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 1uos_1_B DATA FIRST_RESID 1 DATA SEQUENCE FCcPSHWSSY DRYcYKVFKQ EMTWADAEKF cTQQHTGSHL VSFHSTEEVD DATA SEQUENCE FVVKMTHQSL KSTFFWIGAN NIWNKCNWQW SDGTKPEYKE WHEEFEcLIS DATA SEQUENCE RTFDNQWLSA PcSDTYSFVc KFEA 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.766 175.800 -0.056 0.000 0.967 1 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 1 F CB 0.000 38.964 39.000 -0.061 0.000 1.145 2 C N 0.803 120.199 119.300 0.160 0.000 2.335 2 C HA 0.725 5.186 4.460 0.002 0.000 0.363 2 C C 0.073 175.100 174.990 0.062 0.000 1.198 2 C CA -0.680 58.386 59.018 0.080 0.000 2.279 2 C CB 1.063 28.832 27.740 0.049 0.000 2.334 2 C HN 0.844 nan 8.230 nan 0.000 0.559 3 c N 2.043 120.658 118.600 0.026 0.000 2.364 3 c HA 0.515 5.087 4.570 0.002 0.000 0.356 3 c C -1.993 172.114 174.090 0.027 0.000 1.201 3 c CA -0.591 55.723 56.329 -0.024 0.000 2.227 3 c CB 0.263 42.770 42.510 -0.004 0.000 2.387 3 c HN 0.728 nan 8.230 nan 0.000 0.546 4 P HA 0.128 nan 4.420 nan 0.000 0.269 4 P C -0.351 177.046 177.300 0.163 0.000 1.217 4 P CA 0.156 63.281 63.100 0.041 0.000 0.783 4 P CB 0.358 32.015 31.700 -0.071 0.000 0.898 5 S N 1.530 117.280 115.700 0.083 0.000 2.568 5 S HA 0.021 4.492 4.470 0.002 0.000 0.282 5 S C 0.278 174.916 174.600 0.063 0.000 1.338 5 S CA 0.254 58.419 58.200 -0.059 0.000 1.045 5 S CB -0.398 62.605 63.200 -0.329 0.000 0.873 5 S HN 0.608 nan 8.310 nan 0.000 0.516 6 H N -1.928 117.272 119.070 0.217 0.000 3.109 6 H HA -0.131 4.426 4.556 0.002 0.000 0.245 6 H C -1.089 174.289 175.328 0.082 0.000 1.187 6 H CA 0.998 57.116 56.048 0.116 0.000 1.136 6 H CB -1.867 27.933 29.762 0.063 0.000 1.243 6 H HN 0.588 nan 8.280 nan 0.000 0.328 7 W N 0.029 121.407 121.300 0.129 0.000 2.844 7 W HA 0.636 5.297 4.660 0.002 0.000 0.340 7 W C -0.032 176.561 176.519 0.124 0.000 1.093 7 W CA -0.298 57.117 57.345 0.117 0.000 1.212 7 W CB 1.405 30.931 29.460 0.110 0.000 1.422 7 W HN -0.098 nan 8.180 nan 0.000 0.515 8 S N 0.961 116.909 115.700 0.414 0.000 2.651 8 S HA 0.684 5.155 4.470 0.002 0.000 0.291 8 S C -0.334 174.551 174.600 0.475 0.000 1.141 8 S CA -0.765 57.684 58.200 0.415 0.000 1.027 8 S CB 1.484 64.954 63.200 0.451 0.000 1.043 8 S HN 0.358 nan 8.310 nan 0.000 0.530 9 S N 1.425 117.349 115.700 0.372 0.000 2.513 9 S HA 0.769 5.240 4.470 0.002 0.000 0.299 9 S C -1.374 173.264 174.600 0.064 0.000 1.087 9 S CA -0.613 57.731 58.200 0.240 0.000 1.012 9 S CB 1.272 64.540 63.200 0.113 0.000 1.044 9 S HN 0.760 nan 8.310 nan 0.000 0.485 10 Y N 1.595 121.827 120.300 -0.112 0.000 2.482 10 Y HA 0.407 4.958 4.550 0.002 0.000 0.334 10 Y C 0.078 175.972 175.900 -0.011 0.000 1.091 10 Y CA 0.154 58.017 58.100 -0.396 0.000 1.027 10 Y CB 1.368 39.030 38.460 -1.329 0.000 1.306 10 Y HN 1.103 nan 8.280 nan 0.000 0.446 11 D N 2.164 122.089 120.400 -0.793 0.000 3.845 11 D HA -0.317 4.324 4.640 0.002 0.000 0.144 11 D C 0.371 176.598 176.300 -0.121 0.000 0.889 11 D CA 2.782 56.542 54.000 -0.400 0.000 1.096 11 D CB -0.420 40.314 40.800 -0.109 0.000 0.515 11 D HN 0.813 nan 8.370 nan 0.000 0.525 12 R N 0.199 120.696 120.500 -0.004 0.000 2.662 12 R HA 0.311 4.652 4.340 0.002 0.000 0.396 12 R C -0.622 175.461 176.300 -0.361 0.000 1.096 12 R CA -0.402 55.600 56.100 -0.163 0.000 1.081 12 R CB 0.063 30.238 30.300 -0.208 0.000 1.382 12 R HN 0.346 nan 8.270 nan 0.000 0.580 13 Y N -0.333 119.909 120.300 -0.097 0.000 2.630 13 Y HA 0.500 5.051 4.550 0.002 0.000 0.337 13 Y C -0.081 175.579 175.900 -0.400 0.000 1.051 13 Y CA -0.881 57.049 58.100 -0.284 0.000 1.121 13 Y CB 1.903 40.188 38.460 -0.293 0.000 1.299 13 Y HN 0.015 nan 8.280 nan 0.000 0.498 14 c N 1.491 119.718 118.600 -0.623 0.000 2.408 14 c HA 0.647 5.218 4.570 0.002 0.000 0.321 14 c C -1.175 172.709 174.090 -0.342 0.000 1.245 14 c CA -1.252 54.756 56.329 -0.535 0.000 1.523 14 c CB -0.550 41.220 42.510 -1.233 0.000 2.178 14 c HN 0.638 nan 8.230 nan 0.000 0.488 15 Y N 0.916 121.437 120.300 0.369 0.000 2.536 15 Y HA 0.709 5.260 4.550 0.002 0.000 0.347 15 Y C 0.053 176.105 175.900 0.255 0.000 1.000 15 Y CA -0.856 57.489 58.100 0.409 0.000 1.051 15 Y CB 1.509 40.196 38.460 0.379 0.000 1.259 15 Y HN 0.553 nan 8.280 nan 0.000 0.468 16 K N 1.552 121.989 120.400 0.061 0.000 2.565 16 K HA 0.536 4.857 4.320 0.002 0.000 0.251 16 K C -2.143 174.207 176.600 -0.416 0.000 0.956 16 K CA -0.710 55.276 56.287 -0.502 0.000 0.809 16 K CB 2.307 33.855 32.500 -1.587 0.000 1.267 16 K HN 0.578 nan 8.250 nan 0.000 0.438 17 V N 5.045 124.668 119.914 -0.485 0.000 2.509 17 V HA 0.591 4.712 4.120 0.002 0.000 0.284 17 V C -1.410 174.260 176.094 -0.706 0.000 1.047 17 V CA -0.149 61.888 62.300 -0.438 0.000 0.952 17 V CB 0.472 32.063 31.823 -0.385 0.000 0.988 17 V HN 0.634 nan 8.190 nan 0.000 0.469 18 F N 5.358 124.984 119.950 -0.540 0.000 2.467 18 F HA 0.567 5.095 4.527 0.003 0.000 0.336 18 F C 1.066 176.491 175.800 -0.625 0.000 1.123 18 F CA -0.630 56.983 58.000 -0.645 0.000 0.964 18 F CB 2.240 40.654 39.000 -0.977 0.000 1.136 18 F HN 0.486 nan 8.300 nan 0.000 0.447 19 K N 0.955 121.210 120.400 -0.242 0.000 2.116 19 K HA -0.036 4.285 4.320 0.002 0.000 0.203 19 K C 0.202 176.727 176.600 -0.126 0.000 1.052 19 K CA 0.510 56.694 56.287 -0.171 0.000 0.952 19 K CB -0.014 32.410 32.500 -0.127 0.000 0.729 19 K HN 0.628 nan 8.250 nan 0.000 0.446 20 Q N 1.806 121.528 119.800 -0.129 0.000 2.348 20 Q HA -0.096 4.245 4.340 0.002 0.000 0.331 20 Q C -0.754 175.262 176.000 0.026 0.000 1.099 20 Q CA 0.934 56.695 55.803 -0.069 0.000 1.021 20 Q CB 0.157 28.819 28.738 -0.127 0.000 1.166 20 Q HN 0.095 nan 8.270 nan 0.000 0.393 21 E N 2.637 122.876 120.200 0.064 0.000 2.115 21 E HA 0.327 4.678 4.350 0.002 0.000 0.282 21 E C -0.512 176.194 176.600 0.175 0.000 0.987 21 E CA -0.092 56.390 56.400 0.136 0.000 0.797 21 E CB 0.694 30.426 29.700 0.054 0.000 1.086 21 E HN 0.466 nan 8.360 nan 0.000 0.397 22 M N 0.845 120.631 119.600 0.309 0.000 2.755 22 M HA 0.317 4.799 4.480 0.002 0.000 0.298 22 M C 0.266 176.799 176.300 0.389 0.000 1.251 22 M CA -1.003 54.432 55.300 0.225 0.000 0.817 22 M CB 2.032 34.676 32.600 0.074 0.000 1.760 22 M HN 0.401 nan 8.290 nan 0.000 0.473 23 T N -2.561 112.131 114.554 0.230 0.000 2.788 23 T HA 0.090 4.441 4.350 0.002 0.000 0.287 23 T C 0.529 175.182 174.700 -0.079 0.000 1.007 23 T CA -0.300 61.961 62.100 0.268 0.000 1.005 23 T CB 0.858 69.793 68.868 0.113 0.000 1.012 23 T HN 0.802 nan 8.240 nan 0.000 0.530 24 W N 1.330 122.244 121.300 -0.643 0.000 2.315 24 W HA -0.079 4.582 4.660 0.001 0.000 0.323 24 W C 2.631 178.799 176.519 -0.585 0.000 1.233 24 W CA 2.535 59.185 57.345 -1.159 0.000 1.267 24 W CB -0.896 27.817 29.460 -1.244 0.000 1.160 24 W HN 0.898 nan 8.180 nan 0.000 0.474 25 A N 0.064 122.822 122.820 -0.103 0.000 1.917 25 A HA -0.280 4.041 4.320 0.002 0.000 0.219 25 A C 1.716 179.132 177.584 -0.280 0.000 1.182 25 A CA 2.363 54.331 52.037 -0.115 0.000 0.633 25 A CB -1.092 17.903 19.000 -0.007 0.000 0.819 25 A HN 0.385 nan 8.150 nan 0.000 0.448 26 D N -0.217 120.039 120.400 -0.241 0.000 2.123 26 D HA 0.010 4.652 4.640 0.002 0.000 0.200 26 D C 2.312 178.402 176.300 -0.350 0.000 0.976 26 D CA 1.423 55.299 54.000 -0.207 0.000 0.831 26 D CB -0.537 40.199 40.800 -0.107 0.000 0.974 26 D HN 0.415 nan 8.370 nan 0.000 0.469 27 A N 1.106 123.560 122.820 -0.610 0.000 1.883 27 A HA -0.251 4.070 4.320 0.002 0.000 0.217 27 A C 2.155 179.245 177.584 -0.824 0.000 1.186 27 A CA 2.146 53.514 52.037 -1.115 0.000 0.624 27 A CB -0.612 17.533 19.000 -1.425 0.000 0.822 27 A HN 0.188 nan 8.150 nan 0.000 0.444 28 E N 0.222 119.925 120.200 -0.828 0.000 2.058 28 E HA -0.231 4.120 4.350 0.002 0.000 0.194 28 E C 1.989 178.393 176.600 -0.326 0.000 0.997 28 E CA 2.063 58.087 56.400 -0.627 0.000 0.801 28 E CB -0.273 28.898 29.700 -0.881 0.000 0.746 28 E HN 0.603 nan 8.360 nan 0.000 0.450 29 K N -0.915 119.325 120.400 -0.267 0.000 2.032 29 K HA -0.178 4.143 4.320 0.002 0.000 0.209 29 K C 2.099 178.623 176.600 -0.126 0.000 1.048 29 K CA 1.522 57.715 56.287 -0.155 0.000 0.927 29 K CB -0.553 31.881 32.500 -0.110 0.000 0.712 29 K HN 0.218 nan 8.250 nan 0.000 0.441 30 F N 1.223 121.019 119.950 -0.257 0.000 2.091 30 F HA -0.329 4.199 4.527 0.002 0.000 0.299 30 F C 2.142 177.826 175.800 -0.194 0.000 1.103 30 F CA 1.735 59.607 58.000 -0.213 0.000 1.228 30 F CB -0.583 38.279 39.000 -0.229 0.000 0.984 30 F HN 0.137 nan 8.300 nan 0.000 0.477 31 c N -0.230 118.347 118.600 -0.038 0.000 2.413 31 c HA -0.199 4.372 4.570 0.002 0.000 0.277 31 c C 2.747 176.766 174.090 -0.118 0.000 1.265 31 c CA 1.816 58.141 56.329 -0.007 0.000 1.752 31 c CB -1.479 41.066 42.510 0.059 0.000 1.998 31 c HN 0.569 nan 8.230 nan 0.000 0.489 32 T N 0.527 114.961 114.554 -0.200 0.000 2.803 32 T HA -0.210 4.141 4.350 0.002 0.000 0.269 32 T C 1.665 176.229 174.700 -0.225 0.000 1.052 32 T CA 1.528 63.478 62.100 -0.251 0.000 1.136 32 T CB -0.266 68.472 68.868 -0.217 0.000 0.864 32 T HN 0.699 nan 8.240 nan 0.000 0.467 33 Q N -0.116 119.529 119.800 -0.259 0.000 2.424 33 Q HA 0.091 4.433 4.340 0.002 0.000 0.204 33 Q C 2.305 178.154 176.000 -0.253 0.000 0.933 33 Q CA 0.344 55.988 55.803 -0.265 0.000 0.929 33 Q CB 0.148 28.703 28.738 -0.304 0.000 1.037 33 Q HN 0.373 nan 8.270 nan 0.000 0.511 34 Q N -0.348 119.316 119.800 -0.226 0.000 2.230 34 Q HA 0.009 4.351 4.340 0.002 0.000 0.202 34 Q C 0.559 176.622 176.000 0.104 0.000 0.963 34 Q CA 1.144 56.941 55.803 -0.010 0.000 0.866 34 Q CB 0.342 29.204 28.738 0.208 0.000 0.931 34 Q HN 0.335 nan 8.270 nan 0.000 0.452 35 H N -1.203 117.755 119.070 -0.186 0.000 2.969 35 H HA 0.084 4.641 4.556 0.002 0.000 0.304 35 H C -1.029 174.010 175.328 -0.482 0.000 1.400 35 H CA 0.025 55.807 56.048 -0.444 0.000 1.182 35 H CB 0.987 30.204 29.762 -0.909 0.000 1.865 35 H HN 0.072 nan 8.280 nan 0.000 0.512 36 T N -0.365 113.814 114.554 -0.625 0.000 2.930 36 T HA 0.377 4.728 4.350 0.002 0.000 0.306 36 T C 1.321 175.918 174.700 -0.172 0.000 1.045 36 T CA 0.633 62.533 62.100 -0.334 0.000 1.134 36 T CB 0.660 69.325 68.868 -0.338 0.000 0.961 36 T HN 1.067 nan 8.240 nan 0.000 0.545 37 G N 1.443 110.178 108.800 -0.107 0.000 2.168 37 G HA2 -0.291 3.671 3.960 0.002 0.000 0.263 37 G HA3 -0.291 3.671 3.960 0.002 0.000 0.263 37 G C 0.257 175.211 174.900 0.091 0.000 0.977 37 G CA 0.303 45.425 45.100 0.037 0.000 0.659 37 G HN 1.216 nan 8.290 nan 0.000 0.533 38 S N 0.362 116.015 115.700 -0.079 0.000 2.565 38 S HA 0.691 5.162 4.470 0.002 0.000 0.274 38 S C 0.125 174.574 174.600 -0.252 0.000 1.309 38 S CA -0.287 57.950 58.200 0.063 0.000 1.043 38 S CB 0.563 63.865 63.200 0.170 0.000 0.939 38 S HN 0.434 nan 8.310 nan 0.000 0.504 39 H N 1.646 120.818 119.070 0.169 0.000 2.933 39 H HA 0.324 4.881 4.556 0.002 0.000 0.310 39 H C -0.705 174.669 175.328 0.076 0.000 1.351 39 H CA -0.740 55.346 56.048 0.064 0.000 1.137 39 H CB 0.593 30.378 29.762 0.037 0.000 1.853 39 H HN 0.461 nan 8.280 nan 0.000 0.539 40 L N 1.749 123.041 121.223 0.116 0.000 2.483 40 L HA 0.027 4.368 4.340 0.002 0.000 0.276 40 L C 0.530 177.445 176.870 0.075 0.000 1.213 40 L CA -0.373 54.504 54.840 0.062 0.000 0.843 40 L CB 0.404 42.390 42.059 -0.121 0.000 1.107 40 L HN 0.274 nan 8.230 nan 0.000 0.487 41 V N 1.193 121.150 119.914 0.071 0.000 2.928 41 V HA 0.119 4.240 4.120 0.002 0.000 0.307 41 V C 0.512 176.400 176.094 -0.343 0.000 1.105 41 V CA -0.337 61.899 62.300 -0.107 0.000 1.223 41 V CB 0.437 32.108 31.823 -0.254 0.000 0.930 41 V HN 0.893 nan 8.190 nan 0.000 0.499 42 S N 2.462 117.901 115.700 -0.434 0.000 2.570 42 S HA 0.846 5.318 4.470 0.002 0.000 0.286 42 S C -1.165 173.059 174.600 -0.627 0.000 1.099 42 S CA -0.768 57.151 58.200 -0.469 0.000 0.913 42 S CB 1.696 64.775 63.200 -0.202 0.000 1.085 42 S HN 0.476 nan 8.310 nan 0.000 0.480 43 F N 0.980 120.759 119.950 -0.285 0.000 2.520 43 F HA 0.500 5.028 4.527 0.002 0.000 0.322 43 F C 0.925 176.497 175.800 -0.380 0.000 1.103 43 F CA -0.831 57.075 58.000 -0.156 0.000 0.926 43 F CB 1.998 41.068 39.000 0.117 0.000 1.154 43 F HN 0.721 nan 8.300 nan 0.000 0.453 44 H N 0.967 120.244 119.070 0.345 0.000 2.885 44 H HA 0.274 4.831 4.556 0.002 0.000 0.254 44 H C -0.503 174.943 175.328 0.196 0.000 1.185 44 H CA 0.002 56.186 56.048 0.227 0.000 1.029 44 H CB 0.950 30.797 29.762 0.142 0.000 1.743 44 H HN 0.545 nan 8.280 nan 0.000 0.632 45 S N -1.489 114.376 115.700 0.274 0.000 2.597 45 S HA 0.128 4.599 4.470 0.002 0.000 0.274 45 S C 0.596 175.266 174.600 0.117 0.000 1.132 45 S CA -0.400 57.912 58.200 0.185 0.000 0.835 45 S CB 1.548 64.873 63.200 0.208 0.000 1.092 45 S HN -0.075 nan 8.310 nan 0.000 0.457 46 T N 1.732 116.322 114.554 0.059 0.000 2.737 46 T HA -0.025 4.326 4.350 0.002 0.000 0.265 46 T C 1.396 176.099 174.700 0.006 0.000 1.038 46 T CA 2.106 64.205 62.100 -0.001 0.000 1.144 46 T CB -0.624 68.237 68.868 -0.012 0.000 0.866 46 T HN 0.751 nan 8.240 nan 0.000 0.434 47 E N 1.221 121.460 120.200 0.065 0.000 2.097 47 E HA -0.170 4.181 4.350 0.002 0.000 0.196 47 E C 2.116 178.691 176.600 -0.043 0.000 1.000 47 E CA 1.240 57.691 56.400 0.085 0.000 0.804 47 E CB -0.213 29.619 29.700 0.221 0.000 0.740 47 E HN 0.623 nan 8.360 nan 0.000 0.454 48 E N 0.239 120.433 120.200 -0.009 0.000 2.072 48 E HA -0.161 4.190 4.350 0.002 0.000 0.191 48 E C 1.947 178.503 176.600 -0.073 0.000 0.985 48 E CA 1.261 57.566 56.400 -0.158 0.000 0.801 48 E CB 0.143 29.981 29.700 0.230 0.000 0.750 48 E HN 0.113 nan 8.360 nan 0.000 0.452 49 V N 1.917 121.732 119.914 -0.165 0.000 2.287 49 V HA -0.269 3.852 4.120 0.002 0.000 0.248 49 V C 1.958 177.923 176.094 -0.215 0.000 1.053 49 V CA 2.090 64.080 62.300 -0.517 0.000 1.027 49 V CB -0.650 30.847 31.823 -0.543 0.000 0.646 49 V HN 0.283 nan 8.190 nan 0.000 0.447 50 D N -0.281 120.038 120.400 -0.136 0.000 2.106 50 D HA -0.230 4.411 4.640 0.002 0.000 0.191 50 D C 1.901 178.143 176.300 -0.097 0.000 0.997 50 D CA 1.766 55.715 54.000 -0.086 0.000 0.834 50 D CB -0.417 40.360 40.800 -0.037 0.000 0.956 50 D HN 0.456 nan 8.370 nan 0.000 0.448 51 F N 1.492 121.265 119.950 -0.295 0.000 2.065 51 F HA -0.260 4.268 4.527 0.002 0.000 0.298 51 F C 2.298 177.941 175.800 -0.261 0.000 1.112 51 F CA 2.040 59.833 58.000 -0.346 0.000 1.212 51 F CB -0.472 38.070 39.000 -0.763 0.000 0.975 51 F HN -0.054 nan 8.300 nan 0.000 0.476 52 V N -1.326 118.451 119.914 -0.229 0.000 2.667 52 V HA -0.130 3.992 4.120 0.002 0.000 0.252 52 V C 1.970 177.946 176.094 -0.197 0.000 1.065 52 V CA 1.684 63.844 62.300 -0.233 0.000 1.083 52 V CB -1.140 30.791 31.823 0.182 0.000 0.692 52 V HN 0.241 nan 8.190 nan 0.000 0.468 53 V N 0.616 120.475 119.914 -0.091 0.000 2.307 53 V HA -0.187 3.935 4.120 0.002 0.000 0.245 53 V C 2.780 178.815 176.094 -0.099 0.000 1.045 53 V CA 2.565 64.849 62.300 -0.027 0.000 1.024 53 V CB -0.795 31.023 31.823 -0.010 0.000 0.651 53 V HN 0.538 nan 8.190 nan 0.000 0.449 54 K N -0.267 120.036 120.400 -0.162 0.000 2.002 54 K HA -0.189 4.132 4.320 0.002 0.000 0.209 54 K C 2.247 178.715 176.600 -0.221 0.000 1.048 54 K CA 1.957 58.161 56.287 -0.138 0.000 0.930 54 K CB -0.339 32.067 32.500 -0.157 0.000 0.714 54 K HN 0.375 nan 8.250 nan 0.000 0.438 55 M N 0.703 120.044 119.600 -0.432 0.000 2.149 55 M HA -0.217 4.265 4.480 0.002 0.000 0.261 55 M C 2.094 178.194 176.300 -0.333 0.000 1.064 55 M CA 1.769 56.797 55.300 -0.454 0.000 1.102 55 M CB -0.150 32.014 32.600 -0.726 0.000 1.369 55 M HN 0.088 nan 8.290 nan 0.000 0.408 56 T N -1.310 113.041 114.554 -0.339 0.000 2.942 56 T HA -0.168 4.183 4.350 0.002 0.000 0.265 56 T C 1.582 176.161 174.700 -0.203 0.000 1.062 56 T CA 1.525 63.398 62.100 -0.377 0.000 1.139 56 T CB -0.338 68.108 68.868 -0.705 0.000 0.883 56 T HN 0.627 nan 8.240 nan 0.000 0.468 57 H N 1.711 120.662 119.070 -0.198 0.000 2.423 57 H HA 0.007 4.565 4.556 0.002 0.000 0.297 57 H C 2.171 177.430 175.328 -0.115 0.000 1.075 57 H CA 1.974 57.953 56.048 -0.115 0.000 1.342 57 H CB -0.123 29.599 29.762 -0.066 0.000 1.395 57 H HN 0.569 nan 8.280 nan 0.000 0.530 58 Q N -0.379 119.259 119.800 -0.270 0.000 2.403 58 Q HA 0.053 4.394 4.340 0.002 0.000 0.203 58 Q C 1.376 177.232 176.000 -0.240 0.000 0.932 58 Q CA 0.895 56.517 55.803 -0.302 0.000 0.945 58 Q CB 0.337 28.950 28.738 -0.209 0.000 1.045 58 Q HN 0.469 nan 8.270 nan 0.000 0.511 59 S N -0.335 115.229 115.700 -0.227 0.000 2.830 59 S HA 0.258 4.729 4.470 0.002 0.000 0.249 59 S C 0.642 175.131 174.600 -0.185 0.000 1.084 59 S CA -0.530 57.546 58.200 -0.206 0.000 0.852 59 S CB -0.067 62.994 63.200 -0.231 0.000 0.802 59 S HN 0.207 nan 8.310 nan 0.000 0.481 60 L N 2.184 123.299 121.223 -0.180 0.000 2.417 60 L HA 0.389 4.730 4.340 0.002 0.000 0.268 60 L C 1.149 177.968 176.870 -0.085 0.000 1.158 60 L CA -0.502 54.261 54.840 -0.129 0.000 0.819 60 L CB 0.865 42.852 42.059 -0.120 0.000 1.112 60 L HN 0.121 nan 8.230 nan 0.000 0.458 61 K N 0.833 121.197 120.400 -0.060 0.000 2.334 61 K HA 0.143 4.464 4.320 0.002 0.000 0.195 61 K C 0.888 177.482 176.600 -0.010 0.000 1.045 61 K CA 0.139 56.402 56.287 -0.039 0.000 1.004 61 K CB 0.296 32.771 32.500 -0.041 0.000 0.837 61 K HN 0.520 nan 8.250 nan 0.000 0.510 62 S N 0.350 116.051 115.700 0.002 0.000 2.618 62 S HA 0.066 4.537 4.470 0.002 0.000 0.254 62 S C 1.280 175.871 174.600 -0.014 0.000 1.284 62 S CA 0.377 58.592 58.200 0.026 0.000 0.975 62 S CB 0.430 63.680 63.200 0.084 0.000 1.022 62 S HN 0.178 nan 8.310 nan 0.000 0.571 63 T N -0.252 114.233 114.554 -0.115 0.000 2.993 63 T HA 0.348 4.699 4.350 0.002 0.000 0.260 63 T C -0.598 173.744 174.700 -0.596 0.000 0.939 63 T CA 0.106 61.966 62.100 -0.400 0.000 0.886 63 T CB 0.061 68.510 68.868 -0.698 0.000 1.209 63 T HN 0.378 nan 8.240 nan 0.000 0.518 64 F N 2.111 122.174 119.950 0.189 0.000 2.551 64 F HA 0.689 5.218 4.527 0.002 0.000 0.316 64 F C -0.800 175.073 175.800 0.123 0.000 1.089 64 F CA -1.845 56.178 58.000 0.040 0.000 0.915 64 F CB 1.626 40.536 39.000 -0.149 0.000 1.186 64 F HN 0.048 nan 8.300 nan 0.000 0.456 65 F N -1.101 118.875 119.950 0.043 0.000 2.588 65 F HA 0.624 5.152 4.527 0.002 0.000 0.310 65 F C -1.083 174.761 175.800 0.072 0.000 1.082 65 F CA -2.105 55.924 58.000 0.048 0.000 0.929 65 F CB 0.801 39.870 39.000 0.115 0.000 1.254 65 F HN 0.449 nan 8.300 nan 0.000 0.455 66 W N 2.905 124.367 121.300 0.270 0.000 2.231 66 W HA 0.393 5.055 4.660 0.003 0.000 0.341 66 W C -0.498 176.094 176.519 0.121 0.000 1.298 66 W CA -0.300 57.136 57.345 0.151 0.000 1.266 66 W CB 0.559 30.114 29.460 0.159 0.000 1.172 66 W HN 0.302 nan 8.180 nan 0.000 0.568 67 I N 1.658 122.460 120.570 0.388 0.000 2.740 67 I HA 0.287 4.458 4.170 0.002 0.000 0.303 67 I C 1.166 177.442 176.117 0.265 0.000 1.044 67 I CA -1.097 60.280 61.300 0.128 0.000 1.064 67 I CB 1.884 39.794 38.000 -0.150 0.000 1.249 67 I HN 0.515 nan 8.210 nan 0.000 0.433 68 G N 4.120 112.983 108.800 0.104 0.000 3.229 68 G HA2 0.358 4.319 3.960 0.002 0.000 0.214 68 G HA3 0.358 4.319 3.960 0.002 0.000 0.214 68 G C 0.105 175.180 174.900 0.292 0.000 1.256 68 G CA 0.459 45.700 45.100 0.234 0.000 1.042 68 G HN 0.710 nan 8.290 nan 0.000 0.497 69 A N 0.994 123.910 122.820 0.160 0.000 2.343 69 A HA 0.687 5.008 4.320 0.002 0.000 0.316 69 A C -0.335 176.922 177.584 -0.546 0.000 1.104 69 A CA -0.883 51.073 52.037 -0.135 0.000 0.768 69 A CB 1.350 20.272 19.000 -0.131 0.000 1.213 69 A HN 0.377 nan 8.150 nan 0.000 0.456 70 N N 1.219 119.445 118.700 -0.789 0.000 2.405 70 N HA 0.311 5.053 4.740 0.002 0.000 0.285 70 N C -0.681 174.482 175.510 -0.579 0.000 1.262 70 N CA -0.702 51.709 53.050 -1.066 0.000 0.773 70 N CB 0.728 38.062 38.487 -1.922 0.000 1.490 70 N HN 0.386 nan 8.380 nan 0.000 0.486 71 N N -0.086 118.354 118.700 -0.434 0.000 2.725 71 N HA -0.174 4.568 4.740 0.002 0.000 0.251 71 N C 0.952 176.281 175.510 -0.302 0.000 1.031 71 N CA 0.943 53.858 53.050 -0.226 0.000 0.720 71 N CB -1.609 36.818 38.487 -0.100 0.000 0.930 71 N HN 0.714 nan 8.380 nan 0.000 0.543 72 I N -4.970 115.324 120.570 -0.460 0.000 2.657 72 I HA -0.119 4.052 4.170 0.002 0.000 0.261 72 I C 1.260 176.930 176.117 -0.745 0.000 1.212 72 I CA 1.235 62.129 61.300 -0.676 0.000 1.453 72 I CB -0.253 37.193 38.000 -0.924 0.000 1.092 72 I HN 0.249 nan 8.210 nan 0.000 0.452 73 W N 0.867 122.102 121.300 -0.109 0.000 2.998 73 W HA 0.243 4.905 4.660 0.002 0.000 0.336 73 W C 1.679 178.151 176.519 -0.079 0.000 1.112 73 W CA -0.544 56.764 57.345 -0.062 0.000 1.682 73 W CB -0.164 29.282 29.460 -0.022 0.000 1.065 73 W HN 0.054 nan 8.180 nan 0.000 0.570 74 N N 0.979 119.659 118.700 -0.033 0.000 2.376 74 N HA -0.069 4.673 4.740 0.002 0.000 0.177 74 N C 1.290 176.775 175.510 -0.042 0.000 1.024 74 N CA 0.895 53.866 53.050 -0.132 0.000 0.893 74 N CB -0.146 38.218 38.487 -0.204 0.000 0.980 74 N HN 0.080 nan 8.380 nan 0.000 0.439 75 K N 0.026 120.405 120.400 -0.034 0.000 2.365 75 K HA 0.158 4.479 4.320 0.002 0.000 0.197 75 K C 0.252 176.851 176.600 -0.001 0.000 1.042 75 K CA 0.063 56.333 56.287 -0.029 0.000 0.987 75 K CB 0.027 32.484 32.500 -0.071 0.000 0.779 75 K HN 0.124 nan 8.250 nan 0.000 0.484 76 C N 2.210 121.524 119.300 0.023 0.000 2.796 76 C HA -0.056 4.405 4.460 0.002 0.000 0.394 76 C C 0.934 175.901 174.990 -0.038 0.000 1.276 76 C CA -0.564 58.412 59.018 -0.070 0.000 2.038 76 C CB -0.506 27.076 27.740 -0.263 0.000 2.709 76 C HN 0.489 nan 8.230 nan 0.000 0.709 77 N N 0.694 119.310 118.700 -0.139 0.000 2.678 77 N HA 0.204 4.946 4.740 0.002 0.000 0.231 77 N C -1.282 174.169 175.510 -0.098 0.000 1.038 77 N CA -0.457 52.566 53.050 -0.046 0.000 0.932 77 N CB 0.317 38.777 38.487 -0.046 0.000 1.176 77 N HN 0.648 nan 8.380 nan 0.000 0.511 78 W N 2.155 123.451 121.300 -0.007 0.000 2.316 78 W HA 0.339 5.000 4.660 0.001 0.000 0.321 78 W C 0.483 176.952 176.519 -0.084 0.000 1.203 78 W CA -0.408 56.922 57.345 -0.025 0.000 1.214 78 W CB 1.027 30.528 29.460 0.069 0.000 1.169 78 W HN 0.338 nan 8.180 nan 0.000 0.561 79 Q N 1.682 121.532 119.800 0.082 0.000 2.379 79 Q HA 0.325 4.667 4.340 0.002 0.000 0.278 79 Q C -1.481 174.496 176.000 -0.040 0.000 1.068 79 Q CA -0.886 54.924 55.803 0.013 0.000 0.816 79 Q CB 1.638 30.411 28.738 0.058 0.000 1.387 79 Q HN 0.540 nan 8.270 nan 0.000 0.413 80 W N 1.667 123.036 121.300 0.115 0.000 2.218 80 W HA 0.128 4.789 4.660 0.002 0.000 0.326 80 W C 1.590 178.146 176.519 0.061 0.000 1.276 80 W CA 0.083 57.476 57.345 0.079 0.000 1.210 80 W CB 1.145 30.636 29.460 0.051 0.000 1.143 80 W HN 0.820 nan 8.180 nan 0.000 0.563 81 S N 0.043 115.924 115.700 0.302 0.000 2.465 81 S HA -0.280 4.191 4.470 0.002 0.000 0.241 81 S C 1.173 175.864 174.600 0.152 0.000 1.000 81 S CA 1.626 59.933 58.200 0.177 0.000 0.964 81 S CB -0.346 62.940 63.200 0.143 0.000 0.763 81 S HN 0.660 nan 8.310 nan 0.000 0.512 82 D N 0.353 120.866 120.400 0.187 0.000 2.319 82 D HA 0.227 4.869 4.640 0.002 0.000 0.230 82 D C 1.445 177.815 176.300 0.116 0.000 1.094 82 D CA 0.648 54.716 54.000 0.114 0.000 0.856 82 D CB -0.453 40.386 40.800 0.064 0.000 0.915 82 D HN 0.537 nan 8.370 nan 0.000 0.517 83 G N 0.437 109.326 108.800 0.148 0.000 2.383 83 G HA2 -0.329 3.632 3.960 0.002 0.000 0.229 83 G HA3 -0.329 3.632 3.960 0.002 0.000 0.229 83 G C 0.680 175.672 174.900 0.153 0.000 1.089 83 G CA 0.613 45.787 45.100 0.124 0.000 0.640 83 G HN 0.838 nan 8.290 nan 0.000 0.510 84 T N -0.469 114.196 114.554 0.185 0.000 2.795 84 T HA 0.536 4.887 4.350 0.002 0.000 0.314 84 T C 0.215 175.104 174.700 0.315 0.000 1.069 84 T CA 0.843 63.068 62.100 0.208 0.000 1.071 84 T CB 1.571 70.537 68.868 0.163 0.000 0.988 84 T HN 0.408 nan 8.240 nan 0.000 0.543 85 K N 2.029 122.589 120.400 0.267 0.000 2.138 85 K HA 0.443 4.765 4.320 0.002 0.000 0.263 85 K C -2.306 174.506 176.600 0.353 0.000 0.965 85 K CA -2.633 53.808 56.287 0.256 0.000 0.868 85 K CB 1.004 33.603 32.500 0.165 0.000 1.083 85 K HN 0.477 nan 8.250 nan 0.000 0.443 86 P HA -0.002 nan 4.420 nan 0.000 0.259 86 P C -0.143 177.315 177.300 0.263 0.000 1.635 86 P CA 0.122 63.448 63.100 0.376 0.000 1.199 86 P CB 0.814 32.574 31.700 0.099 0.000 1.850 87 E N 2.593 122.953 120.200 0.267 0.000 2.006 87 E HA -0.151 4.200 4.350 0.002 0.000 0.192 87 E C -0.097 176.619 176.600 0.194 0.000 0.993 87 E CA 0.713 57.228 56.400 0.192 0.000 0.808 87 E CB -0.349 29.453 29.700 0.169 0.000 0.764 87 E HN 0.437 nan 8.360 nan 0.000 0.449 88 Y N 1.908 122.277 120.300 0.115 0.000 2.377 88 Y HA 0.094 4.646 4.550 0.002 0.000 0.330 88 Y C 0.086 176.043 175.900 0.096 0.000 1.108 88 Y CA -0.096 58.053 58.100 0.082 0.000 1.308 88 Y CB 0.492 38.977 38.460 0.043 0.000 1.216 88 Y HN -0.216 nan 8.280 nan 0.000 0.518 89 K N 5.738 125.737 120.400 -0.668 0.000 2.375 89 K HA 0.310 4.631 4.320 0.002 0.000 0.249 89 K C -1.414 174.769 176.600 -0.696 0.000 0.942 89 K CA -0.575 55.413 56.287 -0.497 0.000 0.806 89 K CB 1.937 34.369 32.500 -0.114 0.000 1.227 89 K HN 0.967 nan 8.250 nan 0.000 0.430 90 E N 3.063 122.973 120.200 -0.485 0.000 3.586 90 E HA 0.147 4.499 4.350 0.002 0.000 0.175 90 E C -1.098 175.395 176.600 -0.177 0.000 0.980 90 E CA -0.442 55.789 56.400 -0.282 0.000 1.391 90 E CB 0.321 29.925 29.700 -0.161 0.000 1.101 90 E HN 0.484 nan 8.360 nan 0.000 0.440 91 W N 0.529 121.729 121.300 -0.166 0.000 2.079 91 W HA 0.079 4.740 4.660 0.002 0.000 0.354 91 W C 0.925 177.409 176.519 -0.059 0.000 1.302 91 W CA 0.027 57.272 57.345 -0.167 0.000 1.281 91 W CB 0.364 29.665 29.460 -0.266 0.000 1.165 91 W HN 0.212 nan 8.180 nan 0.000 0.603 92 H N 1.773 120.952 119.070 0.182 0.000 2.556 92 H HA 0.137 4.695 4.556 0.002 0.000 0.310 92 H C -0.510 174.829 175.328 0.019 0.000 1.057 92 H CA -1.058 55.035 56.048 0.075 0.000 1.264 92 H CB 0.665 30.460 29.762 0.056 0.000 1.404 92 H HN 0.320 nan 8.280 nan 0.000 0.462 93 E N 3.937 124.050 120.200 -0.146 0.000 2.905 93 E HA -0.112 4.239 4.350 0.002 0.000 0.240 93 E C -0.513 175.799 176.600 -0.481 0.000 0.990 93 E CA 0.764 57.022 56.400 -0.236 0.000 0.954 93 E CB 0.040 29.757 29.700 0.027 0.000 0.908 93 E HN 0.563 nan 8.360 nan 0.000 0.532 94 E N 2.384 122.207 120.200 -0.629 0.000 2.304 94 E HA 0.397 4.748 4.350 0.002 0.000 0.277 94 E C -1.458 174.738 176.600 -0.673 0.000 0.898 94 E CA -0.719 55.400 56.400 -0.469 0.000 0.764 94 E CB 0.835 30.325 29.700 -0.350 0.000 1.216 94 E HN 0.283 nan 8.360 nan 0.000 0.419 95 F N 2.713 122.613 119.950 -0.083 0.000 2.577 95 F HA 0.327 4.855 4.527 0.002 0.000 0.344 95 F C -0.022 175.738 175.800 -0.067 0.000 1.145 95 F CA -0.851 57.092 58.000 -0.095 0.000 0.996 95 F CB 1.428 40.354 39.000 -0.123 0.000 1.248 95 F HN 0.152 nan 8.300 nan 0.000 0.447 96 E N 2.279 122.504 120.200 0.041 0.000 2.216 96 E HA 0.496 4.848 4.350 0.002 0.000 0.279 96 E C -0.802 175.715 176.600 -0.139 0.000 0.997 96 E CA -0.258 56.158 56.400 0.026 0.000 0.817 96 E CB 2.219 31.975 29.700 0.094 0.000 1.096 96 E HN 0.505 nan 8.360 nan 0.000 0.393 97 c N 2.435 120.986 118.600 -0.082 0.000 2.614 97 c HA 0.508 5.079 4.570 0.002 0.000 0.320 97 c C 0.290 174.395 174.090 0.025 0.000 1.200 97 c CA -0.761 55.417 56.329 -0.252 0.000 1.700 97 c CB 0.977 43.126 42.510 -0.602 0.000 2.275 97 c HN 0.604 nan 8.230 nan 0.000 0.492 98 L N 3.247 124.452 121.223 -0.030 0.000 2.417 98 L HA 0.612 4.953 4.340 0.002 0.000 0.268 98 L C -0.102 176.852 176.870 0.141 0.000 1.158 98 L CA 0.125 54.989 54.840 0.040 0.000 0.819 98 L CB 0.375 42.411 42.059 -0.039 0.000 1.112 98 L HN 0.639 nan 8.230 nan 0.000 0.458 99 I N -1.602 118.942 120.570 -0.045 0.000 2.865 99 I HA 0.571 4.742 4.170 0.002 0.000 0.302 99 I C -0.485 175.422 176.117 -0.349 0.000 1.140 99 I CA -0.554 60.606 61.300 -0.233 0.000 1.021 99 I CB 2.250 39.952 38.000 -0.498 0.000 1.233 99 I HN 0.322 nan 8.210 nan 0.000 0.427 100 S N 1.890 117.172 115.700 -0.696 0.000 2.681 100 S HA 0.634 5.106 4.470 0.002 0.000 0.299 100 S C -0.256 174.025 174.600 -0.531 0.000 1.113 100 S CA -0.751 57.020 58.200 -0.716 0.000 1.013 100 S CB 1.596 64.143 63.200 -1.088 0.000 1.076 100 S HN 0.555 nan 8.310 nan 0.000 0.534 101 R N -0.052 120.277 120.500 -0.284 0.000 2.596 101 R HA 0.402 4.743 4.340 0.002 0.000 0.267 101 R C 0.640 176.845 176.300 -0.159 0.000 1.026 101 R CA -0.364 55.537 56.100 -0.331 0.000 1.087 101 R CB 0.802 30.648 30.300 -0.757 0.000 1.132 101 R HN 0.553 nan 8.270 nan 0.000 0.531 102 T N 0.686 115.138 114.554 -0.169 0.000 3.069 102 T HA 0.111 4.462 4.350 0.002 0.000 0.252 102 T C 0.241 174.895 174.700 -0.076 0.000 1.053 102 T CA 0.217 62.345 62.100 0.048 0.000 0.964 102 T CB 0.171 69.118 68.868 0.132 0.000 1.005 102 T HN 0.538 nan 8.240 nan 0.000 0.532 103 F N -0.608 119.259 119.950 -0.139 0.000 2.772 103 F HA 0.671 5.199 4.527 0.002 0.000 0.316 103 F C -0.477 175.255 175.800 -0.114 0.000 1.114 103 F CA -1.145 56.726 58.000 -0.215 0.000 1.191 103 F CB 0.126 38.993 39.000 -0.221 0.000 1.065 103 F HN -0.063 nan 8.300 nan 0.000 0.534 104 D N -0.574 119.626 120.400 -0.333 0.000 2.671 104 D HA 0.287 4.929 4.640 0.002 0.000 0.273 104 D C -0.131 176.070 176.300 -0.165 0.000 1.264 104 D CA -0.454 53.425 54.000 -0.203 0.000 0.788 104 D CB 1.070 41.704 40.800 -0.276 0.000 1.324 104 D HN -0.151 nan 8.370 nan 0.000 0.424 105 N N 0.332 118.967 118.700 -0.108 0.000 2.336 105 N HA 0.037 4.778 4.740 0.002 0.000 0.189 105 N C -0.332 175.123 175.510 -0.092 0.000 1.113 105 N CA 0.211 53.206 53.050 -0.091 0.000 0.858 105 N CB 0.339 38.760 38.487 -0.109 0.000 0.970 105 N HN 0.347 nan 8.380 nan 0.000 0.471 106 Q N -0.018 119.721 119.800 -0.103 0.000 2.259 106 Q HA 0.175 4.516 4.340 0.002 0.000 0.246 106 Q C -0.038 176.019 176.000 0.094 0.000 0.920 106 Q CA -0.066 55.662 55.803 -0.125 0.000 0.895 106 Q CB 1.079 29.758 28.738 -0.098 0.000 1.220 106 Q HN 0.115 nan 8.270 nan 0.000 0.439 107 W N 1.794 123.022 121.300 -0.121 0.000 2.576 107 W HA 0.606 5.267 4.660 0.002 0.000 0.360 107 W C -0.497 175.972 176.519 -0.084 0.000 1.109 107 W CA -0.606 56.670 57.345 -0.115 0.000 1.237 107 W CB -0.042 29.369 29.460 -0.082 0.000 1.369 107 W HN 0.390 nan 8.180 nan 0.000 0.609 108 L N 0.220 121.532 121.223 0.147 0.000 2.309 108 L HA 0.738 5.079 4.340 0.002 0.000 0.240 108 L C 0.273 177.159 176.870 0.026 0.000 1.136 108 L CA -1.058 53.814 54.840 0.053 0.000 0.985 108 L CB 0.629 42.662 42.059 -0.044 0.000 1.572 108 L HN 0.356 nan 8.230 nan 0.000 0.426 109 S N -1.199 114.504 115.700 0.004 0.000 2.704 109 S HA 1.025 5.496 4.470 0.002 0.000 0.296 109 S C -1.030 173.568 174.600 -0.004 0.000 1.138 109 S CA -0.210 58.005 58.200 0.024 0.000 0.875 109 S CB 2.155 65.403 63.200 0.079 0.000 1.151 109 S HN 1.373 nan 8.310 nan 0.000 0.500 110 A N 0.759 123.637 122.820 0.096 0.000 2.594 110 A HA 0.781 5.102 4.320 0.002 0.000 0.296 110 A C -3.321 174.453 177.584 0.317 0.000 1.056 110 A CA -1.462 50.665 52.037 0.150 0.000 0.693 110 A CB 0.834 19.830 19.000 -0.007 0.000 1.278 110 A HN 0.625 nan 8.150 nan 0.000 0.408 111 P HA 0.090 nan 4.420 nan 0.000 0.262 111 P C 0.918 178.461 177.300 0.406 0.000 1.182 111 P CA 0.070 63.339 63.100 0.281 0.000 0.761 111 P CB 0.249 32.084 31.700 0.225 0.000 0.795 112 c N 2.263 121.010 118.600 0.245 0.000 2.409 112 c HA -0.106 4.465 4.570 0.002 0.000 0.284 112 c C 2.678 176.888 174.090 0.200 0.000 1.354 112 c CA 1.606 57.998 56.329 0.106 0.000 1.787 112 c CB -1.924 40.525 42.510 -0.101 0.000 1.900 112 c HN 0.677 nan 8.230 nan 0.000 0.520 113 S N -0.287 115.542 115.700 0.215 0.000 2.562 113 S HA -0.001 4.471 4.470 0.002 0.000 0.221 113 S C 0.167 174.923 174.600 0.259 0.000 0.975 113 S CA 0.296 58.604 58.200 0.179 0.000 0.918 113 S CB -0.287 62.983 63.200 0.116 0.000 0.772 113 S HN 0.524 nan 8.310 nan 0.000 0.531 114 D N 1.989 122.628 120.400 0.397 0.000 2.372 114 D HA 0.335 4.976 4.640 0.002 0.000 0.243 114 D C -0.375 176.147 176.300 0.371 0.000 1.297 114 D CA 0.702 54.900 54.000 0.331 0.000 0.958 114 D CB 0.518 41.573 40.800 0.425 0.000 1.114 114 D HN 0.084 nan 8.370 nan 0.000 0.496 115 T N 0.759 115.304 114.554 -0.014 0.000 2.906 115 T HA 0.471 4.822 4.350 0.002 0.000 0.302 115 T C -1.149 173.350 174.700 -0.334 0.000 1.002 115 T CA -0.368 61.742 62.100 0.016 0.000 0.988 115 T CB 0.115 68.982 68.868 -0.001 0.000 0.972 115 T HN 0.143 nan 8.240 nan 0.000 0.447 116 Y N 0.232 120.505 120.300 -0.045 0.000 2.638 116 Y HA 0.595 5.146 4.550 0.002 0.000 0.339 116 Y C 0.870 176.822 175.900 0.086 0.000 1.084 116 Y CA -1.124 56.865 58.100 -0.185 0.000 1.068 116 Y CB 1.485 39.530 38.460 -0.692 0.000 1.294 116 Y HN 0.456 nan 8.280 nan 0.000 0.480 117 S N 0.832 116.711 115.700 0.298 0.000 2.640 117 S HA 0.641 5.113 4.470 0.002 0.000 0.262 117 S C -1.023 173.888 174.600 0.518 0.000 1.232 117 S CA -0.297 58.062 58.200 0.266 0.000 0.988 117 S CB 0.312 63.569 63.200 0.095 0.000 1.034 117 S HN 0.502 nan 8.310 nan 0.000 0.569 118 F N -2.176 117.926 119.950 0.253 0.000 2.926 118 F HA 0.720 5.248 4.527 0.003 0.000 0.321 118 F C -1.220 174.727 175.800 0.244 0.000 1.168 118 F CA -1.330 56.872 58.000 0.337 0.000 0.890 118 F CB 0.983 40.187 39.000 0.340 0.000 1.357 118 F HN 0.443 nan 8.300 nan 0.000 0.468 119 V N 0.481 120.718 119.914 0.539 0.000 2.760 119 V HA 0.777 4.898 4.120 0.002 0.000 0.309 119 V C -1.291 175.099 176.094 0.494 0.000 1.077 119 V CA -0.772 61.741 62.300 0.355 0.000 0.910 119 V CB 1.310 33.216 31.823 0.139 0.000 1.008 119 V HN 1.192 nan 8.190 nan 0.000 0.424 120 c N 5.319 124.225 118.600 0.509 0.000 2.358 120 c HA 0.836 5.407 4.570 0.002 0.000 0.354 120 c C -0.156 174.230 174.090 0.493 0.000 1.183 120 c CA -0.554 56.083 56.329 0.512 0.000 2.150 120 c CB 1.289 44.182 42.510 0.639 0.000 2.361 120 c HN 1.072 nan 8.230 nan 0.000 0.535 121 K N 1.181 121.835 120.400 0.423 0.000 2.527 121 K HA 0.751 5.072 4.320 0.002 0.000 0.260 121 K C -1.698 175.080 176.600 0.295 0.000 0.937 121 K CA -0.338 56.070 56.287 0.202 0.000 0.826 121 K CB 1.864 34.347 32.500 -0.029 0.000 1.359 121 K HN 0.771 nan 8.250 nan 0.000 0.434 122 F N -0.508 119.452 119.950 0.018 0.000 2.693 122 F HA 0.455 4.984 4.527 0.002 0.000 0.309 122 F C -0.674 175.133 175.800 0.010 0.000 1.129 122 F CA -0.994 57.016 58.000 0.017 0.000 0.948 122 F CB 1.110 40.038 39.000 -0.121 0.000 1.315 122 F HN 0.613 nan 8.300 nan 0.000 0.447 123 E N 2.111 122.423 120.200 0.186 0.000 2.849 123 E HA 0.607 4.958 4.350 0.002 0.000 0.257 123 E C 0.239 176.713 176.600 -0.211 0.000 1.306 123 E CA 0.014 56.249 56.400 -0.276 0.000 1.058 123 E CB 1.345 30.877 29.700 -0.280 0.000 1.249 123 E HN 1.612 nan 8.360 nan 0.000 0.638 124 A N 0.000 122.593 122.820 -0.379 0.000 2.254 124 A HA 0.000 4.321 4.320 0.002 0.000 0.244 124 A CA 0.000 51.796 52.037 -0.402 0.000 0.836 124 A CB 0.000 18.770 19.000 -0.383 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486