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 2fzz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQECKDG ECPWQALLIN EENEGFCGGT ILSEFYILTA AHCLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NSCKLSSSFI ITQNMFCAGT KQEDACQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXCARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.077 176.117 -0.067 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 4.902 124.785 119.914 -0.051 0.000 2.370 17 V HA 0.827 4.947 4.120 -0.001 0.000 0.279 17 V C 0.899 176.966 176.094 -0.044 0.000 1.029 17 V CA 0.766 63.022 62.300 -0.074 0.000 0.870 17 V CB 0.723 32.529 31.823 -0.029 0.000 0.984 17 V HN 1.203 nan 8.190 nan 0.000 0.451 18 G N 4.082 112.847 108.800 -0.058 0.000 2.553 18 G HA2 0.305 4.265 3.960 -0.001 0.000 0.242 18 G HA3 0.305 4.265 3.960 -0.001 0.000 0.242 18 G C 0.624 175.505 174.900 -0.032 0.000 1.277 18 G CA -0.251 44.833 45.100 -0.027 0.000 0.910 18 G HN 2.304 nan 8.290 nan 0.000 0.576 19 G N -1.061 107.728 108.800 -0.018 0.000 2.575 19 G HA2 0.342 4.302 3.960 -0.001 0.000 0.267 19 G HA3 0.342 4.302 3.960 -0.001 0.000 0.267 19 G C 0.119 175.000 174.900 -0.032 0.000 1.264 19 G CA 1.768 46.855 45.100 -0.023 0.000 0.935 19 G HN 2.520 nan 8.290 nan 0.000 0.568 20 Q N -1.051 118.723 119.800 -0.043 0.000 2.626 20 Q HA 0.664 5.004 4.340 -0.001 0.000 0.300 20 Q C -0.849 175.107 176.000 -0.073 0.000 0.988 20 Q CA -0.920 54.854 55.803 -0.049 0.000 0.761 20 Q CB 1.561 30.276 28.738 -0.038 0.000 1.494 20 Q HN 0.670 nan 8.270 nan 0.000 0.439 21 E N 0.468 120.625 120.200 -0.073 0.000 2.384 21 E HA 0.152 4.502 4.350 -0.001 0.000 0.266 21 E C -0.574 175.963 176.600 -0.105 0.000 1.012 21 E CA -0.279 56.064 56.400 -0.095 0.000 0.901 21 E CB 0.682 30.339 29.700 -0.073 0.000 0.967 21 E HN 0.410 nan 8.360 nan 0.000 0.435 22 C N 5.117 124.330 119.300 -0.145 0.000 2.651 22 C HA 0.071 4.531 4.460 -0.001 0.000 0.410 22 C C 0.873 175.785 174.990 -0.129 0.000 1.372 22 C CA -0.674 58.251 59.018 -0.156 0.000 1.707 22 C CB -0.943 26.670 27.740 -0.212 0.000 2.501 22 C HN 0.511 nan 8.230 nan 0.000 0.598 23 K N 1.712 122.045 120.400 -0.111 0.000 2.117 23 K HA 0.176 4.496 4.320 -0.001 0.000 0.240 23 K C 0.082 176.619 176.600 -0.104 0.000 1.031 23 K CA -0.480 55.754 56.287 -0.088 0.000 0.909 23 K CB 0.348 32.807 32.500 -0.067 0.000 1.097 23 K HN 0.610 nan 8.250 nan 0.000 0.492 24 D N 0.167 120.519 120.400 -0.081 0.000 2.520 24 D HA 0.049 4.689 4.640 -0.001 0.000 0.243 24 D C 1.001 177.236 176.300 -0.110 0.000 1.160 24 D CA 1.852 55.803 54.000 -0.083 0.000 0.877 24 D CB 0.009 40.775 40.800 -0.056 0.000 1.150 24 D HN 0.670 nan 8.370 nan 0.000 0.494 25 G N 3.610 112.325 108.800 -0.143 0.000 2.179 25 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.260 25 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.260 25 G C 1.015 175.748 174.900 -0.278 0.000 0.977 25 G CA 0.628 45.618 45.100 -0.184 0.000 0.641 25 G HN 0.581 nan 8.290 nan 0.000 0.533 26 E N -1.062 118.970 120.200 -0.280 0.000 2.158 26 E HA 0.099 4.448 4.350 -0.001 0.000 0.191 26 E C 0.911 177.171 176.600 -0.566 0.000 0.982 26 E CA 1.181 57.384 56.400 -0.328 0.000 0.823 26 E CB 0.001 29.569 29.700 -0.220 0.000 0.766 26 E HN 0.510 nan 8.360 nan 0.000 0.468 27 C N 1.582 120.515 119.300 -0.611 0.000 3.163 27 C HA 0.274 4.733 4.460 -0.001 0.000 0.228 27 C C -1.769 172.622 174.990 -0.999 0.000 1.593 27 C CA -1.074 57.423 59.018 -0.868 0.000 1.489 27 C CB 0.272 27.733 27.740 -0.465 0.000 2.294 27 C HN 0.353 nan 8.230 nan 0.000 0.508 28 P HA -0.065 nan 4.420 nan 0.000 0.226 28 P C 0.790 177.835 177.300 -0.426 0.000 1.153 28 P CA 1.149 63.851 63.100 -0.663 0.000 0.777 28 P CB -0.033 31.345 31.700 -0.536 0.000 0.794 29 W N -0.494 120.753 121.300 -0.089 0.000 3.290 29 W HA 0.390 5.049 4.660 -0.001 0.000 0.287 29 W C 0.617 177.126 176.519 -0.016 0.000 1.288 29 W CA -0.642 56.667 57.345 -0.059 0.000 1.725 29 W CB -1.489 27.934 29.460 -0.062 0.000 1.103 29 W HN -0.116 nan 8.180 nan 0.000 0.670 30 Q N 2.530 122.326 119.800 -0.006 0.000 2.313 30 Q HA 0.463 4.803 4.340 -0.001 0.000 0.266 30 Q C -0.249 175.807 176.000 0.094 0.000 0.989 30 Q CA 0.250 56.099 55.803 0.076 0.000 0.890 30 Q CB 0.976 29.713 28.738 -0.000 0.000 1.200 30 Q HN 0.244 nan 8.270 nan 0.000 0.396 31 A N 3.831 126.718 122.820 0.112 0.000 2.350 31 A HA 0.804 5.123 4.320 -0.001 0.000 0.318 31 A C -1.702 175.922 177.584 0.068 0.000 1.132 31 A CA -0.769 51.318 52.037 0.083 0.000 0.811 31 A CB 1.306 20.348 19.000 0.070 0.000 1.313 31 A HN 0.707 nan 8.150 nan 0.000 0.454 32 L N 0.993 122.220 121.223 0.007 0.000 2.406 32 L HA 0.521 4.861 4.340 -0.001 0.000 0.272 32 L C -1.258 175.516 176.870 -0.159 0.000 0.980 32 L CA -0.209 54.579 54.840 -0.087 0.000 0.831 32 L CB 1.446 43.401 42.059 -0.173 0.000 1.253 32 L HN 0.616 nan 8.230 nan 0.000 0.406 33 L N 6.411 127.436 121.223 -0.331 0.000 2.313 33 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 33 L C 0.031 176.581 176.870 -0.533 0.000 1.092 33 L CA -0.324 54.238 54.840 -0.463 0.000 0.831 33 L CB 0.492 41.966 42.059 -0.975 0.000 1.159 33 L HN 0.616 nan 8.230 nan 0.000 0.442 34 I N 0.314 120.842 120.570 -0.071 0.000 2.530 34 I HA 0.502 4.671 4.170 -0.001 0.000 0.297 34 I C -0.303 176.048 176.117 0.390 0.000 1.011 34 I CA -0.956 60.407 61.300 0.106 0.000 1.107 34 I CB 1.834 39.861 38.000 0.045 0.000 1.285 34 I HN 0.540 nan 8.210 nan 0.000 0.436 35 N N 3.420 122.373 118.700 0.422 0.000 2.431 35 N HA 0.151 4.890 4.740 -0.001 0.000 0.289 35 N C 0.297 175.907 175.510 0.166 0.000 1.277 35 N CA -0.445 52.788 53.050 0.305 0.000 0.972 35 N CB 0.220 38.798 38.487 0.152 0.000 1.143 35 N HN 0.684 nan 8.380 nan 0.000 0.578 36 E N -1.222 119.042 120.200 0.106 0.000 2.338 36 E HA -0.165 4.184 4.350 -0.001 0.000 0.197 36 E C 0.515 177.144 176.600 0.048 0.000 1.007 36 E CA 0.644 57.083 56.400 0.065 0.000 0.849 36 E CB -0.074 29.651 29.700 0.042 0.000 0.774 36 E HN 0.714 nan 8.360 nan 0.000 0.506 37 E N 1.115 121.346 120.200 0.051 0.000 2.494 37 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 37 E C 0.204 176.828 176.600 0.041 0.000 1.074 37 E CA -0.067 56.356 56.400 0.039 0.000 0.867 37 E CB -0.153 29.568 29.700 0.036 0.000 0.924 37 E HN 0.179 nan 8.360 nan 0.000 0.502 38 N N 0.648 119.380 118.700 0.054 0.000 2.782 38 N HA -0.168 4.572 4.740 -0.001 0.000 0.251 38 N C -1.103 174.424 175.510 0.027 0.000 1.101 38 N CA 0.308 53.381 53.050 0.039 0.000 0.764 38 N CB -0.263 38.233 38.487 0.016 0.000 1.122 38 N HN 0.257 nan 8.380 nan 0.000 0.561 39 E N 0.045 120.281 120.200 0.059 0.000 2.204 39 E HA 0.342 4.692 4.350 -0.001 0.000 0.276 39 E C 0.422 177.067 176.600 0.075 0.000 0.974 39 E CA -0.362 56.065 56.400 0.045 0.000 0.815 39 E CB 1.455 31.192 29.700 0.062 0.000 1.119 39 E HN 0.335 nan 8.360 nan 0.000 0.393 40 G N 1.841 110.624 108.800 -0.028 0.000 2.378 40 G HA2 0.213 4.172 3.960 -0.001 0.000 0.255 40 G HA3 0.213 4.172 3.960 -0.001 0.000 0.255 40 G C 0.170 175.090 174.900 0.034 0.000 1.270 40 G CA -0.156 44.887 45.100 -0.094 0.000 0.876 40 G HN 0.536 nan 8.290 nan 0.000 0.521 41 F N -0.476 119.454 119.950 -0.034 0.000 2.752 41 F HA 0.561 5.088 4.527 -0.001 0.000 0.310 41 F C 0.478 176.263 175.800 -0.026 0.000 1.097 41 F CA -1.249 56.738 58.000 -0.022 0.000 1.238 41 F CB 0.168 39.148 39.000 -0.033 0.000 1.061 41 F HN 0.449 nan 8.300 nan 0.000 0.591 42 C N 0.513 119.507 119.300 -0.510 0.000 3.288 42 C HA 0.794 5.254 4.460 -0.001 0.000 0.318 42 C C 0.689 175.518 174.990 -0.268 0.000 1.356 42 C CA -0.601 58.229 59.018 -0.313 0.000 1.359 42 C CB 1.190 28.717 27.740 -0.354 0.000 1.688 42 C HN 0.653 nan 8.230 nan 0.000 0.467 43 G N -0.193 108.539 108.800 -0.114 0.000 2.531 43 G HA2 0.791 4.751 3.960 -0.001 0.000 0.313 43 G HA3 0.791 4.751 3.960 -0.001 0.000 0.313 43 G C -0.370 174.504 174.900 -0.043 0.000 1.238 43 G CA 0.141 45.222 45.100 -0.032 0.000 0.994 43 G HN 1.349 nan 8.290 nan 0.000 0.493 44 G N -2.042 106.774 108.800 0.027 0.000 2.660 44 G HA2 0.547 4.506 3.960 -0.001 0.000 0.290 44 G HA3 0.547 4.506 3.960 -0.001 0.000 0.290 44 G C -1.278 173.689 174.900 0.112 0.000 1.432 44 G CA -0.399 44.733 45.100 0.052 0.000 0.807 44 G HN 0.648 nan 8.290 nan 0.000 0.485 45 T N 1.114 115.748 114.554 0.134 0.000 2.807 45 T HA 0.464 4.814 4.350 -0.001 0.000 0.279 45 T C 0.342 175.143 174.700 0.169 0.000 0.993 45 T CA -0.217 61.988 62.100 0.175 0.000 0.970 45 T CB 1.252 70.218 68.868 0.162 0.000 0.950 45 T HN 0.402 nan 8.240 nan 0.000 0.441 46 I N 4.003 124.686 120.570 0.189 0.000 2.517 46 I HA 0.080 4.250 4.170 -0.001 0.000 0.285 46 I C 1.069 177.283 176.117 0.162 0.000 1.106 46 I CA 0.064 61.466 61.300 0.170 0.000 1.402 46 I CB 0.574 38.670 38.000 0.160 0.000 1.399 46 I HN 0.595 nan 8.210 nan 0.000 0.535 47 L N 5.108 126.440 121.223 0.182 0.000 2.425 47 L HA 0.139 4.478 4.340 -0.001 0.000 0.215 47 L C 0.828 177.817 176.870 0.199 0.000 1.065 47 L CA 0.356 55.300 54.840 0.172 0.000 0.842 47 L CB -0.003 42.171 42.059 0.191 0.000 1.033 47 L HN 0.820 nan 8.230 nan 0.000 0.474 48 S N -2.101 113.764 115.700 0.276 0.000 2.694 48 S HA 0.068 4.538 4.470 -0.001 0.000 0.273 48 S C 0.369 175.176 174.600 0.345 0.000 1.180 48 S CA -0.342 58.069 58.200 0.351 0.000 0.864 48 S CB 1.043 64.459 63.200 0.359 0.000 1.198 48 S HN 0.240 nan 8.310 nan 0.000 0.499 49 E N 0.143 120.472 120.200 0.215 0.000 2.204 49 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 49 E C 0.639 176.974 176.600 -0.442 0.000 0.989 49 E CA 1.162 57.420 56.400 -0.238 0.000 0.824 49 E CB -0.457 28.907 29.700 -0.559 0.000 0.756 49 E HN 0.563 nan 8.360 nan 0.000 0.477 50 F N -0.515 119.403 119.950 -0.053 0.000 2.731 50 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 50 F C -0.011 175.500 175.800 -0.482 0.000 1.106 50 F CA -0.135 57.681 58.000 -0.307 0.000 1.329 50 F CB 0.520 39.235 39.000 -0.474 0.000 1.100 50 F HN -0.129 nan 8.300 nan 0.000 0.592 51 Y N 0.730 121.138 120.300 0.180 0.000 2.350 51 Y HA 0.509 5.059 4.550 -0.001 0.000 0.338 51 Y C -0.187 175.784 175.900 0.117 0.000 0.961 51 Y CA -1.575 56.612 58.100 0.145 0.000 1.100 51 Y CB 1.222 39.766 38.460 0.139 0.000 1.179 51 Y HN -0.324 nan 8.280 nan 0.000 0.454 52 I N 4.632 125.353 120.570 0.251 0.000 2.412 52 I HA 0.294 4.463 4.170 -0.001 0.000 0.296 52 I C -0.669 175.572 176.117 0.207 0.000 0.987 52 I CA -1.015 60.400 61.300 0.191 0.000 1.180 52 I CB 1.566 39.651 38.000 0.141 0.000 1.340 52 I HN 0.445 nan 8.210 nan 0.000 0.455 53 L N 5.684 127.013 121.223 0.177 0.000 2.295 53 L HA 0.671 5.011 4.340 -0.001 0.000 0.285 53 L C 0.028 176.965 176.870 0.110 0.000 1.035 53 L CA 0.651 55.589 54.840 0.164 0.000 0.806 53 L CB 1.501 43.660 42.059 0.167 0.000 1.214 53 L HN 0.816 nan 8.230 nan 0.000 0.426 54 T N 3.009 117.608 114.554 0.075 0.000 2.647 54 T HA 0.830 5.179 4.350 -0.001 0.000 0.295 54 T C -1.340 173.325 174.700 -0.058 0.000 1.126 54 T CA -0.052 62.048 62.100 -0.001 0.000 1.040 54 T CB 1.122 69.964 68.868 -0.043 0.000 1.472 54 T HN 0.831 nan 8.240 nan 0.000 0.500 55 A N 0.446 123.179 122.820 -0.145 0.000 2.306 55 A HA 0.758 5.078 4.320 -0.001 0.000 0.314 55 A C 1.454 178.838 177.584 -0.334 0.000 1.164 55 A CA 0.196 52.101 52.037 -0.220 0.000 0.822 55 A CB 0.501 19.375 19.000 -0.209 0.000 1.130 55 A HN 1.210 nan 8.150 nan 0.000 0.496 56 A N 1.081 123.642 122.820 -0.432 0.000 1.940 56 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 56 A C 1.835 179.034 177.584 -0.642 0.000 1.176 56 A CA 1.951 53.644 52.037 -0.574 0.000 0.631 56 A CB -1.091 17.415 19.000 -0.824 0.000 0.814 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 H N -1.391 117.188 119.070 -0.818 0.000 2.521 57 H HA -0.096 4.460 4.556 -0.001 0.000 0.286 57 H C 1.765 177.124 175.328 0.051 0.000 1.034 57 H CA 1.452 57.310 56.048 -0.317 0.000 1.278 57 H CB -0.753 28.811 29.762 -0.330 0.000 1.386 57 H HN 0.440 nan 8.280 nan 0.000 0.567 58 C N 1.211 120.192 119.300 -0.530 0.000 2.432 58 C HA 0.024 4.483 4.460 -0.001 0.000 0.282 58 C C 2.906 177.819 174.990 -0.128 0.000 1.388 58 C CA 0.166 59.013 59.018 -0.285 0.000 1.777 58 C CB -1.028 26.514 27.740 -0.331 0.000 1.882 58 C HN 0.510 nan 8.230 nan 0.000 0.520 59 L N -1.000 120.100 121.223 -0.205 0.000 2.465 59 L HA -0.074 4.265 4.340 -0.001 0.000 0.224 59 L C 0.473 177.146 176.870 -0.329 0.000 1.145 59 L CA 0.930 55.612 54.840 -0.263 0.000 0.834 59 L CB -0.465 41.405 42.059 -0.315 0.000 0.944 59 L HN 0.418 nan 8.230 nan 0.000 0.451 60 Y N 0.668 120.958 120.300 -0.016 0.000 2.832 60 Y HA 0.461 5.011 4.550 -0.001 0.000 0.372 60 Y C 1.204 177.066 175.900 -0.062 0.000 1.238 60 Y CA -1.017 57.089 58.100 0.009 0.000 1.713 60 Y CB -0.767 37.736 38.460 0.073 0.000 1.809 60 Y HN 0.021 nan 8.280 nan 0.000 0.472 61 A N 1.067 123.618 122.820 -0.449 0.000 2.664 61 A HA -0.167 4.153 4.320 -0.001 0.000 0.228 61 A C 1.753 179.302 177.584 -0.059 0.000 1.091 61 A CA 0.727 52.550 52.037 -0.357 0.000 0.793 61 A CB 0.370 18.986 19.000 -0.639 0.000 1.003 61 A HN 0.778 nan 8.150 nan 0.000 0.510 62 K N 0.153 120.550 120.400 -0.005 0.000 2.078 62 K HA 0.029 4.349 4.320 -0.001 0.000 0.203 62 K C 0.927 177.576 176.600 0.081 0.000 1.043 62 K CA 1.037 57.347 56.287 0.039 0.000 0.960 62 K CB 0.089 32.599 32.500 0.016 0.000 0.761 62 K HN 0.691 nan 8.250 nan 0.000 0.448 63 R N 0.557 121.109 120.500 0.087 0.000 2.502 63 R HA 0.257 4.596 4.340 -0.001 0.000 0.300 63 R C -1.540 174.860 176.300 0.165 0.000 0.984 63 R CA -0.674 55.460 56.100 0.056 0.000 0.882 63 R CB 0.873 31.173 30.300 -0.001 0.000 1.180 63 R HN 0.075 nan 8.270 nan 0.000 0.444 64 F N 1.001 121.002 119.950 0.084 0.000 2.620 64 F HA 0.681 5.207 4.527 -0.000 0.000 0.320 64 F C -1.156 174.706 175.800 0.104 0.000 1.069 64 F CA -1.064 57.032 58.000 0.160 0.000 0.953 64 F CB 1.501 40.715 39.000 0.357 0.000 1.322 64 F HN 0.266 nan 8.300 nan 0.000 0.479 65 K N 0.651 121.211 120.400 0.267 0.000 2.349 65 K HA 0.808 5.127 4.320 -0.001 0.000 0.243 65 K C -1.775 174.958 176.600 0.223 0.000 1.058 65 K CA -1.337 55.032 56.287 0.137 0.000 0.871 65 K CB 2.644 35.187 32.500 0.072 0.000 1.337 65 K HN 0.485 nan 8.250 nan 0.000 0.469 66 V N 1.548 121.554 119.914 0.153 0.000 2.444 66 V HA 0.386 4.505 4.120 -0.001 0.000 0.294 66 V C -0.481 175.676 176.094 0.106 0.000 1.022 66 V CA -0.805 61.572 62.300 0.127 0.000 0.850 66 V CB 1.343 33.241 31.823 0.125 0.000 0.992 66 V HN 0.573 nan 8.190 nan 0.000 0.426 67 R N 3.600 124.131 120.500 0.052 0.000 2.346 67 R HA 0.785 5.125 4.340 -0.001 0.000 0.311 67 R C -0.852 175.475 176.300 0.046 0.000 0.983 67 R CA -0.348 55.777 56.100 0.043 0.000 0.880 67 R CB 1.798 32.084 30.300 -0.023 0.000 1.100 67 R HN 0.692 nan 8.270 nan 0.000 0.453 68 V N 0.685 120.645 119.914 0.076 0.000 2.960 68 V HA 0.795 4.915 4.120 -0.001 0.000 0.315 68 V C 0.627 176.755 176.094 0.058 0.000 1.087 68 V CA 0.082 62.422 62.300 0.066 0.000 0.982 68 V CB 1.556 33.417 31.823 0.062 0.000 1.039 68 V HN 0.946 nan 8.190 nan 0.000 0.437 69 G N 1.131 109.957 108.800 0.043 0.000 2.159 69 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.256 69 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.256 69 G C -0.109 174.812 174.900 0.034 0.000 0.977 69 G CA 0.481 45.597 45.100 0.027 0.000 0.652 69 G HN 1.147 nan 8.290 nan 0.000 0.531 70 D N -0.630 119.810 120.400 0.067 0.000 2.210 70 D HA 0.634 5.274 4.640 -0.001 0.000 0.249 70 D C 1.422 177.858 176.300 0.226 0.000 1.078 70 D CA -0.669 53.388 54.000 0.095 0.000 0.875 70 D CB 0.667 41.476 40.800 0.016 0.000 1.175 70 D HN 0.230 nan 8.370 nan 0.000 0.440 71 R N 1.836 122.445 120.500 0.181 0.000 2.412 71 R HA 0.137 4.477 4.340 -0.001 0.000 0.212 71 R C -0.083 176.364 176.300 0.244 0.000 0.878 71 R CA -0.189 56.017 56.100 0.177 0.000 1.022 71 R CB 0.466 30.784 30.300 0.030 0.000 1.265 71 R HN 0.261 nan 8.270 nan 0.000 0.620 72 N N 0.602 119.412 118.700 0.184 0.000 2.549 72 N HA 0.005 4.745 4.740 -0.001 0.000 0.281 72 N C 0.208 175.765 175.510 0.079 0.000 1.084 72 N CA -0.092 53.043 53.050 0.142 0.000 0.862 72 N CB 1.700 40.229 38.487 0.070 0.000 1.333 72 N HN -0.014 nan 8.380 nan 0.000 0.523 73 T N -0.285 114.305 114.554 0.059 0.000 3.072 73 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 73 T C 0.875 175.565 174.700 -0.016 0.000 1.127 73 T CA 0.859 62.932 62.100 -0.044 0.000 1.107 73 T CB -0.035 68.753 68.868 -0.134 0.000 0.910 73 T HN 0.516 nan 8.240 nan 0.000 0.513 74 E N 0.814 121.022 120.200 0.014 0.000 2.285 74 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 74 E C 0.624 177.228 176.600 0.007 0.000 0.997 74 E CA 0.516 56.923 56.400 0.011 0.000 0.845 74 E CB 0.163 29.876 29.700 0.020 0.000 0.782 74 E HN 0.682 nan 8.360 nan 0.000 0.491 75 Q N 0.386 120.191 119.800 0.008 0.000 2.394 75 Q HA 0.269 4.608 4.340 -0.001 0.000 0.273 75 Q C -0.990 175.011 176.000 0.001 0.000 1.089 75 Q CA -0.412 55.395 55.803 0.005 0.000 0.812 75 Q CB 2.163 30.906 28.738 0.009 0.000 1.353 75 Q HN 0.024 nan 8.270 nan 0.000 0.438 76 E N 1.861 122.060 120.200 -0.002 0.000 1.996 76 E HA 0.022 4.372 4.350 -0.001 0.000 0.280 76 E C -0.268 176.331 176.600 -0.001 0.000 1.092 76 E CA 0.032 56.430 56.400 -0.004 0.000 0.862 76 E CB 0.673 30.369 29.700 -0.007 0.000 1.066 76 E HN 0.530 nan 8.360 nan 0.000 0.396 77 E N 1.378 121.579 120.200 0.002 0.000 2.285 77 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 77 E C 1.351 177.951 176.600 -0.001 0.000 0.997 77 E CA 0.733 57.134 56.400 0.002 0.000 0.845 77 E CB 0.274 29.977 29.700 0.005 0.000 0.782 77 E HN 0.817 nan 8.360 nan 0.000 0.491 78 G N -0.355 108.445 108.800 -0.001 0.000 2.352 78 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.204 78 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.204 78 G C 1.062 175.962 174.900 0.000 0.000 1.004 78 G CA -0.161 44.938 45.100 -0.002 0.000 0.648 78 G HN 0.428 nan 8.290 nan 0.000 0.491 79 G N 0.434 109.236 108.800 0.003 0.000 3.042 79 G HA2 0.463 4.423 3.960 -0.001 0.000 0.212 79 G HA3 0.463 4.423 3.960 -0.001 0.000 0.212 79 G C 0.360 175.270 174.900 0.017 0.000 1.166 79 G CA 0.618 45.723 45.100 0.009 0.000 0.767 79 G HN 0.507 nan 8.290 nan 0.000 0.546 80 E N 0.311 120.518 120.200 0.012 0.000 2.354 80 E HA 0.573 4.923 4.350 -0.001 0.000 0.269 80 E C 0.070 176.683 176.600 0.021 0.000 1.036 80 E CA 0.200 56.611 56.400 0.018 0.000 0.876 80 E CB 1.485 31.188 29.700 0.004 0.000 1.009 80 E HN 0.203 nan 8.360 nan 0.000 0.416 81 A N 2.139 124.988 122.820 0.048 0.000 2.455 81 A HA 0.543 4.862 4.320 -0.001 0.000 0.300 81 A C -1.088 176.547 177.584 0.084 0.000 1.040 81 A CA -0.760 51.303 52.037 0.043 0.000 0.697 81 A CB 1.210 20.260 19.000 0.084 0.000 1.265 81 A HN 0.363 nan 8.150 nan 0.000 0.407 82 V N 3.338 123.248 119.914 -0.006 0.000 2.539 82 V HA 0.443 4.563 4.120 -0.001 0.000 0.292 82 V C -0.229 175.811 176.094 -0.090 0.000 1.045 82 V CA -0.340 61.969 62.300 0.015 0.000 0.945 82 V CB 1.294 33.109 31.823 -0.014 0.000 0.993 82 V HN 0.878 nan 8.190 nan 0.000 0.464 83 H N 2.674 121.739 119.070 -0.008 0.000 2.689 83 H HA 0.377 4.933 4.556 -0.001 0.000 0.346 83 H C -0.588 174.731 175.328 -0.015 0.000 1.037 83 H CA -0.622 55.417 56.048 -0.015 0.000 1.234 83 H CB 2.049 31.801 29.762 -0.016 0.000 1.572 83 H HN 0.701 nan 8.280 nan 0.000 0.524 84 E N 1.934 122.162 120.200 0.047 0.000 2.383 84 E HA 0.138 4.488 4.350 -0.001 0.000 0.264 84 E C -0.203 176.398 176.600 0.001 0.000 1.050 84 E CA -0.436 55.964 56.400 -0.001 0.000 0.896 84 E CB 1.608 31.291 29.700 -0.029 0.000 0.982 84 E HN 0.171 nan 8.360 nan 0.000 0.424 85 V N 2.973 122.840 119.914 -0.079 0.000 2.432 85 V HA -0.014 4.106 4.120 -0.001 0.000 0.271 85 V C 1.264 177.305 176.094 -0.089 0.000 1.046 85 V CA 0.190 62.432 62.300 -0.096 0.000 0.945 85 V CB 1.065 32.745 31.823 -0.239 0.000 0.992 85 V HN 0.801 nan 8.190 nan 0.000 0.471 86 E N 4.146 124.317 120.200 -0.049 0.000 2.057 86 E HA 0.042 4.391 4.350 -0.001 0.000 0.190 86 E C -0.075 176.496 176.600 -0.047 0.000 0.969 86 E CA 0.764 57.135 56.400 -0.047 0.000 0.812 86 E CB 0.675 30.351 29.700 -0.040 0.000 0.777 86 E HN 0.515 nan 8.360 nan 0.000 0.455 87 V N 2.137 122.032 119.914 -0.031 0.000 2.483 87 V HA 0.273 4.393 4.120 -0.001 0.000 0.297 87 V C -0.463 175.647 176.094 0.028 0.000 1.027 87 V CA -0.842 61.454 62.300 -0.007 0.000 0.855 87 V CB 1.766 33.592 31.823 0.006 0.000 0.995 87 V HN -0.009 nan 8.190 nan 0.000 0.424 88 V N 6.272 126.205 119.914 0.031 0.000 2.465 88 V HA 0.474 4.593 4.120 -0.001 0.000 0.279 88 V C -0.061 176.086 176.094 0.088 0.000 1.045 88 V CA -0.205 62.143 62.300 0.081 0.000 0.938 88 V CB 1.474 33.346 31.823 0.082 0.000 0.986 88 V HN 0.703 nan 8.190 nan 0.000 0.467 89 I N 5.279 125.926 120.570 0.127 0.000 2.464 89 I HA 0.420 4.590 4.170 -0.001 0.000 0.277 89 I C -0.121 176.149 176.117 0.255 0.000 1.040 89 I CA -0.385 60.995 61.300 0.133 0.000 1.153 89 I CB 1.108 39.140 38.000 0.053 0.000 1.274 89 I HN 0.533 nan 8.210 nan 0.000 0.469 90 K N 5.242 125.781 120.400 0.232 0.000 2.185 90 K HA 0.279 4.598 4.320 -0.001 0.000 0.269 90 K C -0.088 176.714 176.600 0.337 0.000 0.987 90 K CA -0.631 55.804 56.287 0.248 0.000 0.865 90 K CB 1.017 33.598 32.500 0.135 0.000 1.090 90 K HN 0.474 nan 8.250 nan 0.000 0.450 91 H N 3.797 123.006 119.070 0.231 0.000 3.046 91 H HA -0.039 4.517 4.556 -0.000 0.000 0.303 91 H C 0.341 175.754 175.328 0.141 0.000 1.002 91 H CA 0.686 56.817 56.048 0.139 0.000 1.460 91 H CB 0.723 30.293 29.762 -0.319 0.000 1.493 91 H HN 0.721 nan 8.280 nan 0.000 0.559 92 N N 4.232 122.988 118.700 0.093 0.000 2.550 92 N HA -0.095 4.644 4.740 -0.001 0.000 0.186 92 N C 0.967 176.539 175.510 0.103 0.000 1.110 92 N CA 0.501 53.617 53.050 0.110 0.000 0.912 92 N CB 0.095 38.603 38.487 0.036 0.000 0.968 92 N HN 0.429 nan 8.380 nan 0.000 0.448 93 R N -0.616 119.986 120.500 0.170 0.000 2.334 93 R HA 0.150 4.490 4.340 -0.001 0.000 0.216 93 R C -0.267 176.052 176.300 0.032 0.000 0.905 93 R CA -0.359 55.643 56.100 -0.165 0.000 1.064 93 R CB -0.462 29.176 30.300 -1.103 0.000 1.046 93 R HN 0.293 nan 8.270 nan 0.000 0.508 94 F N 1.810 121.823 119.950 0.104 0.000 2.529 94 F HA 0.088 4.615 4.527 -0.001 0.000 0.365 94 F C -0.278 175.558 175.800 0.059 0.000 1.102 94 F CA 0.526 58.594 58.000 0.113 0.000 1.271 94 F CB 0.777 39.834 39.000 0.096 0.000 1.120 94 F HN -0.239 nan 8.300 nan 0.000 0.579 95 T N 6.172 120.064 114.554 -1.104 0.000 2.952 95 T HA 0.232 4.582 4.350 -0.001 0.000 0.305 95 T C 0.478 174.476 174.700 -1.171 0.000 1.064 95 T CA -0.840 60.680 62.100 -0.966 0.000 1.008 95 T CB 2.009 70.653 68.868 -0.374 0.000 1.078 95 T HN 0.504 nan 8.240 nan 0.000 0.459 96 K N 0.988 120.867 120.400 -0.868 0.000 2.211 96 K HA -0.075 4.244 4.320 -0.001 0.000 0.203 96 K C 1.971 178.485 176.600 -0.144 0.000 1.050 96 K CA 0.685 56.731 56.287 -0.401 0.000 0.945 96 K CB 0.094 32.441 32.500 -0.255 0.000 0.732 96 K HN 0.536 nan 8.250 nan 0.000 0.451 97 E N 0.300 120.373 120.200 -0.212 0.000 2.085 97 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 97 E C 1.897 178.415 176.600 -0.138 0.000 0.994 97 E CA 1.895 58.208 56.400 -0.145 0.000 0.801 97 E CB -0.198 29.430 29.700 -0.120 0.000 0.743 97 E HN 0.229 nan 8.360 nan 0.000 0.453 98 T N -2.685 111.791 114.554 -0.131 0.000 2.978 98 T HA 0.003 4.353 4.350 -0.001 0.000 0.248 98 T C -0.244 174.436 174.700 -0.033 0.000 1.018 98 T CA 0.410 62.458 62.100 -0.087 0.000 1.026 98 T CB -0.223 68.631 68.868 -0.024 0.000 1.032 98 T HN 0.276 nan 8.240 nan 0.000 0.485 99 Y N 1.653 121.783 120.300 -0.284 0.000 4.538 99 Y HA -0.149 4.400 4.550 -0.000 0.000 0.225 99 Y C 0.253 176.229 175.900 0.127 0.000 1.074 99 Y CA 0.410 58.465 58.100 -0.074 0.000 1.942 99 Y CB -2.071 36.187 38.460 -0.337 0.000 1.618 99 Y HN 0.360 nan 8.280 nan 0.000 0.642 100 D N -0.627 119.869 120.400 0.160 0.000 2.344 100 D HA 0.317 4.957 4.640 -0.001 0.000 0.244 100 D C 0.492 176.959 176.300 0.279 0.000 1.134 100 D CA 0.128 54.201 54.000 0.122 0.000 0.930 100 D CB 0.145 40.983 40.800 0.062 0.000 1.175 100 D HN 0.029 nan 8.370 nan 0.000 0.437 101 F N -0.146 119.853 119.950 0.082 0.000 3.074 101 F HA -0.233 4.294 4.527 -0.000 0.000 0.287 101 F C 0.435 176.121 175.800 -0.190 0.000 0.932 101 F CA 0.300 58.193 58.000 -0.179 0.000 0.995 101 F CB -1.502 37.296 39.000 -0.337 0.000 0.966 101 F HN 0.295 nan 8.300 nan 0.000 0.721 102 D N 2.174 122.577 120.400 0.004 0.000 2.551 102 D HA 0.465 5.105 4.640 -0.001 0.000 0.223 102 D C -0.027 176.105 176.300 -0.280 0.000 1.144 102 D CA 0.385 54.334 54.000 -0.085 0.000 1.025 102 D CB 0.012 40.868 40.800 0.093 0.000 1.085 102 D HN 0.462 nan 8.370 nan 0.000 0.506 103 I N 0.901 121.241 120.570 -0.384 0.000 2.743 103 I HA 0.629 4.799 4.170 -0.001 0.000 0.292 103 I C -1.952 174.039 176.117 -0.209 0.000 1.343 103 I CA -0.540 60.525 61.300 -0.392 0.000 1.038 103 I CB 1.659 39.181 38.000 -0.796 0.000 1.311 103 I HN 0.241 nan 8.210 nan 0.000 0.426 104 A N 6.064 128.882 122.820 -0.004 0.000 2.549 104 A HA 0.825 5.145 4.320 -0.001 0.000 0.297 104 A C -1.955 175.807 177.584 0.298 0.000 1.061 104 A CA -0.517 51.648 52.037 0.213 0.000 0.690 104 A CB 2.024 21.076 19.000 0.085 0.000 1.287 104 A HN 0.422 nan 8.150 nan 0.000 0.402 105 V N 1.911 122.044 119.914 0.365 0.000 2.555 105 V HA 0.530 4.649 4.120 -0.001 0.000 0.302 105 V C -0.609 175.632 176.094 0.245 0.000 1.038 105 V CA -0.385 62.081 62.300 0.277 0.000 0.887 105 V CB 1.531 33.474 31.823 0.199 0.000 0.991 105 V HN 0.719 nan 8.190 nan 0.000 0.434 106 L N 4.812 126.186 121.223 0.253 0.000 2.305 106 L HA 0.630 4.969 4.340 -0.001 0.000 0.284 106 L C 0.054 177.019 176.870 0.159 0.000 1.013 106 L CA -0.492 54.467 54.840 0.198 0.000 0.819 106 L CB 1.549 43.723 42.059 0.192 0.000 1.227 106 L HN 0.565 nan 8.230 nan 0.000 0.417 107 R N 3.597 124.134 120.500 0.062 0.000 2.297 107 R HA 0.589 4.929 4.340 -0.001 0.000 0.308 107 R C -0.968 175.279 176.300 -0.090 0.000 1.029 107 R CA -0.498 55.485 56.100 -0.195 0.000 0.929 107 R CB 0.794 30.985 30.300 -0.182 0.000 1.046 107 R HN 0.600 nan 8.270 nan 0.000 0.461 108 L N 4.418 125.606 121.223 -0.059 0.000 2.379 108 L HA 0.253 4.592 4.340 -0.001 0.000 0.269 108 L C 1.536 178.485 176.870 0.131 0.000 1.084 108 L CA -0.376 54.496 54.840 0.052 0.000 0.802 108 L CB 1.403 43.488 42.059 0.043 0.000 1.175 108 L HN 0.738 nan 8.230 nan 0.000 0.448 109 K N 0.438 120.899 120.400 0.102 0.000 2.097 109 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 109 K C 0.489 177.204 176.600 0.191 0.000 1.050 109 K CA 1.213 57.558 56.287 0.097 0.000 0.938 109 K CB 0.207 32.729 32.500 0.038 0.000 0.718 109 K HN 0.821 nan 8.250 nan 0.000 0.442 110 T N 0.141 114.817 114.554 0.204 0.000 2.885 110 T HA 0.432 4.782 4.350 -0.001 0.000 0.285 110 T C -2.840 171.902 174.700 0.069 0.000 1.019 110 T CA -2.406 59.795 62.100 0.170 0.000 1.010 110 T CB 1.932 70.829 68.868 0.048 0.000 1.022 110 T HN -0.090 nan 8.240 nan 0.000 0.466 111 P HA 0.292 nan 4.420 nan 0.000 0.271 111 P C -0.216 176.906 177.300 -0.297 0.000 1.216 111 P CA -0.474 62.208 63.100 -0.696 0.000 0.771 111 P CB 0.491 31.725 31.700 -0.777 0.000 0.864 112 I N 2.726 123.000 120.570 -0.492 0.000 2.533 112 I HA 0.031 4.200 4.170 -0.001 0.000 0.284 112 I C 1.282 177.144 176.117 -0.425 0.000 1.109 112 I CA 0.263 61.330 61.300 -0.388 0.000 1.412 112 I CB 0.219 38.027 38.000 -0.320 0.000 1.396 112 I HN 0.359 nan 8.210 nan 0.000 0.543 113 T N 4.118 118.559 114.554 -0.189 0.000 2.728 113 T HA 0.411 4.761 4.350 -0.001 0.000 0.296 113 T C -0.244 174.431 174.700 -0.042 0.000 0.940 113 T CA -0.667 61.303 62.100 -0.216 0.000 1.013 113 T CB 0.211 69.028 68.868 -0.085 0.000 0.912 113 T HN 0.095 nan 8.240 nan 0.000 0.484 114 F N 4.173 124.109 119.950 -0.023 0.000 2.429 114 F HA 0.640 5.166 4.527 -0.000 0.000 0.348 114 F C 1.307 177.101 175.800 -0.011 0.000 1.109 114 F CA -0.773 57.219 58.000 -0.014 0.000 1.232 114 F CB 0.499 39.496 39.000 -0.005 0.000 1.157 114 F HN 0.835 nan 8.300 nan 0.000 0.564 115 R N 1.855 122.465 120.500 0.183 0.000 3.091 115 R HA 0.300 4.640 4.340 -0.001 0.000 0.266 115 R C -1.342 174.977 176.300 0.032 0.000 0.981 115 R CA -0.996 55.155 56.100 0.084 0.000 0.845 115 R CB 0.348 30.684 30.300 0.059 0.000 1.498 115 R HN 0.465 nan 8.270 nan 0.000 0.437 116 M N 2.889 122.493 119.600 0.007 0.000 2.338 116 M HA 0.130 4.609 4.480 -0.001 0.000 0.360 116 M C -0.003 176.272 176.300 -0.041 0.000 1.547 116 M CA 1.202 56.487 55.300 -0.025 0.000 1.001 116 M CB -0.699 31.888 32.600 -0.021 0.000 2.008 116 M HN 0.668 nan 8.290 nan 0.000 0.464 117 N N 1.778 120.423 118.700 -0.091 0.000 2.909 117 N HA -0.148 4.591 4.740 -0.001 0.000 0.242 117 N C -1.252 174.197 175.510 -0.102 0.000 0.975 117 N CA 1.027 54.002 53.050 -0.125 0.000 0.921 117 N CB -1.332 37.106 38.487 -0.082 0.000 1.112 117 N HN 0.476 nan 8.380 nan 0.000 0.581 118 V N 0.048 119.930 119.914 -0.053 0.000 2.462 118 V HA 0.865 4.984 4.120 -0.001 0.000 0.288 118 V C -0.066 176.023 176.094 -0.009 0.000 1.020 118 V CA -0.234 62.072 62.300 0.010 0.000 0.857 118 V CB 1.695 33.582 31.823 0.107 0.000 1.013 118 V HN 0.392 nan 8.190 nan 0.000 0.431 119 A N 6.542 129.286 122.820 -0.128 0.000 2.590 119 A HA 0.908 5.227 4.320 -0.001 0.000 0.296 119 A C -3.335 174.131 177.584 -0.198 0.000 1.050 119 A CA -1.109 50.694 52.037 -0.389 0.000 0.697 119 A CB 2.117 20.980 19.000 -0.228 0.000 1.277 119 A HN 0.472 nan 8.150 nan 0.000 0.411 120 P HA 0.480 nan 4.420 nan 0.000 0.278 120 P C -0.028 177.297 177.300 0.042 0.000 1.238 120 P CA 0.163 63.208 63.100 -0.092 0.000 0.794 120 P CB 1.348 32.947 31.700 -0.168 0.000 0.955 121 A N 2.536 125.352 122.820 -0.006 0.000 2.322 121 A HA 0.334 4.653 4.320 -0.001 0.000 0.269 121 A C 0.226 177.687 177.584 -0.204 0.000 1.094 121 A CA -0.394 51.430 52.037 -0.355 0.000 0.807 121 A CB -0.139 18.530 19.000 -0.553 0.000 1.047 121 A HN 0.641 nan 8.150 nan 0.000 0.487 122 C N 1.755 120.882 119.300 -0.288 0.000 2.593 122 C HA 0.417 4.877 4.460 -0.001 0.000 0.409 122 C C 0.967 176.018 174.990 0.102 0.000 1.304 122 C CA -0.356 58.585 59.018 -0.128 0.000 2.007 122 C CB -1.235 26.277 27.740 -0.380 0.000 2.614 122 C HN 0.728 nan 8.230 nan 0.000 0.585 123 L N 1.817 123.133 121.223 0.155 0.000 2.488 123 L HA 0.372 4.712 4.340 -0.001 0.000 0.249 123 L C 0.627 177.669 176.870 0.285 0.000 1.151 123 L CA -0.212 54.752 54.840 0.206 0.000 0.806 123 L CB 0.363 42.509 42.059 0.145 0.000 1.261 123 L HN 0.662 nan 8.230 nan 0.000 0.484 124 E N -0.403 119.852 120.200 0.091 0.000 2.222 124 E HA 0.226 4.576 4.350 -0.001 0.000 0.272 124 E C 0.220 176.871 176.600 0.086 0.000 0.982 124 E CA -0.623 55.820 56.400 0.073 0.000 0.842 124 E CB 2.164 31.881 29.700 0.028 0.000 1.144 124 E HN 0.361 nan 8.360 nan 0.000 0.397 125 R N 1.726 122.258 120.500 0.052 0.000 2.075 125 R HA -0.177 4.162 4.340 -0.001 0.000 0.230 125 R C 0.947 177.242 176.300 -0.009 0.000 1.140 125 R CA 2.051 58.164 56.100 0.021 0.000 0.928 125 R CB -0.122 30.188 30.300 0.016 0.000 0.834 125 R HN 0.540 nan 8.270 nan 0.000 0.429 126 D N -0.362 120.040 120.400 0.003 0.000 2.106 126 D HA -0.216 4.424 4.640 -0.001 0.000 0.191 126 D C 1.392 177.674 176.300 -0.029 0.000 0.997 126 D CA 1.387 55.375 54.000 -0.019 0.000 0.834 126 D CB -0.583 40.218 40.800 0.001 0.000 0.956 126 D HN 0.377 nan 8.370 nan 0.000 0.448 127 W N 1.814 123.012 121.300 -0.170 0.000 2.317 127 W HA -0.223 4.437 4.660 -0.001 0.000 0.318 127 W C 2.438 178.784 176.519 -0.288 0.000 1.227 127 W CA 2.682 59.884 57.345 -0.238 0.000 1.269 127 W CB -0.633 28.662 29.460 -0.276 0.000 1.155 127 W HN -0.008 nan 8.180 nan 0.000 0.484 128 A N 0.198 122.870 122.820 -0.245 0.000 1.892 128 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 128 A C 1.863 179.174 177.584 -0.456 0.000 1.188 128 A CA 2.151 53.917 52.037 -0.452 0.000 0.631 128 A CB -1.011 17.886 19.000 -0.172 0.000 0.822 128 A HN 0.520 nan 8.150 nan 0.000 0.447 129 E N 0.029 120.044 120.200 -0.309 0.000 2.051 129 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 129 E C 1.588 177.977 176.600 -0.351 0.000 0.991 129 E CA 1.370 57.592 56.400 -0.297 0.000 0.799 129 E CB -0.205 29.377 29.700 -0.197 0.000 0.748 129 E HN 0.682 nan 8.360 nan 0.000 0.449 130 S N 0.371 115.862 115.700 -0.348 0.000 2.815 130 S HA 0.120 4.589 4.470 -0.001 0.000 0.254 130 S C 0.906 175.254 174.600 -0.421 0.000 1.197 130 S CA -0.185 57.821 58.200 -0.323 0.000 1.216 130 S CB -0.538 62.525 63.200 -0.228 0.000 0.871 130 S HN 0.253 nan 8.310 nan 0.000 0.473 131 M N -0.033 119.202 119.600 -0.609 0.000 2.757 131 M HA -0.248 4.232 4.480 -0.001 0.000 0.145 131 M C 1.209 176.904 176.300 -1.009 0.000 0.694 131 M CA 1.760 56.424 55.300 -1.061 0.000 0.517 131 M CB -2.434 29.655 32.600 -0.851 0.000 1.912 131 M HN 0.788 nan 8.290 nan 0.000 0.355 132 T N -3.530 110.669 114.554 -0.592 0.000 3.069 132 T HA 0.234 4.584 4.350 -0.001 0.000 0.252 132 T C 0.566 175.111 174.700 -0.258 0.000 1.053 132 T CA -0.217 61.645 62.100 -0.396 0.000 0.964 132 T CB 0.334 69.027 68.868 -0.291 0.000 1.005 132 T HN 0.483 nan 8.240 nan 0.000 0.532 133 Q N 0.839 120.502 119.800 -0.229 0.000 2.471 133 Q HA 0.304 4.644 4.340 -0.001 0.000 0.223 133 Q C 1.144 177.185 176.000 0.068 0.000 1.045 133 Q CA -0.496 55.282 55.803 -0.042 0.000 0.956 133 Q CB 0.725 29.484 28.738 0.036 0.000 1.249 133 Q HN 0.003 nan 8.270 nan 0.000 0.549 134 K N 0.073 120.524 120.400 0.085 0.000 2.002 134 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 134 K C 0.773 177.482 176.600 0.183 0.000 1.048 134 K CA 1.715 58.063 56.287 0.102 0.000 0.930 134 K CB -0.072 32.460 32.500 0.054 0.000 0.714 134 K HN 0.812 nan 8.250 nan 0.000 0.438 135 T N -4.211 110.436 114.554 0.156 0.000 2.841 135 T HA 0.744 5.093 4.350 -0.001 0.000 0.296 135 T C 0.145 174.799 174.700 -0.077 0.000 1.166 135 T CA -0.650 61.456 62.100 0.012 0.000 1.007 135 T CB 1.872 70.730 68.868 -0.016 0.000 1.253 135 T HN 0.144 nan 8.240 nan 0.000 0.511 136 G N -0.356 108.251 108.800 -0.323 0.000 3.140 136 G HA2 0.762 4.722 3.960 -0.001 0.000 0.271 136 G HA3 0.762 4.722 3.960 -0.001 0.000 0.271 136 G C -1.348 173.345 174.900 -0.344 0.000 1.370 136 G CA -1.191 43.675 45.100 -0.390 0.000 1.014 136 G HN 0.906 nan 8.290 nan 0.000 0.541 137 I N 0.365 120.695 120.570 -0.400 0.000 2.466 137 I HA 0.407 4.577 4.170 -0.001 0.000 0.289 137 I C -0.686 175.305 176.117 -0.211 0.000 1.026 137 I CA -0.913 60.271 61.300 -0.192 0.000 1.078 137 I CB 1.946 39.949 38.000 0.005 0.000 1.249 137 I HN 0.263 nan 8.210 nan 0.000 0.429 138 V N 6.061 125.924 119.914 -0.085 0.000 2.630 138 V HA 0.795 4.914 4.120 -0.001 0.000 0.305 138 V C -0.190 175.932 176.094 0.047 0.000 1.046 138 V CA 0.048 62.379 62.300 0.052 0.000 0.934 138 V CB 2.136 34.081 31.823 0.203 0.000 1.003 138 V HN 0.921 nan 8.190 nan 0.000 0.451 139 S N 3.627 119.366 115.700 0.065 0.000 2.618 139 S HA 1.036 5.506 4.470 -0.001 0.000 0.277 139 S C -0.397 174.195 174.600 -0.014 0.000 1.138 139 S CA -0.141 58.055 58.200 -0.007 0.000 0.844 139 S CB 1.754 64.938 63.200 -0.028 0.000 1.127 139 S HN 2.095 nan 8.310 nan 0.000 0.474 140 G N -0.368 108.362 108.800 -0.117 0.000 2.321 140 G HA2 0.417 4.377 3.960 -0.001 0.000 0.298 140 G HA3 0.417 4.377 3.960 -0.001 0.000 0.298 140 G C -1.229 173.536 174.900 -0.224 0.000 1.385 140 G CA -0.833 44.212 45.100 -0.091 0.000 0.856 140 G HN 0.588 nan 8.290 nan 0.000 0.584 141 F N 1.538 121.478 119.950 -0.017 0.000 2.639 141 F HA 0.407 4.934 4.527 -0.000 0.000 0.300 141 F C 1.831 177.625 175.800 -0.009 0.000 1.109 141 F CA 0.279 58.268 58.000 -0.018 0.000 1.335 141 F CB 0.750 39.736 39.000 -0.023 0.000 1.014 141 F HN 0.661 nan 8.300 nan 0.000 0.537 142 G N 0.290 109.161 108.800 0.119 0.000 2.611 142 G HA2 0.233 4.193 3.960 -0.001 0.000 0.273 142 G HA3 0.233 4.193 3.960 -0.001 0.000 0.273 142 G C -0.057 174.874 174.900 0.052 0.000 1.305 142 G CA -0.745 44.407 45.100 0.087 0.000 1.010 142 G HN 0.153 nan 8.290 nan 0.000 0.509 143 R N -1.028 119.500 120.500 0.047 0.000 2.583 143 R HA 0.115 4.455 4.340 -0.001 0.000 0.274 143 R C 1.736 178.014 176.300 -0.036 0.000 0.998 143 R CA 0.867 56.982 56.100 0.025 0.000 1.081 143 R CB 0.379 30.706 30.300 0.046 0.000 0.940 143 R HN 0.665 nan 8.270 nan 0.000 0.413 144 T N -1.234 113.256 114.554 -0.107 0.000 3.081 144 T HA 0.064 4.414 4.350 -0.001 0.000 0.255 144 T C 0.418 174.767 174.700 -0.585 0.000 1.113 144 T CA 0.346 62.264 62.100 -0.302 0.000 1.082 144 T CB 0.056 68.713 68.868 -0.352 0.000 0.939 144 T HN 0.474 nan 8.240 nan 0.000 0.506 145 H N -0.158 118.926 119.070 0.023 0.000 2.961 145 H HA 0.373 4.928 4.556 -0.001 0.000 0.371 145 H C 0.688 176.030 175.328 0.023 0.000 1.190 145 H CA -0.760 55.300 56.048 0.020 0.000 1.138 145 H CB 2.005 31.777 29.762 0.017 0.000 1.816 145 H HN 0.118 nan 8.280 nan 0.000 0.551 146 E N 1.265 121.553 120.200 0.146 0.000 2.171 146 E HA -0.123 4.227 4.350 -0.001 0.000 0.197 146 E C -0.206 176.445 176.600 0.085 0.000 0.997 146 E CA 1.313 57.766 56.400 0.089 0.000 0.810 146 E CB 0.366 30.105 29.700 0.066 0.000 0.738 146 E HN 0.362 nan 8.360 nan 0.000 0.467 150 R N 0.014 120.565 120.500 0.085 0.000 2.608 150 R HA 0.456 4.796 4.340 -0.001 0.000 0.255 150 R C 0.194 176.535 176.300 0.068 0.000 1.086 150 R CA -0.747 55.395 56.100 0.070 0.000 1.125 150 R CB 0.274 30.611 30.300 0.062 0.000 1.193 150 R HN 0.609 nan 8.270 nan 0.000 0.553 151 Q N 0.511 120.354 119.800 0.071 0.000 2.432 151 Q HA 0.009 4.348 4.340 -0.001 0.000 0.264 151 Q C 0.025 176.078 176.000 0.087 0.000 1.035 151 Q CA 0.419 56.272 55.803 0.084 0.000 0.908 151 Q CB 0.608 29.400 28.738 0.089 0.000 1.280 151 Q HN 0.381 nan 8.270 nan 0.000 0.455 152 S N 0.257 116.022 115.700 0.108 0.000 2.565 152 S HA 0.085 4.555 4.470 -0.001 0.000 0.276 152 S C 1.149 175.867 174.600 0.195 0.000 1.326 152 S CA -0.103 58.164 58.200 0.113 0.000 1.045 152 S CB 0.518 63.761 63.200 0.070 0.000 0.918 152 S HN 0.663 nan 8.310 nan 0.000 0.505 153 T N 2.527 117.170 114.554 0.148 0.000 3.100 153 T HA 0.262 4.611 4.350 -0.001 0.000 0.253 153 T C 0.655 175.509 174.700 0.255 0.000 1.118 153 T CA 0.228 62.427 62.100 0.165 0.000 1.058 153 T CB -0.019 68.900 68.868 0.086 0.000 0.953 153 T HN 0.500 nan 8.240 nan 0.000 0.515 154 R N 0.460 121.078 120.500 0.196 0.000 2.637 154 R HA 0.577 4.916 4.340 -0.001 0.000 0.291 154 R C -1.181 175.011 176.300 -0.180 0.000 0.963 154 R CA -1.081 55.079 56.100 0.099 0.000 0.901 154 R CB 1.501 31.808 30.300 0.011 0.000 1.160 154 R HN 0.145 nan 8.270 nan 0.000 0.457 155 L N 3.039 123.974 121.223 -0.480 0.000 2.455 155 L HA 0.181 4.521 4.340 -0.001 0.000 0.272 155 L C -0.652 175.940 176.870 -0.464 0.000 1.174 155 L CA 0.843 55.093 54.840 -0.984 0.000 0.869 155 L CB 0.180 41.734 42.059 -0.842 0.000 1.130 155 L HN 0.478 nan 8.230 nan 0.000 0.474 156 K N 6.013 126.170 120.400 -0.405 0.000 2.340 156 K HA 0.741 5.061 4.320 -0.001 0.000 0.244 156 K C -0.955 175.541 176.600 -0.174 0.000 0.973 156 K CA -0.825 55.329 56.287 -0.222 0.000 0.828 156 K CB 2.213 34.618 32.500 -0.159 0.000 1.226 156 K HN 0.730 nan 8.250 nan 0.000 0.437 157 M N 0.618 120.149 119.600 -0.116 0.000 2.550 157 M HA 0.603 5.083 4.480 -0.001 0.000 0.292 157 M C -1.561 174.712 176.300 -0.045 0.000 1.221 157 M CA -1.000 54.255 55.300 -0.074 0.000 0.873 157 M CB 2.192 34.746 32.600 -0.076 0.000 1.727 157 M HN 0.469 nan 8.290 nan 0.000 0.459 158 L N 1.594 122.803 121.223 -0.023 0.000 2.470 158 L HA 0.508 4.848 4.340 -0.001 0.000 0.268 158 L C -1.187 175.674 176.870 -0.014 0.000 0.964 158 L CA -0.259 54.575 54.840 -0.011 0.000 0.839 158 L CB 2.399 44.461 42.059 0.004 0.000 1.276 158 L HN 1.050 nan 8.230 nan 0.000 0.403 159 E N 3.543 123.736 120.200 -0.011 0.000 2.299 159 E HA 0.339 4.689 4.350 -0.001 0.000 0.272 159 E C -0.989 175.597 176.600 -0.023 0.000 1.043 159 E CA -0.325 56.062 56.400 -0.022 0.000 0.895 159 E CB 0.990 30.688 29.700 -0.003 0.000 1.011 159 E HN 0.425 nan 8.360 nan 0.000 0.432 160 V N 2.550 122.427 119.914 -0.062 0.000 2.531 160 V HA 0.531 4.651 4.120 -0.001 0.000 0.301 160 V C -2.635 173.409 176.094 -0.083 0.000 1.034 160 V CA -2.852 59.425 62.300 -0.039 0.000 0.865 160 V CB 1.316 33.132 31.823 -0.012 0.000 0.995 160 V HN 0.557 nan 8.190 nan 0.000 0.424 161 P HA 0.217 nan 4.420 nan 0.000 0.268 161 P C -0.898 176.383 177.300 -0.031 0.000 1.205 161 P CA 0.232 63.331 63.100 -0.002 0.000 0.771 161 P CB 0.080 31.809 31.700 0.048 0.000 0.858 162 Y N 1.085 121.388 120.300 0.005 0.000 2.511 162 Y HA 0.114 4.664 4.550 -0.001 0.000 0.332 162 Y C 0.861 176.720 175.900 -0.068 0.000 1.177 162 Y CA 0.511 58.596 58.100 -0.026 0.000 1.422 162 Y CB 0.184 38.591 38.460 -0.088 0.000 1.271 162 Y HN 0.071 nan 8.280 nan 0.000 0.550 163 V N 4.523 124.468 119.914 0.053 0.000 2.427 163 V HA 0.058 4.178 4.120 -0.001 0.000 0.286 163 V C 0.189 176.227 176.094 -0.093 0.000 1.034 163 V CA -1.369 60.840 62.300 -0.151 0.000 0.893 163 V CB 1.412 32.920 31.823 -0.524 0.000 0.982 163 V HN 0.748 nan 8.190 nan 0.000 0.452 164 D N 3.220 123.563 120.400 -0.095 0.000 2.601 164 D HA -0.093 4.546 4.640 -0.001 0.000 0.229 164 D C 1.168 177.429 176.300 -0.065 0.000 1.140 164 D CA 0.275 54.235 54.000 -0.067 0.000 0.862 164 D CB 0.817 41.586 40.800 -0.051 0.000 1.192 164 D HN 0.596 nan 8.370 nan 0.000 0.480 165 R N 3.246 123.722 120.500 -0.040 0.000 2.090 165 R HA -0.163 4.176 4.340 -0.001 0.000 0.228 165 R C 1.940 178.235 176.300 -0.007 0.000 1.110 165 R CA 1.493 57.583 56.100 -0.017 0.000 0.973 165 R CB -0.113 30.180 30.300 -0.013 0.000 0.869 165 R HN 0.506 nan 8.270 nan 0.000 0.440 166 N N -0.261 118.433 118.700 -0.010 0.000 2.058 166 N HA -0.135 4.604 4.740 -0.001 0.000 0.191 166 N C 1.429 176.946 175.510 0.013 0.000 1.037 166 N CA 2.241 55.293 53.050 0.003 0.000 0.848 166 N CB -0.122 38.365 38.487 -0.000 0.000 1.021 166 N HN 0.079 nan 8.380 nan 0.000 0.422 167 S N -0.521 115.180 115.700 0.001 0.000 2.387 167 S HA -0.226 4.243 4.470 -0.001 0.000 0.230 167 S C 2.308 176.931 174.600 0.037 0.000 1.035 167 S CA 1.203 59.417 58.200 0.023 0.000 1.014 167 S CB -0.952 62.242 63.200 -0.010 0.000 0.836 167 S HN 0.661 nan 8.310 nan 0.000 0.466 168 C N 2.407 121.690 119.300 -0.028 0.000 2.413 168 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 168 C C 2.500 177.539 174.990 0.082 0.000 1.228 168 C CA 0.980 59.993 59.018 -0.008 0.000 1.731 168 C CB -1.091 26.630 27.740 -0.032 0.000 2.042 168 C HN 0.524 nan 8.230 nan 0.000 0.468 169 K N 0.232 120.672 120.400 0.067 0.000 2.103 169 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 169 K C 1.978 178.628 176.600 0.082 0.000 1.052 169 K CA 1.205 57.542 56.287 0.082 0.000 0.945 169 K CB -0.311 32.225 32.500 0.061 0.000 0.722 169 K HN 0.556 nan 8.250 nan 0.000 0.443 170 L N 1.249 122.516 121.223 0.073 0.000 2.046 170 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 170 L C 2.641 179.561 176.870 0.082 0.000 1.077 170 L CA 1.536 56.416 54.840 0.066 0.000 0.747 170 L CB -0.665 41.430 42.059 0.060 0.000 0.896 170 L HN 0.255 nan 8.230 nan 0.000 0.432 171 S N -1.843 113.935 115.700 0.131 0.000 2.481 171 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 171 S C 1.163 175.837 174.600 0.122 0.000 0.996 171 S CA 0.329 58.616 58.200 0.145 0.000 0.942 171 S CB -0.196 63.176 63.200 0.287 0.000 0.768 171 S HN 0.293 nan 8.310 nan 0.000 0.520 172 S N 0.223 116.006 115.700 0.138 0.000 2.585 172 S HA 0.484 4.954 4.470 -0.001 0.000 0.277 172 S C 0.729 175.375 174.600 0.077 0.000 1.241 172 S CA -0.644 57.660 58.200 0.175 0.000 1.041 172 S CB 1.330 64.688 63.200 0.263 0.000 0.987 172 S HN 0.334 nan 8.310 nan 0.000 0.512 173 S N 2.821 118.523 115.700 0.003 0.000 2.558 173 S HA 0.291 4.761 4.470 -0.001 0.000 0.217 173 S C -0.497 173.793 174.600 -0.517 0.000 0.975 173 S CA 0.131 58.151 58.200 -0.301 0.000 0.912 173 S CB -0.189 62.710 63.200 -0.501 0.000 0.776 173 S HN 0.633 nan 8.310 nan 0.000 0.526 174 F N 0.700 120.697 119.950 0.078 0.000 2.561 174 F HA 0.479 5.006 4.527 -0.000 0.000 0.321 174 F C 0.149 176.004 175.800 0.092 0.000 1.065 174 F CA -1.529 56.477 58.000 0.010 0.000 0.934 174 F CB 0.625 39.516 39.000 -0.182 0.000 1.215 174 F HN -0.139 nan 8.300 nan 0.000 0.471 175 I N 4.388 125.100 120.570 0.238 0.000 2.671 175 I HA -0.022 4.148 4.170 -0.001 0.000 0.285 175 I C -0.015 176.236 176.117 0.224 0.000 1.148 175 I CA 0.149 61.553 61.300 0.173 0.000 1.386 175 I CB -0.301 37.766 38.000 0.111 0.000 1.406 175 I HN 0.249 nan 8.210 nan 0.000 0.540 176 I N 7.191 127.893 120.570 0.219 0.000 2.347 176 I HA 0.040 4.210 4.170 -0.001 0.000 0.294 176 I C 1.280 177.474 176.117 0.129 0.000 1.090 176 I CA -0.070 61.359 61.300 0.214 0.000 1.314 176 I CB -0.170 37.929 38.000 0.166 0.000 1.423 176 I HN 0.540 nan 8.210 nan 0.000 0.503 177 T N 2.734 117.356 114.554 0.113 0.000 2.788 177 T HA 0.168 4.518 4.350 -0.001 0.000 0.280 177 T C 0.957 175.667 174.700 0.018 0.000 0.984 177 T CA -0.429 61.696 62.100 0.041 0.000 0.972 177 T CB 1.069 69.930 68.868 -0.012 0.000 1.039 177 T HN 0.568 nan 8.240 nan 0.000 0.530 178 Q N 0.103 119.888 119.800 -0.026 0.000 2.364 178 Q HA -0.046 4.294 4.340 -0.001 0.000 0.207 178 Q C 1.411 177.380 176.000 -0.052 0.000 0.970 178 Q CA 0.663 56.445 55.803 -0.035 0.000 0.888 178 Q CB -0.124 28.580 28.738 -0.057 0.000 0.951 178 Q HN 0.558 nan 8.270 nan 0.000 0.469 179 N N -0.231 118.414 118.700 -0.092 0.000 2.461 179 N HA 0.064 4.804 4.740 -0.001 0.000 0.188 179 N C 0.021 175.586 175.510 0.091 0.000 1.134 179 N CA 0.621 53.644 53.050 -0.046 0.000 0.878 179 N CB 0.331 38.726 38.487 -0.153 0.000 0.972 179 N HN 0.262 nan 8.380 nan 0.000 0.456 180 M N 0.207 119.857 119.600 0.083 0.000 2.528 180 M HA 0.438 4.918 4.480 -0.001 0.000 0.321 180 M C -0.889 175.499 176.300 0.147 0.000 1.153 180 M CA -1.039 54.305 55.300 0.073 0.000 0.951 180 M CB 2.170 34.815 32.600 0.076 0.000 1.705 180 M HN -0.087 nan 8.290 nan 0.000 0.451 181 F N -0.947 119.014 119.950 0.019 0.000 2.629 181 F HA 0.815 5.342 4.527 -0.001 0.000 0.316 181 F C -1.257 174.548 175.800 0.009 0.000 1.081 181 F CA -1.248 56.754 58.000 0.002 0.000 0.954 181 F CB 0.794 39.797 39.000 0.004 0.000 1.337 181 F HN 0.461 nan 8.300 nan 0.000 0.474 182 C N 2.182 121.589 119.300 0.179 0.000 2.370 182 C HA 0.949 5.409 4.460 -0.001 0.000 0.354 182 C C 0.118 175.205 174.990 0.162 0.000 1.218 182 C CA 0.274 59.327 59.018 0.059 0.000 2.154 182 C CB 0.335 28.012 27.740 -0.104 0.000 2.391 182 C HN 1.076 nan 8.230 nan 0.000 0.540 183 A N 2.319 125.231 122.820 0.154 0.000 2.574 183 A HA 0.937 5.256 4.320 -0.001 0.000 0.297 183 A C -0.184 177.532 177.584 0.220 0.000 1.062 183 A CA 0.399 52.494 52.037 0.096 0.000 0.686 183 A CB 1.116 20.042 19.000 -0.124 0.000 1.285 183 A HN 2.147 nan 8.150 nan 0.000 0.403 184 G N -0.200 108.706 108.800 0.178 0.000 2.225 184 G HA2 0.362 4.322 3.960 -0.001 0.000 0.203 184 G HA3 0.362 4.322 3.960 -0.001 0.000 0.203 184 G C 1.082 176.154 174.900 0.286 0.000 1.335 184 G CA 0.781 46.023 45.100 0.237 0.000 1.183 184 G HN 2.235 nan 8.290 nan 0.000 0.488 185 T N -0.438 114.091 114.554 -0.042 0.000 2.771 185 T HA -0.292 4.058 4.350 -0.001 0.000 0.262 185 T C 1.344 176.035 174.700 -0.014 0.000 1.027 185 T CA 2.481 64.561 62.100 -0.034 0.000 1.159 185 T CB -0.518 68.342 68.868 -0.014 0.000 0.844 185 T HN 0.838 nan 8.240 nan 0.000 0.478 186 K N 1.301 121.704 120.400 0.004 0.000 2.518 186 K HA -0.063 4.257 4.320 -0.001 0.000 0.276 186 K C 0.199 176.806 176.600 0.012 0.000 0.974 186 K CA 0.049 56.344 56.287 0.014 0.000 0.986 186 K CB 0.277 32.792 32.500 0.025 0.000 0.901 186 K HN 0.188 nan 8.250 nan 0.000 0.497 187 Q N 3.548 123.359 119.800 0.018 0.000 3.254 187 Q HA 0.098 4.437 4.340 -0.001 0.000 0.315 187 Q C -1.019 174.996 176.000 0.025 0.000 1.405 187 Q CA 0.610 56.428 55.803 0.025 0.000 0.966 187 Q CB 0.034 28.794 28.738 0.037 0.000 1.706 187 Q HN 0.473 nan 8.270 nan 0.000 0.525 188 E N 0.609 120.823 120.200 0.024 0.000 2.290 188 E HA 0.477 4.827 4.350 -0.001 0.000 0.274 188 E C -1.314 175.309 176.600 0.037 0.000 0.889 188 E CA -0.484 55.931 56.400 0.025 0.000 0.760 188 E CB 1.800 31.515 29.700 0.026 0.000 1.206 188 E HN 0.050 nan 8.360 nan 0.000 0.419 189 D N 0.435 120.857 120.400 0.037 0.000 2.807 189 D HA 0.414 5.054 4.640 -0.001 0.000 0.279 189 D C -1.429 174.899 176.300 0.047 0.000 1.247 189 D CA -0.319 53.713 54.000 0.054 0.000 0.749 189 D CB 1.462 42.281 40.800 0.032 0.000 1.264 189 D HN 0.444 nan 8.370 nan 0.000 0.421 190 A N -0.076 122.779 122.820 0.059 0.000 2.250 190 A HA 0.787 5.107 4.320 -0.001 0.000 0.283 190 A C 0.010 177.595 177.584 0.003 0.000 1.206 190 A CA 0.009 52.065 52.037 0.032 0.000 0.840 190 A CB 0.654 19.666 19.000 0.020 0.000 1.220 190 A HN 0.763 nan 8.150 nan 0.000 0.505 191 C N -2.478 116.825 119.300 0.006 0.000 3.295 191 C HA 0.530 4.990 4.460 -0.001 0.000 0.341 191 C C -0.668 174.348 174.990 0.043 0.000 1.418 191 C CA -0.566 58.464 59.018 0.020 0.000 1.240 191 C CB 0.795 28.548 27.740 0.022 0.000 1.562 191 C HN 1.147 nan 8.230 nan 0.000 0.457 192 Q N 1.021 120.858 119.800 0.061 0.000 2.304 192 Q HA 0.402 4.742 4.340 -0.001 0.000 0.315 192 Q C 1.118 177.175 176.000 0.096 0.000 1.075 192 Q CA 2.733 58.591 55.803 0.091 0.000 0.988 192 Q CB 0.157 28.948 28.738 0.087 0.000 1.146 192 Q HN 2.080 nan 8.270 nan 0.000 0.383 193 G N 3.695 112.566 108.800 0.119 0.000 2.258 193 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.233 193 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.233 193 G C 0.582 175.533 174.900 0.085 0.000 1.006 193 G CA 0.254 45.419 45.100 0.108 0.000 0.620 193 G HN 0.679 nan 8.290 nan 0.000 0.511 194 D N 1.303 121.748 120.400 0.075 0.000 2.323 194 D HA 0.178 4.818 4.640 -0.001 0.000 0.209 194 D C 1.441 177.774 176.300 0.055 0.000 0.973 194 D CA 0.849 54.886 54.000 0.062 0.000 0.874 194 D CB -0.030 40.799 40.800 0.047 0.000 0.930 194 D HN 0.408 nan 8.370 nan 0.000 0.521 195 S N -0.436 115.308 115.700 0.073 0.000 2.573 195 S HA 0.256 4.726 4.470 -0.001 0.000 0.297 195 S C 1.597 176.188 174.600 -0.014 0.000 1.280 195 S CA 0.805 59.056 58.200 0.085 0.000 1.061 195 S CB 0.812 64.147 63.200 0.225 0.000 0.812 195 S HN 0.475 nan 8.310 nan 0.000 0.500 196 G N 1.977 110.766 108.800 -0.019 0.000 2.225 196 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.254 196 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.254 196 G C 0.419 175.330 174.900 0.019 0.000 0.988 196 G CA 0.021 45.091 45.100 -0.051 0.000 0.625 196 G HN 1.130 nan 8.290 nan 0.000 0.527 197 G N 0.267 109.101 108.800 0.057 0.000 2.563 197 G HA2 0.635 4.594 3.960 -0.001 0.000 0.283 197 G HA3 0.635 4.594 3.960 -0.001 0.000 0.283 197 G C -2.485 172.511 174.900 0.160 0.000 1.309 197 G CA -0.689 44.471 45.100 0.101 0.000 1.022 197 G HN 0.245 nan 8.290 nan 0.000 0.501 198 P HA 0.137 nan 4.420 nan 0.000 0.276 198 P C -0.738 176.709 177.300 0.246 0.000 1.235 198 P CA 0.036 63.266 63.100 0.217 0.000 0.772 198 P CB 0.739 32.603 31.700 0.273 0.000 0.871 199 H N 3.932 123.097 119.070 0.159 0.000 2.587 199 H HA 0.447 5.003 4.556 -0.001 0.000 0.325 199 H C -1.103 174.276 175.328 0.085 0.000 1.012 199 H CA -0.720 55.387 56.048 0.098 0.000 1.213 199 H CB 0.937 30.726 29.762 0.046 0.000 1.431 199 H HN 0.189 nan 8.280 nan 0.000 0.492 200 V N 2.815 122.647 119.914 -0.136 0.000 2.864 200 V HA 0.658 4.777 4.120 -0.001 0.000 0.314 200 V C -0.225 175.845 176.094 -0.040 0.000 1.073 200 V CA -0.757 61.534 62.300 -0.015 0.000 0.956 200 V CB 1.855 33.643 31.823 -0.058 0.000 1.023 200 V HN 0.724 nan 8.190 nan 0.000 0.435 201 T N 3.232 117.850 114.554 0.107 0.000 2.807 201 T HA 0.511 4.861 4.350 -0.001 0.000 0.279 201 T C -0.307 174.469 174.700 0.126 0.000 0.993 201 T CA -0.450 61.721 62.100 0.118 0.000 0.970 201 T CB 1.353 70.328 68.868 0.178 0.000 0.950 201 T HN 0.931 nan 8.240 nan 0.000 0.441 202 R N 2.662 123.163 120.500 0.002 0.000 2.357 202 R HA 0.528 4.868 4.340 -0.001 0.000 0.296 202 R C -1.489 174.848 176.300 0.062 0.000 1.052 202 R CA -0.411 55.547 56.100 -0.236 0.000 0.988 202 R CB 0.423 30.449 30.300 -0.457 0.000 1.025 202 R HN 0.588 nan 8.270 nan 0.000 0.469 203 F N 4.437 124.381 119.950 -0.010 0.000 2.671 203 F HA 0.252 4.778 4.527 -0.000 0.000 0.332 203 F C -0.662 175.200 175.800 0.102 0.000 1.189 203 F CA -0.667 57.395 58.000 0.103 0.000 0.988 203 F CB 1.108 40.273 39.000 0.276 0.000 1.258 203 F HN 0.696 nan 8.300 nan 0.000 0.471 204 K N 6.000 126.134 120.400 -0.444 0.000 3.490 204 K HA -0.251 4.068 4.320 -0.001 0.000 0.273 204 K C -0.321 176.217 176.600 -0.103 0.000 0.916 204 K CA 1.152 57.275 56.287 -0.273 0.000 0.718 204 K CB -1.040 31.304 32.500 -0.260 0.000 1.477 204 K HN 0.868 nan 8.250 nan 0.000 0.452 205 D N -2.378 117.939 120.400 -0.138 0.000 3.059 205 D HA -0.144 4.496 4.640 -0.001 0.000 0.213 205 D C -0.355 175.898 176.300 -0.079 0.000 1.144 205 D CA 1.977 55.920 54.000 -0.095 0.000 0.975 205 D CB -1.042 39.753 40.800 -0.008 0.000 1.125 205 D HN 0.498 nan 8.370 nan 0.000 0.412 206 T N 0.383 114.862 114.554 -0.125 0.000 2.807 206 T HA 0.478 4.827 4.350 -0.001 0.000 0.279 206 T C -0.304 174.193 174.700 -0.338 0.000 0.993 206 T CA -0.451 61.561 62.100 -0.147 0.000 0.970 206 T CB 1.157 69.960 68.868 -0.109 0.000 0.950 206 T HN -0.098 nan 8.240 nan 0.000 0.441 207 Y N 2.236 122.329 120.300 -0.345 0.000 2.353 207 Y HA 0.539 5.088 4.550 -0.001 0.000 0.340 207 Y C -0.306 175.213 175.900 -0.635 0.000 0.972 207 Y CA -1.074 56.786 58.100 -0.400 0.000 1.157 207 Y CB 0.538 38.663 38.460 -0.559 0.000 1.157 207 Y HN 0.542 nan 8.280 nan 0.000 0.495 208 F N 1.779 121.695 119.950 -0.057 0.000 2.443 208 F HA 0.492 5.019 4.527 -0.001 0.000 0.335 208 F C -0.162 175.610 175.800 -0.046 0.000 1.104 208 F CA -1.359 56.620 58.000 -0.035 0.000 1.013 208 F CB 1.109 40.162 39.000 0.089 0.000 1.136 208 F HN 0.059 nan 8.300 nan 0.000 0.470 209 V N 2.097 122.081 119.914 0.117 0.000 2.529 209 V HA 0.106 4.226 4.120 -0.001 0.000 0.292 209 V C 0.626 176.849 176.094 0.215 0.000 1.028 209 V CA 0.486 62.857 62.300 0.118 0.000 1.074 209 V CB 0.425 32.312 31.823 0.106 0.000 0.958 209 V HN 1.051 nan 8.190 nan 0.000 0.481 210 T N 0.540 115.265 114.554 0.286 0.000 2.954 210 T HA 0.448 4.798 4.350 -0.001 0.000 0.252 210 T C 0.649 175.568 174.700 0.365 0.000 0.983 210 T CA 0.433 62.714 62.100 0.302 0.000 0.941 210 T CB 0.793 69.869 68.868 0.347 0.000 1.141 210 T HN 0.973 nan 8.240 nan 0.000 0.500 211 G N 0.566 109.616 108.800 0.417 0.000 2.684 211 G HA2 0.677 4.637 3.960 -0.001 0.000 0.290 211 G HA3 0.677 4.637 3.960 -0.001 0.000 0.290 211 G C -1.966 173.112 174.900 0.297 0.000 1.425 211 G CA -1.001 44.306 45.100 0.346 0.000 0.822 211 G HN 0.320 nan 8.290 nan 0.000 0.482 212 I N 0.897 121.598 120.570 0.218 0.000 2.418 212 I HA 0.263 4.433 4.170 -0.001 0.000 0.287 212 I C 0.106 176.303 176.117 0.133 0.000 1.008 212 I CA -1.049 60.352 61.300 0.168 0.000 1.104 212 I CB 2.167 40.211 38.000 0.074 0.000 1.264 212 I HN 0.144 nan 8.210 nan 0.000 0.438 213 V N 5.155 125.153 119.914 0.140 0.000 2.539 213 V HA -0.066 4.053 4.120 -0.001 0.000 0.300 213 V C 0.916 176.964 176.094 -0.077 0.000 1.019 213 V CA 0.818 63.060 62.300 -0.097 0.000 1.160 213 V CB 0.777 32.595 31.823 -0.009 0.000 0.901 213 V HN 0.987 nan 8.190 nan 0.000 0.481 214 S N 4.940 120.521 115.700 -0.199 0.000 3.066 214 S HA 0.355 4.825 4.470 -0.001 0.000 0.235 214 S C -0.074 174.669 174.600 0.238 0.000 0.995 214 S CA 0.094 58.350 58.200 0.093 0.000 0.835 214 S CB 0.540 63.787 63.200 0.079 0.000 0.814 214 S HN 0.899 nan 8.310 nan 0.000 0.594 215 W N -0.269 120.953 121.300 -0.131 0.000 2.937 215 W HA 0.607 5.266 4.660 -0.001 0.000 0.360 215 W C -0.854 175.556 176.519 -0.181 0.000 1.215 215 W CA -0.620 56.625 57.345 -0.166 0.000 1.183 215 W CB 0.388 29.689 29.460 -0.264 0.000 1.458 215 W HN 0.537 nan 8.180 nan 0.000 0.574 216 G N 0.421 109.342 108.800 0.202 0.000 2.655 216 G HA2 0.358 4.317 3.960 -0.001 0.000 0.296 216 G HA3 0.358 4.317 3.960 -0.001 0.000 0.296 216 G C -1.805 173.230 174.900 0.225 0.000 1.485 216 G CA -0.953 44.192 45.100 0.076 0.000 0.869 216 G HN 0.424 nan 8.290 nan 0.000 0.540 217 E N 1.119 121.467 120.200 0.246 0.000 1.795 217 E HA 0.408 4.758 4.350 -0.001 0.000 0.261 217 E C 1.139 177.797 176.600 0.097 0.000 1.238 217 E CA 0.870 57.391 56.400 0.203 0.000 1.001 217 E CB 0.331 30.167 29.700 0.226 0.000 1.065 217 E HN 1.337 nan 8.360 nan 0.000 0.418 221 A N 1.566 124.387 122.820 0.002 0.000 2.899 221 A HA -0.241 4.079 4.320 -0.001 0.000 0.257 221 A C 1.270 178.840 177.584 -0.022 0.000 1.335 221 A CA 2.012 54.047 52.037 -0.003 0.000 0.924 221 A CB -1.473 17.538 19.000 0.020 0.000 1.105 221 A HN 0.944 nan 8.150 nan 0.000 0.765 222 R N -0.963 119.518 120.500 -0.032 0.000 1.167 222 R HA 0.318 4.658 4.340 -0.001 0.000 0.087 222 R C 2.094 178.346 176.300 -0.079 0.000 0.646 222 R CA 0.654 56.730 56.100 -0.039 0.000 1.985 222 R CB -0.751 29.534 30.300 -0.025 0.000 0.553 222 R HN 1.355 nan 8.270 nan 0.000 0.746 223 G N 1.565 110.258 108.800 -0.178 0.000 2.359 223 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.311 223 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.311 223 G C -0.128 174.592 174.900 -0.299 0.000 1.025 223 G CA 1.321 46.300 45.100 -0.202 0.000 0.694 223 G HN 0.149 nan 8.290 nan 0.000 0.542 224 K N -0.865 119.317 120.400 -0.363 0.000 2.318 224 K HA 0.634 4.954 4.320 -0.001 0.000 0.249 224 K C -0.825 175.504 176.600 -0.452 0.000 0.942 224 K CA -0.777 55.335 56.287 -0.293 0.000 0.808 224 K CB 1.703 34.145 32.500 -0.096 0.000 1.189 224 K HN 0.156 nan 8.250 nan 0.000 0.428 225 Y N -1.055 119.234 120.300 -0.018 0.000 2.621 225 Y HA 0.502 5.052 4.550 -0.001 0.000 0.334 225 Y C 1.137 176.973 175.900 -0.108 0.000 1.074 225 Y CA -1.009 57.074 58.100 -0.029 0.000 1.149 225 Y CB 1.303 39.758 38.460 -0.007 0.000 1.302 225 Y HN 0.680 nan 8.280 nan 0.000 0.501 226 G N 1.475 110.338 108.800 0.104 0.000 2.432 226 G HA2 0.466 4.426 3.960 -0.001 0.000 0.257 226 G HA3 0.466 4.426 3.960 -0.001 0.000 0.257 226 G C -0.836 173.860 174.900 -0.340 0.000 1.238 226 G CA -0.385 44.627 45.100 -0.146 0.000 0.838 226 G HN 0.336 nan 8.290 nan 0.000 0.547 227 I N 1.731 121.827 120.570 -0.790 0.000 2.354 227 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 227 I C -0.879 174.683 176.117 -0.924 0.000 0.989 227 I CA -1.009 59.737 61.300 -0.923 0.000 1.188 227 I CB 0.976 37.913 38.000 -1.773 0.000 1.342 227 I HN 0.351 nan 8.210 nan 0.000 0.457 228 Y N 2.827 122.691 120.300 -0.726 0.000 2.446 228 Y HA 0.356 4.905 4.550 -0.001 0.000 0.345 228 Y C 0.765 176.309 175.900 -0.594 0.000 0.984 228 Y CA -0.802 56.862 58.100 -0.727 0.000 1.058 228 Y CB 1.837 39.567 38.460 -1.217 0.000 1.220 228 Y HN 0.415 nan 8.280 nan 0.000 0.455 229 T N 3.096 117.575 114.554 -0.125 0.000 2.851 229 T HA 0.089 4.438 4.350 -0.001 0.000 0.298 229 T C -0.029 174.769 174.700 0.164 0.000 0.977 229 T CA -0.572 61.539 62.100 0.018 0.000 1.126 229 T CB 0.189 69.057 68.868 0.000 0.000 0.916 229 T HN 0.365 nan 8.240 nan 0.000 0.529 230 K N 3.812 124.399 120.400 0.311 0.000 2.262 230 K HA 0.187 4.506 4.320 -0.001 0.000 0.288 230 K C 1.042 177.880 176.600 0.396 0.000 1.090 230 K CA -0.329 56.232 56.287 0.457 0.000 0.918 230 K CB 0.135 32.846 32.500 0.351 0.000 1.139 230 K HN 0.370 nan 8.250 nan 0.000 0.462 231 V N 3.066 123.192 119.914 0.354 0.000 2.392 231 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 231 V C 2.317 178.574 176.094 0.272 0.000 1.059 231 V CA 2.411 64.905 62.300 0.323 0.000 1.051 231 V CB -0.714 31.265 31.823 0.260 0.000 0.658 231 V HN 0.962 nan 8.190 nan 0.000 0.455 232 T N -1.139 113.513 114.554 0.164 0.000 2.929 232 T HA -0.112 4.238 4.350 -0.001 0.000 0.271 232 T C 1.656 176.381 174.700 0.042 0.000 1.085 232 T CA 1.322 63.471 62.100 0.082 0.000 1.125 232 T CB -0.380 68.485 68.868 -0.004 0.000 0.874 232 T HN 0.485 nan 8.240 nan 0.000 0.494 233 A N -0.289 122.527 122.820 -0.007 0.000 2.238 233 A HA 0.480 4.800 4.320 -0.001 0.000 0.208 233 A C 1.118 178.433 177.584 -0.448 0.000 1.177 233 A CA -0.001 51.884 52.037 -0.254 0.000 0.804 233 A CB -0.576 18.171 19.000 -0.421 0.000 0.823 233 A HN 0.562 nan 8.150 nan 0.000 0.482 234 F N -1.582 118.442 119.950 0.123 0.000 2.772 234 F HA 0.317 4.844 4.527 -0.001 0.000 0.316 234 F C 1.261 177.233 175.800 0.287 0.000 1.114 234 F CA -0.362 57.764 58.000 0.209 0.000 1.191 234 F CB 0.037 39.121 39.000 0.140 0.000 1.065 234 F HN 0.041 nan 8.300 nan 0.000 0.534 235 L N -0.035 121.375 121.223 0.312 0.000 2.042 235 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 235 L C 2.564 179.570 176.870 0.228 0.000 1.076 235 L CA 1.514 56.503 54.840 0.247 0.000 0.749 235 L CB -0.308 41.846 42.059 0.158 0.000 0.893 235 L HN 0.066 nan 8.230 nan 0.000 0.432 236 K N -0.511 120.017 120.400 0.214 0.000 2.026 236 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 236 K C 1.889 178.627 176.600 0.230 0.000 1.048 236 K CA 1.634 58.027 56.287 0.177 0.000 0.929 236 K CB -0.482 32.109 32.500 0.152 0.000 0.713 236 K HN 0.290 nan 8.250 nan 0.000 0.439 237 W N 0.856 122.257 121.300 0.168 0.000 2.338 237 W HA -0.162 4.498 4.660 -0.000 0.000 0.304 237 W C 1.425 178.030 176.519 0.142 0.000 1.212 237 W CA 1.730 59.193 57.345 0.196 0.000 1.264 237 W CB -0.104 29.589 29.460 0.389 0.000 1.142 237 W HN 0.041 nan 8.180 nan 0.000 0.512 238 I N 0.285 121.134 120.570 0.465 0.000 2.179 238 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 238 I C 2.215 178.302 176.117 -0.051 0.000 1.088 238 I CA 2.030 63.459 61.300 0.216 0.000 1.357 238 I CB -0.839 37.343 38.000 0.304 0.000 1.051 238 I HN -0.058 nan 8.210 nan 0.000 0.409 239 D N 0.978 121.383 120.400 0.008 0.000 2.133 239 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 239 D C 2.345 178.560 176.300 -0.142 0.000 0.997 239 D CA 1.622 55.588 54.000 -0.056 0.000 0.840 239 D CB 0.044 40.845 40.800 0.002 0.000 0.947 239 D HN 0.166 nan 8.370 nan 0.000 0.452 240 R N -0.268 120.135 120.500 -0.161 0.000 2.075 240 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 240 R C 2.496 178.604 176.300 -0.319 0.000 1.126 240 R CA 1.243 57.215 56.100 -0.212 0.000 0.963 240 R CB -0.294 29.884 30.300 -0.203 0.000 0.858 240 R HN 0.099 nan 8.270 nan 0.000 0.435 241 S N 1.071 116.476 115.700 -0.491 0.000 2.419 241 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 241 S C 1.774 176.119 174.600 -0.424 0.000 1.016 241 S CA 1.159 59.053 58.200 -0.511 0.000 0.974 241 S CB -0.034 62.724 63.200 -0.737 0.000 0.786 241 S HN 0.282 nan 8.310 nan 0.000 0.492 242 M N 0.358 119.631 119.600 -0.545 0.000 2.618 242 M HA 0.104 4.584 4.480 -0.001 0.000 0.240 242 M C 0.952 176.984 176.300 -0.447 0.000 1.123 242 M CA 0.767 55.480 55.300 -0.979 0.000 1.060 242 M CB -0.047 32.070 32.600 -0.804 0.000 1.535 242 M HN 0.081 nan 8.290 nan 0.000 0.507 243 K N -0.448 119.815 120.400 -0.229 0.000 2.399 243 K HA 0.187 4.506 4.320 -0.001 0.000 0.204 243 K C 0.024 176.590 176.600 -0.056 0.000 1.023 243 K CA 0.110 56.340 56.287 -0.094 0.000 1.127 243 K CB 0.660 33.108 32.500 -0.086 0.000 0.856 243 K HN 0.088 nan 8.250 nan 0.000 0.514 244 T N 0.000 114.524 114.554 -0.049 0.000 3.816 244 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 244 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 244 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658