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 3f7e_1_A DATA FIRST_RESID 2 DATA SEQUENCE VAVPEGYESL LERPLYGHLA TVRPDGTPQV NAXWFAWDGE VLRFTHTTKR DATA SEQUENCE QKYRNIKANP AVAXSVIDPD NPYRYLEVRG LVEDIVPDPT GAFYLKLNDR DATA SEQUENCE YDGPLTEPPA DKADRVIIVV RPTAFSKQ 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.293 176.094 0.332 0.000 1.182 2 V CA 0.000 62.447 62.300 0.244 0.000 1.235 2 V CB 0.000 31.976 31.823 0.255 0.000 1.184 3 A N 6.007 128.949 122.820 0.202 0.000 2.363 3 A HA 0.710 5.037 4.320 0.011 0.000 0.270 3 A C 0.069 177.558 177.584 -0.159 0.000 1.121 3 A CA -0.163 51.920 52.037 0.076 0.000 0.800 3 A CB 0.966 19.988 19.000 0.037 0.000 1.052 3 A HN 1.559 nan 8.150 nan 0.000 0.493 4 V N 4.490 124.129 119.914 -0.458 0.000 2.617 4 V HA 0.069 4.196 4.120 0.011 0.000 0.304 4 V C -1.751 174.096 176.094 -0.412 0.000 1.040 4 V CA -0.731 61.014 62.300 -0.925 0.000 1.149 4 V CB -0.298 31.151 31.823 -0.623 0.000 0.914 4 V HN 0.845 nan 8.190 nan 0.000 0.487 5 P HA 0.028 nan 4.420 nan 0.000 0.264 5 P C -0.218 177.100 177.300 0.029 0.000 1.179 5 P CA 0.083 63.097 63.100 -0.144 0.000 0.763 5 P CB 0.397 31.950 31.700 -0.246 0.000 0.806 6 E N 1.532 121.779 120.200 0.079 0.000 2.229 6 E HA 0.367 4.724 4.350 0.011 0.000 0.283 6 E C 0.882 177.545 176.600 0.105 0.000 1.030 6 E CA -0.021 56.409 56.400 0.050 0.000 0.836 6 E CB -0.364 29.357 29.700 0.036 0.000 1.068 6 E HN 0.738 nan 8.360 nan 0.000 0.401 7 G N 3.820 112.641 108.800 0.035 0.000 2.159 7 G HA2 -0.308 3.659 3.960 0.011 0.000 0.256 7 G HA3 -0.308 3.659 3.960 0.011 0.000 0.256 7 G C 0.153 174.941 174.900 -0.187 0.000 0.977 7 G CA 0.499 45.562 45.100 -0.060 0.000 0.652 7 G HN 0.641 nan 8.290 nan 0.000 0.531 8 Y N -0.422 119.819 120.300 -0.098 0.000 2.445 8 Y HA 0.338 4.884 4.550 -0.007 0.000 0.247 8 Y C 2.135 177.958 175.900 -0.129 0.000 1.129 8 Y CA 0.649 58.683 58.100 -0.110 0.000 1.251 8 Y CB 0.398 38.775 38.460 -0.139 0.000 1.176 8 Y HN 0.420 nan 8.280 nan 0.000 0.522 9 E N 0.077 120.270 120.200 -0.013 0.000 2.209 9 E HA -0.228 4.128 4.350 0.011 0.000 0.196 9 E C 2.366 178.964 176.600 -0.003 0.000 0.993 9 E CA 1.180 57.554 56.400 -0.044 0.000 0.819 9 E CB 0.042 29.774 29.700 0.053 0.000 0.745 9 E HN 0.289 nan 8.360 nan 0.000 0.477 10 S N 0.130 115.827 115.700 -0.005 0.000 2.374 10 S HA -0.193 4.283 4.470 0.011 0.000 0.227 10 S C 1.918 176.530 174.600 0.020 0.000 1.037 10 S CA 1.194 59.395 58.200 0.001 0.000 1.024 10 S CB -0.286 62.889 63.200 -0.041 0.000 0.861 10 S HN 0.379 nan 8.310 nan 0.000 0.456 11 L N 0.613 121.848 121.223 0.022 0.000 2.083 11 L HA -0.057 4.289 4.340 0.011 0.000 0.209 11 L C 2.301 179.249 176.870 0.130 0.000 1.083 11 L CA 1.121 56.008 54.840 0.078 0.000 0.752 11 L CB -0.402 41.723 42.059 0.111 0.000 0.899 11 L HN 0.378 nan 8.230 nan 0.000 0.433 12 L N -0.981 120.268 121.223 0.042 0.000 2.395 12 L HA -0.106 4.241 4.340 0.011 0.000 0.218 12 L C 2.019 179.043 176.870 0.257 0.000 1.130 12 L CA 0.680 55.576 54.840 0.095 0.000 0.826 12 L CB -0.296 41.428 42.059 -0.558 0.000 0.941 12 L HN 0.280 nan 8.230 nan 0.000 0.451 13 E N -0.013 120.284 120.200 0.162 0.000 2.435 13 E HA 0.028 4.385 4.350 0.011 0.000 0.195 13 E C 0.446 177.044 176.600 -0.004 0.000 1.029 13 E CA -0.005 56.476 56.400 0.135 0.000 0.865 13 E CB 0.364 30.135 29.700 0.118 0.000 0.833 13 E HN 0.413 nan 8.360 nan 0.000 0.510 14 R N 1.642 122.132 120.500 -0.016 0.000 2.500 14 R HA 0.163 4.510 4.340 0.011 0.000 0.277 14 R C -2.246 173.880 176.300 -0.289 0.000 1.026 14 R CA -1.834 54.201 56.100 -0.109 0.000 1.058 14 R CB 0.456 30.739 30.300 -0.029 0.000 1.078 14 R HN -0.118 nan 8.270 nan 0.000 0.509 15 P HA 0.089 nan 4.420 nan 0.000 0.230 15 P C -0.900 176.151 177.300 -0.415 0.000 1.791 15 P CA 0.337 62.882 63.100 -0.926 0.000 1.020 15 P CB 0.034 31.186 31.700 -0.913 0.000 1.977 16 L N 1.631 122.783 121.223 -0.119 0.000 2.334 16 L HA 0.436 4.782 4.340 0.011 0.000 0.272 16 L C 0.588 177.688 176.870 0.382 0.000 1.020 16 L CA -1.485 53.480 54.840 0.207 0.000 0.812 16 L CB 0.902 43.126 42.059 0.276 0.000 1.264 16 L HN 0.085 nan 8.230 nan 0.000 0.439 17 Y N 0.236 120.785 120.300 0.416 0.000 2.425 17 Y HA 0.317 4.874 4.550 0.011 0.000 0.331 17 Y C 0.982 177.135 175.900 0.423 0.000 1.157 17 Y CA 0.167 58.465 58.100 0.331 0.000 1.372 17 Y CB 0.930 39.445 38.460 0.091 0.000 1.253 17 Y HN 0.543 nan 8.280 nan 0.000 0.536 18 G N 1.734 110.906 108.800 0.620 0.000 2.379 18 G HA2 0.383 4.349 3.960 0.011 0.000 0.327 18 G HA3 0.383 4.349 3.960 0.011 0.000 0.327 18 G C -1.696 173.319 174.900 0.192 0.000 1.145 18 G CA -0.661 44.697 45.100 0.430 0.000 0.905 18 G HN 0.683 nan 8.290 nan 0.000 0.466 19 H N 1.120 120.301 119.070 0.184 0.000 2.690 19 H HA 0.334 4.896 4.556 0.010 0.000 0.289 19 H C -0.295 175.062 175.328 0.048 0.000 1.089 19 H CA -0.464 55.644 56.048 0.100 0.000 1.299 19 H CB 1.588 31.383 29.762 0.056 0.000 1.405 19 H HN 0.346 nan 8.280 nan 0.000 0.463 20 L N 3.164 124.425 121.223 0.064 0.000 2.264 20 L HA 0.612 4.958 4.340 0.011 0.000 0.289 20 L C -0.250 176.596 176.870 -0.040 0.000 1.044 20 L CA -0.444 54.371 54.840 -0.042 0.000 0.807 20 L CB 0.406 42.327 42.059 -0.230 0.000 1.192 20 L HN 0.667 nan 8.230 nan 0.000 0.425 21 A N 3.462 126.260 122.820 -0.036 0.000 2.305 21 A HA 0.817 5.144 4.320 0.011 0.000 0.322 21 A C -0.078 177.477 177.584 -0.048 0.000 1.187 21 A CA 0.058 52.077 52.037 -0.031 0.000 0.825 21 A CB 0.704 19.692 19.000 -0.021 0.000 1.164 21 A HN 0.787 nan 8.150 nan 0.000 0.498 22 T N -1.568 112.963 114.554 -0.038 0.000 2.864 22 T HA 0.736 5.093 4.350 0.011 0.000 0.289 22 T C -0.749 173.931 174.700 -0.032 0.000 1.082 22 T CA -0.710 61.365 62.100 -0.041 0.000 1.009 22 T CB 1.251 70.098 68.868 -0.036 0.000 1.234 22 T HN 0.700 nan 8.240 nan 0.000 0.526 23 V N 1.164 121.057 119.914 -0.035 0.000 2.540 23 V HA 0.531 4.657 4.120 0.011 0.000 0.302 23 V C 0.306 176.384 176.094 -0.028 0.000 1.035 23 V CA -1.147 61.135 62.300 -0.029 0.000 0.873 23 V CB 1.617 33.422 31.823 -0.030 0.000 0.992 23 V HN 0.833 nan 8.190 nan 0.000 0.428 24 R N 3.919 124.406 120.500 -0.021 0.000 2.679 24 R HA 0.236 4.582 4.340 0.011 0.000 0.269 24 R C -1.637 174.651 176.300 -0.020 0.000 1.076 24 R CA -1.371 54.718 56.100 -0.018 0.000 1.160 24 R CB 0.312 30.605 30.300 -0.012 0.000 1.054 24 R HN 0.426 nan 8.270 nan 0.000 0.507 25 P HA -0.188 nan 4.420 nan 0.000 0.218 25 P C 0.304 177.595 177.300 -0.016 0.000 1.146 25 P CA 1.317 64.405 63.100 -0.019 0.000 0.813 25 P CB 0.067 31.757 31.700 -0.017 0.000 0.778 26 D N -1.767 118.625 120.400 -0.013 0.000 2.349 26 D HA 0.049 4.696 4.640 0.011 0.000 0.224 26 D C 1.384 177.676 176.300 -0.013 0.000 1.029 26 D CA 0.674 54.667 54.000 -0.012 0.000 0.879 26 D CB -0.981 39.814 40.800 -0.009 0.000 0.906 26 D HN 0.214 nan 8.370 nan 0.000 0.528 27 G N -0.002 108.789 108.800 -0.016 0.000 2.157 27 G HA2 -0.244 3.722 3.960 0.011 0.000 0.248 27 G HA3 -0.244 3.722 3.960 0.011 0.000 0.248 27 G C 0.399 175.289 174.900 -0.017 0.000 0.979 27 G CA 0.538 45.628 45.100 -0.017 0.000 0.650 27 G HN 0.827 nan 8.290 nan 0.000 0.529 28 T N -0.642 113.902 114.554 -0.016 0.000 2.929 28 T HA 0.770 5.127 4.350 0.011 0.000 0.284 28 T C -2.369 172.321 174.700 -0.017 0.000 1.014 28 T CA -1.555 60.535 62.100 -0.016 0.000 1.051 28 T CB 3.304 72.164 68.868 -0.013 0.000 1.028 28 T HN 0.153 nan 8.240 nan 0.000 0.485 29 P HA 0.358 nan 4.420 nan 0.000 0.281 29 P C -1.209 176.082 177.300 -0.015 0.000 1.264 29 P CA -0.630 62.459 63.100 -0.019 0.000 0.824 29 P CB 1.029 32.717 31.700 -0.021 0.000 1.092 30 Q N 0.249 120.040 119.800 -0.015 0.000 2.372 30 Q HA 0.646 4.992 4.340 0.011 0.000 0.273 30 Q C -2.106 173.888 176.000 -0.010 0.000 1.078 30 Q CA -0.926 54.871 55.803 -0.011 0.000 0.806 30 Q CB 2.355 31.089 28.738 -0.007 0.000 1.332 30 Q HN 0.295 nan 8.270 nan 0.000 0.435 31 V N 4.034 123.946 119.914 -0.004 0.000 2.851 31 V HA 0.666 4.792 4.120 0.011 0.000 0.307 31 V C -1.937 174.165 176.094 0.014 0.000 1.129 31 V CA -0.423 61.883 62.300 0.009 0.000 0.932 31 V CB 2.371 34.208 31.823 0.024 0.000 1.024 31 V HN 0.964 nan 8.190 nan 0.000 0.426 32 N N 4.093 122.796 118.700 0.005 0.000 2.264 32 N HA 0.686 5.433 4.740 0.011 0.000 0.288 32 N C -0.231 175.236 175.510 -0.072 0.000 1.094 32 N CA -0.107 52.924 53.050 -0.032 0.000 0.817 32 N CB 2.364 40.809 38.487 -0.070 0.000 1.604 32 N HN 0.928 nan 8.380 nan 0.000 0.473 36 F N -0.217 119.912 119.950 0.298 0.000 2.713 36 F HA 0.908 5.440 4.527 0.009 0.000 0.311 36 F C -1.160 174.719 175.800 0.132 0.000 1.141 36 F CA -1.600 56.434 58.000 0.055 0.000 0.939 36 F CB 0.840 39.761 39.000 -0.130 0.000 1.325 36 F HN 0.484 nan 8.300 nan 0.000 0.453 37 A N 1.909 124.863 122.820 0.224 0.000 2.355 37 A HA 0.654 4.981 4.320 0.011 0.000 0.317 37 A C -2.098 175.738 177.584 0.421 0.000 1.094 37 A CA -0.521 51.647 52.037 0.218 0.000 0.764 37 A CB 1.380 20.505 19.000 0.209 0.000 1.230 37 A HN 1.068 nan 8.150 nan 0.000 0.448 38 W N 3.951 125.366 121.300 0.191 0.000 2.600 38 W HA 0.406 5.058 4.660 -0.014 0.000 0.325 38 W C -1.115 175.467 176.519 0.104 0.000 1.034 38 W CA -0.577 56.877 57.345 0.182 0.000 1.226 38 W CB 2.105 31.721 29.460 0.260 0.000 1.379 38 W HN 0.888 nan 8.180 nan 0.000 0.466 39 D N 2.544 122.651 120.400 -0.488 0.000 2.402 39 D HA 0.214 4.861 4.640 0.011 0.000 0.216 39 D C 1.387 177.254 176.300 -0.722 0.000 1.128 39 D CA 0.330 54.057 54.000 -0.456 0.000 0.833 39 D CB 0.305 40.956 40.800 -0.247 0.000 0.971 39 D HN 0.752 nan 8.370 nan 0.000 0.503 40 G N 0.350 108.212 108.800 -1.564 0.000 2.213 40 G HA2 -0.307 3.659 3.960 0.011 0.000 0.236 40 G HA3 -0.307 3.659 3.960 0.011 0.000 0.236 40 G C 0.859 175.208 174.900 -0.918 0.000 0.991 40 G CA 0.389 44.883 45.100 -1.010 0.000 0.629 40 G HN 0.448 nan 8.290 nan 0.000 0.517 41 E N -1.292 118.265 120.200 -1.071 0.000 2.571 41 E HA 0.377 4.734 4.350 0.011 0.000 0.204 41 E C 0.605 177.037 176.600 -0.280 0.000 0.851 41 E CA 0.730 56.857 56.400 -0.455 0.000 1.358 41 E CB 1.348 30.916 29.700 -0.220 0.000 1.327 41 E HN 0.936 nan 8.360 nan 0.000 0.665 42 V N -0.375 119.342 119.914 -0.328 0.000 2.962 42 V HA 0.560 4.687 4.120 0.011 0.000 0.313 42 V C -0.764 175.462 176.094 0.219 0.000 1.099 42 V CA -1.143 61.194 62.300 0.061 0.000 0.971 42 V CB 1.875 33.719 31.823 0.034 0.000 1.028 42 V HN 0.008 nan 8.190 nan 0.000 0.430 43 L N 2.922 124.369 121.223 0.373 0.000 2.325 43 L HA 0.695 5.042 4.340 0.011 0.000 0.279 43 L C 0.330 177.239 176.870 0.065 0.000 1.054 43 L CA -0.444 54.561 54.840 0.275 0.000 0.804 43 L CB 1.414 43.605 42.059 0.220 0.000 1.200 43 L HN 0.676 nan 8.230 nan 0.000 0.436 44 R N 2.319 122.778 120.500 -0.068 0.000 2.686 44 R HA 0.680 5.026 4.340 0.011 0.000 0.286 44 R C -1.557 174.671 176.300 -0.120 0.000 0.969 44 R CA -0.623 55.455 56.100 -0.037 0.000 0.898 44 R CB 2.100 32.398 30.300 -0.004 0.000 1.183 44 R HN 0.292 nan 8.270 nan 0.000 0.456 45 F N -0.697 119.495 119.950 0.403 0.000 2.593 45 F HA 0.380 4.913 4.527 0.011 0.000 0.320 45 F C 0.575 176.753 175.800 0.629 0.000 1.060 45 F CA -0.911 57.416 58.000 0.546 0.000 0.940 45 F CB 2.261 41.574 39.000 0.521 0.000 1.268 45 F HN 0.214 nan 8.300 nan 0.000 0.475 46 T N 0.543 115.593 114.554 0.827 0.000 2.795 46 T HA 0.593 4.950 4.350 0.011 0.000 0.282 46 T C -1.176 173.827 174.700 0.504 0.000 0.980 46 T CA -0.138 62.375 62.100 0.688 0.000 1.012 46 T CB -0.006 69.248 68.868 0.643 0.000 0.936 46 T HN 0.598 nan 8.240 nan 0.000 0.457 47 H N 0.780 120.029 119.070 0.299 0.000 2.949 47 H HA 0.628 5.190 4.556 0.010 0.000 0.356 47 H C 0.089 175.491 175.328 0.123 0.000 1.212 47 H CA -0.489 55.678 56.048 0.198 0.000 1.136 47 H CB 1.928 31.813 29.762 0.206 0.000 1.869 47 H HN 0.745 nan 8.280 nan 0.000 0.556 48 T N -2.547 112.108 114.554 0.169 0.000 2.950 48 T HA 0.262 4.618 4.350 0.011 0.000 0.288 48 T C 1.015 175.608 174.700 -0.178 0.000 1.035 48 T CA -0.162 61.944 62.100 0.009 0.000 1.028 48 T CB 1.155 70.013 68.868 -0.017 0.000 1.109 48 T HN 0.706 nan 8.240 nan 0.000 0.514 49 T N -1.146 113.156 114.554 -0.420 0.000 3.160 49 T HA 0.157 4.514 4.350 0.011 0.000 0.257 49 T C 1.116 175.551 174.700 -0.442 0.000 1.147 49 T CA -0.031 61.480 62.100 -0.981 0.000 1.064 49 T CB -0.188 68.221 68.868 -0.765 0.000 0.949 49 T HN 0.530 nan 8.240 nan 0.000 0.526 50 K N 0.492 120.789 120.400 -0.171 0.000 2.354 50 K HA 0.265 4.592 4.320 0.011 0.000 0.194 50 K C 0.779 177.391 176.600 0.021 0.000 1.038 50 K CA 0.057 56.315 56.287 -0.050 0.000 1.052 50 K CB 0.517 32.991 32.500 -0.043 0.000 0.861 50 K HN 0.375 nan 8.250 nan 0.000 0.535 51 R N 0.666 121.199 120.500 0.055 0.000 2.691 51 R HA 0.174 4.521 4.340 0.011 0.000 0.259 51 R C 1.167 177.547 176.300 0.132 0.000 1.048 51 R CA -0.448 55.700 56.100 0.081 0.000 1.086 51 R CB 0.461 30.801 30.300 0.066 0.000 1.166 51 R HN -0.128 nan 8.270 nan 0.000 0.526 52 Q N 1.557 121.411 119.800 0.090 0.000 2.124 52 Q HA -0.134 4.213 4.340 0.011 0.000 0.202 52 Q C 1.207 177.267 176.000 0.099 0.000 0.977 52 Q CA 1.944 57.795 55.803 0.081 0.000 0.850 52 Q CB 0.025 28.789 28.738 0.043 0.000 0.901 52 Q HN 0.516 nan 8.270 nan 0.000 0.429 53 K N -1.084 119.390 120.400 0.123 0.000 2.063 53 K HA -0.215 4.112 4.320 0.011 0.000 0.208 53 K C 2.040 178.752 176.600 0.187 0.000 1.048 53 K CA 1.554 57.931 56.287 0.150 0.000 0.928 53 K CB -0.496 32.123 32.500 0.198 0.000 0.713 53 K HN 0.287 nan 8.250 nan 0.000 0.442 54 Y N 2.086 122.460 120.300 0.124 0.000 2.145 54 Y HA -0.177 4.379 4.550 0.011 0.000 0.286 54 Y C 2.109 178.015 175.900 0.010 0.000 1.145 54 Y CA 1.383 59.515 58.100 0.052 0.000 1.148 54 Y CB 0.022 38.526 38.460 0.075 0.000 0.981 54 Y HN -0.103 nan 8.280 nan 0.000 0.507 55 R N 0.143 120.698 120.500 0.090 0.000 2.105 55 R HA -0.186 4.161 4.340 0.011 0.000 0.239 55 R C 1.847 178.093 176.300 -0.091 0.000 1.135 55 R CA 1.397 57.481 56.100 -0.028 0.000 0.967 55 R CB -0.462 29.874 30.300 0.061 0.000 0.861 55 R HN 0.421 nan 8.270 nan 0.000 0.442 56 N N 1.233 119.903 118.700 -0.050 0.000 2.069 56 N HA -0.166 4.581 4.740 0.011 0.000 0.191 56 N C 1.940 177.386 175.510 -0.106 0.000 1.031 56 N CA 1.654 54.669 53.050 -0.059 0.000 0.852 56 N CB -0.312 38.157 38.487 -0.030 0.000 1.018 56 N HN 0.398 nan 8.380 nan 0.000 0.423 57 I N -1.668 118.810 120.570 -0.154 0.000 2.546 57 I HA -0.009 4.167 4.170 0.011 0.000 0.255 57 I C 1.548 177.531 176.117 -0.223 0.000 1.163 57 I CA 1.083 62.274 61.300 -0.182 0.000 1.457 57 I CB -0.117 37.759 38.000 -0.207 0.000 1.092 57 I HN -0.186 nan 8.210 nan 0.000 0.434 58 K N 1.952 122.160 120.400 -0.319 0.000 2.148 58 K HA 0.035 4.361 4.320 0.011 0.000 0.204 58 K C 2.153 178.658 176.600 -0.157 0.000 1.050 58 K CA 1.596 57.712 56.287 -0.285 0.000 0.942 58 K CB -0.324 31.953 32.500 -0.371 0.000 0.724 58 K HN 0.549 nan 8.250 nan 0.000 0.446 59 A N 0.629 123.374 122.820 -0.125 0.000 2.095 59 A HA 0.007 4.334 4.320 0.011 0.000 0.212 59 A C 0.623 178.166 177.584 -0.068 0.000 1.162 59 A CA 0.268 52.257 52.037 -0.079 0.000 0.753 59 A CB 0.099 19.063 19.000 -0.060 0.000 0.840 59 A HN 0.224 nan 8.150 nan 0.000 0.468 60 N N -0.585 118.069 118.700 -0.077 0.000 2.571 60 N HA 0.220 4.967 4.740 0.011 0.000 0.286 60 N C -2.880 172.587 175.510 -0.072 0.000 1.138 60 N CA -1.464 51.548 53.050 -0.063 0.000 0.859 60 N CB 1.897 40.353 38.487 -0.051 0.000 1.414 60 N HN -0.098 nan 8.380 nan 0.000 0.529 61 P HA 0.104 nan 4.420 nan 0.000 0.245 61 P C -0.017 177.249 177.300 -0.057 0.000 1.212 61 P CA 0.141 63.199 63.100 -0.069 0.000 0.774 61 P CB 0.183 31.849 31.700 -0.057 0.000 0.999 62 A N 0.913 123.702 122.820 -0.052 0.000 2.366 62 A HA 0.487 4.813 4.320 0.011 0.000 0.272 62 A C 0.373 177.925 177.584 -0.053 0.000 1.135 62 A CA -0.267 51.742 52.037 -0.047 0.000 0.804 62 A CB 0.283 19.258 19.000 -0.041 0.000 1.064 62 A HN 0.111 nan 8.150 nan 0.000 0.499 63 V N -1.015 118.867 119.914 -0.053 0.000 3.141 63 V HA 1.036 5.163 4.120 0.011 0.000 0.312 63 V C -0.086 175.975 176.094 -0.056 0.000 1.157 63 V CA -0.227 62.035 62.300 -0.062 0.000 1.041 63 V CB 1.283 33.056 31.823 -0.085 0.000 1.071 63 V HN 1.975 nan 8.190 nan 0.000 0.441 67 V N 6.639 126.661 119.914 0.180 0.000 2.638 67 V HA 0.813 4.940 4.120 0.011 0.000 0.306 67 V C -0.846 175.393 176.094 0.242 0.000 1.052 67 V CA -0.643 61.807 62.300 0.251 0.000 0.885 67 V CB 1.593 33.554 31.823 0.231 0.000 0.999 67 V HN 0.931 nan 8.190 nan 0.000 0.424 68 I N 4.705 125.420 120.570 0.241 0.000 2.569 68 I HA 0.488 4.664 4.170 0.011 0.000 0.296 68 I C -0.342 175.898 176.117 0.205 0.000 1.028 68 I CA -0.632 60.798 61.300 0.217 0.000 1.082 68 I CB 1.820 39.898 38.000 0.129 0.000 1.264 68 I HN 0.736 nan 8.210 nan 0.000 0.429 69 D N 8.616 129.130 120.400 0.191 0.000 2.458 69 D HA 0.064 4.711 4.640 0.011 0.000 0.243 69 D C -1.727 174.656 176.300 0.138 0.000 1.146 69 D CA -1.169 52.921 54.000 0.150 0.000 0.877 69 D CB 1.651 42.528 40.800 0.128 0.000 1.176 69 D HN 0.331 nan 8.370 nan 0.000 0.461 70 P HA -0.039 nan 4.420 nan 0.000 0.229 70 P C 0.168 177.526 177.300 0.097 0.000 1.160 70 P CA 0.755 63.928 63.100 0.121 0.000 0.777 70 P CB 0.619 32.395 31.700 0.126 0.000 0.814 71 D N -1.638 118.817 120.400 0.091 0.000 2.455 71 D HA 0.030 4.676 4.640 0.011 0.000 0.228 71 D C 0.370 176.726 176.300 0.093 0.000 1.070 71 D CA 0.448 54.495 54.000 0.079 0.000 0.881 71 D CB -0.039 40.798 40.800 0.061 0.000 1.087 71 D HN 0.119 nan 8.370 nan 0.000 0.498 72 N N 1.516 120.282 118.700 0.111 0.000 2.573 72 N HA 0.154 4.900 4.740 0.011 0.000 0.262 72 N C -2.190 173.439 175.510 0.199 0.000 1.029 72 N CA -1.878 51.265 53.050 0.154 0.000 0.882 72 N CB 2.148 40.716 38.487 0.135 0.000 1.204 72 N HN -0.266 nan 8.380 nan 0.000 0.519 73 P HA -0.050 nan 4.420 nan 0.000 0.230 73 P C 0.474 177.859 177.300 0.142 0.000 1.158 73 P CA 0.790 63.965 63.100 0.124 0.000 0.769 73 P CB 0.055 31.763 31.700 0.014 0.000 0.807 74 Y N 0.007 120.406 120.300 0.165 0.000 2.561 74 Y HA 0.048 4.603 4.550 0.009 0.000 0.291 74 Y C 1.635 177.661 175.900 0.209 0.000 1.141 74 Y CA 0.300 58.525 58.100 0.207 0.000 1.303 74 Y CB -0.264 38.269 38.460 0.122 0.000 1.015 74 Y HN -0.138 nan 8.280 nan 0.000 0.547 75 R N 1.334 122.016 120.500 0.304 0.000 2.229 75 R HA 0.364 4.710 4.340 0.011 0.000 0.332 75 R C -1.555 174.910 176.300 0.275 0.000 0.989 75 R CA -0.398 55.825 56.100 0.205 0.000 0.842 75 R CB 0.257 30.633 30.300 0.125 0.000 1.119 75 R HN 0.150 nan 8.270 nan 0.000 0.456 76 Y N 1.945 122.377 120.300 0.220 0.000 2.689 76 Y HA 0.678 5.238 4.550 0.017 0.000 0.333 76 Y C -2.218 173.767 175.900 0.141 0.000 1.208 76 Y CA -1.568 56.620 58.100 0.146 0.000 1.055 76 Y CB 1.195 39.697 38.460 0.070 0.000 1.304 76 Y HN 0.376 nan 8.280 nan 0.000 0.455 77 L N 1.480 122.919 121.223 0.359 0.000 2.543 77 L HA 0.555 4.902 4.340 0.011 0.000 0.265 77 L C -1.713 175.285 176.870 0.213 0.000 0.945 77 L CA -0.507 54.454 54.840 0.202 0.000 0.869 77 L CB 2.425 44.566 42.059 0.138 0.000 1.294 77 L HN 0.826 nan 8.230 nan 0.000 0.405 78 E N 4.114 124.426 120.200 0.186 0.000 2.145 78 E HA 0.617 4.974 4.350 0.011 0.000 0.270 78 E C -1.277 175.342 176.600 0.031 0.000 0.906 78 E CA -0.750 55.710 56.400 0.099 0.000 0.761 78 E CB 2.385 32.140 29.700 0.091 0.000 1.116 78 E HN 0.359 nan 8.360 nan 0.000 0.408 79 V N 3.977 123.861 119.914 -0.049 0.000 2.378 79 V HA 0.374 4.501 4.120 0.011 0.000 0.288 79 V C -0.037 175.940 176.094 -0.196 0.000 1.016 79 V CA -0.802 61.365 62.300 -0.221 0.000 0.840 79 V CB 1.155 32.853 31.823 -0.209 0.000 0.994 79 V HN 0.594 nan 8.190 nan 0.000 0.431 80 R N 2.395 122.749 120.500 -0.243 0.000 2.536 80 R HA 0.851 5.197 4.340 0.011 0.000 0.279 80 R C 0.396 176.594 176.300 -0.170 0.000 1.001 80 R CA -0.086 55.919 56.100 -0.157 0.000 1.027 80 R CB 1.894 32.122 30.300 -0.119 0.000 1.096 80 R HN 0.954 nan 8.270 nan 0.000 0.502 81 G N 0.929 109.672 108.800 -0.094 0.000 2.488 81 G HA2 0.459 4.426 3.960 0.011 0.000 0.301 81 G HA3 0.459 4.426 3.960 0.011 0.000 0.301 81 G C -1.861 173.021 174.900 -0.029 0.000 1.339 81 G CA -0.805 44.259 45.100 -0.060 0.000 0.803 81 G HN 0.322 nan 8.290 nan 0.000 0.482 82 L N 0.390 121.609 121.223 -0.006 0.000 2.386 82 L HA 0.522 4.869 4.340 0.011 0.000 0.271 82 L C 0.004 176.881 176.870 0.011 0.000 0.993 82 L CA -1.195 53.640 54.840 -0.007 0.000 0.819 82 L CB 2.299 44.352 42.059 -0.010 0.000 1.294 82 L HN 0.310 nan 8.230 nan 0.000 0.414 83 V N 2.480 122.390 119.914 -0.007 0.000 2.485 83 V HA -0.022 4.105 4.120 0.011 0.000 0.287 83 V C 1.060 177.151 176.094 -0.005 0.000 1.022 83 V CA 0.312 62.611 62.300 -0.003 0.000 1.067 83 V CB 0.694 32.489 31.823 -0.047 0.000 0.967 83 V HN 0.988 nan 8.190 nan 0.000 0.479 84 E N 2.204 122.411 120.200 0.012 0.000 2.490 84 E HA 0.238 4.595 4.350 0.011 0.000 0.209 84 E C -0.023 176.577 176.600 0.001 0.000 0.971 84 E CA -0.299 56.104 56.400 0.005 0.000 0.988 84 E CB 0.895 30.603 29.700 0.014 0.000 1.029 84 E HN 0.603 nan 8.360 nan 0.000 0.496 85 D N 0.165 120.566 120.400 0.003 0.000 2.609 85 D HA 0.447 5.093 4.640 0.011 0.000 0.239 85 D C -1.590 174.711 176.300 0.001 0.000 1.229 85 D CA -0.645 53.355 54.000 -0.001 0.000 0.808 85 D CB 2.064 42.861 40.800 -0.005 0.000 1.448 85 D HN 0.105 nan 8.370 nan 0.000 0.433 86 I N 1.728 122.304 120.570 0.010 0.000 2.500 86 I HA 0.330 4.506 4.170 0.011 0.000 0.286 86 I C -0.804 175.333 176.117 0.033 0.000 1.063 86 I CA -0.884 60.437 61.300 0.034 0.000 1.062 86 I CB 2.117 40.163 38.000 0.076 0.000 1.223 86 I HN 0.022 nan 8.210 nan 0.000 0.435 87 V N 7.619 127.542 119.914 0.014 0.000 2.409 87 V HA 0.378 4.505 4.120 0.011 0.000 0.291 87 V C -2.256 173.851 176.094 0.022 0.000 1.020 87 V CA -1.992 60.310 62.300 0.005 0.000 0.848 87 V CB 1.723 33.528 31.823 -0.031 0.000 0.990 87 V HN 0.507 nan 8.190 nan 0.000 0.430 88 P HA 0.095 nan 4.420 nan 0.000 0.265 88 P C -0.495 176.835 177.300 0.050 0.000 1.193 88 P CA 0.232 63.355 63.100 0.038 0.000 0.765 88 P CB 0.452 32.169 31.700 0.029 0.000 0.823 89 D N 3.445 123.888 120.400 0.072 0.000 2.886 89 D HA 0.152 4.799 4.640 0.011 0.000 0.355 89 D C -1.550 174.801 176.300 0.084 0.000 1.274 89 D CA -1.907 52.157 54.000 0.107 0.000 0.836 89 D CB 0.105 41.019 40.800 0.190 0.000 1.109 89 D HN 0.143 nan 8.370 nan 0.000 0.488 90 P HA -0.104 nan 4.420 nan 0.000 0.226 90 P C 1.155 178.471 177.300 0.026 0.000 1.153 90 P CA 0.973 64.091 63.100 0.029 0.000 0.777 90 P CB 0.006 31.717 31.700 0.019 0.000 0.794 91 T N -5.328 109.250 114.554 0.041 0.000 3.100 91 T HA 0.291 4.648 4.350 0.011 0.000 0.253 91 T C 1.594 176.320 174.700 0.042 0.000 1.118 91 T CA 0.696 62.818 62.100 0.036 0.000 1.058 91 T CB -0.980 67.914 68.868 0.042 0.000 0.953 91 T HN 0.204 nan 8.240 nan 0.000 0.515 92 G N 0.886 109.728 108.800 0.070 0.000 2.155 92 G HA2 -0.230 3.737 3.960 0.011 0.000 0.257 92 G HA3 -0.230 3.737 3.960 0.011 0.000 0.257 92 G C 1.163 176.163 174.900 0.167 0.000 0.983 92 G CA 0.323 45.480 45.100 0.094 0.000 0.676 92 G HN 1.075 nan 8.290 nan 0.000 0.528 93 A N -0.343 122.565 122.820 0.148 0.000 1.908 93 A HA 0.199 4.526 4.320 0.011 0.000 0.218 93 A C 1.973 179.656 177.584 0.166 0.000 1.181 93 A CA 2.179 54.297 52.037 0.135 0.000 0.627 93 A CB -0.416 18.651 19.000 0.112 0.000 0.818 93 A HN 1.263 nan 8.150 nan 0.000 0.445 94 F N -0.972 119.050 119.950 0.120 0.000 2.113 94 F HA -0.144 4.389 4.527 0.009 0.000 0.297 94 F C 2.094 177.991 175.800 0.161 0.000 1.103 94 F CA 1.670 59.741 58.000 0.117 0.000 1.248 94 F CB -0.649 38.425 39.000 0.123 0.000 0.999 94 F HN 0.370 nan 8.300 nan 0.000 0.475 95 Y N 0.962 121.283 120.300 0.035 0.000 2.102 95 Y HA -0.292 4.265 4.550 0.012 0.000 0.280 95 Y C 2.011 177.836 175.900 -0.126 0.000 1.178 95 Y CA 2.221 60.332 58.100 0.019 0.000 1.146 95 Y CB -0.680 37.882 38.460 0.169 0.000 0.968 95 Y HN 0.151 nan 8.280 nan 0.000 0.504 96 L N -0.188 121.126 121.223 0.150 0.000 2.141 96 L HA -0.197 4.150 4.340 0.011 0.000 0.209 96 L C 2.419 179.168 176.870 -0.202 0.000 1.094 96 L CA 1.416 56.263 54.840 0.012 0.000 0.763 96 L CB -0.504 41.602 42.059 0.079 0.000 0.908 96 L HN 0.171 nan 8.230 nan 0.000 0.437 97 K N 0.215 120.466 120.400 -0.248 0.000 2.097 97 K HA -0.161 4.166 4.320 0.011 0.000 0.206 97 K C 2.101 178.415 176.600 -0.476 0.000 1.049 97 K CA 1.160 57.259 56.287 -0.314 0.000 0.933 97 K CB -0.161 32.180 32.500 -0.264 0.000 0.717 97 K HN 0.261 nan 8.250 nan 0.000 0.442 98 L N 0.870 121.668 121.223 -0.708 0.000 2.017 98 L HA -0.214 4.132 4.340 0.011 0.000 0.208 98 L C 2.317 178.524 176.870 -1.105 0.000 1.073 98 L CA 1.232 55.585 54.840 -0.811 0.000 0.745 98 L CB -0.527 41.072 42.059 -0.767 0.000 0.894 98 L HN 0.268 nan 8.230 nan 0.000 0.432 99 N N 0.230 118.191 118.700 -1.233 0.000 2.104 99 N HA -0.273 4.474 4.740 0.011 0.000 0.190 99 N C 1.543 176.734 175.510 -0.532 0.000 1.024 99 N CA 1.808 54.221 53.050 -1.061 0.000 0.853 99 N CB -0.058 38.101 38.487 -0.546 0.000 1.008 99 N HN 0.211 nan 8.380 nan 0.000 0.424 100 D N -0.182 119.985 120.400 -0.389 0.000 2.117 100 D HA -0.137 4.510 4.640 0.011 0.000 0.197 100 D C 2.020 178.157 176.300 -0.272 0.000 0.987 100 D CA 0.858 54.705 54.000 -0.255 0.000 0.829 100 D CB -0.153 40.528 40.800 -0.197 0.000 0.961 100 D HN 0.232 nan 8.370 nan 0.000 0.460 101 R N -1.348 118.950 120.500 -0.336 0.000 2.127 101 R HA -0.175 4.172 4.340 0.011 0.000 0.238 101 R C 1.233 177.229 176.300 -0.506 0.000 1.134 101 R CA 1.245 57.115 56.100 -0.383 0.000 0.975 101 R CB -0.223 29.834 30.300 -0.406 0.000 0.865 101 R HN 0.322 nan 8.270 nan 0.000 0.447 102 Y N 0.539 120.538 120.300 -0.502 0.000 2.457 102 Y HA 0.135 4.692 4.550 0.012 0.000 0.263 102 Y C -0.073 175.677 175.900 -0.250 0.000 1.164 102 Y CA -0.136 57.718 58.100 -0.411 0.000 1.274 102 Y CB 0.531 38.646 38.460 -0.575 0.000 1.097 102 Y HN 0.082 nan 8.280 nan 0.000 0.523 103 D N 0.747 121.065 120.400 -0.136 0.000 2.686 103 D HA -0.158 4.489 4.640 0.011 0.000 0.235 103 D C 0.701 176.988 176.300 -0.022 0.000 1.160 103 D CA 1.093 55.045 54.000 -0.081 0.000 0.645 103 D CB -0.783 39.977 40.800 -0.067 0.000 1.039 103 D HN 0.495 nan 8.370 nan 0.000 0.423 104 G N 0.290 109.072 108.800 -0.032 0.000 2.580 104 G HA2 0.420 4.387 3.960 0.011 0.000 0.278 104 G HA3 0.420 4.387 3.960 0.011 0.000 0.278 104 G C -1.250 173.689 174.900 0.065 0.000 1.212 104 G CA -0.781 44.357 45.100 0.064 0.000 0.939 104 G HN -0.064 nan 8.290 nan 0.000 0.513 105 P HA 0.074 nan 4.420 nan 0.000 0.245 105 P C 0.592 177.964 177.300 0.120 0.000 1.206 105 P CA 0.319 63.477 63.100 0.098 0.000 0.781 105 P CB 0.256 32.014 31.700 0.098 0.000 0.994 106 L N 1.134 122.463 121.223 0.176 0.000 2.536 106 L HA 0.191 4.537 4.340 0.011 0.000 0.242 106 L C 1.175 178.173 176.870 0.214 0.000 1.280 106 L CA -0.027 54.962 54.840 0.250 0.000 1.221 106 L CB -0.512 41.800 42.059 0.422 0.000 1.449 106 L HN -0.042 nan 8.230 nan 0.000 0.405 107 T N -4.052 110.579 114.554 0.128 0.000 3.107 107 T HA 0.159 4.516 4.350 0.011 0.000 0.249 107 T C 0.564 175.315 174.700 0.085 0.000 1.096 107 T CA -0.120 62.028 62.100 0.080 0.000 1.012 107 T CB 0.158 69.049 68.868 0.039 0.000 0.977 107 T HN 0.254 nan 8.240 nan 0.000 0.527 108 E N 2.167 122.430 120.200 0.105 0.000 2.221 108 E HA 0.497 4.854 4.350 0.011 0.000 0.268 108 E C -2.736 173.904 176.600 0.066 0.000 0.933 108 E CA -2.686 53.755 56.400 0.069 0.000 0.809 108 E CB 0.958 30.684 29.700 0.044 0.000 1.190 108 E HN 0.080 nan 8.360 nan 0.000 0.406 109 P HA 0.096 nan 4.420 nan 0.000 0.269 109 P C -2.414 174.803 177.300 -0.138 0.000 1.209 109 P CA -1.047 62.020 63.100 -0.054 0.000 0.776 109 P CB -0.340 31.340 31.700 -0.033 0.000 0.876 110 P HA 0.089 nan 4.420 nan 0.000 0.274 110 P C 0.629 177.827 177.300 -0.169 0.000 1.231 110 P CA -0.226 62.684 63.100 -0.317 0.000 0.790 110 P CB 0.607 31.933 31.700 -0.623 0.000 0.951 111 A N 2.708 125.465 122.820 -0.106 0.000 2.032 111 A HA -0.206 4.121 4.320 0.011 0.000 0.221 111 A C 1.308 178.850 177.584 -0.069 0.000 1.165 111 A CA 2.057 54.054 52.037 -0.068 0.000 0.645 111 A CB -1.214 17.760 19.000 -0.044 0.000 0.807 111 A HN 0.666 nan 8.150 nan 0.000 0.453 112 D N -0.110 120.236 120.400 -0.089 0.000 2.325 112 D HA -0.044 4.603 4.640 0.011 0.000 0.225 112 D C 1.298 177.554 176.300 -0.073 0.000 1.096 112 D CA 0.542 54.500 54.000 -0.070 0.000 0.844 112 D CB -0.472 40.292 40.800 -0.059 0.000 0.925 112 D HN 0.678 nan 8.370 nan 0.000 0.513 113 K N 0.602 120.948 120.400 -0.090 0.000 2.160 113 K HA -0.195 4.131 4.320 0.011 0.000 0.206 113 K C 1.966 178.547 176.600 -0.030 0.000 1.047 113 K CA 1.462 57.707 56.287 -0.071 0.000 0.930 113 K CB -0.499 31.958 32.500 -0.072 0.000 0.720 113 K HN 0.084 nan 8.250 nan 0.000 0.450 114 A N 1.831 124.634 122.820 -0.030 0.000 2.024 114 A HA -0.159 4.167 4.320 0.011 0.000 0.220 114 A C 1.185 178.755 177.584 -0.024 0.000 1.164 114 A CA 1.794 53.819 52.037 -0.020 0.000 0.643 114 A CB -0.248 18.739 19.000 -0.020 0.000 0.806 114 A HN 0.437 nan 8.150 nan 0.000 0.451 115 D N -0.853 119.527 120.400 -0.035 0.000 2.363 115 D HA 0.073 4.720 4.640 0.011 0.000 0.214 115 D C 0.234 176.508 176.300 -0.043 0.000 1.093 115 D CA -0.041 53.926 54.000 -0.055 0.000 0.837 115 D CB 0.093 40.851 40.800 -0.070 0.000 0.948 115 D HN 0.188 nan 8.370 nan 0.000 0.507 116 R N 1.113 121.615 120.500 0.003 0.000 2.490 116 R HA 0.319 4.666 4.340 0.011 0.000 0.280 116 R C 0.290 176.641 176.300 0.085 0.000 1.077 116 R CA -0.169 55.972 56.100 0.068 0.000 1.065 116 R CB 1.528 31.888 30.300 0.101 0.000 1.003 116 R HN -0.057 nan 8.270 nan 0.000 0.470 117 V N -0.279 119.718 119.914 0.138 0.000 3.130 117 V HA 0.623 4.750 4.120 0.011 0.000 0.310 117 V C -0.090 176.109 176.094 0.173 0.000 1.158 117 V CA -1.163 61.213 62.300 0.127 0.000 1.029 117 V CB 2.317 34.205 31.823 0.108 0.000 1.057 117 V HN 0.563 nan 8.190 nan 0.000 0.436 118 I N 3.076 123.677 120.570 0.050 0.000 2.339 118 I HA 0.449 4.626 4.170 0.011 0.000 0.290 118 I C -0.722 175.384 176.117 -0.018 0.000 0.994 118 I CA -0.539 60.697 61.300 -0.108 0.000 1.191 118 I CB 1.509 39.246 38.000 -0.438 0.000 1.343 118 I HN 0.393 nan 8.210 nan 0.000 0.458 119 I N 7.241 127.867 120.570 0.093 0.000 2.315 119 I HA 0.289 4.465 4.170 0.011 0.000 0.291 119 I C 0.011 176.225 176.117 0.162 0.000 1.006 119 I CA -0.566 60.792 61.300 0.097 0.000 1.265 119 I CB 1.472 39.481 38.000 0.014 0.000 1.387 119 I HN 0.184 nan 8.210 nan 0.000 0.475 120 V N 7.551 127.518 119.914 0.089 0.000 2.384 120 V HA 0.417 4.544 4.120 0.011 0.000 0.287 120 V C 0.098 176.267 176.094 0.126 0.000 1.020 120 V CA -0.671 61.682 62.300 0.089 0.000 0.850 120 V CB 2.135 33.969 31.823 0.017 0.000 0.987 120 V HN 0.430 nan 8.190 nan 0.000 0.436 121 V N 5.574 125.607 119.914 0.200 0.000 2.448 121 V HA 0.508 4.635 4.120 0.011 0.000 0.295 121 V C 0.091 176.289 176.094 0.174 0.000 1.025 121 V CA -0.767 61.649 62.300 0.194 0.000 0.859 121 V CB 1.886 33.897 31.823 0.313 0.000 0.988 121 V HN 0.873 nan 8.190 nan 0.000 0.431 122 R N 5.989 126.558 120.500 0.115 0.000 2.229 122 R HA 0.447 4.794 4.340 0.011 0.000 0.328 122 R C -2.653 173.697 176.300 0.082 0.000 1.009 122 R CA -1.776 54.392 56.100 0.114 0.000 0.864 122 R CB 1.476 31.820 30.300 0.073 0.000 1.085 122 R HN 0.417 nan 8.270 nan 0.000 0.453 123 P HA -0.005 nan 4.420 nan 0.000 0.266 123 P C -0.044 177.204 177.300 -0.086 0.000 1.195 123 P CA 0.190 63.240 63.100 -0.082 0.000 0.768 123 P CB 1.099 32.699 31.700 -0.167 0.000 0.838 124 T N -0.617 113.838 114.554 -0.165 0.000 2.971 124 T HA 0.578 4.934 4.350 0.011 0.000 0.252 124 T C 0.358 174.976 174.700 -0.137 0.000 1.022 124 T CA 0.071 62.110 62.100 -0.101 0.000 0.980 124 T CB 0.255 69.082 68.868 -0.067 0.000 1.044 124 T HN 0.507 nan 8.240 nan 0.000 0.501 125 A N 0.349 122.986 122.820 -0.306 0.000 2.605 125 A HA 0.693 5.019 4.320 0.011 0.000 0.294 125 A C -2.059 175.221 177.584 -0.507 0.000 1.062 125 A CA -0.971 50.923 52.037 -0.238 0.000 0.682 125 A CB 0.886 19.819 19.000 -0.111 0.000 1.278 125 A HN 0.249 nan 8.150 nan 0.000 0.410 126 F N 0.512 120.447 119.950 -0.026 0.000 2.551 126 F HA 0.802 5.356 4.527 0.045 0.000 0.316 126 F C 0.573 176.333 175.800 -0.066 0.000 1.089 126 F CA -0.421 57.546 58.000 -0.055 0.000 0.915 126 F CB 2.726 41.680 39.000 -0.076 0.000 1.186 126 F HN 0.555 nan 8.300 nan 0.000 0.456 127 S N 1.147 116.917 115.700 0.118 0.000 2.548 127 S HA 0.578 5.055 4.470 0.011 0.000 0.276 127 S C -0.599 173.985 174.600 -0.027 0.000 1.129 127 S CA -0.804 57.417 58.200 0.034 0.000 0.931 127 S CB 1.118 64.354 63.200 0.059 0.000 1.068 127 S HN 0.677 nan 8.310 nan 0.000 0.480 128 K N 2.727 122.987 120.400 -0.233 0.000 2.564 128 K HA 0.367 4.693 4.320 0.011 0.000 0.201 128 K C 0.104 176.344 176.600 -0.601 0.000 1.086 128 K CA -0.309 55.617 56.287 -0.601 0.000 1.062 128 K CB 0.113 31.950 32.500 -1.105 0.000 0.849 128 K HN 0.640 nan 8.250 nan 0.000 0.529 129 Q N 0.000 119.708 119.800 -0.153 0.000 2.315 129 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 129 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 129 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 129 Q HN 0.000 nan 8.270 nan 0.000 0.481