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 2uwl_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 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 0.000 176.070 176.117 -0.078 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 17 V N 5.008 124.879 119.914 -0.071 0.000 2.407 17 V HA 0.811 4.927 4.120 -0.006 0.000 0.278 17 V C 0.987 177.038 176.094 -0.072 0.000 1.037 17 V CA 0.786 63.020 62.300 -0.111 0.000 0.900 17 V CB 0.645 32.428 31.823 -0.068 0.000 0.983 17 V HN 1.187 nan 8.190 nan 0.000 0.459 18 G N 3.921 112.669 108.800 -0.087 0.000 2.553 18 G HA2 0.308 4.264 3.960 -0.006 0.000 0.242 18 G HA3 0.308 4.264 3.960 -0.006 0.000 0.242 18 G C 0.594 175.470 174.900 -0.040 0.000 1.277 18 G CA -0.288 44.787 45.100 -0.042 0.000 0.910 18 G HN 2.357 nan 8.290 nan 0.000 0.576 19 G N -1.330 107.456 108.800 -0.023 0.000 2.601 19 G HA2 0.380 4.337 3.960 -0.006 0.000 0.261 19 G HA3 0.380 4.337 3.960 -0.006 0.000 0.261 19 G C 0.060 174.942 174.900 -0.030 0.000 1.289 19 G CA 1.587 46.673 45.100 -0.024 0.000 0.920 19 G HN 2.520 nan 8.290 nan 0.000 0.571 20 Q N -0.572 119.205 119.800 -0.038 0.000 2.615 20 Q HA 0.622 4.958 4.340 -0.006 0.000 0.298 20 Q C -0.598 175.365 176.000 -0.062 0.000 1.023 20 Q CA -0.849 54.929 55.803 -0.041 0.000 0.768 20 Q CB 1.291 30.011 28.738 -0.030 0.000 1.500 20 Q HN 0.760 nan 8.270 nan 0.000 0.441 21 E N 0.280 120.444 120.200 -0.061 0.000 2.398 21 E HA 0.153 4.499 4.350 -0.006 0.000 0.263 21 E C -0.510 176.033 176.600 -0.096 0.000 1.046 21 E CA -0.149 56.202 56.400 -0.081 0.000 0.908 21 E CB 0.653 30.317 29.700 -0.061 0.000 0.963 21 E HN 0.422 nan 8.360 nan 0.000 0.431 22 c N 4.588 123.107 118.600 -0.134 0.000 2.651 22 c HA 0.091 4.657 4.570 -0.006 0.000 0.410 22 c C 0.760 174.779 174.090 -0.119 0.000 1.372 22 c CA -0.636 55.605 56.329 -0.147 0.000 1.707 22 c CB -0.873 41.513 42.510 -0.206 0.000 2.501 22 c HN 0.494 nan 8.230 nan 0.000 0.598 23 K N 1.722 122.061 120.400 -0.103 0.000 2.117 23 K HA 0.191 4.508 4.320 -0.006 0.000 0.240 23 K C 0.027 176.568 176.600 -0.099 0.000 1.031 23 K CA -0.492 55.746 56.287 -0.082 0.000 0.909 23 K CB 0.345 32.808 32.500 -0.062 0.000 1.097 23 K HN 0.600 nan 8.250 nan 0.000 0.492 24 D N 0.062 120.416 120.400 -0.077 0.000 2.520 24 D HA 0.087 4.723 4.640 -0.006 0.000 0.243 24 D C 0.997 177.232 176.300 -0.108 0.000 1.160 24 D CA 1.828 55.780 54.000 -0.080 0.000 0.877 24 D CB 0.029 40.796 40.800 -0.055 0.000 1.150 24 D HN 0.659 nan 8.370 nan 0.000 0.494 25 G N 3.577 112.292 108.800 -0.142 0.000 2.184 25 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.264 25 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.264 25 G C 0.995 175.725 174.900 -0.282 0.000 0.975 25 G CA 0.589 45.577 45.100 -0.187 0.000 0.642 25 G HN 0.604 nan 8.290 nan 0.000 0.536 26 E N -1.119 118.911 120.200 -0.283 0.000 2.299 26 E HA 0.122 4.468 4.350 -0.006 0.000 0.193 26 E C 0.837 177.096 176.600 -0.567 0.000 0.998 26 E CA 0.966 57.164 56.400 -0.337 0.000 0.851 26 E CB 0.128 29.700 29.700 -0.214 0.000 0.795 26 E HN 0.509 nan 8.360 nan 0.000 0.492 27 c N 1.430 119.646 118.600 -0.639 0.000 3.114 27 c HA 0.223 4.789 4.570 -0.006 0.000 0.215 27 c C -1.673 171.783 174.090 -1.058 0.000 1.759 27 c CA -1.005 54.797 56.329 -0.878 0.000 1.455 27 c CB 0.115 42.355 42.510 -0.451 0.000 2.528 27 c HN 0.279 nan 8.230 nan 0.000 0.511 28 P HA -0.053 nan 4.420 nan 0.000 0.233 28 P C 0.758 177.775 177.300 -0.471 0.000 1.167 28 P CA 1.049 63.726 63.100 -0.704 0.000 0.770 28 P CB -0.048 31.315 31.700 -0.563 0.000 0.837 29 W N -0.684 120.566 121.300 -0.083 0.000 3.256 29 W HA 0.386 5.042 4.660 -0.007 0.000 0.269 29 W C 0.632 177.147 176.519 -0.006 0.000 1.310 29 W CA -0.628 56.688 57.345 -0.049 0.000 1.673 29 W CB -1.441 27.989 29.460 -0.050 0.000 1.115 29 W HN -0.128 nan 8.180 nan 0.000 0.686 30 Q N 2.542 122.335 119.800 -0.012 0.000 2.311 30 Q HA 0.452 4.788 4.340 -0.006 0.000 0.272 30 Q C -0.318 175.747 176.000 0.109 0.000 1.012 30 Q CA 0.300 56.148 55.803 0.076 0.000 0.891 30 Q CB 0.956 29.683 28.738 -0.019 0.000 1.201 30 Q HN 0.251 nan 8.270 nan 0.000 0.391 31 A N 3.773 126.671 122.820 0.130 0.000 2.384 31 A HA 0.792 5.108 4.320 -0.006 0.000 0.312 31 A C -1.790 175.854 177.584 0.100 0.000 1.113 31 A CA -0.745 51.359 52.037 0.110 0.000 0.779 31 A CB 1.355 20.412 19.000 0.095 0.000 1.307 31 A HN 0.679 nan 8.150 nan 0.000 0.436 32 L N 1.289 122.542 121.223 0.050 0.000 2.406 32 L HA 0.565 4.902 4.340 -0.006 0.000 0.272 32 L C -1.234 175.569 176.870 -0.112 0.000 0.980 32 L CA -0.251 54.569 54.840 -0.034 0.000 0.831 32 L CB 1.410 43.400 42.059 -0.114 0.000 1.253 32 L HN 0.626 nan 8.230 nan 0.000 0.406 33 L N 6.313 127.362 121.223 -0.291 0.000 2.305 33 L HA 0.503 4.839 4.340 -0.006 0.000 0.281 33 L C -0.110 176.526 176.870 -0.391 0.000 1.085 33 L CA -0.487 54.119 54.840 -0.390 0.000 0.813 33 L CB 0.879 42.409 42.059 -0.880 0.000 1.157 33 L HN 0.627 nan 8.230 nan 0.000 0.436 34 I N 0.101 120.705 120.570 0.056 0.000 2.465 34 I HA 0.485 4.651 4.170 -0.006 0.000 0.291 34 I C -0.272 176.109 176.117 0.440 0.000 1.014 34 I CA -0.940 60.478 61.300 0.197 0.000 1.093 34 I CB 1.757 39.808 38.000 0.085 0.000 1.267 34 I HN 0.558 nan 8.210 nan 0.000 0.431 35 N N 3.723 122.690 118.700 0.445 0.000 2.374 35 N HA 0.119 4.855 4.740 -0.006 0.000 0.284 35 N C 0.402 176.001 175.510 0.149 0.000 1.280 35 N CA -0.242 52.969 53.050 0.268 0.000 0.963 35 N CB 0.213 38.748 38.487 0.081 0.000 1.141 35 N HN 0.717 nan 8.380 nan 0.000 0.565 36 E N -0.804 119.446 120.200 0.083 0.000 2.204 36 E HA -0.157 4.189 4.350 -0.006 0.000 0.195 36 E C 0.444 177.068 176.600 0.040 0.000 0.990 36 E CA 1.038 57.469 56.400 0.051 0.000 0.821 36 E CB -0.139 29.577 29.700 0.027 0.000 0.750 36 E HN 0.653 nan 8.360 nan 0.000 0.477 37 E N 0.634 120.860 120.200 0.043 0.000 2.445 37 E HA 0.008 4.354 4.350 -0.006 0.000 0.189 37 E C -0.134 176.487 176.600 0.035 0.000 1.069 37 E CA -0.175 56.245 56.400 0.033 0.000 0.871 37 E CB 0.069 29.786 29.700 0.029 0.000 0.991 37 E HN 0.136 nan 8.360 nan 0.000 0.481 38 N N 1.716 120.445 118.700 0.048 0.000 2.714 38 N HA -0.177 4.559 4.740 -0.006 0.000 0.250 38 N C -1.075 174.452 175.510 0.028 0.000 1.117 38 N CA 1.116 54.188 53.050 0.036 0.000 0.719 38 N CB -1.251 37.242 38.487 0.010 0.000 1.081 38 N HN 0.454 nan 8.380 nan 0.000 0.557 39 E N -0.129 120.109 120.200 0.064 0.000 2.175 39 E HA 0.506 4.853 4.350 -0.006 0.000 0.278 39 E C 0.878 177.545 176.600 0.111 0.000 0.969 39 E CA -0.578 55.859 56.400 0.062 0.000 0.796 39 E CB 0.960 30.704 29.700 0.075 0.000 1.104 39 E HN 0.276 nan 8.360 nan 0.000 0.395 40 G N 1.950 110.758 108.800 0.014 0.000 2.365 40 G HA2 0.179 4.135 3.960 -0.006 0.000 0.249 40 G HA3 0.179 4.135 3.960 -0.006 0.000 0.249 40 G C 0.039 174.986 174.900 0.080 0.000 1.288 40 G CA -0.147 44.929 45.100 -0.040 0.000 0.887 40 G HN 0.651 nan 8.290 nan 0.000 0.524 41 F N -0.635 119.307 119.950 -0.013 0.000 2.767 41 F HA 0.604 5.128 4.527 -0.006 0.000 0.323 41 F C 0.257 176.051 175.800 -0.010 0.000 1.091 41 F CA -1.391 56.605 58.000 -0.005 0.000 1.192 41 F CB 0.102 39.091 39.000 -0.018 0.000 1.056 41 F HN 0.485 nan 8.300 nan 0.000 0.571 42 c N 0.490 118.770 118.600 -0.534 0.000 3.303 42 c HA 0.720 5.287 4.570 -0.006 0.000 0.340 42 c C 0.567 174.482 174.090 -0.291 0.000 1.274 42 c CA -0.641 55.463 56.329 -0.374 0.000 1.234 42 c CB 1.129 43.334 42.510 -0.509 0.000 1.532 42 c HN 0.701 nan 8.230 nan 0.000 0.483 43 G N 0.252 108.976 108.800 -0.128 0.000 2.531 43 G HA2 0.817 4.773 3.960 -0.006 0.000 0.313 43 G HA3 0.817 4.773 3.960 -0.006 0.000 0.313 43 G C -0.242 174.629 174.900 -0.049 0.000 1.238 43 G CA 0.219 45.298 45.100 -0.034 0.000 0.994 43 G HN 1.390 nan 8.290 nan 0.000 0.493 44 G N -2.040 106.776 108.800 0.027 0.000 2.649 44 G HA2 0.559 4.515 3.960 -0.006 0.000 0.290 44 G HA3 0.559 4.515 3.960 -0.006 0.000 0.290 44 G C -1.303 173.669 174.900 0.119 0.000 1.426 44 G CA -0.406 44.727 45.100 0.056 0.000 0.794 44 G HN 0.668 nan 8.290 nan 0.000 0.483 45 T N 1.090 115.729 114.554 0.142 0.000 2.792 45 T HA 0.462 4.808 4.350 -0.006 0.000 0.280 45 T C 0.308 175.117 174.700 0.182 0.000 0.990 45 T CA -0.222 61.990 62.100 0.187 0.000 0.960 45 T CB 1.262 70.233 68.868 0.171 0.000 0.939 45 T HN 0.416 nan 8.240 nan 0.000 0.439 46 I N 3.943 124.636 120.570 0.205 0.000 2.587 46 I HA 0.067 4.234 4.170 -0.006 0.000 0.284 46 I C 1.054 177.277 176.117 0.176 0.000 1.134 46 I CA 0.093 61.506 61.300 0.187 0.000 1.410 46 I CB 0.562 38.672 38.000 0.183 0.000 1.392 46 I HN 0.606 nan 8.210 nan 0.000 0.545 47 L N 5.164 126.502 121.223 0.192 0.000 2.470 47 L HA 0.147 4.483 4.340 -0.006 0.000 0.219 47 L C 0.799 177.788 176.870 0.199 0.000 1.071 47 L CA 0.292 55.236 54.840 0.173 0.000 0.850 47 L CB -0.017 42.152 42.059 0.184 0.000 1.040 47 L HN 0.833 nan 8.230 nan 0.000 0.475 48 S N -2.011 113.858 115.700 0.283 0.000 2.669 48 S HA 0.064 4.530 4.470 -0.006 0.000 0.266 48 S C 0.338 175.163 174.600 0.375 0.000 1.149 48 S CA -0.316 58.102 58.200 0.365 0.000 0.842 48 S CB 0.922 64.331 63.200 0.348 0.000 1.160 48 S HN 0.246 nan 8.310 nan 0.000 0.487 49 E N 0.157 120.503 120.200 0.242 0.000 2.204 49 E HA -0.064 4.282 4.350 -0.006 0.000 0.195 49 E C 0.677 177.038 176.600 -0.399 0.000 0.990 49 E CA 1.221 57.475 56.400 -0.243 0.000 0.821 49 E CB -0.496 28.854 29.700 -0.584 0.000 0.750 49 E HN 0.557 nan 8.360 nan 0.000 0.477 50 F N -0.529 119.394 119.950 -0.044 0.000 2.721 50 F HA 0.280 4.803 4.527 -0.007 0.000 0.301 50 F C -0.056 175.473 175.800 -0.452 0.000 1.096 50 F CA -0.057 57.776 58.000 -0.279 0.000 1.308 50 F CB 0.506 39.261 39.000 -0.409 0.000 1.086 50 F HN -0.128 nan 8.300 nan 0.000 0.587 51 Y N 0.236 120.643 120.300 0.178 0.000 2.442 51 Y HA 0.536 5.082 4.550 -0.007 0.000 0.344 51 Y C -0.306 175.664 175.900 0.116 0.000 0.976 51 Y CA -1.584 56.600 58.100 0.139 0.000 1.040 51 Y CB 1.530 40.066 38.460 0.126 0.000 1.228 51 Y HN -0.359 nan 8.280 nan 0.000 0.451 52 I N 4.279 125.006 120.570 0.262 0.000 2.474 52 I HA 0.294 4.461 4.170 -0.006 0.000 0.294 52 I C -0.779 175.464 176.117 0.209 0.000 1.005 52 I CA -0.988 60.432 61.300 0.200 0.000 1.113 52 I CB 1.650 39.739 38.000 0.148 0.000 1.289 52 I HN 0.432 nan 8.210 nan 0.000 0.436 53 L N 5.466 126.797 121.223 0.180 0.000 2.289 53 L HA 0.651 4.987 4.340 -0.006 0.000 0.285 53 L C 0.077 177.015 176.870 0.113 0.000 1.049 53 L CA 0.777 55.717 54.840 0.167 0.000 0.804 53 L CB 1.382 43.544 42.059 0.171 0.000 1.195 53 L HN 0.810 nan 8.230 nan 0.000 0.428 54 T N 3.053 117.654 114.554 0.078 0.000 2.681 54 T HA 0.810 5.156 4.350 -0.006 0.000 0.296 54 T C -1.289 173.367 174.700 -0.073 0.000 1.157 54 T CA -0.095 62.000 62.100 -0.008 0.000 1.025 54 T CB 1.198 70.033 68.868 -0.054 0.000 1.441 54 T HN 0.845 nan 8.240 nan 0.000 0.504 55 A N 0.621 123.329 122.820 -0.185 0.000 2.309 55 A HA 0.719 5.035 4.320 -0.006 0.000 0.298 55 A C 1.455 178.799 177.584 -0.400 0.000 1.165 55 A CA 0.236 52.099 52.037 -0.289 0.000 0.821 55 A CB 0.324 19.064 19.000 -0.434 0.000 1.102 55 A HN 1.165 nan 8.150 nan 0.000 0.500 56 A N 1.301 123.844 122.820 -0.462 0.000 1.933 56 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 56 A C 1.837 178.955 177.584 -0.775 0.000 1.175 56 A CA 1.856 53.507 52.037 -0.643 0.000 0.628 56 A CB -1.076 17.424 19.000 -0.834 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.444 57 H N -1.686 116.876 119.070 -0.846 0.000 2.489 57 H HA -0.116 4.436 4.556 -0.006 0.000 0.293 57 H C 1.823 177.093 175.328 -0.097 0.000 1.066 57 H CA 1.477 57.245 56.048 -0.467 0.000 1.305 57 H CB -0.703 28.642 29.762 -0.694 0.000 1.386 57 H HN 0.417 nan 8.280 nan 0.000 0.551 58 c N 1.208 119.495 118.600 -0.522 0.000 2.432 58 c HA 0.027 4.593 4.570 -0.006 0.000 0.282 58 c C 2.810 176.825 174.090 -0.125 0.000 1.388 58 c CA 0.201 56.376 56.329 -0.256 0.000 1.777 58 c CB -0.980 41.317 42.510 -0.356 0.000 1.882 58 c HN 0.523 nan 8.230 nan 0.000 0.520 59 L N -1.165 119.907 121.223 -0.252 0.000 2.622 59 L HA -0.032 4.304 4.340 -0.006 0.000 0.233 59 L C 0.228 176.862 176.870 -0.393 0.000 1.156 59 L CA 0.816 55.461 54.840 -0.324 0.000 0.866 59 L CB -0.439 41.388 42.059 -0.387 0.000 0.980 59 L HN 0.429 nan 8.230 nan 0.000 0.448 60 Y N 0.488 120.769 120.300 -0.031 0.000 2.723 60 Y HA 0.488 5.038 4.550 0.000 0.000 0.374 60 Y C 1.125 177.005 175.900 -0.035 0.000 1.062 60 Y CA -1.021 57.082 58.100 0.005 0.000 1.321 60 Y CB -0.219 38.278 38.460 0.061 0.000 1.405 60 Y HN 0.033 nan 8.280 nan 0.000 0.583 61 A N 0.912 123.483 122.820 -0.415 0.000 2.641 61 A HA -0.193 4.123 4.320 -0.006 0.000 0.228 61 A C 1.389 178.933 177.584 -0.066 0.000 1.049 61 A CA 0.580 52.401 52.037 -0.360 0.000 0.779 61 A CB 0.358 18.966 19.000 -0.653 0.000 0.947 61 A HN 0.828 nan 8.150 nan 0.000 0.498 62 K N -0.046 120.342 120.400 -0.020 0.000 2.116 62 K HA 0.019 4.336 4.320 -0.006 0.000 0.203 62 K C 1.061 177.702 176.600 0.069 0.000 1.052 62 K CA 1.441 57.745 56.287 0.028 0.000 0.952 62 K CB 0.135 32.641 32.500 0.010 0.000 0.729 62 K HN 0.683 nan 8.250 nan 0.000 0.446 63 R N 0.127 120.682 120.500 0.092 0.000 2.548 63 R HA 0.267 4.603 4.340 -0.006 0.000 0.280 63 R C -1.779 174.625 176.300 0.174 0.000 1.061 63 R CA -0.659 55.477 56.100 0.059 0.000 0.915 63 R CB 0.923 31.225 30.300 0.003 0.000 1.210 63 R HN -0.032 nan 8.270 nan 0.000 0.442 64 F N 0.568 120.558 119.950 0.068 0.000 2.662 64 F HA 0.663 5.185 4.527 -0.007 0.000 0.312 64 F C -1.433 174.429 175.800 0.103 0.000 1.113 64 F CA -1.035 57.052 58.000 0.146 0.000 0.951 64 F CB 1.441 40.643 39.000 0.337 0.000 1.344 64 F HN 0.326 nan 8.300 nan 0.000 0.462 65 K N 0.663 121.196 120.400 0.223 0.000 2.349 65 K HA 0.838 5.154 4.320 -0.006 0.000 0.243 65 K C -1.788 174.951 176.600 0.231 0.000 1.058 65 K CA -1.342 55.006 56.287 0.102 0.000 0.871 65 K CB 2.651 35.185 32.500 0.056 0.000 1.337 65 K HN 0.485 nan 8.250 nan 0.000 0.469 66 V N 1.482 121.494 119.914 0.164 0.000 2.444 66 V HA 0.398 4.514 4.120 -0.006 0.000 0.294 66 V C -0.598 175.574 176.094 0.130 0.000 1.022 66 V CA -0.774 61.619 62.300 0.156 0.000 0.850 66 V CB 1.388 33.304 31.823 0.155 0.000 0.992 66 V HN 0.575 nan 8.190 nan 0.000 0.426 67 R N 3.451 123.997 120.500 0.077 0.000 2.407 67 R HA 0.805 5.141 4.340 -0.006 0.000 0.303 67 R C -0.811 175.534 176.300 0.075 0.000 0.981 67 R CA -0.370 55.767 56.100 0.062 0.000 0.905 67 R CB 1.746 32.039 30.300 -0.012 0.000 1.099 67 R HN 0.694 nan 8.270 nan 0.000 0.459 68 V N 0.850 120.824 119.914 0.100 0.000 3.040 68 V HA 0.834 4.951 4.120 -0.006 0.000 0.312 68 V C 0.532 176.671 176.094 0.075 0.000 1.115 68 V CA 0.009 62.366 62.300 0.094 0.000 0.998 68 V CB 1.555 33.441 31.823 0.104 0.000 1.042 68 V HN 0.936 nan 8.190 nan 0.000 0.433 69 G N 1.161 109.998 108.800 0.060 0.000 2.176 69 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.253 69 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.253 69 G C -0.120 174.806 174.900 0.044 0.000 0.979 69 G CA 0.415 45.537 45.100 0.037 0.000 0.641 69 G HN 1.104 nan 8.290 nan 0.000 0.530 70 D N -0.332 120.118 120.400 0.082 0.000 2.249 70 D HA 0.599 5.235 4.640 -0.006 0.000 0.246 70 D C 1.441 177.892 176.300 0.250 0.000 1.114 70 D CA -0.535 53.529 54.000 0.107 0.000 0.854 70 D CB 0.630 41.441 40.800 0.018 0.000 1.132 70 D HN 0.289 nan 8.370 nan 0.000 0.461 71 R N 2.083 122.690 120.500 0.177 0.000 2.316 71 R HA 0.124 4.460 4.340 -0.006 0.000 0.201 71 R C -0.005 176.439 176.300 0.240 0.000 0.888 71 R CA -0.158 56.051 56.100 0.182 0.000 1.041 71 R CB 0.461 30.780 30.300 0.031 0.000 1.115 71 R HN 0.238 nan 8.270 nan 0.000 0.559 72 N N 0.478 119.282 118.700 0.173 0.000 2.549 72 N HA -0.002 4.734 4.740 -0.006 0.000 0.281 72 N C 0.197 175.750 175.510 0.071 0.000 1.084 72 N CA -0.141 52.989 53.050 0.134 0.000 0.862 72 N CB 1.737 40.265 38.487 0.068 0.000 1.333 72 N HN -0.030 nan 8.380 nan 0.000 0.523 73 T N -0.264 114.315 114.554 0.043 0.000 3.163 73 T HA 0.056 4.403 4.350 -0.006 0.000 0.260 73 T C 0.833 175.517 174.700 -0.026 0.000 1.156 73 T CA 0.880 62.944 62.100 -0.060 0.000 1.072 73 T CB -0.037 68.731 68.868 -0.168 0.000 0.937 73 T HN 0.544 nan 8.240 nan 0.000 0.528 74 E N 0.352 120.555 120.200 0.005 0.000 2.385 74 E HA 0.148 4.494 4.350 -0.006 0.000 0.194 74 E C 0.559 177.161 176.600 0.003 0.000 1.013 74 E CA 0.253 56.657 56.400 0.006 0.000 0.866 74 E CB 0.321 30.031 29.700 0.016 0.000 0.832 74 E HN 0.643 nan 8.360 nan 0.000 0.500 75 Q N 0.133 119.936 119.800 0.005 0.000 2.423 75 Q HA 0.263 4.599 4.340 -0.006 0.000 0.278 75 Q C -1.138 174.862 176.000 -0.000 0.000 1.097 75 Q CA -0.500 55.304 55.803 0.003 0.000 0.809 75 Q CB 2.243 30.986 28.738 0.007 0.000 1.391 75 Q HN 0.003 nan 8.270 nan 0.000 0.428 76 E N 1.721 121.919 120.200 -0.003 0.000 1.993 76 E HA 0.064 4.410 4.350 -0.006 0.000 0.271 76 E C -0.394 176.205 176.600 -0.003 0.000 1.008 76 E CA -0.015 56.382 56.400 -0.005 0.000 0.814 76 E CB 0.710 30.405 29.700 -0.008 0.000 1.098 76 E HN 0.532 nan 8.360 nan 0.000 0.407 77 E N 1.424 121.624 120.200 -0.000 0.000 2.435 77 E HA 0.013 4.359 4.350 -0.006 0.000 0.195 77 E C 1.317 177.916 176.600 -0.002 0.000 1.029 77 E CA 0.426 56.826 56.400 -0.000 0.000 0.865 77 E CB 0.260 29.962 29.700 0.003 0.000 0.833 77 E HN 0.825 nan 8.360 nan 0.000 0.510 78 G N 0.322 109.120 108.800 -0.003 0.000 2.234 78 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.235 78 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.235 78 G C 1.023 175.922 174.900 -0.002 0.000 0.997 78 G CA 0.025 45.123 45.100 -0.004 0.000 0.623 78 G HN 0.469 nan 8.290 nan 0.000 0.514 79 G N 0.182 108.983 108.800 0.002 0.000 2.777 79 G HA2 0.415 4.371 3.960 -0.006 0.000 0.211 79 G HA3 0.415 4.371 3.960 -0.006 0.000 0.211 79 G C 0.504 175.414 174.900 0.017 0.000 1.149 79 G CA 0.836 45.941 45.100 0.009 0.000 0.785 79 G HN 0.574 nan 8.290 nan 0.000 0.536 80 E N 0.230 120.437 120.200 0.012 0.000 2.398 80 E HA 0.545 4.892 4.350 -0.006 0.000 0.263 80 E C 0.040 176.647 176.600 0.011 0.000 1.046 80 E CA 0.355 56.764 56.400 0.015 0.000 0.908 80 E CB 1.282 30.982 29.700 -0.000 0.000 0.963 80 E HN 0.235 nan 8.360 nan 0.000 0.431 81 A N 1.906 124.745 122.820 0.031 0.000 2.488 81 A HA 0.509 4.825 4.320 -0.006 0.000 0.295 81 A C -1.231 176.364 177.584 0.018 0.000 1.045 81 A CA -0.765 51.271 52.037 -0.002 0.000 0.703 81 A CB 1.239 20.272 19.000 0.055 0.000 1.271 81 A HN 0.339 nan 8.150 nan 0.000 0.400 82 V N 3.921 123.779 119.914 -0.093 0.000 2.427 82 V HA 0.453 4.569 4.120 -0.006 0.000 0.286 82 V C -0.295 175.677 176.094 -0.204 0.000 1.034 82 V CA -0.341 61.926 62.300 -0.055 0.000 0.893 82 V CB 1.283 33.075 31.823 -0.051 0.000 0.982 82 V HN 0.884 nan 8.190 nan 0.000 0.452 83 H N 2.891 121.956 119.070 -0.008 0.000 2.538 83 H HA 0.433 4.985 4.556 -0.007 0.000 0.353 83 H C -0.613 174.701 175.328 -0.022 0.000 1.109 83 H CA -0.655 55.383 56.048 -0.018 0.000 1.192 83 H CB 2.252 32.004 29.762 -0.017 0.000 1.555 83 H HN 0.667 nan 8.280 nan 0.000 0.518 84 E N 1.842 122.072 120.200 0.050 0.000 2.343 84 E HA 0.200 4.546 4.350 -0.006 0.000 0.269 84 E C -0.254 176.341 176.600 -0.010 0.000 1.047 84 E CA -0.637 55.757 56.400 -0.009 0.000 0.874 84 E CB 1.873 31.551 29.700 -0.036 0.000 1.033 84 E HN 0.172 nan 8.360 nan 0.000 0.409 85 V N 2.753 122.608 119.914 -0.098 0.000 2.498 85 V HA -0.015 4.101 4.120 -0.006 0.000 0.279 85 V C 1.283 177.319 176.094 -0.097 0.000 1.048 85 V CA 0.218 62.452 62.300 -0.109 0.000 0.967 85 V CB 1.178 32.857 31.823 -0.241 0.000 0.988 85 V HN 0.837 nan 8.190 nan 0.000 0.473 86 E N 4.001 124.164 120.200 -0.062 0.000 2.127 86 E HA 0.092 4.439 4.350 -0.006 0.000 0.191 86 E C -0.131 176.436 176.600 -0.056 0.000 0.964 86 E CA 0.581 56.945 56.400 -0.061 0.000 0.832 86 E CB 0.802 30.465 29.700 -0.062 0.000 0.790 86 E HN 0.535 nan 8.360 nan 0.000 0.465 87 V N 1.667 121.555 119.914 -0.042 0.000 2.760 87 V HA 0.328 4.444 4.120 -0.006 0.000 0.309 87 V C -0.705 175.404 176.094 0.024 0.000 1.077 87 V CA -1.006 61.287 62.300 -0.012 0.000 0.910 87 V CB 1.939 33.763 31.823 0.000 0.000 1.008 87 V HN -0.049 nan 8.190 nan 0.000 0.424 88 V N 5.558 125.494 119.914 0.038 0.000 2.347 88 V HA 0.514 4.630 4.120 -0.006 0.000 0.280 88 V C -0.280 175.870 176.094 0.092 0.000 1.021 88 V CA -0.267 62.085 62.300 0.086 0.000 0.847 88 V CB 1.451 33.330 31.823 0.093 0.000 0.990 88 V HN 0.720 nan 8.190 nan 0.000 0.444 89 I N 5.445 126.093 120.570 0.130 0.000 2.371 89 I HA 0.421 4.588 4.170 -0.006 0.000 0.282 89 I C 0.110 176.397 176.117 0.284 0.000 1.031 89 I CA -0.232 61.158 61.300 0.151 0.000 1.180 89 I CB 0.977 39.011 38.000 0.057 0.000 1.336 89 I HN 0.523 nan 8.210 nan 0.000 0.467 90 K N 5.562 126.108 120.400 0.243 0.000 2.138 90 K HA 0.280 4.596 4.320 -0.006 0.000 0.263 90 K C -0.157 176.629 176.600 0.310 0.000 0.965 90 K CA -0.641 55.778 56.287 0.220 0.000 0.868 90 K CB 1.009 33.565 32.500 0.093 0.000 1.083 90 K HN 0.501 nan 8.250 nan 0.000 0.443 91 H N 3.835 122.944 119.070 0.065 0.000 2.964 91 H HA -0.041 4.511 4.556 -0.007 0.000 0.328 91 H C 0.606 175.967 175.328 0.055 0.000 1.030 91 H CA 0.631 56.625 56.048 -0.090 0.000 1.445 91 H CB 0.932 30.357 29.762 -0.563 0.000 1.449 91 H HN 0.749 nan 8.280 nan 0.000 0.581 92 N N 4.469 123.171 118.700 0.005 0.000 2.550 92 N HA -0.113 4.623 4.740 -0.006 0.000 0.186 92 N C 0.849 176.403 175.510 0.074 0.000 1.110 92 N CA 0.659 53.752 53.050 0.071 0.000 0.912 92 N CB -0.075 38.422 38.487 0.016 0.000 0.968 92 N HN 0.545 nan 8.380 nan 0.000 0.448 93 R N -1.002 119.577 120.500 0.131 0.000 2.362 93 R HA 0.175 4.511 4.340 -0.006 0.000 0.227 93 R C -0.346 175.902 176.300 -0.087 0.000 0.905 93 R CA -0.606 55.344 56.100 -0.249 0.000 1.067 93 R CB -0.059 29.578 30.300 -1.105 0.000 1.078 93 R HN 0.113 nan 8.270 nan 0.000 0.516 94 F N 1.981 121.963 119.950 0.053 0.000 2.623 94 F HA -0.021 4.504 4.527 -0.003 0.000 0.383 94 F C 0.287 176.146 175.800 0.097 0.000 1.077 94 F CA 0.578 58.648 58.000 0.117 0.000 1.268 94 F CB 0.719 39.784 39.000 0.108 0.000 1.053 94 F HN -0.237 nan 8.300 nan 0.000 0.571 95 T N 5.745 119.764 114.554 -0.891 0.000 2.881 95 T HA 0.305 4.651 4.350 -0.006 0.000 0.290 95 T C 0.496 174.626 174.700 -0.951 0.000 1.000 95 T CA -0.821 60.809 62.100 -0.783 0.000 0.978 95 T CB 1.233 69.932 68.868 -0.281 0.000 0.997 95 T HN 0.779 nan 8.240 nan 0.000 0.443 96 K N 2.213 122.196 120.400 -0.696 0.000 2.362 96 K HA -0.026 4.290 4.320 -0.006 0.000 0.200 96 K C 1.546 178.081 176.600 -0.108 0.000 1.046 96 K CA 0.851 56.986 56.287 -0.252 0.000 0.952 96 K CB 0.249 32.668 32.500 -0.136 0.000 0.753 96 K HN 0.611 nan 8.250 nan 0.000 0.466 97 E N 0.347 120.440 120.200 -0.178 0.000 2.152 97 E HA -0.103 4.243 4.350 -0.006 0.000 0.192 97 E C 1.784 178.267 176.600 -0.194 0.000 0.983 97 E CA 1.617 57.925 56.400 -0.153 0.000 0.818 97 E CB -0.060 29.572 29.700 -0.113 0.000 0.758 97 E HN 0.484 nan 8.360 nan 0.000 0.467 98 T N -4.296 110.152 114.554 -0.177 0.000 2.986 98 T HA 0.054 4.401 4.350 -0.006 0.000 0.264 98 T C 0.211 174.806 174.700 -0.175 0.000 0.964 98 T CA -0.390 61.586 62.100 -0.207 0.000 0.895 98 T CB 0.009 68.834 68.868 -0.073 0.000 1.163 98 T HN -0.059 nan 8.240 nan 0.000 0.517 99 Y N 1.287 121.421 120.300 -0.278 0.000 4.409 99 Y HA -0.128 4.416 4.550 -0.010 0.000 0.228 99 Y C 0.318 176.298 175.900 0.134 0.000 1.108 99 Y CA -0.032 58.051 58.100 -0.028 0.000 1.955 99 Y CB -2.557 35.861 38.460 -0.070 0.000 1.615 99 Y HN 0.451 nan 8.280 nan 0.000 0.665 100 D N -0.354 120.156 120.400 0.183 0.000 2.399 100 D HA 0.266 4.903 4.640 -0.006 0.000 0.241 100 D C 0.556 177.035 176.300 0.299 0.000 1.133 100 D CA 0.414 54.510 54.000 0.160 0.000 0.890 100 D CB 0.060 40.944 40.800 0.140 0.000 1.201 100 D HN 0.083 nan 8.370 nan 0.000 0.432 101 F N 0.380 120.397 119.950 0.111 0.000 3.074 101 F HA -0.236 4.287 4.527 -0.007 0.000 0.287 101 F C 0.470 176.228 175.800 -0.070 0.000 0.932 101 F CA 0.322 58.252 58.000 -0.116 0.000 0.995 101 F CB -1.357 37.478 39.000 -0.275 0.000 0.966 101 F HN 0.333 nan 8.300 nan 0.000 0.721 102 D N 2.208 122.689 120.400 0.135 0.000 2.551 102 D HA 0.452 5.089 4.640 -0.006 0.000 0.223 102 D C -0.046 176.152 176.300 -0.170 0.000 1.144 102 D CA 0.398 54.459 54.000 0.103 0.000 1.025 102 D CB 0.022 40.962 40.800 0.234 0.000 1.085 102 D HN 0.453 nan 8.370 nan 0.000 0.506 103 I N 0.922 121.302 120.570 -0.317 0.000 2.775 103 I HA 0.638 4.804 4.170 -0.006 0.000 0.295 103 I C -1.904 174.067 176.117 -0.244 0.000 1.287 103 I CA -0.574 60.504 61.300 -0.369 0.000 1.029 103 I CB 1.702 39.271 38.000 -0.718 0.000 1.282 103 I HN 0.248 nan 8.210 nan 0.000 0.426 104 A N 6.051 128.861 122.820 -0.017 0.000 2.574 104 A HA 0.798 5.114 4.320 -0.006 0.000 0.297 104 A C -2.017 175.742 177.584 0.292 0.000 1.062 104 A CA -0.483 51.670 52.037 0.193 0.000 0.686 104 A CB 2.000 21.026 19.000 0.043 0.000 1.285 104 A HN 0.402 nan 8.150 nan 0.000 0.403 105 V N 2.107 122.238 119.914 0.362 0.000 2.555 105 V HA 0.513 4.629 4.120 -0.006 0.000 0.302 105 V C -0.565 175.672 176.094 0.239 0.000 1.038 105 V CA -0.416 62.043 62.300 0.266 0.000 0.887 105 V CB 1.585 33.518 31.823 0.183 0.000 0.991 105 V HN 0.731 nan 8.190 nan 0.000 0.434 106 L N 4.829 126.199 121.223 0.245 0.000 2.296 106 L HA 0.637 4.973 4.340 -0.006 0.000 0.286 106 L C 0.126 177.079 176.870 0.138 0.000 1.023 106 L CA -0.482 54.472 54.840 0.190 0.000 0.812 106 L CB 1.308 43.479 42.059 0.186 0.000 1.223 106 L HN 0.535 nan 8.230 nan 0.000 0.421 107 R N 3.564 124.076 120.500 0.020 0.000 2.265 107 R HA 0.563 4.900 4.340 -0.006 0.000 0.319 107 R C -0.853 175.372 176.300 -0.124 0.000 1.006 107 R CA -0.590 55.353 56.100 -0.261 0.000 0.880 107 R CB 0.903 31.029 30.300 -0.290 0.000 1.077 107 R HN 0.608 nan 8.270 nan 0.000 0.454 108 L N 4.691 125.866 121.223 -0.079 0.000 2.418 108 L HA 0.221 4.557 4.340 -0.006 0.000 0.265 108 L C 1.431 178.372 176.870 0.119 0.000 1.143 108 L CA -0.324 54.539 54.840 0.039 0.000 0.809 108 L CB 1.187 43.259 42.059 0.023 0.000 1.124 108 L HN 0.661 nan 8.230 nan 0.000 0.456 109 K N 0.166 120.622 120.400 0.094 0.000 2.097 109 K HA -0.053 4.263 4.320 -0.006 0.000 0.205 109 K C 0.573 177.296 176.600 0.205 0.000 1.050 109 K CA 1.235 57.578 56.287 0.093 0.000 0.938 109 K CB -0.061 32.462 32.500 0.038 0.000 0.718 109 K HN 0.806 nan 8.250 nan 0.000 0.442 110 T N -0.423 114.270 114.554 0.231 0.000 2.893 110 T HA 0.369 4.715 4.350 -0.006 0.000 0.291 110 T C -2.939 171.755 174.700 -0.011 0.000 1.028 110 T CA -2.483 59.732 62.100 0.192 0.000 0.995 110 T CB 2.452 71.385 68.868 0.108 0.000 1.051 110 T HN -0.201 nan 8.240 nan 0.000 0.470 111 P HA 0.379 nan 4.420 nan 0.000 0.278 111 P C -0.318 176.713 177.300 -0.449 0.000 1.238 111 P CA -0.603 61.964 63.100 -0.890 0.000 0.794 111 P CB 0.705 31.784 31.700 -1.035 0.000 0.955 112 I N 1.740 121.948 120.570 -0.603 0.000 2.588 112 I HA 0.040 4.206 4.170 -0.006 0.000 0.283 112 I C 0.933 176.768 176.117 -0.471 0.000 1.119 112 I CA 0.528 61.552 61.300 -0.460 0.000 1.419 112 I CB 0.161 37.953 38.000 -0.347 0.000 1.394 112 I HN 0.215 nan 8.210 nan 0.000 0.562 113 T N 7.171 121.598 114.554 -0.211 0.000 2.747 113 T HA 0.316 4.662 4.350 -0.006 0.000 0.301 113 T C -0.115 174.546 174.700 -0.065 0.000 0.952 113 T CA -0.356 61.618 62.100 -0.210 0.000 0.983 113 T CB -0.275 68.547 68.868 -0.077 0.000 0.930 113 T HN 0.069 nan 8.240 nan 0.000 0.494 114 F N 4.403 124.336 119.950 -0.028 0.000 2.459 114 F HA 0.526 5.049 4.527 -0.007 0.000 0.346 114 F C 1.304 177.096 175.800 -0.014 0.000 1.128 114 F CA -0.912 57.077 58.000 -0.017 0.000 1.268 114 F CB 0.313 39.308 39.000 -0.009 0.000 1.161 114 F HN 0.592 nan 8.300 nan 0.000 0.583 115 R N 0.841 121.453 120.500 0.186 0.000 2.944 115 R HA 0.514 4.850 4.340 -0.006 0.000 0.270 115 R C -1.320 175.002 176.300 0.037 0.000 0.989 115 R CA -1.266 54.885 56.100 0.085 0.000 0.853 115 R CB 0.545 30.879 30.300 0.057 0.000 1.430 115 R HN 0.334 nan 8.270 nan 0.000 0.450 116 M N 2.784 122.389 119.600 0.009 0.000 2.290 116 M HA 0.101 4.577 4.480 -0.006 0.000 0.356 116 M C -0.189 176.088 176.300 -0.039 0.000 1.448 116 M CA 1.050 56.336 55.300 -0.024 0.000 0.993 116 M CB -0.627 31.960 32.600 -0.021 0.000 1.934 116 M HN 0.732 nan 8.290 nan 0.000 0.461 117 N N 1.814 120.461 118.700 -0.088 0.000 2.909 117 N HA -0.148 4.588 4.740 -0.006 0.000 0.242 117 N C -1.241 174.210 175.510 -0.098 0.000 0.975 117 N CA 0.990 53.967 53.050 -0.122 0.000 0.921 117 N CB -1.333 37.105 38.487 -0.083 0.000 1.112 117 N HN 0.480 nan 8.380 nan 0.000 0.581 118 V N -0.012 119.873 119.914 -0.048 0.000 2.498 118 V HA 0.813 4.929 4.120 -0.006 0.000 0.283 118 V C -0.162 175.944 176.094 0.020 0.000 1.015 118 V CA -0.244 62.073 62.300 0.028 0.000 0.867 118 V CB 1.626 33.523 31.823 0.125 0.000 1.025 118 V HN 0.383 nan 8.190 nan 0.000 0.441 119 A N 6.591 129.345 122.820 -0.110 0.000 2.604 119 A HA 1.026 5.342 4.320 -0.006 0.000 0.295 119 A C -3.272 174.197 177.584 -0.192 0.000 1.067 119 A CA -1.401 50.420 52.037 -0.360 0.000 0.683 119 A CB 2.512 21.371 19.000 -0.235 0.000 1.281 119 A HN 0.446 nan 8.150 nan 0.000 0.407 120 P HA 0.509 nan 4.420 nan 0.000 0.279 120 P C -0.212 177.132 177.300 0.073 0.000 1.252 120 P CA -0.008 63.052 63.100 -0.067 0.000 0.811 120 P CB 1.373 32.983 31.700 -0.150 0.000 1.035 121 A N 1.506 124.333 122.820 0.011 0.000 2.302 121 A HA 0.409 4.725 4.320 -0.006 0.000 0.285 121 A C 0.132 177.598 177.584 -0.196 0.000 1.105 121 A CA -0.404 51.438 52.037 -0.323 0.000 0.816 121 A CB -0.093 18.601 19.000 -0.511 0.000 1.067 121 A HN 0.626 nan 8.150 nan 0.000 0.489 122 C N 1.427 120.552 119.300 -0.292 0.000 2.536 122 C HA 0.477 4.933 4.460 -0.006 0.000 0.396 122 C C 0.946 175.979 174.990 0.072 0.000 1.279 122 C CA -0.336 58.586 59.018 -0.160 0.000 2.148 122 C CB -0.832 26.650 27.740 -0.430 0.000 2.584 122 C HN 0.748 nan 8.230 nan 0.000 0.579 123 L N 1.382 122.694 121.223 0.148 0.000 2.657 123 L HA 0.425 4.761 4.340 -0.006 0.000 0.240 123 L C 0.495 177.540 176.870 0.292 0.000 1.151 123 L CA -0.414 54.549 54.840 0.206 0.000 0.831 123 L CB 0.415 42.558 42.059 0.140 0.000 1.539 123 L HN 0.656 nan 8.230 nan 0.000 0.511 124 E N -0.221 120.023 120.200 0.074 0.000 2.214 124 E HA 0.208 4.555 4.350 -0.006 0.000 0.274 124 E C 0.191 176.839 176.600 0.080 0.000 0.977 124 E CA -0.565 55.870 56.400 0.060 0.000 0.827 124 E CB 2.189 31.893 29.700 0.008 0.000 1.130 124 E HN 0.358 nan 8.360 nan 0.000 0.394 125 R N 2.185 122.713 120.500 0.046 0.000 2.082 125 R HA -0.210 4.126 4.340 -0.006 0.000 0.234 125 R C 0.883 177.175 176.300 -0.014 0.000 1.136 125 R CA 2.164 58.271 56.100 0.013 0.000 0.935 125 R CB -0.061 30.242 30.300 0.004 0.000 0.842 125 R HN 0.549 nan 8.270 nan 0.000 0.430 126 D N -0.511 119.890 120.400 0.002 0.000 2.097 126 D HA -0.197 4.439 4.640 -0.006 0.000 0.195 126 D C 1.465 177.746 176.300 -0.032 0.000 0.989 126 D CA 1.191 55.176 54.000 -0.024 0.000 0.827 126 D CB -0.586 40.209 40.800 -0.008 0.000 0.966 126 D HN 0.405 nan 8.370 nan 0.000 0.456 127 W N 1.972 123.162 121.300 -0.183 0.000 2.338 127 W HA -0.157 4.499 4.660 -0.006 0.000 0.304 127 W C 2.372 178.705 176.519 -0.310 0.000 1.212 127 W CA 2.397 59.591 57.345 -0.251 0.000 1.264 127 W CB -0.333 28.961 29.460 -0.277 0.000 1.142 127 W HN -0.030 nan 8.180 nan 0.000 0.512 128 A N 0.209 122.907 122.820 -0.202 0.000 1.902 128 A HA -0.229 4.087 4.320 -0.006 0.000 0.217 128 A C 1.838 179.142 177.584 -0.467 0.000 1.181 128 A CA 1.924 53.697 52.037 -0.439 0.000 0.623 128 A CB -0.855 18.035 19.000 -0.182 0.000 0.818 128 A HN 0.488 nan 8.150 nan 0.000 0.443 129 E N 0.421 120.425 120.200 -0.326 0.000 2.106 129 E HA -0.108 4.239 4.350 -0.006 0.000 0.192 129 E C 1.455 177.835 176.600 -0.366 0.000 0.984 129 E CA 1.260 57.467 56.400 -0.323 0.000 0.806 129 E CB -0.191 29.377 29.700 -0.219 0.000 0.750 129 E HN 0.706 nan 8.360 nan 0.000 0.458 130 S N 0.218 115.696 115.700 -0.371 0.000 2.767 130 S HA 0.165 4.631 4.470 -0.006 0.000 0.253 130 S C 0.965 175.290 174.600 -0.459 0.000 1.082 130 S CA -0.165 57.827 58.200 -0.346 0.000 1.148 130 S CB -0.352 62.700 63.200 -0.247 0.000 0.808 130 S HN 0.229 nan 8.310 nan 0.000 0.466 131 M N 0.123 119.328 119.600 -0.658 0.000 2.785 131 M HA -0.256 4.220 4.480 -0.006 0.000 0.151 131 M C 1.305 176.988 176.300 -1.029 0.000 0.687 131 M CA 1.769 56.442 55.300 -1.044 0.000 0.550 131 M CB -2.276 29.819 32.600 -0.843 0.000 2.023 131 M HN 0.773 nan 8.290 nan 0.000 0.337 132 T N -3.096 111.084 114.554 -0.623 0.000 3.069 132 T HA 0.189 4.535 4.350 -0.006 0.000 0.252 132 T C 0.694 175.228 174.700 -0.277 0.000 1.053 132 T CA -0.289 61.563 62.100 -0.414 0.000 0.964 132 T CB 0.293 68.975 68.868 -0.310 0.000 1.005 132 T HN 0.309 nan 8.240 nan 0.000 0.532 133 Q N 1.456 121.100 119.800 -0.259 0.000 2.492 133 Q HA 0.281 4.617 4.340 -0.006 0.000 0.238 133 Q C 1.120 177.162 176.000 0.071 0.000 1.045 133 Q CA -0.013 55.762 55.803 -0.047 0.000 0.934 133 Q CB 0.983 29.747 28.738 0.045 0.000 1.276 133 Q HN 0.338 nan 8.270 nan 0.000 0.521 134 K N 0.103 120.556 120.400 0.088 0.000 2.026 134 K HA -0.083 4.234 4.320 -0.006 0.000 0.208 134 K C 1.006 177.716 176.600 0.182 0.000 1.048 134 K CA 1.564 57.917 56.287 0.110 0.000 0.929 134 K CB 0.031 32.565 32.500 0.057 0.000 0.713 134 K HN 0.800 nan 8.250 nan 0.000 0.439 135 T N -2.602 112.044 114.554 0.153 0.000 2.883 135 T HA 0.630 4.977 4.350 -0.006 0.000 0.296 135 T C -0.024 174.640 174.700 -0.060 0.000 1.117 135 T CA -0.901 61.208 62.100 0.016 0.000 1.006 135 T CB 2.320 71.181 68.868 -0.012 0.000 1.191 135 T HN 0.142 nan 8.240 nan 0.000 0.508 136 G N -0.211 108.393 108.800 -0.326 0.000 3.013 136 G HA2 0.769 4.726 3.960 -0.006 0.000 0.278 136 G HA3 0.769 4.726 3.960 -0.006 0.000 0.278 136 G C -1.382 173.285 174.900 -0.388 0.000 1.353 136 G CA -1.198 43.642 45.100 -0.434 0.000 1.043 136 G HN 0.900 nan 8.290 nan 0.000 0.523 137 I N 0.025 120.338 120.570 -0.428 0.000 2.533 137 I HA 0.461 4.627 4.170 -0.006 0.000 0.290 137 I C -0.740 175.253 176.117 -0.206 0.000 1.056 137 I CA -1.008 60.178 61.300 -0.190 0.000 1.057 137 I CB 2.157 40.165 38.000 0.014 0.000 1.240 137 I HN 0.306 nan 8.210 nan 0.000 0.423 138 V N 5.658 125.523 119.914 -0.081 0.000 2.715 138 V HA 0.832 4.948 4.120 -0.006 0.000 0.310 138 V C -0.445 175.676 176.094 0.045 0.000 1.054 138 V CA -0.024 62.303 62.300 0.044 0.000 0.928 138 V CB 2.219 34.148 31.823 0.177 0.000 1.007 138 V HN 0.897 nan 8.190 nan 0.000 0.437 139 S N 3.717 119.454 115.700 0.062 0.000 2.564 139 S HA 1.030 5.497 4.470 -0.006 0.000 0.274 139 S C -0.410 174.170 174.600 -0.033 0.000 1.124 139 S CA -0.078 58.115 58.200 -0.013 0.000 0.869 139 S CB 1.753 64.938 63.200 -0.026 0.000 1.105 139 S HN 2.043 nan 8.310 nan 0.000 0.472 140 G N -0.024 108.692 108.800 -0.141 0.000 2.320 140 G HA2 0.458 4.414 3.960 -0.006 0.000 0.296 140 G HA3 0.458 4.414 3.960 -0.006 0.000 0.296 140 G C -1.269 173.463 174.900 -0.280 0.000 1.306 140 G CA -0.764 44.245 45.100 -0.152 0.000 0.836 140 G HN 0.554 nan 8.290 nan 0.000 0.517 141 F N 1.510 121.454 119.950 -0.011 0.000 2.639 141 F HA 0.402 4.925 4.527 -0.007 0.000 0.302 141 F C 1.814 177.612 175.800 -0.003 0.000 1.097 141 F CA 0.232 58.225 58.000 -0.012 0.000 1.294 141 F CB 0.749 39.739 39.000 -0.017 0.000 1.027 141 F HN 0.647 nan 8.300 nan 0.000 0.550 142 G N 0.395 109.267 108.800 0.121 0.000 2.570 142 G HA2 0.217 4.173 3.960 -0.006 0.000 0.276 142 G HA3 0.217 4.173 3.960 -0.006 0.000 0.276 142 G C 0.121 175.057 174.900 0.061 0.000 1.346 142 G CA -0.768 44.387 45.100 0.091 0.000 1.034 142 G HN 0.119 nan 8.290 nan 0.000 0.512 143 R N -1.012 119.519 120.500 0.051 0.000 2.679 143 R HA 0.131 4.468 4.340 -0.006 0.000 0.268 143 R C 1.392 177.678 176.300 -0.024 0.000 1.044 143 R CA 0.739 56.859 56.100 0.034 0.000 1.105 143 R CB 0.223 30.554 30.300 0.051 0.000 0.989 143 R HN 0.637 nan 8.270 nan 0.000 0.447 144 T N -1.779 112.733 114.554 -0.071 0.000 3.107 144 T HA 0.100 4.446 4.350 -0.006 0.000 0.249 144 T C 0.452 174.771 174.700 -0.633 0.000 1.096 144 T CA 0.234 62.172 62.100 -0.270 0.000 1.012 144 T CB -0.018 68.700 68.868 -0.249 0.000 0.977 144 T HN 0.562 nan 8.240 nan 0.000 0.527 148 K N 0.826 121.280 120.400 0.090 0.000 2.374 148 K HA 0.238 4.554 4.320 -0.006 0.000 0.196 148 K C 0.753 177.395 176.600 0.071 0.000 1.023 148 K CA 0.396 56.721 56.287 0.064 0.000 1.103 148 K CB 1.217 33.741 32.500 0.040 0.000 0.848 148 K HN 0.099 nan 8.250 nan 0.000 0.528 149 G N 1.558 110.422 108.800 0.106 0.000 2.510 149 G HA2 0.163 4.119 3.960 -0.006 0.000 0.280 149 G HA3 0.163 4.119 3.960 -0.006 0.000 0.280 149 G C -0.362 174.589 174.900 0.085 0.000 1.386 149 G CA -0.613 44.552 45.100 0.109 0.000 1.047 149 G HN 0.207 nan 8.290 nan 0.000 0.527 150 R N -0.850 119.699 120.500 0.083 0.000 2.596 150 R HA 0.405 4.741 4.340 -0.006 0.000 0.267 150 R C -0.312 176.032 176.300 0.073 0.000 1.026 150 R CA -0.744 55.399 56.100 0.071 0.000 1.087 150 R CB 0.766 31.103 30.300 0.062 0.000 1.132 150 R HN 0.451 nan 8.270 nan 0.000 0.531 151 Q N 0.800 120.645 119.800 0.075 0.000 2.432 151 Q HA 0.023 4.359 4.340 -0.006 0.000 0.264 151 Q C -0.138 175.918 176.000 0.093 0.000 1.035 151 Q CA 0.181 56.037 55.803 0.088 0.000 0.908 151 Q CB 0.898 29.694 28.738 0.095 0.000 1.280 151 Q HN 0.581 nan 8.270 nan 0.000 0.455 152 S N 0.295 116.062 115.700 0.112 0.000 2.565 152 S HA 0.065 4.531 4.470 -0.006 0.000 0.276 152 S C 1.075 175.788 174.600 0.189 0.000 1.326 152 S CA -0.240 58.029 58.200 0.116 0.000 1.045 152 S CB 0.577 63.822 63.200 0.074 0.000 0.918 152 S HN 0.684 nan 8.310 nan 0.000 0.505 153 T N 2.411 117.052 114.554 0.143 0.000 3.100 153 T HA 0.269 4.616 4.350 -0.006 0.000 0.253 153 T C 0.524 175.367 174.700 0.239 0.000 1.118 153 T CA -0.006 62.187 62.100 0.154 0.000 1.058 153 T CB 0.011 68.928 68.868 0.081 0.000 0.953 153 T HN 0.319 nan 8.240 nan 0.000 0.515 154 R N 1.188 121.804 120.500 0.195 0.000 2.514 154 R HA 0.513 4.849 4.340 -0.006 0.000 0.301 154 R C -0.701 175.557 176.300 -0.069 0.000 0.962 154 R CA -1.604 54.566 56.100 0.116 0.000 0.882 154 R CB 1.260 31.574 30.300 0.023 0.000 1.143 154 R HN 0.225 nan 8.270 nan 0.000 0.452 155 L N 3.055 124.096 121.223 -0.303 0.000 2.513 155 L HA 0.117 4.453 4.340 -0.006 0.000 0.272 155 L C -0.179 176.454 176.870 -0.394 0.000 1.187 155 L CA 0.994 55.351 54.840 -0.805 0.000 0.895 155 L CB 0.106 41.711 42.059 -0.758 0.000 1.147 155 L HN 0.418 nan 8.230 nan 0.000 0.483 156 K N 6.232 126.416 120.400 -0.360 0.000 2.281 156 K HA 0.728 5.044 4.320 -0.006 0.000 0.242 156 K C -0.726 175.772 176.600 -0.169 0.000 0.971 156 K CA -0.790 55.376 56.287 -0.202 0.000 0.834 156 K CB 2.116 34.532 32.500 -0.140 0.000 1.181 156 K HN 0.735 nan 8.250 nan 0.000 0.435 157 M N 0.399 119.932 119.600 -0.111 0.000 2.619 157 M HA 0.698 5.174 4.480 -0.006 0.000 0.297 157 M C -1.741 174.534 176.300 -0.043 0.000 1.229 157 M CA -1.209 54.048 55.300 -0.070 0.000 0.860 157 M CB 1.955 34.515 32.600 -0.067 0.000 1.741 157 M HN 0.461 nan 8.290 nan 0.000 0.462 158 L N 1.065 122.274 121.223 -0.024 0.000 2.543 158 L HA 0.491 4.827 4.340 -0.006 0.000 0.265 158 L C -1.368 175.490 176.870 -0.021 0.000 0.945 158 L CA 0.013 54.844 54.840 -0.015 0.000 0.869 158 L CB 2.617 44.674 42.059 -0.003 0.000 1.294 158 L HN 0.885 nan 8.230 nan 0.000 0.405 159 E N 3.788 123.979 120.200 -0.016 0.000 2.324 159 E HA 0.419 4.765 4.350 -0.006 0.000 0.271 159 E C -0.739 175.841 176.600 -0.033 0.000 1.028 159 E CA -0.158 56.225 56.400 -0.029 0.000 0.890 159 E CB 1.287 30.983 29.700 -0.008 0.000 1.004 159 E HN 0.489 nan 8.360 nan 0.000 0.431 160 V N 1.477 121.343 119.914 -0.079 0.000 2.407 160 V HA 0.411 4.527 4.120 -0.006 0.000 0.291 160 V C -2.626 173.408 176.094 -0.100 0.000 1.018 160 V CA -3.115 59.151 62.300 -0.058 0.000 0.842 160 V CB 1.261 33.066 31.823 -0.030 0.000 0.996 160 V HN 0.414 nan 8.190 nan 0.000 0.426 161 P HA 0.176 nan 4.420 nan 0.000 0.266 161 P C -0.811 176.473 177.300 -0.026 0.000 1.195 161 P CA 0.306 63.405 63.100 -0.002 0.000 0.768 161 P CB 0.108 31.838 31.700 0.051 0.000 0.838 162 Y N 0.951 121.270 120.300 0.031 0.000 2.511 162 Y HA 0.152 4.698 4.550 -0.007 0.000 0.332 162 Y C 0.839 176.717 175.900 -0.036 0.000 1.177 162 Y CA 0.484 58.593 58.100 0.015 0.000 1.422 162 Y CB 0.289 38.720 38.460 -0.050 0.000 1.271 162 Y HN 0.059 nan 8.280 nan 0.000 0.550 163 V N 4.340 124.307 119.914 0.088 0.000 2.398 163 V HA 0.059 4.176 4.120 -0.006 0.000 0.286 163 V C 0.018 176.058 176.094 -0.090 0.000 1.026 163 V CA -1.439 60.788 62.300 -0.122 0.000 0.868 163 V CB 1.484 33.019 31.823 -0.480 0.000 0.982 163 V HN 0.761 nan 8.190 nan 0.000 0.443 164 D N 3.816 124.158 120.400 -0.096 0.000 2.752 164 D HA -0.113 4.523 4.640 -0.006 0.000 0.225 164 D C 1.246 177.497 176.300 -0.082 0.000 1.104 164 D CA 0.378 54.333 54.000 -0.075 0.000 0.832 164 D CB 0.710 41.475 40.800 -0.059 0.000 1.161 164 D HN 0.571 nan 8.370 nan 0.000 0.505 165 R N 3.573 124.044 120.500 -0.048 0.000 2.081 165 R HA -0.228 4.108 4.340 -0.006 0.000 0.235 165 R C 1.986 178.275 176.300 -0.019 0.000 1.131 165 R CA 1.883 57.967 56.100 -0.027 0.000 0.960 165 R CB -0.120 30.168 30.300 -0.019 0.000 0.856 165 R HN 0.542 nan 8.270 nan 0.000 0.436 166 N N -0.355 118.334 118.700 -0.019 0.000 2.058 166 N HA -0.135 4.601 4.740 -0.006 0.000 0.191 166 N C 1.513 177.027 175.510 0.007 0.000 1.037 166 N CA 2.156 55.204 53.050 -0.003 0.000 0.848 166 N CB -0.143 38.342 38.487 -0.004 0.000 1.021 166 N HN 0.040 nan 8.380 nan 0.000 0.422 167 S N -0.755 114.939 115.700 -0.010 0.000 2.370 167 S HA -0.181 4.285 4.470 -0.006 0.000 0.226 167 S C 2.244 176.868 174.600 0.039 0.000 1.033 167 S CA 1.146 59.355 58.200 0.016 0.000 1.011 167 S CB -0.804 62.387 63.200 -0.015 0.000 0.852 167 S HN 0.641 nan 8.310 nan 0.000 0.457 168 c N 1.949 120.516 118.600 -0.054 0.000 2.429 168 c HA -0.016 4.550 4.570 -0.006 0.000 0.277 168 c C 2.471 176.616 174.090 0.090 0.000 1.262 168 c CA 0.873 57.195 56.329 -0.012 0.000 1.733 168 c CB -1.084 41.366 42.510 -0.100 0.000 2.010 168 c HN 0.531 nan 8.230 nan 0.000 0.483 169 K N 0.217 120.654 120.400 0.063 0.000 2.057 169 K HA -0.056 4.260 4.320 -0.006 0.000 0.206 169 K C 1.934 178.585 176.600 0.085 0.000 1.050 169 K CA 1.265 57.601 56.287 0.081 0.000 0.935 169 K CB -0.275 32.259 32.500 0.057 0.000 0.715 169 K HN 0.514 nan 8.250 nan 0.000 0.439 170 L N 1.086 122.354 121.223 0.075 0.000 2.012 170 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 170 L C 2.629 179.554 176.870 0.092 0.000 1.073 170 L CA 1.693 56.576 54.840 0.072 0.000 0.748 170 L CB -0.691 41.408 42.059 0.066 0.000 0.891 170 L HN 0.303 nan 8.230 nan 0.000 0.431 171 S N -1.914 113.871 115.700 0.141 0.000 2.474 171 S HA -0.080 4.386 4.470 -0.006 0.000 0.235 171 S C 1.114 175.799 174.600 0.142 0.000 0.997 171 S CA 0.446 58.741 58.200 0.158 0.000 0.949 171 S CB -0.161 63.211 63.200 0.287 0.000 0.766 171 S HN 0.292 nan 8.310 nan 0.000 0.517 172 S N 0.049 115.844 115.700 0.157 0.000 2.489 172 S HA 0.528 4.995 4.470 -0.006 0.000 0.291 172 S C 0.660 175.340 174.600 0.135 0.000 1.151 172 S CA -0.675 57.652 58.200 0.211 0.000 1.082 172 S CB 1.491 64.864 63.200 0.289 0.000 1.019 172 S HN 0.335 nan 8.310 nan 0.000 0.492 173 S N 3.216 118.978 115.700 0.102 0.000 2.528 173 S HA 0.279 4.745 4.470 -0.006 0.000 0.219 173 S C -0.468 173.856 174.600 -0.459 0.000 0.985 173 S CA 0.233 58.296 58.200 -0.228 0.000 0.914 173 S CB -0.192 62.754 63.200 -0.422 0.000 0.776 173 S HN 0.650 nan 8.310 nan 0.000 0.526 174 F N 0.317 120.318 119.950 0.085 0.000 2.561 174 F HA 0.500 5.021 4.527 -0.011 0.000 0.321 174 F C 0.024 175.890 175.800 0.110 0.000 1.065 174 F CA -1.563 56.439 58.000 0.004 0.000 0.934 174 F CB 0.766 39.633 39.000 -0.222 0.000 1.215 174 F HN -0.109 nan 8.300 nan 0.000 0.471 175 I N 4.047 124.747 120.570 0.216 0.000 2.683 175 I HA 0.053 4.219 4.170 -0.006 0.000 0.286 175 I C -0.682 175.605 176.117 0.284 0.000 1.175 175 I CA 0.001 61.409 61.300 0.181 0.000 1.429 175 I CB 0.138 38.197 38.000 0.099 0.000 1.371 175 I HN 0.267 nan 8.210 nan 0.000 0.569 176 I N 7.849 128.566 120.570 0.246 0.000 2.291 176 I HA 0.148 4.314 4.170 -0.006 0.000 0.290 176 I C 0.843 177.046 176.117 0.142 0.000 1.050 176 I CA -0.217 61.224 61.300 0.235 0.000 1.245 176 I CB 0.350 38.445 38.000 0.158 0.000 1.405 176 I HN 0.573 nan 8.210 nan 0.000 0.478 177 T N 2.523 117.157 114.554 0.134 0.000 2.810 177 T HA 0.223 4.569 4.350 -0.006 0.000 0.277 177 T C 0.830 175.544 174.700 0.024 0.000 0.973 177 T CA -0.448 61.687 62.100 0.058 0.000 0.949 177 T CB 1.248 70.129 68.868 0.021 0.000 1.075 177 T HN 0.557 nan 8.240 nan 0.000 0.537 178 Q N 0.048 119.832 119.800 -0.026 0.000 2.488 178 Q HA 0.033 4.370 4.340 -0.006 0.000 0.211 178 Q C 0.905 176.854 176.000 -0.085 0.000 0.967 178 Q CA 0.331 56.105 55.803 -0.048 0.000 0.926 178 Q CB -0.058 28.640 28.738 -0.067 0.000 0.992 178 Q HN 0.529 nan 8.270 nan 0.000 0.506 179 N N -0.118 118.515 118.700 -0.112 0.000 2.314 179 N HA 0.147 4.883 4.740 -0.006 0.000 0.200 179 N C -0.252 175.308 175.510 0.082 0.000 1.135 179 N CA 0.466 53.456 53.050 -0.100 0.000 0.835 179 N CB 0.477 38.818 38.487 -0.242 0.000 0.989 179 N HN 0.223 nan 8.380 nan 0.000 0.478 180 M N -0.040 119.616 119.600 0.093 0.000 2.593 180 M HA 0.460 4.936 4.480 -0.006 0.000 0.290 180 M C -1.128 175.280 176.300 0.180 0.000 1.244 180 M CA -1.026 54.340 55.300 0.110 0.000 0.857 180 M CB 2.610 35.267 32.600 0.095 0.000 1.738 180 M HN -0.040 nan 8.290 nan 0.000 0.461 181 F N -1.039 118.917 119.950 0.011 0.000 2.692 181 F HA 0.922 5.446 4.527 -0.005 0.000 0.320 181 F C -1.561 174.242 175.800 0.004 0.000 1.123 181 F CA -1.191 56.805 58.000 -0.007 0.000 0.961 181 F CB 1.022 40.018 39.000 -0.005 0.000 1.383 181 F HN 0.532 nan 8.300 nan 0.000 0.483 182 c N 1.818 120.497 118.600 0.131 0.000 2.456 182 c HA 1.000 5.566 4.570 -0.006 0.000 0.325 182 c C -0.010 174.147 174.090 0.113 0.000 1.217 182 c CA -0.288 56.044 56.329 0.005 0.000 1.687 182 c CB 0.494 42.954 42.510 -0.084 0.000 2.270 182 c HN 1.124 nan 8.230 nan 0.000 0.499 183 A N 1.662 124.556 122.820 0.124 0.000 2.587 183 A HA 1.021 5.337 4.320 -0.006 0.000 0.293 183 A C -0.073 177.633 177.584 0.202 0.000 1.087 183 A CA 0.364 52.453 52.037 0.085 0.000 0.692 183 A CB 1.271 20.192 19.000 -0.132 0.000 1.291 183 A HN 2.418 nan 8.150 nan 0.000 0.407 184 G N -0.417 108.481 108.800 0.164 0.000 2.250 184 G HA2 0.294 4.250 3.960 -0.006 0.000 0.189 184 G HA3 0.294 4.250 3.960 -0.006 0.000 0.189 184 G C 1.099 176.151 174.900 0.253 0.000 1.298 184 G CA 0.784 46.004 45.100 0.202 0.000 1.246 184 G HN 2.225 nan 8.290 nan 0.000 0.513 185 T N -0.387 114.137 114.554 -0.050 0.000 2.812 185 T HA -0.276 4.071 4.350 -0.006 0.000 0.261 185 T C 1.325 176.016 174.700 -0.015 0.000 1.031 185 T CA 2.436 64.514 62.100 -0.037 0.000 1.158 185 T CB -0.467 68.390 68.868 -0.017 0.000 0.836 185 T HN 0.816 nan 8.240 nan 0.000 0.488 186 K N 1.506 121.908 120.400 0.003 0.000 2.561 186 K HA -0.066 4.250 4.320 -0.006 0.000 0.280 186 K C 0.190 176.796 176.600 0.011 0.000 0.975 186 K CA 0.085 56.380 56.287 0.013 0.000 1.024 186 K CB 0.284 32.798 32.500 0.024 0.000 0.883 186 K HN 0.186 nan 8.250 nan 0.000 0.496 187 Q N 3.791 123.602 119.800 0.017 0.000 3.254 187 Q HA 0.088 4.424 4.340 -0.006 0.000 0.315 187 Q C -1.020 174.991 176.000 0.019 0.000 1.405 187 Q CA 0.642 56.459 55.803 0.023 0.000 0.966 187 Q CB 0.023 28.784 28.738 0.038 0.000 1.706 187 Q HN 0.487 nan 8.270 nan 0.000 0.525 188 E N 0.778 120.987 120.200 0.016 0.000 2.307 188 E HA 0.370 4.716 4.350 -0.006 0.000 0.280 188 E C -1.442 175.174 176.600 0.027 0.000 0.900 188 E CA -0.361 56.048 56.400 0.014 0.000 0.790 188 E CB 1.659 31.369 29.700 0.018 0.000 1.261 188 E HN 0.080 nan 8.360 nan 0.000 0.405 189 D N 0.674 121.089 120.400 0.024 0.000 2.710 189 D HA 0.455 5.091 4.640 -0.006 0.000 0.276 189 D C -1.210 175.112 176.300 0.036 0.000 1.267 189 D CA -0.311 53.715 54.000 0.043 0.000 0.772 189 D CB 1.711 42.526 40.800 0.025 0.000 1.299 189 D HN 0.437 nan 8.370 nan 0.000 0.421 190 A N -0.020 122.834 122.820 0.056 0.000 2.310 190 A HA 0.647 4.964 4.320 -0.006 0.000 0.260 190 A C 0.259 177.848 177.584 0.007 0.000 1.112 190 A CA 0.064 52.122 52.037 0.035 0.000 0.804 190 A CB 0.375 19.394 19.000 0.031 0.000 1.081 190 A HN 0.688 nan 8.150 nan 0.000 0.499 191 c N -2.064 116.543 118.600 0.012 0.000 3.266 191 c HA 0.484 5.051 4.570 -0.006 0.000 0.369 191 c C -0.407 173.708 174.090 0.043 0.000 1.580 191 c CA -0.489 55.852 56.329 0.020 0.000 1.165 191 c CB 0.573 43.093 42.510 0.017 0.000 1.835 191 c HN 1.045 nan 8.230 nan 0.000 0.433 192 Q N 0.336 120.169 119.800 0.055 0.000 2.330 192 Q HA 0.395 4.732 4.340 -0.006 0.000 0.279 192 Q C 1.119 177.173 176.000 0.090 0.000 1.024 192 Q CA 1.795 57.646 55.803 0.080 0.000 0.900 192 Q CB 0.402 29.186 28.738 0.077 0.000 1.221 192 Q HN 1.682 nan 8.270 nan 0.000 0.396 193 G N 3.759 112.625 108.800 0.111 0.000 2.268 193 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.240 193 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.240 193 G C 0.436 175.384 174.900 0.080 0.000 1.010 193 G CA 0.291 45.453 45.100 0.103 0.000 0.618 193 G HN 0.765 nan 8.290 nan 0.000 0.516 194 D N 1.125 121.569 120.400 0.074 0.000 2.317 194 D HA 0.158 4.794 4.640 -0.006 0.000 0.211 194 D C 1.476 177.807 176.300 0.053 0.000 0.966 194 D CA 0.837 54.873 54.000 0.060 0.000 0.876 194 D CB -0.014 40.815 40.800 0.048 0.000 0.927 194 D HN 0.393 nan 8.370 nan 0.000 0.519 195 S N -0.735 115.008 115.700 0.073 0.000 2.558 195 S HA 0.285 4.751 4.470 -0.006 0.000 0.291 195 S C 1.566 176.152 174.600 -0.024 0.000 1.306 195 S CA 0.779 59.034 58.200 0.090 0.000 1.056 195 S CB 0.985 64.338 63.200 0.255 0.000 0.836 195 S HN 0.466 nan 8.310 nan 0.000 0.504 196 G N 2.001 110.773 108.800 -0.047 0.000 2.253 196 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.251 196 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.251 196 G C 0.472 175.372 174.900 0.001 0.000 0.998 196 G CA 0.081 45.126 45.100 -0.092 0.000 0.621 196 G HN 1.117 nan 8.290 nan 0.000 0.524 197 G N 0.467 109.294 108.800 0.045 0.000 2.588 197 G HA2 0.578 4.534 3.960 -0.006 0.000 0.278 197 G HA3 0.578 4.534 3.960 -0.006 0.000 0.278 197 G C -2.301 172.694 174.900 0.160 0.000 1.307 197 G CA -0.482 44.675 45.100 0.096 0.000 1.016 197 G HN 0.278 nan 8.290 nan 0.000 0.503 198 P HA 0.135 nan 4.420 nan 0.000 0.276 198 P C -0.683 176.773 177.300 0.260 0.000 1.230 198 P CA 0.077 63.310 63.100 0.221 0.000 0.776 198 P CB 0.775 32.636 31.700 0.268 0.000 0.888 199 H N 3.321 122.487 119.070 0.161 0.000 2.539 199 H HA 0.485 5.037 4.556 -0.006 0.000 0.332 199 H C -1.160 174.219 175.328 0.085 0.000 1.031 199 H CA -0.730 55.376 56.048 0.095 0.000 1.206 199 H CB 1.175 30.956 29.762 0.030 0.000 1.446 199 H HN 0.204 nan 8.280 nan 0.000 0.496 200 V N 2.682 122.552 119.914 -0.074 0.000 2.914 200 V HA 0.682 4.798 4.120 -0.006 0.000 0.314 200 V C -0.444 175.642 176.094 -0.014 0.000 1.084 200 V CA -0.717 61.589 62.300 0.009 0.000 0.963 200 V CB 1.930 33.691 31.823 -0.103 0.000 1.025 200 V HN 0.749 nan 8.190 nan 0.000 0.432 201 T N 3.127 117.750 114.554 0.116 0.000 2.824 201 T HA 0.516 4.863 4.350 -0.006 0.000 0.282 201 T C -0.382 174.381 174.700 0.105 0.000 0.993 201 T CA -0.456 61.714 62.100 0.117 0.000 0.967 201 T CB 1.388 70.362 68.868 0.177 0.000 0.960 201 T HN 0.943 nan 8.240 nan 0.000 0.441 202 R N 2.725 123.205 120.500 -0.034 0.000 2.308 202 R HA 0.517 4.853 4.340 -0.006 0.000 0.305 202 R C -1.505 174.818 176.300 0.038 0.000 1.053 202 R CA -0.408 55.511 56.100 -0.301 0.000 0.957 202 R CB 0.414 30.393 30.300 -0.536 0.000 1.022 202 R HN 0.586 nan 8.270 nan 0.000 0.461 203 F N 4.404 124.339 119.950 -0.026 0.000 2.579 203 F HA 0.259 4.782 4.527 -0.006 0.000 0.325 203 F C -0.507 175.350 175.800 0.095 0.000 1.162 203 F CA -0.652 57.402 58.000 0.090 0.000 0.946 203 F CB 1.141 40.276 39.000 0.226 0.000 1.211 203 F HN 0.701 nan 8.300 nan 0.000 0.447 204 K N 5.611 125.722 120.400 -0.483 0.000 3.278 204 K HA -0.251 4.066 4.320 -0.006 0.000 0.270 204 K C -0.382 176.154 176.600 -0.107 0.000 0.955 204 K CA 1.156 57.262 56.287 -0.301 0.000 0.723 204 K CB -1.048 31.279 32.500 -0.289 0.000 1.382 204 K HN 0.864 nan 8.250 nan 0.000 0.461 205 D N -1.891 118.431 120.400 -0.130 0.000 3.059 205 D HA -0.145 4.492 4.640 -0.006 0.000 0.220 205 D C -0.429 175.846 176.300 -0.042 0.000 1.169 205 D CA 1.984 55.941 54.000 -0.072 0.000 0.902 205 D CB -1.010 39.792 40.800 0.004 0.000 1.116 205 D HN 0.472 nan 8.370 nan 0.000 0.417 206 T N 0.173 114.663 114.554 -0.106 0.000 2.861 206 T HA 0.496 4.842 4.350 -0.006 0.000 0.287 206 T C -0.392 174.108 174.700 -0.334 0.000 1.003 206 T CA -0.499 61.524 62.100 -0.129 0.000 0.977 206 T CB 1.356 70.164 68.868 -0.100 0.000 0.996 206 T HN -0.114 nan 8.240 nan 0.000 0.448 207 Y N 1.795 121.878 120.300 -0.361 0.000 2.331 207 Y HA 0.598 5.144 4.550 -0.007 0.000 0.338 207 Y C -0.428 175.083 175.900 -0.648 0.000 0.992 207 Y CA -1.109 56.748 58.100 -0.404 0.000 1.121 207 Y CB 0.813 38.901 38.460 -0.620 0.000 1.184 207 Y HN 0.542 nan 8.280 nan 0.000 0.469 208 F N 1.704 121.611 119.950 -0.072 0.000 2.458 208 F HA 0.476 4.999 4.527 -0.007 0.000 0.336 208 F C -0.291 175.482 175.800 -0.045 0.000 1.114 208 F CA -1.382 56.595 58.000 -0.039 0.000 0.987 208 F CB 1.269 40.317 39.000 0.079 0.000 1.130 208 F HN 0.066 nan 8.300 nan 0.000 0.458 209 V N 2.409 122.394 119.914 0.118 0.000 2.493 209 V HA 0.048 4.164 4.120 -0.006 0.000 0.292 209 V C 0.705 176.928 176.094 0.215 0.000 1.016 209 V CA 0.814 63.190 62.300 0.128 0.000 1.097 209 V CB 0.142 32.040 31.823 0.125 0.000 0.947 209 V HN 1.047 nan 8.190 nan 0.000 0.479 210 T N 0.604 115.326 114.554 0.279 0.000 2.958 210 T HA 0.467 4.813 4.350 -0.006 0.000 0.256 210 T C 0.631 175.534 174.700 0.339 0.000 0.983 210 T CA 0.409 62.672 62.100 0.271 0.000 0.924 210 T CB 0.814 69.860 68.868 0.297 0.000 1.136 210 T HN 0.997 nan 8.240 nan 0.000 0.506 211 G N 0.525 109.566 108.800 0.402 0.000 2.660 211 G HA2 0.669 4.626 3.960 -0.006 0.000 0.290 211 G HA3 0.669 4.626 3.960 -0.006 0.000 0.290 211 G C -2.060 173.037 174.900 0.328 0.000 1.432 211 G CA -0.969 44.360 45.100 0.381 0.000 0.807 211 G HN 0.309 nan 8.290 nan 0.000 0.485 212 I N 0.676 121.410 120.570 0.272 0.000 2.466 212 I HA 0.282 4.448 4.170 -0.006 0.000 0.289 212 I C 0.052 176.274 176.117 0.176 0.000 1.026 212 I CA -1.085 60.339 61.300 0.207 0.000 1.078 212 I CB 2.311 40.382 38.000 0.117 0.000 1.249 212 I HN 0.175 nan 8.210 nan 0.000 0.429 213 V N 5.051 125.060 119.914 0.159 0.000 2.509 213 V HA -0.032 4.084 4.120 -0.006 0.000 0.297 213 V C 0.847 176.911 176.094 -0.051 0.000 1.014 213 V CA 0.809 63.069 62.300 -0.067 0.000 1.127 213 V CB 0.857 32.688 31.823 0.015 0.000 0.925 213 V HN 0.981 nan 8.190 nan 0.000 0.480 214 S N 4.883 120.484 115.700 -0.166 0.000 3.249 214 S HA 0.352 4.818 4.470 -0.006 0.000 0.237 214 S C -0.111 174.696 174.600 0.345 0.000 1.007 214 S CA -0.010 58.294 58.200 0.174 0.000 0.811 214 S CB 0.543 63.846 63.200 0.172 0.000 0.832 214 S HN 0.876 nan 8.310 nan 0.000 0.573 215 W N -0.085 121.154 121.300 -0.102 0.000 3.005 215 W HA 0.652 5.313 4.660 0.002 0.000 0.343 215 W C -0.666 175.731 176.519 -0.203 0.000 1.243 215 W CA -0.670 56.582 57.345 -0.155 0.000 1.186 215 W CB 0.396 29.706 29.460 -0.250 0.000 1.453 215 W HN 0.495 nan 8.180 nan 0.000 0.575 216 G N 0.299 109.175 108.800 0.126 0.000 2.646 216 G HA2 0.448 4.404 3.960 -0.006 0.000 0.291 216 G HA3 0.448 4.404 3.960 -0.006 0.000 0.291 216 G C -1.652 173.322 174.900 0.123 0.000 1.445 216 G CA -0.865 44.248 45.100 0.023 0.000 0.814 216 G HN 0.479 nan 8.290 nan 0.000 0.495 220 c N -0.018 118.595 118.600 0.022 0.000 2.397 220 c HA 0.758 5.324 4.570 -0.006 0.000 0.325 220 c C 1.110 175.208 174.090 0.013 0.000 1.201 220 c CA 0.517 56.855 56.329 0.015 0.000 1.377 220 c CB 0.109 42.632 42.510 0.022 0.000 2.038 220 c HN 2.495 nan 8.230 nan 0.000 0.457 221 A N 2.306 125.126 122.820 0.000 0.000 2.847 221 A HA -0.227 4.089 4.320 -0.006 0.000 0.263 221 A C 1.309 178.881 177.584 -0.020 0.000 1.391 221 A CA 1.665 53.699 52.037 -0.006 0.000 0.866 221 A CB -1.627 17.380 19.000 0.011 0.000 1.057 221 A HN 0.950 nan 8.150 nan 0.000 0.673 222 R N -0.736 119.749 120.500 -0.026 0.000 0.636 222 R HA 0.269 4.605 4.340 -0.006 0.000 0.050 222 R C 2.002 178.257 176.300 -0.074 0.000 0.437 222 R CA 0.582 56.663 56.100 -0.032 0.000 2.156 222 R CB -0.710 29.581 30.300 -0.014 0.000 0.476 222 R HN 1.326 nan 8.270 nan 0.000 0.806 223 G N 1.831 110.523 108.800 -0.180 0.000 2.440 223 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.352 223 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.352 223 G C -0.190 174.537 174.900 -0.290 0.000 0.852 223 G CA 1.237 46.207 45.100 -0.216 0.000 0.730 223 G HN 0.163 nan 8.290 nan 0.000 0.512 224 K N -1.037 119.151 120.400 -0.353 0.000 2.318 224 K HA 0.609 4.925 4.320 -0.006 0.000 0.249 224 K C -0.937 175.405 176.600 -0.430 0.000 0.942 224 K CA -0.763 55.357 56.287 -0.279 0.000 0.808 224 K CB 1.820 34.274 32.500 -0.076 0.000 1.189 224 K HN 0.128 nan 8.250 nan 0.000 0.428 225 Y N -1.079 119.212 120.300 -0.014 0.000 2.630 225 Y HA 0.494 5.040 4.550 -0.007 0.000 0.337 225 Y C 1.013 176.851 175.900 -0.102 0.000 1.051 225 Y CA -0.963 57.119 58.100 -0.029 0.000 1.121 225 Y CB 1.508 39.958 38.460 -0.017 0.000 1.299 225 Y HN 0.691 nan 8.280 nan 0.000 0.498 226 G N 1.507 110.371 108.800 0.108 0.000 2.395 226 G HA2 0.516 4.472 3.960 -0.006 0.000 0.283 226 G HA3 0.516 4.472 3.960 -0.006 0.000 0.283 226 G C -0.969 173.738 174.900 -0.321 0.000 1.178 226 G CA -0.402 44.619 45.100 -0.132 0.000 0.837 226 G HN 0.326 nan 8.290 nan 0.000 0.518 227 I N 1.566 121.675 120.570 -0.769 0.000 2.354 227 I HA 0.368 4.534 4.170 -0.006 0.000 0.292 227 I C -0.932 174.601 176.117 -0.974 0.000 0.989 227 I CA -1.334 59.404 61.300 -0.937 0.000 1.188 227 I CB 0.951 37.889 38.000 -1.771 0.000 1.342 227 I HN 0.349 nan 8.210 nan 0.000 0.457 228 Y N 2.712 122.578 120.300 -0.723 0.000 2.446 228 Y HA 0.357 4.904 4.550 -0.005 0.000 0.345 228 Y C 0.842 176.477 175.900 -0.441 0.000 0.984 228 Y CA -0.777 56.927 58.100 -0.660 0.000 1.058 228 Y CB 1.805 39.514 38.460 -1.252 0.000 1.220 228 Y HN 0.456 nan 8.280 nan 0.000 0.455 229 T N 2.956 117.504 114.554 -0.011 0.000 2.902 229 T HA 0.009 4.355 4.350 -0.006 0.000 0.301 229 T C 0.098 174.959 174.700 0.269 0.000 1.012 229 T CA -0.327 61.854 62.100 0.135 0.000 1.151 229 T CB 0.154 69.097 68.868 0.125 0.000 0.946 229 T HN 0.386 nan 8.240 nan 0.000 0.542 230 K N 3.720 124.338 120.400 0.363 0.000 2.220 230 K HA 0.187 4.504 4.320 -0.006 0.000 0.283 230 K C 1.003 177.818 176.600 0.358 0.000 1.098 230 K CA -0.335 56.204 56.287 0.420 0.000 0.928 230 K CB -0.022 32.636 32.500 0.263 0.000 1.214 230 K HN 0.396 nan 8.250 nan 0.000 0.442 231 V N 2.833 122.961 119.914 0.357 0.000 2.490 231 V HA -0.267 3.849 4.120 -0.006 0.000 0.250 231 V C 2.293 178.533 176.094 0.244 0.000 1.061 231 V CA 2.376 64.883 62.300 0.345 0.000 1.064 231 V CB -0.703 31.291 31.823 0.284 0.000 0.670 231 V HN 0.931 nan 8.190 nan 0.000 0.461 232 T N -1.182 113.440 114.554 0.114 0.000 2.929 232 T HA -0.116 4.230 4.350 -0.006 0.000 0.271 232 T C 1.787 176.470 174.700 -0.028 0.000 1.085 232 T CA 1.274 63.394 62.100 0.032 0.000 1.125 232 T CB -0.408 68.429 68.868 -0.051 0.000 0.874 232 T HN 0.481 nan 8.240 nan 0.000 0.494 233 A N 0.231 122.968 122.820 -0.138 0.000 2.168 233 A HA 0.329 4.646 4.320 -0.006 0.000 0.215 233 A C 1.276 178.531 177.584 -0.548 0.000 1.152 233 A CA 0.429 52.203 52.037 -0.439 0.000 0.716 233 A CB -0.645 17.900 19.000 -0.757 0.000 0.794 233 A HN 0.573 nan 8.150 nan 0.000 0.465 234 F N -1.485 118.544 119.950 0.132 0.000 2.735 234 F HA 0.339 4.862 4.527 -0.007 0.000 0.308 234 F C 1.208 177.183 175.800 0.291 0.000 1.112 234 F CA -0.493 57.648 58.000 0.235 0.000 1.235 234 F CB -0.022 39.102 39.000 0.206 0.000 1.027 234 F HN 0.020 nan 8.300 nan 0.000 0.528 235 L N -0.133 121.272 121.223 0.303 0.000 2.093 235 L HA -0.182 4.155 4.340 -0.006 0.000 0.208 235 L C 2.265 179.266 176.870 0.218 0.000 1.085 235 L CA 1.499 56.484 54.840 0.241 0.000 0.755 235 L CB -0.386 41.764 42.059 0.152 0.000 0.904 235 L HN 0.090 nan 8.230 nan 0.000 0.435 236 K N -0.995 119.530 120.400 0.209 0.000 2.057 236 K HA -0.244 4.072 4.320 -0.006 0.000 0.207 236 K C 1.906 178.641 176.600 0.224 0.000 1.049 236 K CA 1.872 58.265 56.287 0.176 0.000 0.931 236 K CB -0.350 32.240 32.500 0.150 0.000 0.714 236 K HN 0.278 nan 8.250 nan 0.000 0.440 237 W N 1.880 123.291 121.300 0.185 0.000 2.335 237 W HA -0.175 4.482 4.660 -0.005 0.000 0.311 237 W C 1.587 178.186 176.519 0.132 0.000 1.213 237 W CA 1.473 58.940 57.345 0.203 0.000 1.274 237 W CB -0.198 29.500 29.460 0.397 0.000 1.148 237 W HN -0.074 nan 8.180 nan 0.000 0.498 238 I N 0.356 121.145 120.570 0.365 0.000 2.163 238 I HA -0.333 3.833 4.170 -0.006 0.000 0.243 238 I C 2.143 178.191 176.117 -0.116 0.000 1.085 238 I CA 2.102 63.464 61.300 0.103 0.000 1.347 238 I CB -0.789 37.364 38.000 0.254 0.000 1.044 238 I HN -0.029 nan 8.210 nan 0.000 0.408 239 D N 0.689 121.069 120.400 -0.033 0.000 2.117 239 D HA -0.164 4.472 4.640 -0.006 0.000 0.197 239 D C 2.376 178.584 176.300 -0.153 0.000 0.987 239 D CA 1.338 55.293 54.000 -0.076 0.000 0.829 239 D CB 0.074 40.868 40.800 -0.010 0.000 0.961 239 D HN 0.128 nan 8.370 nan 0.000 0.460 240 R N -0.151 120.250 120.500 -0.164 0.000 2.073 240 R HA -0.059 4.277 4.340 -0.006 0.000 0.234 240 R C 2.460 178.570 176.300 -0.316 0.000 1.134 240 R CA 1.386 57.361 56.100 -0.209 0.000 0.952 240 R CB -0.418 29.770 30.300 -0.187 0.000 0.850 240 R HN 0.105 nan 8.270 nan 0.000 0.433 241 S N 0.929 116.325 115.700 -0.507 0.000 2.400 241 S HA -0.117 4.349 4.470 -0.006 0.000 0.232 241 S C 1.831 176.163 174.600 -0.446 0.000 1.025 241 S CA 1.328 59.206 58.200 -0.537 0.000 0.993 241 S CB -0.060 62.638 63.200 -0.837 0.000 0.808 241 S HN 0.288 nan 8.310 nan 0.000 0.478 242 M N 0.169 119.440 119.600 -0.549 0.000 2.541 242 M HA 0.107 4.583 4.480 -0.006 0.000 0.252 242 M C 1.822 177.886 176.300 -0.392 0.000 1.125 242 M CA 0.676 55.440 55.300 -0.895 0.000 1.091 242 M CB -0.015 32.107 32.600 -0.797 0.000 1.420 242 M HN 0.114 nan 8.290 nan 0.000 0.486 243 K N 0.248 120.513 120.400 -0.225 0.000 2.186 243 K HA 0.090 4.406 4.320 -0.006 0.000 0.202 243 K C 1.039 177.602 176.600 -0.061 0.000 1.052 243 K CA 1.172 57.396 56.287 -0.105 0.000 0.965 243 K CB 0.240 32.687 32.500 -0.089 0.000 0.746 243 K HN 0.394 nan 8.250 nan 0.000 0.457 244 T N 0.000 114.509 114.554 -0.075 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 244 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 244 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658