.252 nan 8.210 nan 0.000 0.532 176 I N 8.307 129.016 120.570 0.232 0.000 2.243 176 I HA 0.037 4.205 4.170 -0.002 0.000 0.297 176 I C 1.310 177.522 176.117 0.157 0.000 1.161 176 I CA 0.029 61.471 61.300 0.236 0.000 1.298 176 I CB -0.561 37.550 38.000 0.185 0.000 1.475 176 I HN 0.627 nan 8.210 nan 0.000 0.561 177 T N 3.007 117.649 114.554 0.148 0.000 2.619 177 T HA -0.002 4.347 4.350 -0.002 0.000 0.330 177 T C 0.878 175.613 174.700 0.058 0.000 1.037 177 T CA 0.122 62.272 62.100 0.084 0.000 1.005 177 T CB 0.664 69.566 68.868 0.056 0.000 1.084 177 T HN 0.586 nan 8.240 nan 0.000 0.521 178 Q N 0.344 120.146 119.800 0.002 0.000 2.322 178 Q HA 0.137 4.475 4.340 -0.002 0.000 0.203 178 Q C 0.693 176.665 176.000 -0.047 0.000 0.923 178 Q CA -0.054 55.736 55.803 -0.021 0.000 0.949 178 Q CB 0.044 28.753 28.738 -0.048 0.000 1.039 178 Q HN 0.546 nan 8.270 nan 0.000 0.496 179 N N -0.096 118.584 118.700 -0.033 0.000 2.204 179 N HA 0.204 4.942 4.740 -0.002 0.000 0.219 179 N C -0.169 175.439 175.510 0.163 0.000 1.151 179 N CA 0.331 53.402 53.050 0.035 0.000 0.867 179 N CB 0.777 39.217 38.487 -0.078 0.000 1.043 179 N HN 0.205 nan 8.380 nan 0.000 0.516 180 M N 0.237 119.935 119.600 0.163 0.000 2.690 180 M HA 0.541 5.019 4.480 -0.002 0.000 0.302 180 M C -1.318 175.144 176.300 0.271 0.000 1.234 180 M CA -1.042 54.373 55.300 0.192 0.000 0.853 180 M CB 2.618 35.325 32.600 0.178 0.000 1.748 180 M HN -0.026 nan 8.290 nan 0.000 0.469 181 F N -1.470 118.508 119.950 0.046 0.000 2.688 181 F HA 0.700 5.226 4.527 -0.002 0.000 0.308 181 F C -1.671 174.157 175.800 0.046 0.000 1.117 181 F CA -1.287 56.725 58.000 0.021 0.000 0.976 181 F CB 0.532 39.526 39.000 -0.009 0.000 1.291 181 F HN 0.521 nan 8.300 nan 0.000 0.439 182 c N 2.553 121.216 118.600 0.105 0.000 2.459 182 c HA 0.979 5.548 4.570 -0.002 0.000 0.374 182 c C 0.346 174.481 174.090 0.075 0.000 1.241 182 c CA 0.412 56.741 56.329 -0.000 0.000 2.352 182 c CB 0.495 42.955 42.510 -0.082 0.000 2.490 182 c HN 1.149 nan 8.230 nan 0.000 0.583 183 A N 1.439 124.286 122.820 0.045 0.000 2.594 183 A HA 0.891 5.210 4.320 -0.002 0.000 0.296 183 A C -0.236 177.420 177.584 0.121 0.000 1.061 183 A CA 0.389 52.429 52.037 0.005 0.000 0.689 183 A CB 0.870 19.701 19.000 -0.282 0.000 1.280 183 A HN 2.321 nan 8.150 nan 0.000 0.406 184 G N -0.168 108.685 108.800 0.088 0.000 2.250 184 G HA2 0.347 4.306 3.960 -0.002 0.000 0.196 184 G HA3 0.347 4.306 3.960 -0.002 0.000 0.196 184 G C 1.083 176.117 174.900 0.223 0.000 1.308 184 G CA 0.791 45.994 45.100 0.172 0.000 1.207 184 G HN 2.272 nan 8.290 nan 0.000 0.505 185 T N -0.596 113.958 114.554 0.000 0.000 2.774 185 T HA -0.261 4.087 4.350 -0.002 0.000 0.264 185 T C 1.299 175.998 174.700 -0.001 0.000 1.037 185 T CA 2.374 64.465 62.100 -0.015 0.000 1.152 185 T CB -0.420 68.446 68.868 -0.003 0.000 0.842 185 T HN 0.747 nan 8.240 nan 0.000 0.483 186 K N 1.593 122.005 120.400 0.020 0.000 2.524 186 K HA -0.045 4.273 4.320 -0.002 0.000 0.279 186 K C 0.466 177.079 176.600 0.021 0.000 0.993 186 K CA 0.002 56.303 56.287 0.023 0.000 1.030 186 K CB 0.315 32.835 32.500 0.034 0.000 0.891 186 K HN 0.228 nan 8.250 nan 0.000 0.488 187 Q N 3.295 123.108 119.800 0.021 0.000 2.600 187 Q HA 0.031 4.370 4.340 -0.002 0.000 0.276 187 Q C -0.846 175.177 176.000 0.038 0.000 1.006 187 Q CA 0.681 56.500 55.803 0.027 0.000 0.942 187 Q CB -0.084 28.672 28.738 0.031 0.000 1.383 187 Q HN 0.481 nan 8.270 nan 0.000 0.414 188 E N 0.939 121.161 120.200 0.036 0.000 2.224 188 E HA 0.422 4.771 4.350 -0.002 0.000 0.265 188 E C -1.252 175.376 176.600 0.045 0.000 0.878 188 E CA -0.413 56.010 56.400 0.038 0.000 0.759 188 E CB 1.457 31.177 29.700 0.034 0.000 1.164 188 E HN 0.038 nan 8.360 nan 0.000 0.414 189 D N 1.212 121.638 120.400 0.044 0.000 2.783 189 D HA 0.337 4.975 4.640 -0.002 0.000 0.253 189 D C -1.407 174.916 176.300 0.039 0.000 1.206 189 D CA -0.394 53.637 54.000 0.052 0.000 0.740 189 D CB 1.081 41.902 40.800 0.035 0.000 1.313 189 D HN 0.435 nan 8.370 nan 0.000 0.427 190 A N 0.589 123.437 122.820 0.046 0.000 2.310 190 A HA 0.692 5.011 4.320 -0.002 0.000 0.260 190 A C 0.211 177.789 177.584 -0.011 0.000 1.112 190 A CA 0.044 52.094 52.037 0.021 0.000 0.804 190 A CB 0.462 19.478 19.000 0.028 0.000 1.081 190 A HN 0.820 nan 8.150 nan 0.000 0.499 191 c N -2.144 116.453 118.600 -0.005 0.000 3.293 191 c HA 0.569 5.138 4.570 -0.002 0.000 0.362 191 c C -0.261 173.844 174.090 0.024 0.000 1.539 191 c CA -0.455 55.877 56.329 0.004 0.000 1.201 191 c CB 0.864 43.386 42.510 0.021 0.000 1.770 191 c HN 1.154 nan 8.230 nan 0.000 0.440 192 Q N 0.649 120.476 119.800 0.045 0.000 2.352 192 Q HA 0.384 4.722 4.340 -0.002 0.000 0.326 192 Q C 1.101 177.148 176.000 0.078 0.000 1.135 192 Q CA 2.705 58.553 55.803 0.075 0.000 1.000 192 Q CB 0.091 28.876 28.738 0.079 0.000 1.237 192 Q HN 2.001 nan 8.270 nan 0.000 0.409 193 G N 3.148 112.005 108.800 0.096 0.000 2.299 193 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.237 193 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.237 193 G C 0.481 175.419 174.900 0.064 0.000 1.027 193 G CA 0.338 45.491 45.100 0.088 0.000 0.619 193 G HN 0.710 nan 8.290 nan 0.000 0.513 194 D N 1.215 121.645 120.400 0.051 0.000 2.354 194 D HA 0.208 4.846 4.640 -0.002 0.000 0.209 194 D C 1.339 177.652 176.300 0.023 0.000 1.015 194 D CA 0.736 54.756 54.000 0.033 0.000 0.867 194 D CB 0.099 40.913 40.800 0.025 0.000 0.933 194 D HN 0.406 nan 8.370 nan 0.000 0.520 195 S N -0.090 115.631 115.700 0.035 0.000 2.571 195 S HA 0.225 4.694 4.470 -0.002 0.000 0.298 195 S C 1.644 176.202 174.600 -0.069 0.000 1.280 195 S CA 0.807 59.032 58.200 0.042 0.000 1.052 195 S CB 0.628 63.911 63.200 0.139 0.000 0.799 195 S HN 0.482 nan 8.310 nan 0.000 0.501 196 G N 1.851 110.601 108.800 -0.083 0.000 2.189 196 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.267 196 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.267 196 G C 0.480 175.370 174.900 -0.017 0.000 0.975 196 G CA 0.199 45.235 45.100 -0.107 0.000 0.644 196 G HN 1.163 nan 8.290 nan 0.000 0.537 197 G N 0.299 109.113 108.800 0.023 0.000 2.651 197 G HA2 0.568 4.527 3.960 -0.002 0.000 0.260 197 G HA3 0.568 4.527 3.960 -0.002 0.000 0.260 197 G C -2.075 172.904 174.900 0.130 0.000 1.216 197 G CA -0.222 44.921 45.100 0.070 0.000 0.913 197 G HN 0.360 nan 8.290 nan 0.000 0.535 198 P HA 0.186 nan 4.420 nan 0.000 0.296 198 P C -1.233 176.187 177.300 0.200 0.000 1.306 198 P CA -0.277 62.932 63.100 0.182 0.000 0.818 198 P CB 1.532 33.355 31.700 0.205 0.000 0.969 199 H N 4.078 123.220 119.070 0.120 0.000 2.638 199 H HA 0.431 4.985 4.556 -0.002 0.000 0.317 199 H C -1.087 174.271 175.328 0.050 0.000 1.006 199 H CA -0.595 55.494 56.048 0.068 0.000 1.222 199 H CB 1.176 30.959 29.762 0.036 0.000 1.419 199 H HN 0.205 nan 8.280 nan 0.000 0.489 200 V N 2.721 122.484 119.914 -0.251 0.000 3.046 200 V HA 0.688 4.807 4.120 -0.002 0.000 0.316 200 V C -0.230 175.801 176.094 -0.105 0.000 1.104 200 V CA -0.838 61.391 62.300 -0.118 0.000 1.006 200 V CB 1.902 33.590 31.823 -0.225 0.000 1.058 200 V HN 0.720 nan 8.190 nan 0.000 0.440 201 T N 2.497 117.093 114.554 0.069 0.000 2.840 201 T HA 0.473 4.821 4.350 -0.002 0.000 0.287 201 T C -0.301 174.452 174.700 0.088 0.000 0.991 201 T CA -0.463 61.694 62.100 0.095 0.000 0.964 201 T CB 1.156 70.118 68.868 0.157 0.000 0.954 201 T HN 0.989 nan 8.240 nan 0.000 0.438 202 R N 2.927 123.387 120.500 -0.066 0.000 2.490 202 R HA 0.456 4.795 4.340 -0.002 0.000 0.280 202 R C -1.413 174.889 176.300 0.003 0.000 1.077 202 R CA -0.233 55.641 56.100 -0.377 0.000 1.065 202 R CB 0.366 30.269 30.300 -0.663 0.000 1.003 202 R HN 0.546 nan 8.270 nan 0.000 0.470 203 F N 4.587 124.486 119.950 -0.085 0.000 2.745 203 F HA 0.262 4.788 4.527 -0.002 0.000 0.343 203 F C -0.730 175.105 175.800 0.058 0.000 1.196 203 F CA -0.703 57.339 58.000 0.070 0.000 1.021 203 F CB 0.897 40.062 39.000 0.275 0.000 1.297 203 F HN 0.785 nan 8.300 nan 0.000 0.486 204 K N 4.772 124.876 120.400 -0.493 0.000 3.244 204 K HA -0.234 4.085 4.320 -0.002 0.000 0.270 204 K C -0.461 176.034 176.600 -0.175 0.000 1.016 204 K CA 1.099 57.173 56.287 -0.356 0.000 0.754 204 K CB -1.151 31.111 32.500 -0.397 0.000 1.326 204 K HN 0.847 nan 8.250 nan 0.000 0.465 205 D N -1.558 118.725 120.400 -0.196 0.000 2.911 205 D HA -0.138 4.501 4.640 -0.002 0.000 0.227 205 D C -0.536 175.684 176.300 -0.133 0.000 1.164 205 D CA 2.023 55.931 54.000 -0.153 0.000 0.782 205 D CB -0.820 39.954 40.800 -0.044 0.000 1.094 205 D HN 0.435 nan 8.370 nan 0.000 0.425 206 T N -0.039 114.379 114.554 -0.227 0.000 2.861 206 T HA 0.518 4.866 4.350 -0.002 0.000 0.287 206 T C -0.557 173.883 174.700 -0.434 0.000 1.003 206 T CA -0.516 61.465 62.100 -0.198 0.000 0.977 206 T CB 1.170 69.960 68.868 -0.130 0.000 0.996 206 T HN -0.102 nan 8.240 nan 0.000 0.448 207 Y N 1.852 121.904 120.300 -0.413 0.000 2.341 207 Y HA 0.649 5.197 4.550 -0.003 0.000 0.337 207 Y C -0.398 175.045 175.900 -0.762 0.000 1.014 207 Y CA -1.163 56.626 58.100 -0.519 0.000 1.111 207 Y CB 0.913 38.941 38.460 -0.721 0.000 1.194 207 Y HN 0.519 nan 8.280 nan 0.000 0.462 208 F N 1.319 121.237 119.950 -0.054 0.000 2.469 208 F HA 0.512 5.037 4.527 -0.003 0.000 0.332 208 F C -0.375 175.385 175.800 -0.066 0.000 1.103 208 F CA -1.455 56.526 58.000 -0.032 0.000 0.979 208 F CB 1.344 40.388 39.000 0.074 0.000 1.137 208 F HN 0.081 nan 8.300 nan 0.000 0.463 209 V N 1.786 121.768 119.914 0.114 0.000 2.450 209 V HA 0.131 4.249 4.120 -0.002 0.000 0.281 209 V C 0.651 176.860 176.094 0.191 0.000 1.019 209 V CA 0.412 62.770 62.300 0.096 0.000 1.062 209 V CB 0.093 31.979 31.823 0.106 0.000 0.979 209 V HN 1.031 nan 8.190 nan 0.000 0.477 210 T N 0.619 115.324 114.554 0.253 0.000 2.959 210 T HA 0.491 4.839 4.350 -0.002 0.000 0.254 210 T C 0.684 175.588 174.700 0.339 0.000 1.003 210 T CA 0.433 62.695 62.100 0.269 0.000 0.950 210 T CB 0.773 69.825 68.868 0.307 0.000 1.090 210 T HN 1.010 nan 8.240 nan 0.000 0.503 211 G N 0.511 109.574 108.800 0.439 0.000 2.687 211 G HA2 0.681 4.640 3.960 -0.002 0.000 0.291 211 G HA3 0.681 4.640 3.960 -0.002 0.000 0.291 211 G C -2.091 173.011 174.900 0.336 0.000 1.420 211 G CA -1.000 44.359 45.100 0.431 0.000 0.796 211 G HN 0.327 nan 8.290 nan 0.000 0.485 212 I N 0.873 121.614 120.570 0.285 0.000 2.500 212 I HA 0.227 4.396 4.170 -0.002 0.000 0.286 212 I C -0.110 176.099 176.117 0.153 0.000 1.063 212 I CA -0.930 60.485 61.300 0.192 0.000 1.062 212 I CB 2.178 40.222 38.000 0.075 0.000 1.223 212 I HN 0.182 nan 8.210 nan 0.000 0.435 213 V N 4.933 124.938 119.914 0.151 0.000 2.506 213 V HA -0.083 4.035 4.120 -0.002 0.000 0.296 213 V C 1.002 177.054 176.094 -0.070 0.000 1.004 213 V CA 0.878 63.124 62.300 -0.091 0.000 1.150 213 V CB 0.712 32.525 31.823 -0.016 0.000 0.911 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.211 120.794 115.700 -0.194 0.000 2.942 214 S HA 0.360 4.829 4.470 -0.002 0.000 0.220 214 S C 0.018 174.728 174.600 0.185 0.000 0.945 214 S CA 0.262 58.530 58.200 0.113 0.000 0.851 214 S CB 0.515 63.806 63.200 0.152 0.000 0.820 214 S HN 0.915 nan 8.310 nan 0.000 0.624 215 W N -0.459 120.709 121.300 -0.220 0.000 2.881 215 W HA 0.592 5.256 4.660 0.006 0.000 0.380 215 W C -0.844 175.529 176.519 -0.244 0.000 1.170 215 W CA -0.532 56.662 57.345 -0.252 0.000 1.171 215 W CB 0.292 29.526 29.460 -0.376 0.000 1.464 215 W HN 0.562 nan 8.180 nan 0.000 0.574 216 G N 0.509 109.239 108.800 -0.116 0.000 2.667 216 G HA2 0.433 4.392 3.960 -0.002 0.000 0.294 216 G HA3 0.433 4.392 3.960 -0.002 0.000 0.294 216 G C -1.622 173.341 174.900 0.105 0.000 1.467 216 G CA -0.874 44.068 45.100 -0.263 0.000 0.852 216 G HN 0.474 nan 8.290 nan 0.000 0.521 220 c N -0.166 118.436 118.600 0.004 0.000 2.397 220 c HA 0.749 5.318 4.570 -0.002 0.000 0.325 220 c C 1.225 175.317 174.090 0.004 0.000 1.201 220 c CA 0.688 57.018 56.329 0.002 0.000 1.377 220 c CB 0.141 42.665 42.510 0.023 0.000 2.038 220 c HN 2.492 nan 8.230 nan 0.000 0.457 221 A N 2.496 125.312 122.820 -0.006 0.000 3.661 221 A HA -0.236 4.082 4.320 -0.002 0.000 0.269 221 A C 1.511 179.076 177.584 -0.031 0.000 1.056 221 A CA 1.868 53.903 52.037 -0.004 0.000 1.159 221 A CB -1.659 17.354 19.000 0.023 0.000 1.105 221 A HN 0.917 nan 8.150 nan 0.000 0.907 222 R N -1.499 118.976 120.500 -0.042 0.000 0.880 222 R HA 0.135 4.474 4.340 -0.002 0.000 0.049 222 R C 2.087 178.328 176.300 -0.099 0.000 0.419 222 R CA 1.218 57.284 56.100 -0.057 0.000 2.148 222 R CB -0.848 29.423 30.300 -0.048 0.000 0.466 222 R HN 1.599 nan 8.270 nan 0.000 0.800 223 G N 0.536 109.199 108.800 -0.228 0.000 2.375 223 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.266 223 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.266 223 G C -0.131 174.520 174.900 -0.416 0.000 1.020 223 G CA 1.510 46.454 45.100 -0.259 0.000 0.664 223 G HN 0.222 nan 8.290 nan 0.000 0.574 224 K N -0.311 119.836 120.400 -0.421 0.000 2.221 224 K HA 0.668 4.986 4.320 -0.002 0.000 0.258 224 K C -0.503 175.791 176.600 -0.509 0.000 0.944 224 K CA -0.807 55.250 56.287 -0.383 0.000 0.823 224 K CB 1.460 33.867 32.500 -0.155 0.000 1.113 224 K HN 0.220 nan 8.250 nan 0.000 0.431 225 Y N -0.811 119.451 120.300 -0.063 0.000 2.732 225 Y HA 0.586 5.134 4.550 -0.003 0.000 0.327 225 Y C 1.243 177.048 175.900 -0.159 0.000 1.162 225 Y CA -0.972 57.085 58.100 -0.072 0.000 1.238 225 Y CB 0.767 39.200 38.460 -0.044 0.000 1.443 225 Y HN 0.620 nan 8.280 nan 0.000 0.584 226 G N 0.975 109.825 108.800 0.084 0.000 2.335 226 G HA2 0.540 4.498 3.960 -0.002 0.000 0.316 226 G HA3 0.540 4.498 3.960 -0.002 0.000 0.316 226 G C -1.173 173.522 174.900 -0.342 0.000 1.129 226 G CA -0.411 44.590 45.100 -0.166 0.000 0.899 226 G HN 0.264 nan 8.290 nan 0.000 0.448 227 I N 2.579 122.671 120.570 -0.797 0.000 2.304 227 I HA 0.344 4.513 4.170 -0.002 0.000 0.291 227 I C -0.668 174.912 176.117 -0.896 0.000 1.018 227 I CA -1.296 59.483 61.300 -0.867 0.000 1.260 227 I CB 0.237 37.305 38.000 -1.553 0.000 1.390 227 I HN 0.330 nan 8.210 nan 0.000 0.475 228 Y N 3.099 122.972 120.300 -0.712 0.000 2.549 228 Y HA 0.404 4.953 4.550 -0.001 0.000 0.339 228 Y C 0.912 176.580 175.900 -0.387 0.000 1.053 228 Y CA -1.071 56.648 58.100 -0.634 0.000 1.105 228 Y CB 1.206 39.027 38.460 -1.065 0.000 1.258 228 Y HN 0.343 nan 8.280 nan 0.000 0.478 229 T N 2.477 117.056 114.554 0.042 0.000 2.727 229 T HA 0.085 4.433 4.350 -0.002 0.000 0.295 229 T C 0.029 174.947 174.700 0.363 0.000 0.915 229 T CA -0.671 61.516 62.100 0.145 0.000 1.066 229 T CB -0.188 68.692 68.868 0.020 0.000 0.891 229 T HN 0.366 nan 8.240 nan 0.000 0.516 230 K N 4.281 124.976 120.400 0.491 0.000 2.319 230 K HA 0.027 4.346 4.320 -0.002 0.000 0.277 230 K C 1.067 177.877 176.600 0.351 0.000 1.111 230 K CA -0.210 56.349 56.287 0.454 0.000 1.093 230 K CB -0.065 32.588 32.500 0.254 0.000 0.910 230 K HN 0.367 nan 8.250 nan 0.000 0.452 231 V N 3.375 123.472 119.914 0.304 0.000 2.490 231 V HA -0.258 3.861 4.120 -0.002 0.000 0.250 231 V C 2.446 178.687 176.094 0.245 0.000 1.061 231 V CA 2.278 64.756 62.300 0.296 0.000 1.064 231 V CB -0.729 31.235 31.823 0.236 0.000 0.670 231 V HN 0.993 nan 8.190 nan 0.000 0.461 232 T N -0.959 113.657 114.554 0.103 0.000 2.833 232 T HA -0.164 4.184 4.350 -0.002 0.000 0.269 232 T C 1.818 176.522 174.700 0.006 0.000 1.054 232 T CA 1.454 63.574 62.100 0.034 0.000 1.135 232 T CB -0.434 68.394 68.868 -0.067 0.000 0.869 232 T HN 0.471 nan 8.240 nan 0.000 0.466 233 A N 0.247 123.035 122.820 -0.054 0.000 2.121 233 A HA 0.291 4.610 4.320 -0.002 0.000 0.218 233 A C 1.393 178.667 177.584 -0.516 0.000 1.154 233 A CA 0.556 52.397 52.037 -0.328 0.000 0.679 233 A CB -0.752 17.933 19.000 -0.526 0.000 0.795 233 A HN 0.633 nan 8.150 nan 0.000 0.458 234 F N -1.336 118.673 119.950 0.097 0.000 2.698 234 F HA 0.326 4.851 4.527 -0.003 0.000 0.304 234 F C 1.303 177.267 175.800 0.274 0.000 1.108 234 F CA -0.418 57.710 58.000 0.212 0.000 1.263 234 F CB -0.009 39.084 39.000 0.155 0.000 1.013 234 F HN 0.019 nan 8.300 nan 0.000 0.532 235 L N 0.068 121.459 121.223 0.281 0.000 2.013 235 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 235 L C 2.830 179.827 176.870 0.211 0.000 1.073 235 L CA 1.395 56.368 54.840 0.222 0.000 0.753 235 L CB -0.402 41.736 42.059 0.132 0.000 0.890 235 L HN 0.072 nan 8.230 nan 0.000 0.432 236 K N -0.406 120.109 120.400 0.192 0.000 2.057 236 K HA -0.242 4.077 4.320 -0.002 0.000 0.206 236 K C 1.968 178.690 176.600 0.204 0.000 1.050 236 K CA 1.598 57.979 56.287 0.156 0.000 0.935 236 K CB -0.480 32.096 32.500 0.127 0.000 0.715 236 K HN 0.386 nan 8.250 nan 0.000 0.439 237 W N 1.369 122.762 121.300 0.155 0.000 2.374 237 W HA -0.103 4.556 4.660 -0.002 0.000 0.288 237 W C 1.674 178.276 176.519 0.139 0.000 1.218 237 W CA 1.214 58.674 57.345 0.192 0.000 1.245 237 W CB -0.077 29.622 29.460 0.399 0.000 1.126 237 W HN -0.028 nan 8.180 nan 0.000 0.545 238 I N 0.105 120.905 120.570 0.384 0.000 2.286 238 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 238 I C 2.471 178.519 176.117 -0.114 0.000 1.104 238 I CA 1.734 63.126 61.300 0.153 0.000 1.397 238 I CB -0.769 37.409 38.000 0.297 0.000 1.072 238 I HN -0.015 nan 8.210 nan 0.000 0.417 239 D N 1.453 121.827 120.400 -0.042 0.000 2.104 239 D HA -0.215 4.424 4.640 -0.002 0.000 0.194 239 D C 2.282 178.477 176.300 -0.176 0.000 0.994 239 D CA 1.636 55.584 54.000 -0.087 0.000 0.830 239 D CB 0.059 40.846 40.800 -0.020 0.000 0.959 239 D HN 0.187 nan 8.370 nan 0.000 0.452 240 R N 0.201 120.584 120.500 -0.195 0.000 2.083 240 R HA -0.104 4.235 4.340 -0.002 0.000 0.237 240 R C 2.666 178.762 176.300 -0.340 0.000 1.137 240 R CA 1.773 57.733 56.100 -0.235 0.000 0.951 240 R CB -0.246 29.915 30.300 -0.232 0.000 0.851 240 R HN 0.226 nan 8.270 nan 0.000 0.434 241 S N 0.329 115.703 115.700 -0.544 0.000 2.419 241 S HA -0.185 4.284 4.470 -0.002 0.000 0.235 241 S C 1.910 176.229 174.600 -0.468 0.000 1.019 241 S CA 1.357 59.213 58.200 -0.574 0.000 0.982 241 S CB -0.228 62.455 63.200 -0.861 0.000 0.789 241 S HN 0.255 nan 8.310 nan 0.000 0.490 242 M N 0.584 119.848 119.600 -0.560 0.000 2.287 242 M HA 0.151 4.629 4.480 -0.002 0.000 0.266 242 M C 2.249 178.419 176.300 -0.216 0.000 1.079 242 M CA 0.934 55.781 55.300 -0.755 0.000 1.146 242 M CB -0.261 31.938 32.600 -0.669 0.000 1.374 242 M HN 0.088 nan 8.290 nan 0.000 0.435 243 K N 1.075 121.377 120.400 -0.164 0.000 2.218 243 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 243 K C 0.708 177.284 176.600 -0.040 0.000 1.046 243 K CA 1.219 57.462 56.287 -0.074 0.000 0.933 243 K CB -0.343 32.108 32.500 -0.081 0.000 0.728 243 K HN 0.531 nan 8.250 nan 0.000 0.454 244 T N 0.000 114.525 114.554 -0.048 0.000 3.816 244 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 244 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 244 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658