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 1e4w_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTPSS LSASLGDRVT IScRASQDIS HYLNWFQQKP DGTVKLLIYY DATA SEQUENCE TSTLHSGVPS RFSGSGSGTD YSLTISNLEE EDIAFYFcQQ GGALPFTFGS DATA SEQUENCE GTKLAIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL DSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 I N 1.762 122.328 120.570 -0.006 0.000 2.421 2 I HA 0.077 4.248 4.170 0.002 0.000 0.291 2 I C 0.719 176.839 176.117 0.007 0.000 1.089 2 I CA -0.183 61.120 61.300 0.005 0.000 1.354 2 I CB 0.462 38.468 38.000 0.010 0.000 1.413 2 I HN 0.156 nan 8.210 nan 0.000 0.513 3 Q N 6.369 126.178 119.800 0.016 0.000 2.288 3 Q HA 0.401 4.743 4.340 0.002 0.000 0.254 3 Q C -0.607 175.412 176.000 0.032 0.000 0.932 3 Q CA -0.513 55.305 55.803 0.025 0.000 0.902 3 Q CB 1.671 30.425 28.738 0.028 0.000 1.203 3 Q HN 0.473 nan 8.270 nan 0.000 0.415 4 M N 2.032 121.656 119.600 0.041 0.000 2.180 4 M HA 0.279 4.761 4.480 0.002 0.000 0.350 4 M C -0.506 175.838 176.300 0.074 0.000 1.125 4 M CA -0.333 54.996 55.300 0.048 0.000 1.031 4 M CB 1.216 33.836 32.600 0.034 0.000 1.623 4 M HN 0.408 nan 8.290 nan 0.000 0.451 5 T N 3.369 117.971 114.554 0.080 0.000 2.753 5 T HA 0.378 4.729 4.350 0.002 0.000 0.297 5 T C -0.051 174.718 174.700 0.116 0.000 0.981 5 T CA -0.448 61.706 62.100 0.090 0.000 0.956 5 T CB 0.908 69.822 68.868 0.076 0.000 0.936 5 T HN 0.573 nan 8.240 nan 0.000 0.463 6 Q N 2.821 122.700 119.800 0.133 0.000 2.256 6 Q HA 0.621 4.962 4.340 0.002 0.000 0.257 6 Q C -0.593 175.496 176.000 0.148 0.000 0.936 6 Q CA -0.648 55.258 55.803 0.171 0.000 0.903 6 Q CB 0.961 29.821 28.738 0.204 0.000 1.263 6 Q HN 0.763 nan 8.270 nan 0.000 0.440 7 T N 1.002 115.645 114.554 0.148 0.000 2.900 7 T HA 0.662 5.014 4.350 0.002 0.000 0.303 7 T C -2.799 171.960 174.700 0.099 0.000 1.142 7 T CA -1.696 60.470 62.100 0.110 0.000 1.007 7 T CB 1.714 70.633 68.868 0.085 0.000 1.156 7 T HN 0.448 nan 8.240 nan 0.000 0.490 8 P HA 0.258 nan 4.420 nan 0.000 0.279 8 P C 0.915 178.275 177.300 0.100 0.000 1.276 8 P CA -0.508 62.637 63.100 0.076 0.000 0.801 8 P CB 1.089 32.824 31.700 0.058 0.000 1.127 9 S N -0.816 114.945 115.700 0.100 0.000 2.446 9 S HA 0.049 4.521 4.470 0.002 0.000 0.225 9 S C 0.772 175.462 174.600 0.150 0.000 1.016 9 S CA 0.570 58.849 58.200 0.131 0.000 0.943 9 S CB -0.694 62.573 63.200 0.111 0.000 0.786 9 S HN 0.689 nan 8.310 nan 0.000 0.508 10 S N 0.473 116.242 115.700 0.116 0.000 2.588 10 S HA 0.771 5.242 4.470 0.002 0.000 0.275 10 S C -1.479 173.181 174.600 0.101 0.000 1.130 10 S CA -0.875 57.401 58.200 0.127 0.000 0.855 10 S CB 1.856 65.119 63.200 0.105 0.000 1.116 10 S HN 0.748 nan 8.310 nan 0.000 0.472 11 L N 0.663 121.955 121.223 0.115 0.000 2.614 11 L HA 0.724 5.066 4.340 0.002 0.000 0.264 11 L C -1.364 175.575 176.870 0.114 0.000 0.940 11 L CA -0.216 54.679 54.840 0.090 0.000 0.903 11 L CB 1.624 43.720 42.059 0.062 0.000 1.306 11 L HN 0.801 nan 8.230 nan 0.000 0.410 12 S N 3.424 119.194 115.700 0.117 0.000 2.433 12 S HA 0.990 5.461 4.470 0.002 0.000 0.310 12 S C -0.254 174.410 174.600 0.107 0.000 1.097 12 S CA 0.088 58.379 58.200 0.152 0.000 1.103 12 S CB 1.211 64.543 63.200 0.220 0.000 0.992 12 S HN 1.065 nan 8.310 nan 0.000 0.469 13 A N 2.792 125.661 122.820 0.082 0.000 2.532 13 A HA 0.853 5.174 4.320 0.002 0.000 0.290 13 A C -0.427 177.173 177.584 0.026 0.000 1.143 13 A CA -0.733 51.329 52.037 0.041 0.000 0.728 13 A CB 1.252 20.260 19.000 0.014 0.000 1.317 13 A HN 0.596 nan 8.150 nan 0.000 0.414 14 S N 0.549 116.251 115.700 0.005 0.000 2.586 14 S HA 0.478 4.950 4.470 0.002 0.000 0.274 14 S C -0.025 174.565 174.600 -0.016 0.000 1.281 14 S CA -0.586 57.608 58.200 -0.010 0.000 1.035 14 S CB 0.476 63.667 63.200 -0.015 0.000 0.962 14 S HN 0.493 nan 8.310 nan 0.000 0.512 15 L N 2.439 123.651 121.223 -0.018 0.000 2.525 15 L HA 0.254 4.595 4.340 0.002 0.000 0.278 15 L C 1.673 178.525 176.870 -0.030 0.000 1.218 15 L CA 1.504 56.331 54.840 -0.022 0.000 0.878 15 L CB -0.644 41.404 42.059 -0.018 0.000 1.127 15 L HN 1.086 nan 8.230 nan 0.000 0.492 16 G N 2.057 110.833 108.800 -0.041 0.000 2.234 16 G HA2 -0.213 3.748 3.960 0.002 0.000 0.235 16 G HA3 -0.213 3.748 3.960 0.002 0.000 0.235 16 G C 0.293 175.160 174.900 -0.054 0.000 0.997 16 G CA 0.013 45.085 45.100 -0.046 0.000 0.623 16 G HN 0.554 nan 8.290 nan 0.000 0.514 17 D N 0.290 120.659 120.400 -0.052 0.000 2.357 17 D HA 0.431 5.072 4.640 0.002 0.000 0.242 17 D C 0.817 177.069 176.300 -0.080 0.000 1.153 17 D CA -0.178 53.789 54.000 -0.055 0.000 0.918 17 D CB 0.687 41.463 40.800 -0.041 0.000 1.181 17 D HN 0.443 nan 8.370 nan 0.000 0.435 18 R N 0.912 121.365 120.500 -0.080 0.000 2.254 18 R HA 0.406 4.747 4.340 0.002 0.000 0.318 18 R C -0.813 175.424 176.300 -0.105 0.000 1.031 18 R CA -0.595 55.443 56.100 -0.104 0.000 0.905 18 R CB 0.570 30.815 30.300 -0.092 0.000 1.050 18 R HN 0.303 nan 8.270 nan 0.000 0.456 19 V N 1.069 120.898 119.914 -0.142 0.000 2.680 19 V HA 0.713 4.835 4.120 0.002 0.000 0.309 19 V C -0.903 175.084 176.094 -0.178 0.000 1.052 19 V CA -0.393 61.822 62.300 -0.141 0.000 0.908 19 V CB 2.194 33.931 31.823 -0.143 0.000 1.001 19 V HN 0.799 nan 8.190 nan 0.000 0.431 20 T N 5.894 120.358 114.554 -0.151 0.000 2.916 20 T HA 0.732 5.083 4.350 0.002 0.000 0.298 20 T C -0.620 173.988 174.700 -0.152 0.000 1.031 20 T CA -0.202 61.796 62.100 -0.169 0.000 0.993 20 T CB 1.471 70.270 68.868 -0.114 0.000 1.045 20 T HN 0.741 nan 8.240 nan 0.000 0.454 21 I N 1.668 122.108 120.570 -0.216 0.000 2.608 21 I HA 0.561 4.733 4.170 0.002 0.000 0.295 21 I C -0.110 175.978 176.117 -0.048 0.000 1.049 21 I CA -0.625 60.587 61.300 -0.146 0.000 1.063 21 I CB 2.298 40.144 38.000 -0.257 0.000 1.248 21 I HN 0.536 nan 8.210 nan 0.000 0.424 22 S N 2.941 118.718 115.700 0.127 0.000 2.600 22 S HA 0.636 5.108 4.470 0.002 0.000 0.300 22 S C -1.238 173.593 174.600 0.385 0.000 1.087 22 S CA -0.552 57.803 58.200 0.257 0.000 0.965 22 S CB 2.022 65.313 63.200 0.150 0.000 1.089 22 S HN 0.602 nan 8.310 nan 0.000 0.496 23 c N 1.753 120.600 118.600 0.412 0.000 2.535 23 c HA 0.651 5.223 4.570 0.002 0.000 0.319 23 c C -0.159 174.070 174.090 0.233 0.000 1.171 23 c CA -0.733 55.759 56.329 0.270 0.000 1.394 23 c CB 1.235 43.815 42.510 0.116 0.000 1.990 23 c HN 0.979 nan 8.230 nan 0.000 0.466 24 R N 2.472 123.069 120.500 0.162 0.000 2.387 24 R HA 0.753 5.095 4.340 0.002 0.000 0.314 24 R C -0.331 176.040 176.300 0.118 0.000 0.958 24 R CA -0.090 56.096 56.100 0.144 0.000 0.846 24 R CB 1.159 31.517 30.300 0.096 0.000 1.147 24 R HN 0.865 nan 8.270 nan 0.000 0.447 25 A N 2.547 125.447 122.820 0.133 0.000 2.279 25 A HA 0.290 4.611 4.320 0.002 0.000 0.303 25 A C 0.711 178.334 177.584 0.064 0.000 1.108 25 A CA -0.516 51.571 52.037 0.083 0.000 0.830 25 A CB 1.478 20.533 19.000 0.092 0.000 1.106 25 A HN 0.874 nan 8.150 nan 0.000 0.493 26 S N -0.577 115.149 115.700 0.044 0.000 2.402 26 S HA -0.039 4.433 4.470 0.002 0.000 0.229 26 S C 0.771 175.390 174.600 0.032 0.000 1.021 26 S CA 1.675 59.895 58.200 0.035 0.000 0.974 26 S CB -0.280 62.935 63.200 0.026 0.000 0.800 26 S HN 0.806 nan 8.310 nan 0.000 0.484 27 Q N -0.289 119.533 119.800 0.036 0.000 2.534 27 Q HA 0.383 4.725 4.340 0.002 0.000 0.290 27 Q C -1.763 174.264 176.000 0.045 0.000 0.991 27 Q CA -0.998 54.825 55.803 0.033 0.000 0.783 27 Q CB 0.571 29.325 28.738 0.026 0.000 1.470 27 Q HN -0.088 nan 8.270 nan 0.000 0.406 28 D N 1.476 121.901 120.400 0.041 0.000 2.583 28 D HA -0.021 4.620 4.640 0.002 0.000 0.232 28 D C 0.553 176.889 176.300 0.061 0.000 1.128 28 D CA 0.386 54.414 54.000 0.047 0.000 0.859 28 D CB 0.582 41.400 40.800 0.031 0.000 1.169 28 D HN 0.617 nan 8.370 nan 0.000 0.481 29 I N -0.592 120.022 120.570 0.074 0.000 4.025 29 I HA 0.169 4.341 4.170 0.002 0.000 0.336 29 I C 0.227 176.418 176.117 0.123 0.000 1.390 29 I CA -0.574 60.769 61.300 0.072 0.000 1.099 29 I CB -0.094 37.901 38.000 -0.007 0.000 1.049 29 I HN 0.159 nan 8.210 nan 0.000 0.394 30 S N 2.008 117.750 115.700 0.070 0.000 3.614 30 S HA -0.263 4.209 4.470 0.002 0.000 0.360 30 S C 0.496 175.116 174.600 0.034 0.000 1.023 30 S CA 1.377 59.631 58.200 0.091 0.000 1.114 30 S CB -2.039 61.316 63.200 0.258 0.000 0.907 30 S HN 0.964 nan 8.310 nan 0.000 0.470 31 H N -4.096 114.935 119.070 -0.065 0.000 3.641 31 H HA -0.216 4.342 4.556 0.003 0.000 0.193 31 H C -0.041 174.986 175.328 -0.501 0.000 1.013 31 H CA 1.706 57.540 56.048 -0.357 0.000 1.212 31 H CB -1.484 27.724 29.762 -0.923 0.000 1.089 31 H HN 0.664 nan 8.280 nan 0.000 0.339 32 Y N 1.105 121.365 120.300 -0.066 0.000 2.623 32 Y HA 0.231 4.782 4.550 0.002 0.000 0.341 32 Y C 0.340 176.092 175.900 -0.246 0.000 1.292 32 Y CA -0.010 58.088 58.100 -0.003 0.000 1.840 32 Y CB 0.372 38.861 38.460 0.049 0.000 1.865 32 Y HN 0.186 nan 8.280 nan 0.000 0.440 33 L N 3.720 124.781 121.223 -0.270 0.000 2.325 33 L HA 0.504 4.846 4.340 0.002 0.000 0.281 33 L C -1.199 175.455 176.870 -0.359 0.000 1.004 33 L CA -0.348 54.198 54.840 -0.491 0.000 0.823 33 L CB 1.160 42.661 42.059 -0.931 0.000 1.236 33 L HN 0.445 nan 8.230 nan 0.000 0.415 34 N N 4.106 122.578 118.700 -0.380 0.000 2.370 34 N HA 0.429 5.170 4.740 0.002 0.000 0.303 34 N C -1.512 173.656 175.510 -0.570 0.000 1.103 34 N CA -0.193 52.643 53.050 -0.356 0.000 0.848 34 N CB 1.642 39.971 38.487 -0.263 0.000 1.235 34 N HN 0.486 nan 8.380 nan 0.000 0.496 35 W N 1.030 122.118 121.300 -0.352 0.000 2.656 35 W HA 0.501 5.163 4.660 0.002 0.000 0.327 35 W C -0.680 175.484 176.519 -0.592 0.000 1.041 35 W CA -0.603 56.572 57.345 -0.283 0.000 1.229 35 W CB 0.959 30.346 29.460 -0.122 0.000 1.397 35 W HN 0.312 nan 8.180 nan 0.000 0.479 36 F N 1.853 121.689 119.950 -0.191 0.000 2.492 36 F HA 0.416 4.944 4.527 0.003 0.000 0.327 36 F C 0.193 175.684 175.800 -0.515 0.000 1.079 36 F CA -1.090 56.609 58.000 -0.502 0.000 0.967 36 F CB 1.933 40.275 39.000 -1.098 0.000 1.169 36 F HN 0.158 nan 8.300 nan 0.000 0.472 37 Q N 2.894 122.573 119.800 -0.201 0.000 2.340 37 Q HA 0.353 4.695 4.340 0.002 0.000 0.268 37 Q C -1.463 174.458 176.000 -0.131 0.000 1.031 37 Q CA -0.778 54.806 55.803 -0.364 0.000 0.804 37 Q CB 2.056 30.574 28.738 -0.367 0.000 1.286 37 Q HN 0.775 nan 8.270 nan 0.000 0.448 38 Q N 3.544 123.324 119.800 -0.032 0.000 2.331 38 Q HA 0.360 4.701 4.340 0.002 0.000 0.267 38 Q C -1.124 174.928 176.000 0.086 0.000 1.006 38 Q CA -0.831 55.060 55.803 0.148 0.000 0.818 38 Q CB 1.268 30.238 28.738 0.387 0.000 1.276 38 Q HN 0.400 nan 8.270 nan 0.000 0.450 39 K N 3.572 124.007 120.400 0.059 0.000 2.090 39 K HA 0.274 4.596 4.320 0.002 0.000 0.249 39 K C -1.917 174.713 176.600 0.050 0.000 0.995 39 K CA -2.107 54.209 56.287 0.049 0.000 0.914 39 K CB 0.639 33.160 32.500 0.036 0.000 1.057 39 K HN 0.453 nan 8.250 nan 0.000 0.462 40 P HA -0.171 nan 4.420 nan 0.000 0.219 40 P C 0.372 177.682 177.300 0.017 0.000 1.146 40 P CA 1.293 64.409 63.100 0.028 0.000 0.808 40 P CB 0.126 31.844 31.700 0.029 0.000 0.779 41 D N -1.728 118.684 120.400 0.020 0.000 2.363 41 D HA 0.042 4.684 4.640 0.002 0.000 0.226 41 D C 1.445 177.753 176.300 0.013 0.000 1.020 41 D CA 0.738 54.746 54.000 0.014 0.000 0.892 41 D CB -0.984 39.825 40.800 0.016 0.000 0.900 41 D HN 0.253 nan 8.370 nan 0.000 0.531 42 G N -0.752 108.057 108.800 0.016 0.000 2.195 42 G HA2 -0.266 3.696 3.960 0.002 0.000 0.246 42 G HA3 -0.266 3.696 3.960 0.002 0.000 0.246 42 G C 0.461 175.381 174.900 0.034 0.000 0.984 42 G CA 0.241 45.350 45.100 0.015 0.000 0.633 42 G HN 0.467 nan 8.290 nan 0.000 0.525 43 T N 1.086 115.664 114.554 0.039 0.000 2.888 43 T HA 0.457 4.808 4.350 0.002 0.000 0.301 43 T C 0.270 175.012 174.700 0.071 0.000 1.001 43 T CA 0.446 62.574 62.100 0.047 0.000 1.147 43 T CB 1.927 70.818 68.868 0.039 0.000 0.931 43 T HN 0.541 nan 8.240 nan 0.000 0.541 44 V N 4.863 124.828 119.914 0.086 0.000 2.540 44 V HA 0.530 4.651 4.120 0.002 0.000 0.302 44 V C -0.100 176.075 176.094 0.135 0.000 1.035 44 V CA -0.808 61.569 62.300 0.128 0.000 0.873 44 V CB 1.972 33.890 31.823 0.158 0.000 0.992 44 V HN 0.748 nan 8.190 nan 0.000 0.428 45 K N 3.030 123.511 120.400 0.134 0.000 2.426 45 K HA 0.654 4.976 4.320 0.002 0.000 0.251 45 K C -1.295 175.390 176.600 0.142 0.000 0.941 45 K CA -0.929 55.440 56.287 0.137 0.000 0.808 45 K CB 2.576 35.112 32.500 0.059 0.000 1.265 45 K HN 0.500 nan 8.250 nan 0.000 0.432 46 L N 3.565 124.843 121.223 0.092 0.000 2.331 46 L HA 0.233 4.575 4.340 0.002 0.000 0.278 46 L C -0.116 176.669 176.870 -0.141 0.000 1.106 46 L CA 0.417 55.108 54.840 -0.249 0.000 0.824 46 L CB 0.305 42.125 42.059 -0.398 0.000 1.142 46 L HN 0.757 nan 8.230 nan 0.000 0.443 47 L N 4.772 125.860 121.223 -0.225 0.000 2.347 47 L HA 0.334 4.676 4.340 0.002 0.000 0.196 47 L C 0.197 177.051 176.870 -0.028 0.000 1.072 47 L CA 0.308 55.061 54.840 -0.144 0.000 0.817 47 L CB 0.130 42.032 42.059 -0.260 0.000 1.029 47 L HN 0.483 nan 8.230 nan 0.000 0.478 48 I N -0.760 119.805 120.570 -0.009 0.000 2.647 48 I HA 0.272 4.443 4.170 0.002 0.000 0.295 48 I C -1.236 174.917 176.117 0.059 0.000 1.078 48 I CA -0.885 60.454 61.300 0.066 0.000 1.048 48 I CB 2.275 40.374 38.000 0.165 0.000 1.239 48 I HN -0.036 nan 8.210 nan 0.000 0.421 49 Y N 3.343 123.630 120.300 -0.023 0.000 2.605 49 Y HA 0.546 5.097 4.550 0.002 0.000 0.343 49 Y C -0.217 175.740 175.900 0.095 0.000 1.036 49 Y CA -1.980 56.099 58.100 -0.034 0.000 1.065 49 Y CB 0.333 38.754 38.460 -0.064 0.000 1.288 49 Y HN 0.551 nan 8.280 nan 0.000 0.481 50 Y N 2.055 122.374 120.300 0.032 0.000 3.037 50 Y HA -0.320 4.232 4.550 0.003 0.000 0.204 50 Y C 0.959 176.810 175.900 -0.083 0.000 1.275 50 Y CA 1.485 59.530 58.100 -0.091 0.000 1.066 50 Y CB -1.699 36.680 38.460 -0.136 0.000 1.305 50 Y HN 1.080 nan 8.280 nan 0.000 0.499 51 T N -2.658 111.849 114.554 -0.078 0.000 12.655 51 T HA -0.354 3.998 4.350 0.002 0.000 0.417 51 T C 0.916 175.674 174.700 0.097 0.000 1.457 51 T CA 2.936 65.064 62.100 0.046 0.000 2.398 51 T CB -1.642 67.290 68.868 0.107 0.000 2.819 51 T HN 1.312 nan 8.240 nan 0.000 0.750 52 S N -0.487 115.209 115.700 -0.007 0.000 2.817 52 S HA 0.326 4.797 4.470 0.002 0.000 0.262 52 S C 0.162 174.714 174.600 -0.080 0.000 1.051 52 S CA 0.172 58.366 58.200 -0.011 0.000 1.185 52 S CB 0.730 63.922 63.200 -0.014 0.000 1.152 52 S HN 0.504 nan 8.310 nan 0.000 0.653 53 T N 4.223 118.650 114.554 -0.212 0.000 2.737 53 T HA 0.494 4.846 4.350 0.002 0.000 0.296 53 T C -0.334 174.204 174.700 -0.270 0.000 0.922 53 T CA -0.269 61.626 62.100 -0.343 0.000 1.079 53 T CB 0.445 68.869 68.868 -0.739 0.000 0.892 53 T HN 0.131 nan 8.240 nan 0.000 0.514 54 L N 4.026 125.201 121.223 -0.079 0.000 2.453 54 L HA 0.230 4.571 4.340 0.002 0.000 0.272 54 L C 0.748 177.704 176.870 0.142 0.000 1.182 54 L CA 0.067 54.926 54.840 0.031 0.000 0.858 54 L CB -0.071 42.016 42.059 0.047 0.000 1.120 54 L HN 0.619 nan 8.230 nan 0.000 0.474 55 H N 1.291 120.416 119.070 0.093 0.000 2.597 55 H HA 0.257 4.814 4.556 0.002 0.000 0.370 55 H C -0.012 175.360 175.328 0.074 0.000 1.281 55 H CA -0.577 55.562 56.048 0.152 0.000 1.422 55 H CB 0.754 30.577 29.762 0.103 0.000 1.524 55 H HN 0.631 nan 8.280 nan 0.000 0.607 56 S N 1.200 116.679 115.700 -0.370 0.000 2.737 56 S HA 0.208 4.680 4.470 0.002 0.000 0.315 56 S C 1.271 175.743 174.600 -0.214 0.000 1.236 56 S CA 1.041 59.049 58.200 -0.320 0.000 1.093 56 S CB -0.625 62.260 63.200 -0.524 0.000 0.832 56 S HN 1.001 nan 8.310 nan 0.000 0.507 57 G N 2.237 110.983 108.800 -0.090 0.000 2.205 57 G HA2 -0.270 3.692 3.960 0.002 0.000 0.261 57 G HA3 -0.270 3.692 3.960 0.002 0.000 0.261 57 G C 0.202 175.094 174.900 -0.013 0.000 0.980 57 G CA 0.041 45.112 45.100 -0.048 0.000 0.632 57 G HN 0.756 nan 8.290 nan 0.000 0.533 58 V N 3.805 123.714 119.914 -0.009 0.000 2.521 58 V HA 0.366 4.488 4.120 0.002 0.000 0.286 58 V C -0.705 175.448 176.094 0.099 0.000 1.034 58 V CA -0.853 61.459 62.300 0.020 0.000 1.045 58 V CB 0.841 32.654 31.823 -0.017 0.000 0.974 58 V HN 0.323 nan 8.190 nan 0.000 0.480 59 P HA 0.094 nan 4.420 nan 0.000 0.269 59 P C 0.830 178.247 177.300 0.195 0.000 1.215 59 P CA -0.164 63.042 63.100 0.177 0.000 0.780 59 P CB 0.627 32.439 31.700 0.186 0.000 0.898 60 S N 1.786 117.543 115.700 0.094 0.000 2.507 60 S HA -0.162 4.310 4.470 0.002 0.000 0.235 60 S C 1.525 176.135 174.600 0.016 0.000 0.988 60 S CA 0.339 58.572 58.200 0.057 0.000 0.944 60 S CB -0.758 62.455 63.200 0.022 0.000 0.762 60 S HN 0.597 nan 8.310 nan 0.000 0.526 61 R N -0.177 120.304 120.500 -0.033 0.000 2.237 61 R HA 0.107 4.448 4.340 0.002 0.000 0.219 61 R C -0.409 175.719 176.300 -0.287 0.000 1.080 61 R CA 0.427 56.420 56.100 -0.179 0.000 0.995 61 R CB -0.619 29.515 30.300 -0.277 0.000 0.875 61 R HN 0.403 nan 8.270 nan 0.000 0.462 62 F N 2.030 121.949 119.950 -0.051 0.000 2.404 62 F HA 0.288 4.817 4.527 0.002 0.000 0.345 62 F C 0.463 176.215 175.800 -0.081 0.000 1.110 62 F CA -0.249 57.705 58.000 -0.078 0.000 1.130 62 F CB 1.624 40.597 39.000 -0.046 0.000 1.129 62 F HN 0.077 nan 8.300 nan 0.000 0.500 63 S N 1.362 117.087 115.700 0.041 0.000 2.556 63 S HA 0.926 5.397 4.470 0.002 0.000 0.271 63 S C -0.701 173.878 174.600 -0.034 0.000 1.135 63 S CA -0.873 57.331 58.200 0.006 0.000 0.858 63 S CB 1.772 64.956 63.200 -0.026 0.000 1.114 63 S HN 0.911 nan 8.310 nan 0.000 0.468 64 G N 0.322 109.129 108.800 0.011 0.000 2.524 64 G HA2 0.750 4.712 3.960 0.002 0.000 0.310 64 G HA3 0.750 4.712 3.960 0.002 0.000 0.310 64 G C -0.757 174.197 174.900 0.089 0.000 1.279 64 G CA -0.502 44.635 45.100 0.062 0.000 0.974 64 G HN 1.540 nan 8.290 nan 0.000 0.484 65 S N -0.741 115.038 115.700 0.133 0.000 2.671 65 S HA 0.975 5.446 4.470 0.002 0.000 0.277 65 S C -0.097 174.575 174.600 0.121 0.000 1.165 65 S CA -0.123 58.132 58.200 0.091 0.000 0.822 65 S CB 1.786 64.998 63.200 0.021 0.000 1.150 65 S HN 2.587 nan 8.310 nan 0.000 0.479 66 G N -0.353 108.443 108.800 -0.006 0.000 2.355 66 G HA2 0.443 4.405 3.960 0.002 0.000 0.619 66 G HA3 0.443 4.405 3.960 0.002 0.000 0.619 66 G C -0.773 173.915 174.900 -0.354 0.000 1.337 66 G CA -0.061 44.871 45.100 -0.279 0.000 0.993 66 G HN 1.658 nan 8.290 nan 0.000 0.599 67 S N -1.722 113.531 115.700 -0.744 0.000 2.615 67 S HA 0.789 5.261 4.470 0.002 0.000 0.268 67 S C 1.180 175.442 174.600 -0.563 0.000 1.146 67 S CA 1.253 59.121 58.200 -0.553 0.000 0.818 67 S CB 0.911 63.999 63.200 -0.185 0.000 1.111 67 S HN 2.922 nan 8.310 nan 0.000 0.465 68 G N 2.100 110.694 108.800 -0.344 0.000 2.774 68 G HA2 -0.331 3.631 3.960 0.002 0.000 0.342 68 G HA3 -0.331 3.631 3.960 0.002 0.000 0.342 68 G C 0.932 175.826 174.900 -0.011 0.000 1.185 68 G CA 1.504 46.516 45.100 -0.147 0.000 0.956 68 G HN 1.206 nan 8.290 nan 0.000 0.561 69 T N 0.694 115.208 114.554 -0.067 0.000 3.003 69 T HA 0.367 4.719 4.350 0.002 0.000 0.261 69 T C -0.243 174.462 174.700 0.008 0.000 1.003 69 T CA 0.786 62.926 62.100 0.068 0.000 0.917 69 T CB 0.173 69.057 68.868 0.027 0.000 1.084 69 T HN 0.397 nan 8.240 nan 0.000 0.522 70 D N 0.823 121.041 120.400 -0.303 0.000 2.344 70 D HA 0.497 5.139 4.640 0.002 0.000 0.239 70 D C -1.328 174.692 176.300 -0.466 0.000 1.064 70 D CA -0.247 53.620 54.000 -0.221 0.000 0.829 70 D CB 0.976 41.687 40.800 -0.148 0.000 1.129 70 D HN 0.183 nan 8.370 nan 0.000 0.506 71 Y N 0.415 120.769 120.300 0.090 0.000 2.536 71 Y HA 0.673 5.224 4.550 0.002 0.000 0.347 71 Y C 0.051 176.123 175.900 0.287 0.000 1.000 71 Y CA -0.816 57.387 58.100 0.171 0.000 1.051 71 Y CB 2.365 40.920 38.460 0.158 0.000 1.259 71 Y HN 0.167 nan 8.280 nan 0.000 0.468 72 S N 1.732 117.678 115.700 0.410 0.000 2.546 72 S HA 0.623 5.095 4.470 0.002 0.000 0.274 72 S C -2.033 172.536 174.600 -0.051 0.000 1.121 72 S CA -0.617 57.697 58.200 0.192 0.000 0.887 72 S CB 1.875 65.096 63.200 0.035 0.000 1.094 72 S HN 0.502 nan 8.310 nan 0.000 0.474 73 L N 2.571 123.432 121.223 -0.603 0.000 2.333 73 L HA 0.764 5.106 4.340 0.002 0.000 0.280 73 L C -0.805 175.770 176.870 -0.492 0.000 1.004 73 L CA 0.363 54.660 54.840 -0.905 0.000 0.820 73 L CB 1.560 42.551 42.059 -1.780 0.000 1.247 73 L HN 0.618 nan 8.230 nan 0.000 0.416 74 T N 6.366 120.731 114.554 -0.316 0.000 2.824 74 T HA 0.598 4.950 4.350 0.002 0.000 0.282 74 T C -0.295 174.244 174.700 -0.269 0.000 0.993 74 T CA -0.153 61.796 62.100 -0.252 0.000 0.967 74 T CB 1.031 69.796 68.868 -0.172 0.000 0.960 74 T HN 0.453 nan 8.240 nan 0.000 0.441 75 I N 2.280 122.653 120.570 -0.328 0.000 2.328 75 I HA 0.257 4.428 4.170 0.002 0.000 0.287 75 I C 1.470 177.395 176.117 -0.319 0.000 1.012 75 I CA -0.452 60.568 61.300 -0.467 0.000 1.195 75 I CB 1.581 39.242 38.000 -0.566 0.000 1.350 75 I HN 0.595 nan 8.210 nan 0.000 0.464 76 S N 4.824 120.355 115.700 -0.282 0.000 2.365 76 S HA -0.151 4.321 4.470 0.002 0.000 0.225 76 S C 0.391 174.897 174.600 -0.158 0.000 1.039 76 S CA 1.666 59.754 58.200 -0.186 0.000 1.033 76 S CB -0.220 62.884 63.200 -0.159 0.000 0.887 76 S HN 0.839 nan 8.310 nan 0.000 0.447 77 N N 0.378 118.970 118.700 -0.179 0.000 2.621 77 N HA 0.360 5.101 4.740 0.002 0.000 0.271 77 N C -1.536 173.888 175.510 -0.144 0.000 1.181 77 N CA -0.410 52.562 53.050 -0.130 0.000 0.805 77 N CB 1.053 39.480 38.487 -0.099 0.000 1.351 77 N HN 0.049 nan 8.380 nan 0.000 0.539 78 L N 1.236 122.381 121.223 -0.130 0.000 2.601 78 L HA 0.047 4.389 4.340 0.002 0.000 0.277 78 L C 0.137 176.969 176.870 -0.063 0.000 1.219 78 L CA 1.058 55.832 54.840 -0.110 0.000 0.915 78 L CB 0.069 42.084 42.059 -0.072 0.000 1.160 78 L HN 0.514 nan 8.230 nan 0.000 0.494 79 E N 3.462 123.636 120.200 -0.043 0.000 2.232 79 E HA 0.108 4.459 4.350 0.002 0.000 0.264 79 E C 0.191 176.809 176.600 0.030 0.000 0.973 79 E CA -0.573 55.824 56.400 -0.005 0.000 0.849 79 E CB 1.406 31.110 29.700 0.007 0.000 1.198 79 E HN 0.664 nan 8.360 nan 0.000 0.407 80 E N 1.340 121.557 120.200 0.029 0.000 2.118 80 E HA -0.242 4.109 4.350 0.002 0.000 0.195 80 E C 1.528 178.167 176.600 0.065 0.000 0.992 80 E CA 1.765 58.188 56.400 0.039 0.000 0.804 80 E CB 0.129 29.843 29.700 0.023 0.000 0.741 80 E HN 0.558 nan 8.360 nan 0.000 0.458 81 E N -0.180 120.065 120.200 0.075 0.000 2.409 81 E HA -0.171 4.180 4.350 0.002 0.000 0.198 81 E C 0.837 177.530 176.600 0.153 0.000 1.024 81 E CA 1.059 57.517 56.400 0.097 0.000 0.861 81 E CB 0.082 29.837 29.700 0.091 0.000 0.788 81 E HN 0.226 nan 8.360 nan 0.000 0.521 82 D N 0.868 121.378 120.400 0.184 0.000 2.349 82 D HA 0.041 4.683 4.640 0.002 0.000 0.215 82 D C 0.301 176.797 176.300 0.328 0.000 1.016 82 D CA 0.118 54.305 54.000 0.311 0.000 0.870 82 D CB 0.201 41.157 40.800 0.261 0.000 0.917 82 D HN 0.214 nan 8.370 nan 0.000 0.524 83 I N 1.893 122.588 120.570 0.210 0.000 2.576 83 I HA 0.294 4.466 4.170 0.002 0.000 0.288 83 I C 0.761 176.993 176.117 0.192 0.000 1.126 83 I CA -0.007 61.414 61.300 0.202 0.000 1.362 83 I CB -0.810 37.267 38.000 0.129 0.000 1.419 83 I HN -0.134 nan 8.210 nan 0.000 0.533 84 A N 6.731 129.704 122.820 0.255 0.000 2.457 84 A HA 0.630 4.951 4.320 0.002 0.000 0.305 84 A C -1.713 175.999 177.584 0.213 0.000 1.110 84 A CA -0.615 51.500 52.037 0.131 0.000 0.616 84 A CB 0.850 19.791 19.000 -0.099 0.000 1.371 84 A HN 0.328 nan 8.150 nan 0.000 0.525 85 F N 0.831 120.746 119.950 -0.059 0.000 2.427 85 F HA 0.769 5.297 4.527 0.003 0.000 0.346 85 F C -1.401 174.395 175.800 -0.007 0.000 1.120 85 F CA -0.812 57.242 58.000 0.090 0.000 1.033 85 F CB 0.927 39.997 39.000 0.117 0.000 1.126 85 F HN 0.432 nan 8.300 nan 0.000 0.462 86 Y N 6.437 126.570 120.300 -0.279 0.000 2.429 86 Y HA 0.588 5.139 4.550 0.002 0.000 0.342 86 Y C -0.765 175.049 175.900 -0.143 0.000 1.004 86 Y CA -0.971 57.051 58.100 -0.129 0.000 1.075 86 Y CB 1.611 40.069 38.460 -0.004 0.000 1.214 86 Y HN 0.499 nan 8.280 nan 0.000 0.455 87 F N 0.436 120.470 119.950 0.140 0.000 2.619 87 F HA 0.751 5.280 4.527 0.003 0.000 0.308 87 F C -0.786 175.201 175.800 0.312 0.000 1.097 87 F CA -1.857 56.222 58.000 0.131 0.000 0.953 87 F CB 0.249 39.221 39.000 -0.046 0.000 1.287 87 F HN 0.584 nan 8.300 nan 0.000 0.446 88 c N 1.391 120.149 118.600 0.263 0.000 2.335 88 c HA 0.837 5.408 4.570 0.002 0.000 0.363 88 c C -0.537 173.667 174.090 0.190 0.000 1.198 88 c CA -0.465 55.740 56.329 -0.206 0.000 2.279 88 c CB 1.448 43.441 42.510 -0.863 0.000 2.334 88 c HN 1.105 nan 8.230 nan 0.000 0.559 89 Q N 1.191 120.995 119.800 0.006 0.000 2.271 89 Q HA 0.440 4.781 4.340 0.002 0.000 0.268 89 Q C -1.355 174.532 176.000 -0.189 0.000 1.021 89 Q CA -0.120 55.684 55.803 0.002 0.000 0.802 89 Q CB 1.915 30.763 28.738 0.184 0.000 1.282 89 Q HN 0.924 nan 8.270 nan 0.000 0.431 90 Q N 1.293 120.972 119.800 -0.202 0.000 2.261 90 Q HA 0.587 4.929 4.340 0.002 0.000 0.252 90 Q C 0.106 176.011 176.000 -0.158 0.000 0.915 90 Q CA -0.142 55.556 55.803 -0.174 0.000 0.915 90 Q CB 1.425 30.092 28.738 -0.118 0.000 1.204 90 Q HN 0.656 nan 8.270 nan 0.000 0.421 91 G N 1.409 110.109 108.800 -0.167 0.000 3.993 91 G HA2 0.335 4.296 3.960 0.002 0.000 0.294 91 G HA3 0.335 4.296 3.960 0.002 0.000 0.294 91 G C 0.542 175.331 174.900 -0.184 0.000 1.043 91 G CA -0.138 44.698 45.100 -0.440 0.000 0.839 91 G HN 0.797 nan 8.290 nan 0.000 0.516 92 G N -0.126 108.696 108.800 0.037 0.000 2.539 92 G HA2 0.467 4.429 3.960 0.002 0.000 0.215 92 G HA3 0.467 4.429 3.960 0.002 0.000 0.215 92 G C 0.552 175.498 174.900 0.076 0.000 1.141 92 G CA 0.975 46.118 45.100 0.072 0.000 0.806 92 G HN 0.871 nan 8.290 nan 0.000 0.533 93 A N -0.755 122.148 122.820 0.139 0.000 2.604 93 A HA 0.670 4.991 4.320 0.002 0.000 0.295 93 A C -1.007 176.536 177.584 -0.067 0.000 1.067 93 A CA -0.689 51.376 52.037 0.046 0.000 0.683 93 A CB 0.820 19.828 19.000 0.013 0.000 1.281 93 A HN 0.114 nan 8.150 nan 0.000 0.407 94 L N 2.537 123.611 121.223 -0.248 0.000 2.395 94 L HA 0.449 4.790 4.340 0.002 0.000 0.269 94 L C -1.519 175.203 176.870 -0.246 0.000 1.133 94 L CA -1.457 53.112 54.840 -0.451 0.000 0.812 94 L CB 0.467 42.264 42.059 -0.437 0.000 1.125 94 L HN 0.608 nan 8.230 nan 0.000 0.452 95 P HA 0.232 nan 4.420 nan 0.000 0.277 95 P C -0.853 176.280 177.300 -0.278 0.000 1.240 95 P CA -0.469 62.431 63.100 -0.333 0.000 0.798 95 P CB 0.575 32.165 31.700 -0.184 0.000 0.979 96 F N 0.828 120.690 119.950 -0.146 0.000 2.506 96 F HA 0.316 4.845 4.527 0.002 0.000 0.351 96 F C 1.554 177.171 175.800 -0.304 0.000 1.136 96 F CA 0.249 58.112 58.000 -0.229 0.000 1.298 96 F CB -0.042 38.803 39.000 -0.260 0.000 1.145 96 F HN 0.318 nan 8.300 nan 0.000 0.593 97 T N -0.671 113.782 114.554 -0.168 0.000 2.883 97 T HA 0.752 5.103 4.350 0.002 0.000 0.301 97 T C -1.088 173.402 174.700 -0.350 0.000 1.158 97 T CA -0.871 61.094 62.100 -0.226 0.000 1.007 97 T CB 1.525 70.357 68.868 -0.061 0.000 1.186 97 T HN 0.150 nan 8.240 nan 0.000 0.499 98 F N 0.230 120.214 119.950 0.056 0.000 2.523 98 F HA 0.733 5.262 4.527 0.003 0.000 0.329 98 F C 1.211 177.051 175.800 0.066 0.000 1.061 98 F CA -0.597 57.449 58.000 0.076 0.000 0.967 98 F CB 1.577 40.605 39.000 0.047 0.000 1.218 98 F HN 1.027 nan 8.300 nan 0.000 0.480 99 G N -0.255 108.725 108.800 0.299 0.000 2.606 99 G HA2 0.340 4.302 3.960 0.002 0.000 0.252 99 G HA3 0.340 4.302 3.960 0.002 0.000 0.252 99 G C 0.536 175.569 174.900 0.222 0.000 1.206 99 G CA -0.134 45.091 45.100 0.209 0.000 0.861 99 G HN 0.745 nan 8.290 nan 0.000 0.561 100 S N -0.757 115.051 115.700 0.179 0.000 2.603 100 S HA 0.429 4.900 4.470 0.002 0.000 0.220 100 S C 1.178 175.919 174.600 0.234 0.000 0.967 100 S CA 0.497 58.804 58.200 0.178 0.000 0.920 100 S CB -0.509 62.777 63.200 0.144 0.000 0.773 100 S HN 2.328 nan 8.310 nan 0.000 0.529 101 G N -0.376 108.530 108.800 0.178 0.000 2.663 101 G HA2 0.095 4.057 3.960 0.002 0.000 0.686 101 G HA3 0.095 4.057 3.960 0.002 0.000 0.686 101 G C -0.753 174.174 174.900 0.044 0.000 1.246 101 G CA -0.597 44.476 45.100 -0.045 0.000 0.795 101 G HN 0.448 nan 8.290 nan 0.000 0.627 102 T N 1.148 115.633 114.554 -0.115 0.000 2.949 102 T HA 0.534 4.885 4.350 0.002 0.000 0.300 102 T C -0.143 174.707 174.700 0.249 0.000 0.988 102 T CA -0.568 61.609 62.100 0.129 0.000 0.993 102 T CB 1.633 70.579 68.868 0.130 0.000 0.984 102 T HN 0.708 nan 8.240 nan 0.000 0.442 103 K N 4.215 124.844 120.400 0.382 0.000 2.248 103 K HA 0.510 4.831 4.320 0.002 0.000 0.281 103 K C -0.570 176.215 176.600 0.308 0.000 1.054 103 K CA -0.576 55.979 56.287 0.447 0.000 0.903 103 K CB 0.140 32.872 32.500 0.387 0.000 1.077 103 K HN 0.499 nan 8.250 nan 0.000 0.474 104 L N 2.765 124.182 121.223 0.324 0.000 2.421 104 L HA 0.726 5.067 4.340 0.002 0.000 0.263 104 L C 0.060 177.064 176.870 0.224 0.000 1.122 104 L CA -0.932 54.054 54.840 0.243 0.000 0.804 104 L CB 1.538 43.744 42.059 0.245 0.000 1.150 104 L HN 0.787 nan 8.230 nan 0.000 0.457 105 A N 2.212 125.149 122.820 0.195 0.000 2.587 105 A HA 0.705 5.026 4.320 0.002 0.000 0.293 105 A C -0.973 176.707 177.584 0.159 0.000 1.087 105 A CA -0.605 51.554 52.037 0.203 0.000 0.692 105 A CB 1.292 20.471 19.000 0.298 0.000 1.291 105 A HN 0.570 nan 8.150 nan 0.000 0.407 106 I N 1.424 122.068 120.570 0.124 0.000 2.395 106 I HA 0.242 4.414 4.170 0.002 0.000 0.289 106 I C 0.563 176.718 176.117 0.064 0.000 1.023 106 I CA -0.333 61.005 61.300 0.063 0.000 1.350 106 I CB 1.385 39.389 38.000 0.006 0.000 1.409 106 I HN 0.717 nan 8.210 nan 0.000 0.507 107 K N 7.324 127.744 120.400 0.033 0.000 2.218 107 K HA 0.425 4.746 4.320 0.002 0.000 0.276 107 K C -0.353 176.096 176.600 -0.251 0.000 1.022 107 K CA -0.393 55.880 56.287 -0.024 0.000 0.946 107 K CB 0.891 33.422 32.500 0.051 0.000 1.000 107 K HN 0.732 nan 8.250 nan 0.000 0.468 108 R N 1.587 121.707 120.500 -0.633 0.000 2.885 108 R HA 0.625 4.967 4.340 0.002 0.000 0.260 108 R C -1.262 174.784 176.300 -0.424 0.000 1.107 108 R CA -1.065 54.739 56.100 -0.493 0.000 0.978 108 R CB 0.704 30.707 30.300 -0.495 0.000 1.227 108 R HN 0.491 nan 8.270 nan 0.000 0.473 109 A N 1.096 123.800 122.820 -0.194 0.000 2.483 109 A HA 0.171 4.493 4.320 0.002 0.000 0.238 109 A C -0.593 177.031 177.584 0.067 0.000 1.070 109 A CA -0.157 51.856 52.037 -0.039 0.000 0.770 109 A CB -0.178 18.816 19.000 -0.011 0.000 1.008 109 A HN 0.671 nan 8.150 nan 0.000 0.497 110 D N 0.518 121.037 120.400 0.198 0.000 2.472 110 D HA 0.424 5.065 4.640 0.002 0.000 0.237 110 D C 0.132 176.591 176.300 0.265 0.000 1.141 110 D CA 1.501 55.696 54.000 0.325 0.000 0.875 110 D CB 0.858 41.808 40.800 0.249 0.000 1.192 110 D HN 0.752 nan 8.370 nan 0.000 0.450 111 A N 1.116 124.145 122.820 0.350 0.000 2.408 111 A HA 0.675 4.996 4.320 0.002 0.000 0.295 111 A C -0.395 177.342 177.584 0.254 0.000 1.040 111 A CA -0.708 51.481 52.037 0.254 0.000 0.707 111 A CB 1.427 20.558 19.000 0.219 0.000 1.235 111 A HN 0.548 nan 8.150 nan 0.000 0.418 112 A N 3.876 126.797 122.820 0.169 0.000 2.371 112 A HA 0.709 5.031 4.320 0.002 0.000 0.257 112 A C -2.219 175.388 177.584 0.038 0.000 1.089 112 A CA -1.261 50.828 52.037 0.087 0.000 0.794 112 A CB -0.369 18.684 19.000 0.089 0.000 1.029 112 A HN 0.602 nan 8.150 nan 0.000 0.488 113 P HA 0.162 nan 4.420 nan 0.000 0.271 113 P C -0.409 176.929 177.300 0.064 0.000 1.218 113 P CA 0.117 63.254 63.100 0.062 0.000 0.780 113 P CB 0.438 32.079 31.700 -0.098 0.000 0.901 114 T N 1.811 116.430 114.554 0.108 0.000 2.744 114 T HA 0.306 4.657 4.350 0.002 0.000 0.291 114 T C 0.077 174.835 174.700 0.098 0.000 0.957 114 T CA -0.297 61.853 62.100 0.084 0.000 1.002 114 T CB 0.286 69.205 68.868 0.085 0.000 0.919 114 T HN 0.077 nan 8.240 nan 0.000 0.468 115 V N 3.774 123.723 119.914 0.059 0.000 2.398 115 V HA 0.564 4.685 4.120 0.002 0.000 0.286 115 V C 0.039 176.159 176.094 0.043 0.000 1.026 115 V CA -0.663 61.666 62.300 0.049 0.000 0.868 115 V CB 1.628 33.441 31.823 -0.016 0.000 0.982 115 V HN 0.939 nan 8.190 nan 0.000 0.443 116 S N 5.136 120.885 115.700 0.081 0.000 2.538 116 S HA 0.704 5.176 4.470 0.002 0.000 0.288 116 S C -0.640 173.866 174.600 -0.157 0.000 1.108 116 S CA -0.441 57.743 58.200 -0.027 0.000 0.971 116 S CB 2.045 65.313 63.200 0.113 0.000 1.041 116 S HN 0.695 nan 8.310 nan 0.000 0.483 117 I N 2.525 122.881 120.570 -0.357 0.000 2.474 117 I HA 0.637 4.808 4.170 0.002 0.000 0.294 117 I C -1.894 173.892 176.117 -0.550 0.000 1.005 117 I CA -1.065 60.094 61.300 -0.236 0.000 1.113 117 I CB 0.891 38.913 38.000 0.037 0.000 1.289 117 I HN 0.555 nan 8.210 nan 0.000 0.436 118 F N 7.537 127.485 119.950 -0.005 0.000 2.507 118 F HA 0.533 5.062 4.527 0.002 0.000 0.328 118 F C -2.241 173.439 175.800 -0.199 0.000 1.136 118 F CA -2.152 55.772 58.000 -0.127 0.000 0.930 118 F CB 1.337 40.263 39.000 -0.124 0.000 1.166 118 F HN 0.278 nan 8.300 nan 0.000 0.436 119 P HA 0.189 nan 4.420 nan 0.000 0.272 119 P C -2.567 174.612 177.300 -0.201 0.000 1.240 119 P CA -1.187 61.652 63.100 -0.435 0.000 0.791 119 P CB -0.003 31.233 31.700 -0.773 0.000 0.978 120 P HA 0.007 nan 4.420 nan 0.000 0.267 120 P C -0.060 177.138 177.300 -0.171 0.000 1.200 120 P CA 0.291 63.219 63.100 -0.286 0.000 0.772 120 P CB 0.099 31.480 31.700 -0.530 0.000 0.855 121 S N 0.480 116.104 115.700 -0.127 0.000 2.614 121 S HA 0.127 4.599 4.470 0.002 0.000 0.265 121 S C 1.368 175.926 174.600 -0.070 0.000 1.303 121 S CA 0.091 58.243 58.200 -0.080 0.000 1.000 121 S CB 0.480 63.641 63.200 -0.065 0.000 0.935 121 S HN 0.487 nan 8.310 nan 0.000 0.551 122 S N 0.012 115.688 115.700 -0.040 0.000 2.406 122 S HA -0.169 4.303 4.470 0.002 0.000 0.228 122 S C 1.659 176.242 174.600 -0.029 0.000 1.020 122 S CA 0.872 59.057 58.200 -0.024 0.000 0.965 122 S CB -0.793 62.402 63.200 -0.008 0.000 0.798 122 S HN 0.895 nan 8.310 nan 0.000 0.488 123 E N 1.424 121.604 120.200 -0.033 0.000 2.077 123 E HA -0.280 4.071 4.350 0.002 0.000 0.193 123 E C 2.305 178.880 176.600 -0.042 0.000 0.989 123 E CA 1.257 57.638 56.400 -0.032 0.000 0.800 123 E CB -0.295 29.387 29.700 -0.031 0.000 0.746 123 E HN 0.749 nan 8.360 nan 0.000 0.452 124 Q N 0.282 120.046 119.800 -0.061 0.000 2.079 124 Q HA -0.137 4.204 4.340 0.002 0.000 0.200 124 Q C 2.443 178.402 176.000 -0.068 0.000 0.974 124 Q CA 1.179 56.938 55.803 -0.073 0.000 0.840 124 Q CB -0.027 28.648 28.738 -0.105 0.000 0.898 124 Q HN 0.397 nan 8.270 nan 0.000 0.430 125 L N 0.048 121.228 121.223 -0.071 0.000 2.042 125 L HA -0.218 4.123 4.340 0.002 0.000 0.210 125 L C 2.408 179.266 176.870 -0.019 0.000 1.076 125 L CA 1.667 56.478 54.840 -0.049 0.000 0.749 125 L CB -0.626 41.412 42.059 -0.034 0.000 0.893 125 L HN 0.313 nan 8.230 nan 0.000 0.432 126 T N -0.937 113.607 114.554 -0.017 0.000 2.849 126 T HA -0.150 4.201 4.350 0.002 0.000 0.270 126 T C 1.846 176.539 174.700 -0.012 0.000 1.066 126 T CA 1.555 63.649 62.100 -0.009 0.000 1.130 126 T CB -0.201 68.661 68.868 -0.010 0.000 0.864 126 T HN 0.529 nan 8.240 nan 0.000 0.481 127 S N -0.049 115.638 115.700 -0.021 0.000 2.593 127 S HA 0.390 4.861 4.470 0.002 0.000 0.217 127 S C 1.758 176.347 174.600 -0.019 0.000 0.966 127 S CA 0.518 58.706 58.200 -0.021 0.000 0.914 127 S CB -0.024 63.160 63.200 -0.027 0.000 0.776 127 S HN 0.674 nan 8.310 nan 0.000 0.523 128 G N -0.215 108.575 108.800 -0.017 0.000 2.176 128 G HA2 -0.058 3.903 3.960 0.002 0.000 0.232 128 G HA3 -0.058 3.903 3.960 0.002 0.000 0.232 128 G C 0.312 175.198 174.900 -0.022 0.000 0.986 128 G CA -0.280 44.814 45.100 -0.010 0.000 0.643 128 G HN 1.123 nan 8.290 nan 0.000 0.522 129 G N -0.787 107.985 108.800 -0.047 0.000 2.471 129 G HA2 0.850 4.812 3.960 0.002 0.000 0.332 129 G HA3 0.850 4.812 3.960 0.002 0.000 0.332 129 G C -0.337 174.485 174.900 -0.130 0.000 1.176 129 G CA -0.076 44.980 45.100 -0.073 0.000 0.949 129 G HN 1.654 nan 8.290 nan 0.000 0.488 130 A N 0.674 123.389 122.820 -0.175 0.000 2.679 130 A HA 0.667 4.989 4.320 0.002 0.000 0.288 130 A C -0.276 177.117 177.584 -0.319 0.000 1.160 130 A CA -0.419 51.417 52.037 -0.335 0.000 0.763 130 A CB 0.980 19.694 19.000 -0.477 0.000 1.270 130 A HN 0.637 nan 8.150 nan 0.000 0.417 131 S N 0.864 116.392 115.700 -0.287 0.000 2.442 131 S HA 0.564 5.036 4.470 0.002 0.000 0.297 131 S C -0.079 174.370 174.600 -0.251 0.000 1.131 131 S CA -0.403 57.648 58.200 -0.249 0.000 1.092 131 S CB 1.342 64.434 63.200 -0.180 0.000 0.998 131 S HN 0.598 nan 8.310 nan 0.000 0.478 132 V N 4.320 124.078 119.914 -0.259 0.000 2.370 132 V HA 0.528 4.649 4.120 0.002 0.000 0.283 132 V C -0.021 176.078 176.094 0.009 0.000 1.023 132 V CA -0.633 61.610 62.300 -0.094 0.000 0.857 132 V CB 1.467 33.274 31.823 -0.026 0.000 0.985 132 V HN 0.643 nan 8.190 nan 0.000 0.443 133 V N 5.630 125.623 119.914 0.132 0.000 2.628 133 V HA 0.693 4.814 4.120 0.002 0.000 0.306 133 V C -0.618 175.586 176.094 0.182 0.000 1.045 133 V CA -0.344 62.017 62.300 0.100 0.000 0.905 133 V CB 1.737 33.452 31.823 -0.180 0.000 0.997 133 V HN 1.025 nan 8.190 nan 0.000 0.436 134 c N 7.211 125.883 118.600 0.121 0.000 2.369 134 c HA 0.767 5.338 4.570 0.002 0.000 0.322 134 c C -0.868 173.184 174.090 -0.063 0.000 1.258 134 c CA -0.704 55.633 56.329 0.013 0.000 1.487 134 c CB 0.135 42.594 42.510 -0.085 0.000 2.165 134 c HN 0.787 nan 8.230 nan 0.000 0.483 135 F N 5.759 125.834 119.950 0.208 0.000 2.420 135 F HA 0.655 5.184 4.527 0.002 0.000 0.342 135 F C -0.053 175.814 175.800 0.112 0.000 1.113 135 F CA -0.923 57.171 58.000 0.158 0.000 1.059 135 F CB 1.329 40.447 39.000 0.197 0.000 1.128 135 F HN 0.270 nan 8.300 nan 0.000 0.475 136 L N 4.844 126.254 121.223 0.311 0.000 2.337 136 L HA 0.418 4.759 4.340 0.002 0.000 0.269 136 L C -0.586 176.518 176.870 0.390 0.000 1.018 136 L CA -0.278 54.703 54.840 0.236 0.000 0.876 136 L CB 0.362 42.476 42.059 0.091 0.000 1.236 136 L HN 0.422 nan 8.230 nan 0.000 0.436 137 N N 2.008 120.888 118.700 0.300 0.000 2.361 137 N HA 0.369 5.111 4.740 0.002 0.000 0.302 137 N C -0.291 175.339 175.510 0.200 0.000 1.074 137 N CA -0.827 52.359 53.050 0.226 0.000 0.850 137 N CB 1.336 39.890 38.487 0.112 0.000 1.228 137 N HN 0.416 nan 8.380 nan 0.000 0.491 138 N N -0.168 118.571 118.700 0.065 0.000 2.708 138 N HA -0.209 4.533 4.740 0.002 0.000 0.255 138 N C -1.280 174.286 175.510 0.094 0.000 1.046 138 N CA 0.509 53.565 53.050 0.010 0.000 0.715 138 N CB -1.431 37.075 38.487 0.032 0.000 0.895 138 N HN 0.458 nan 8.380 nan 0.000 0.545 139 F N -1.640 118.369 119.950 0.099 0.000 2.594 139 F HA 0.856 5.385 4.527 0.003 0.000 0.335 139 F C -0.271 175.708 175.800 0.297 0.000 1.058 139 F CA -1.425 56.611 58.000 0.059 0.000 0.981 139 F CB 1.146 39.996 39.000 -0.249 0.000 1.289 139 F HN 0.014 nan 8.300 nan 0.000 0.490 140 Y N 1.711 122.276 120.300 0.441 0.000 2.480 140 Y HA 0.496 5.048 4.550 0.002 0.000 0.329 140 Y C -3.024 173.182 175.900 0.511 0.000 1.127 140 Y CA -2.267 56.106 58.100 0.456 0.000 1.037 140 Y CB 2.374 40.999 38.460 0.275 0.000 1.320 140 Y HN 0.516 nan 8.280 nan 0.000 0.446 141 P HA 0.152 nan 4.420 nan 0.000 0.279 141 P C -0.034 177.206 177.300 -0.101 0.000 1.282 141 P CA -0.209 62.455 63.100 -0.726 0.000 0.788 141 P CB 1.446 32.797 31.700 -0.582 0.000 1.139 142 K N -0.553 119.576 120.400 -0.452 0.000 2.103 142 K HA -0.096 4.225 4.320 0.002 0.000 0.207 142 K C 0.089 176.678 176.600 -0.018 0.000 1.048 142 K CA 1.220 57.186 56.287 -0.536 0.000 0.930 142 K CB -0.312 31.608 32.500 -0.967 0.000 0.716 142 K HN 0.439 nan 8.250 nan 0.000 0.444 143 D N 0.650 121.013 120.400 -0.061 0.000 2.389 143 D HA 0.197 4.839 4.640 0.002 0.000 0.247 143 D C -0.199 176.142 176.300 0.068 0.000 1.128 143 D CA 0.329 54.320 54.000 -0.016 0.000 0.884 143 D CB 1.383 42.136 40.800 -0.079 0.000 1.194 143 D HN 0.199 nan 8.370 nan 0.000 0.441 144 I N 1.020 121.622 120.570 0.054 0.000 2.947 144 I HA 0.226 4.398 4.170 0.002 0.000 0.301 144 I C -1.803 174.336 176.117 0.037 0.000 1.453 144 I CA -0.688 60.612 61.300 0.000 0.000 0.984 144 I CB 2.326 40.163 38.000 -0.271 0.000 1.333 144 I HN 0.198 nan 8.210 nan 0.000 0.475 145 N N 4.967 123.667 118.700 0.001 0.000 2.249 145 N HA 0.608 5.349 4.740 0.002 0.000 0.296 145 N C -2.132 173.369 175.510 -0.015 0.000 1.051 145 N CA -0.285 52.781 53.050 0.027 0.000 0.815 145 N CB 2.605 41.100 38.487 0.013 0.000 1.487 145 N HN 0.346 nan 8.380 nan 0.000 0.475 146 V N 2.484 122.400 119.914 0.004 0.000 2.604 146 V HA 0.455 4.577 4.120 0.002 0.000 0.305 146 V C -0.196 175.866 176.094 -0.054 0.000 1.043 146 V CA -0.819 61.433 62.300 -0.080 0.000 0.888 146 V CB 1.772 33.528 31.823 -0.111 0.000 0.995 146 V HN 0.662 nan 8.190 nan 0.000 0.429 147 K N 3.253 123.576 120.400 -0.128 0.000 2.345 147 K HA 0.518 4.840 4.320 0.002 0.000 0.255 147 K C -1.788 174.729 176.600 -0.139 0.000 0.934 147 K CA -0.539 55.716 56.287 -0.053 0.000 0.801 147 K CB 1.581 34.062 32.500 -0.032 0.000 1.137 147 K HN 0.600 nan 8.250 nan 0.000 0.424 148 W N 3.018 124.318 121.300 0.000 0.000 2.512 148 W HA 0.444 5.106 4.660 0.002 0.000 0.335 148 W C -0.384 176.123 176.519 -0.020 0.000 1.088 148 W CA -0.474 56.873 57.345 0.002 0.000 1.236 148 W CB 1.715 31.185 29.460 0.017 0.000 1.307 148 W HN 0.354 nan 8.180 nan 0.000 0.567 149 K N 3.146 123.686 120.400 0.234 0.000 2.422 149 K HA 0.590 4.912 4.320 0.002 0.000 0.251 149 K C -1.161 175.444 176.600 0.007 0.000 0.933 149 K CA -0.817 55.516 56.287 0.077 0.000 0.798 149 K CB 2.328 34.823 32.500 -0.007 0.000 1.238 149 K HN 0.314 nan 8.250 nan 0.000 0.428 150 I N 2.534 123.034 120.570 -0.118 0.000 2.389 150 I HA 0.128 4.299 4.170 0.002 0.000 0.288 150 I C -0.506 175.424 176.117 -0.312 0.000 0.999 150 I CA -0.470 60.618 61.300 -0.353 0.000 1.129 150 I CB 1.591 39.356 38.000 -0.392 0.000 1.288 150 I HN 0.687 nan 8.210 nan 0.000 0.444 151 D N 5.342 125.532 120.400 -0.349 0.000 2.737 151 D HA -0.209 4.432 4.640 0.002 0.000 0.233 151 D C 1.183 177.404 176.300 -0.131 0.000 1.155 151 D CA 1.717 55.596 54.000 -0.201 0.000 0.667 151 D CB -0.883 39.850 40.800 -0.111 0.000 1.060 151 D HN 1.150 nan 8.370 nan 0.000 0.427 152 G N -1.303 107.423 108.800 -0.124 0.000 2.179 152 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 152 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 152 G C 0.350 175.214 174.900 -0.061 0.000 0.977 152 G CA 0.615 45.667 45.100 -0.079 0.000 0.641 152 G HN 0.744 nan 8.290 nan 0.000 0.533 153 S N 0.072 115.728 115.700 -0.072 0.000 2.462 153 S HA 0.511 4.983 4.470 0.002 0.000 0.294 153 S C 0.251 174.833 174.600 -0.029 0.000 1.144 153 S CA -0.205 57.966 58.200 -0.049 0.000 1.088 153 S CB 1.272 64.436 63.200 -0.060 0.000 1.009 153 S HN 0.464 nan 8.310 nan 0.000 0.484 154 E N 2.197 122.393 120.200 -0.007 0.000 2.414 154 E HA 0.094 4.445 4.350 0.002 0.000 0.263 154 E C -0.251 176.366 176.600 0.029 0.000 1.000 154 E CA -0.090 56.324 56.400 0.022 0.000 0.914 154 E CB 0.466 30.179 29.700 0.022 0.000 0.948 154 E HN 0.394 nan 8.360 nan 0.000 0.444 155 R N 3.013 123.555 120.500 0.070 0.000 2.439 155 R HA 0.147 4.488 4.340 0.002 0.000 0.310 155 R C -0.054 176.293 176.300 0.078 0.000 0.955 155 R CA -0.082 56.051 56.100 0.054 0.000 0.853 155 R CB 0.984 31.311 30.300 0.045 0.000 1.171 155 R HN 0.637 nan 8.270 nan 0.000 0.449 156 Q N 1.790 121.617 119.800 0.045 0.000 2.471 156 Q HA 0.254 4.596 4.340 0.002 0.000 0.241 156 Q C -0.239 175.774 176.000 0.021 0.000 0.886 156 Q CA -0.316 55.519 55.803 0.054 0.000 0.953 156 Q CB 0.251 29.020 28.738 0.052 0.000 1.108 156 Q HN 0.447 nan 8.270 nan 0.000 0.575 157 N N 1.114 119.815 118.700 0.001 0.000 2.492 157 N HA 0.203 4.944 4.740 0.002 0.000 0.260 157 N C 0.828 176.311 175.510 -0.046 0.000 1.215 157 N CA 1.437 54.480 53.050 -0.013 0.000 0.923 157 N CB 0.967 39.449 38.487 -0.009 0.000 1.092 157 N HN 0.485 nan 8.380 nan 0.000 0.448 158 G N -0.469 108.299 108.800 -0.053 0.000 2.157 158 G HA2 -0.229 3.732 3.960 0.002 0.000 0.239 158 G HA3 -0.229 3.732 3.960 0.002 0.000 0.239 158 G C -0.327 174.489 174.900 -0.140 0.000 0.982 158 G CA -0.019 45.026 45.100 -0.090 0.000 0.650 158 G HN 0.471 nan 8.290 nan 0.000 0.527 159 V N 1.426 121.274 119.914 -0.109 0.000 2.439 159 V HA 0.750 4.872 4.120 0.002 0.000 0.282 159 V C 0.005 176.075 176.094 -0.041 0.000 1.039 159 V CA -0.751 61.481 62.300 -0.114 0.000 0.913 159 V CB 1.621 33.428 31.823 -0.027 0.000 0.983 159 V HN 0.218 nan 8.190 nan 0.000 0.460 160 L N 4.576 125.767 121.223 -0.054 0.000 2.386 160 L HA 0.690 5.032 4.340 0.002 0.000 0.271 160 L C -0.453 176.372 176.870 -0.075 0.000 0.993 160 L CA -0.266 54.551 54.840 -0.039 0.000 0.819 160 L CB 1.971 44.000 42.059 -0.049 0.000 1.294 160 L HN 0.596 nan 8.230 nan 0.000 0.414 161 D N 0.801 121.108 120.400 -0.156 0.000 2.433 161 D HA 0.633 5.274 4.640 0.002 0.000 0.236 161 D C -0.926 174.991 176.300 -0.638 0.000 1.026 161 D CA -0.184 53.551 54.000 -0.441 0.000 0.884 161 D CB 2.526 42.915 40.800 -0.685 0.000 1.384 161 D HN 0.327 nan 8.370 nan 0.000 0.477 162 S N 0.582 115.865 115.700 -0.695 0.000 2.546 162 S HA 0.671 5.142 4.470 0.002 0.000 0.274 162 S C -1.814 172.547 174.600 -0.398 0.000 1.121 162 S CA -0.757 57.209 58.200 -0.389 0.000 0.887 162 S CB 0.978 64.125 63.200 -0.088 0.000 1.094 162 S HN 0.367 nan 8.310 nan 0.000 0.474 163 W N 3.130 124.504 121.300 0.123 0.000 2.739 163 W HA 0.316 4.978 4.660 0.003 0.000 0.331 163 W C 0.166 176.757 176.519 0.120 0.000 1.049 163 W CA -0.803 56.631 57.345 0.148 0.000 1.234 163 W CB 1.512 31.061 29.460 0.148 0.000 1.404 163 W HN 0.805 nan 8.180 nan 0.000 0.477 164 T N -1.143 113.591 114.554 0.300 0.000 2.868 164 T HA 0.070 4.422 4.350 0.002 0.000 0.292 164 T C 0.008 174.843 174.700 0.225 0.000 1.028 164 T CA -0.367 61.847 62.100 0.190 0.000 1.059 164 T CB 1.786 70.706 68.868 0.088 0.000 0.991 164 T HN 0.236 nan 8.240 nan 0.000 0.531 165 D N 0.073 120.557 120.400 0.140 0.000 2.363 165 D HA 0.054 4.695 4.640 0.002 0.000 0.240 165 D C 0.256 176.548 176.300 -0.012 0.000 1.236 165 D CA -0.314 53.762 54.000 0.126 0.000 0.927 165 D CB 0.557 41.399 40.800 0.070 0.000 1.150 165 D HN 0.706 nan 8.370 nan 0.000 0.458 166 Q N 1.035 120.756 119.800 -0.132 0.000 2.286 166 Q HA -0.059 4.283 4.340 0.002 0.000 0.290 166 Q C -0.236 175.580 176.000 -0.307 0.000 1.049 166 Q CA 0.136 55.586 55.803 -0.589 0.000 0.923 166 Q CB 0.446 28.941 28.738 -0.405 0.000 1.183 166 Q HN 0.412 nan 8.270 nan 0.000 0.383 167 D N 2.543 122.753 120.400 -0.316 0.000 2.425 167 D HA -0.058 4.583 4.640 0.002 0.000 0.247 167 D C 0.228 176.451 176.300 -0.129 0.000 1.147 167 D CA 0.190 54.086 54.000 -0.173 0.000 0.879 167 D CB 1.326 42.033 40.800 -0.156 0.000 1.179 167 D HN 0.652 nan 8.370 nan 0.000 0.456 168 S N 2.937 118.590 115.700 -0.079 0.000 2.399 168 S HA -0.131 4.340 4.470 0.002 0.000 0.231 168 S C 1.564 176.136 174.600 -0.047 0.000 1.022 168 S CA 1.180 59.349 58.200 -0.051 0.000 0.983 168 S CB 0.218 63.398 63.200 -0.033 0.000 0.803 168 S HN 0.487 nan 8.310 nan 0.000 0.480 169 K N 0.096 120.464 120.400 -0.054 0.000 2.214 169 K HA 0.056 4.377 4.320 0.002 0.000 0.201 169 K C 1.048 177.615 176.600 -0.055 0.000 1.049 169 K CA 1.147 57.407 56.287 -0.045 0.000 0.978 169 K CB 0.080 32.557 32.500 -0.039 0.000 0.842 169 K HN 0.373 nan 8.250 nan 0.000 0.474 170 D N -1.118 119.240 120.400 -0.070 0.000 2.433 170 D HA 0.081 4.722 4.640 0.002 0.000 0.211 170 D C -0.050 176.191 176.300 -0.099 0.000 1.114 170 D CA -0.035 53.922 54.000 -0.072 0.000 0.837 170 D CB 0.641 41.406 40.800 -0.057 0.000 0.984 170 D HN -0.113 nan 8.370 nan 0.000 0.505 171 S N -1.026 114.599 115.700 -0.125 0.000 3.261 171 S HA -0.198 4.273 4.470 0.002 0.000 0.287 171 S C 0.699 175.194 174.600 -0.175 0.000 1.281 171 S CA 1.186 59.291 58.200 -0.160 0.000 1.053 171 S CB -2.595 60.518 63.200 -0.145 0.000 1.251 171 S HN 0.838 nan 8.310 nan 0.000 0.659 172 T N -1.235 113.217 114.554 -0.170 0.000 2.849 172 T HA 0.725 5.077 4.350 0.002 0.000 0.276 172 T C -0.246 174.203 174.700 -0.418 0.000 0.971 172 T CA -0.500 61.526 62.100 -0.123 0.000 0.949 172 T CB 0.834 69.662 68.868 -0.067 0.000 1.093 172 T HN 0.192 nan 8.240 nan 0.000 0.545 173 Y N -1.072 119.014 120.300 -0.356 0.000 2.570 173 Y HA 0.656 5.208 4.550 0.002 0.000 0.345 173 Y C 0.347 175.755 175.900 -0.820 0.000 1.014 173 Y CA -0.835 56.956 58.100 -0.515 0.000 1.063 173 Y CB 2.759 40.862 38.460 -0.594 0.000 1.272 173 Y HN 0.797 nan 8.280 nan 0.000 0.477 174 S N 2.351 117.926 115.700 -0.208 0.000 2.627 174 S HA 0.747 5.218 4.470 0.002 0.000 0.283 174 S C -1.430 173.346 174.600 0.293 0.000 1.127 174 S CA -0.912 57.306 58.200 0.029 0.000 0.863 174 S CB 2.186 65.408 63.200 0.036 0.000 1.121 174 S HN 0.649 nan 8.310 nan 0.000 0.479 175 M N 1.660 121.487 119.600 0.379 0.000 2.465 175 M HA 0.578 5.060 4.480 0.002 0.000 0.284 175 M C -1.756 174.647 176.300 0.172 0.000 1.212 175 M CA -0.277 55.149 55.300 0.209 0.000 0.910 175 M CB 2.106 34.851 32.600 0.241 0.000 1.725 175 M HN 0.636 nan 8.290 nan 0.000 0.477 176 S N 1.660 117.387 115.700 0.045 0.000 2.513 176 S HA 0.762 5.234 4.470 0.002 0.000 0.299 176 S C -1.469 173.107 174.600 -0.040 0.000 1.087 176 S CA -0.421 57.859 58.200 0.133 0.000 1.012 176 S CB 1.858 65.182 63.200 0.207 0.000 1.044 176 S HN 0.712 nan 8.310 nan 0.000 0.485 177 S N 2.616 118.335 115.700 0.032 0.000 2.594 177 S HA 0.694 5.165 4.470 0.002 0.000 0.296 177 S C -1.248 173.484 174.600 0.221 0.000 1.124 177 S CA -0.385 57.890 58.200 0.125 0.000 1.011 177 S CB 1.376 64.730 63.200 0.257 0.000 1.016 177 S HN 0.708 nan 8.310 nan 0.000 0.485 178 T N 4.849 119.443 114.554 0.066 0.000 2.809 178 T HA 0.432 4.783 4.350 0.002 0.000 0.284 178 T C -1.012 173.502 174.700 -0.311 0.000 0.992 178 T CA -0.416 61.637 62.100 -0.079 0.000 0.957 178 T CB 1.084 69.891 68.868 -0.102 0.000 0.942 178 T HN 0.556 nan 8.240 nan 0.000 0.439 179 L N 4.252 125.067 121.223 -0.680 0.000 2.257 179 L HA 0.578 4.919 4.340 0.002 0.000 0.290 179 L C -0.274 176.333 176.870 -0.440 0.000 1.044 179 L CA 0.270 54.637 54.840 -0.789 0.000 0.810 179 L CB 0.590 41.793 42.059 -1.427 0.000 1.193 179 L HN 0.542 nan 8.230 nan 0.000 0.425 180 T N 6.400 120.784 114.554 -0.284 0.000 2.771 180 T HA 0.703 5.054 4.350 0.002 0.000 0.281 180 T C -0.374 174.239 174.700 -0.145 0.000 0.982 180 T CA -0.246 61.735 62.100 -0.199 0.000 0.978 180 T CB 1.003 69.784 68.868 -0.146 0.000 0.930 180 T HN 0.364 nan 8.240 nan 0.000 0.447 181 L N 2.119 123.269 121.223 -0.121 0.000 2.230 181 L HA 0.679 5.020 4.340 0.002 0.000 0.255 181 L C 0.939 177.792 176.870 -0.027 0.000 1.039 181 L CA -0.939 53.873 54.840 -0.046 0.000 0.846 181 L CB 1.249 43.322 42.059 0.022 0.000 1.419 181 L HN 0.707 nan 8.230 nan 0.000 0.435 182 T N -3.270 111.295 114.554 0.019 0.000 2.882 182 T HA 0.239 4.591 4.350 0.002 0.000 0.287 182 T C 0.908 175.646 174.700 0.064 0.000 1.014 182 T CA -0.462 61.652 62.100 0.023 0.000 1.049 182 T CB 0.892 69.780 68.868 0.032 0.000 1.001 182 T HN 0.648 nan 8.240 nan 0.000 0.525 183 K N 0.558 120.990 120.400 0.052 0.000 2.063 183 K HA -0.203 4.119 4.320 0.002 0.000 0.208 183 K C 1.482 178.177 176.600 0.158 0.000 1.048 183 K CA 1.835 58.187 56.287 0.108 0.000 0.928 183 K CB -0.330 32.207 32.500 0.063 0.000 0.713 183 K HN 0.641 nan 8.250 nan 0.000 0.442 184 D N 0.757 121.216 120.400 0.098 0.000 2.106 184 D HA -0.221 4.421 4.640 0.002 0.000 0.191 184 D C 1.840 178.206 176.300 0.109 0.000 0.997 184 D CA 1.455 55.504 54.000 0.082 0.000 0.834 184 D CB -0.130 40.702 40.800 0.053 0.000 0.956 184 D HN 0.458 nan 8.370 nan 0.000 0.448 185 E N -0.716 119.569 120.200 0.141 0.000 2.110 185 E HA -0.216 4.135 4.350 0.002 0.000 0.193 185 E C 2.175 178.976 176.600 0.335 0.000 0.988 185 E CA 0.583 57.112 56.400 0.215 0.000 0.804 185 E CB -0.174 29.646 29.700 0.201 0.000 0.745 185 E HN 0.282 nan 8.360 nan 0.000 0.458 186 Y N 1.755 122.155 120.300 0.167 0.000 2.128 186 Y HA -0.191 4.361 4.550 0.003 0.000 0.284 186 Y C 1.642 177.687 175.900 0.241 0.000 1.154 186 Y CA 2.152 60.372 58.100 0.201 0.000 1.149 186 Y CB -0.094 38.380 38.460 0.023 0.000 0.976 186 Y HN 0.072 nan 8.280 nan 0.000 0.505 187 E N -0.389 119.871 120.200 0.100 0.000 2.409 187 E HA -0.140 4.212 4.350 0.002 0.000 0.198 187 E C 2.007 178.558 176.600 -0.083 0.000 1.024 187 E CA 0.408 56.789 56.400 -0.032 0.000 0.861 187 E CB -0.067 29.661 29.700 0.046 0.000 0.788 187 E HN 0.488 nan 8.360 nan 0.000 0.521 188 R N -0.214 120.210 120.500 -0.127 0.000 2.240 188 R HA 0.044 4.385 4.340 0.002 0.000 0.203 188 R C 0.114 176.053 176.300 -0.602 0.000 1.011 188 R CA 0.500 56.379 56.100 -0.369 0.000 1.007 188 R CB 0.185 30.158 30.300 -0.544 0.000 0.911 188 R HN 0.218 nan 8.270 nan 0.000 0.468 189 H N -2.005 117.027 119.070 -0.064 0.000 2.797 189 H HA 0.348 4.905 4.556 0.003 0.000 0.362 189 H C 0.199 175.421 175.328 -0.177 0.000 1.183 189 H CA -0.935 55.029 56.048 -0.141 0.000 1.197 189 H CB 1.104 30.732 29.762 -0.224 0.000 1.835 189 H HN -0.216 nan 8.280 nan 0.000 0.567 190 N N -0.721 117.905 118.700 -0.122 0.000 2.564 190 N HA 0.023 4.765 4.740 0.002 0.000 0.202 190 N C -0.015 175.369 175.510 -0.210 0.000 1.052 190 N CA 0.297 53.279 53.050 -0.113 0.000 0.872 190 N CB 0.546 38.985 38.487 -0.080 0.000 1.303 190 N HN 0.380 nan 8.380 nan 0.000 0.440 191 S N 0.134 115.606 115.700 -0.381 0.000 2.480 191 S HA 0.485 4.957 4.470 0.002 0.000 0.286 191 S C -1.485 172.650 174.600 -0.776 0.000 1.180 191 S CA -0.398 57.544 58.200 -0.430 0.000 1.075 191 S CB 0.076 63.124 63.200 -0.255 0.000 0.996 191 S HN 0.105 nan 8.310 nan 0.000 0.487 192 Y N 2.296 122.321 120.300 -0.459 0.000 2.338 192 Y HA 0.431 4.983 4.550 0.002 0.000 0.333 192 Y C 0.363 176.146 175.900 -0.195 0.000 0.968 192 Y CA -0.628 57.270 58.100 -0.336 0.000 1.123 192 Y CB 2.363 40.488 38.460 -0.559 0.000 1.165 192 Y HN 0.495 nan 8.280 nan 0.000 0.452 193 T N 2.575 117.186 114.554 0.096 0.000 2.881 193 T HA 0.319 4.671 4.350 0.002 0.000 0.290 193 T C -1.307 173.295 174.700 -0.162 0.000 1.000 193 T CA -0.565 61.527 62.100 -0.014 0.000 0.978 193 T CB 1.103 69.935 68.868 -0.059 0.000 0.997 193 T HN 0.731 nan 8.240 nan 0.000 0.443 194 c N 4.262 122.633 118.600 -0.381 0.000 2.281 194 c HA 0.610 5.182 4.570 0.002 0.000 0.325 194 c C -0.325 173.514 174.090 -0.418 0.000 1.282 194 c CA -0.422 55.439 56.329 -0.779 0.000 1.640 194 c CB -0.659 41.363 42.510 -0.814 0.000 2.288 194 c HN 0.913 nan 8.230 nan 0.000 0.507 195 E N 3.990 123.978 120.200 -0.352 0.000 2.176 195 E HA 0.609 4.961 4.350 0.002 0.000 0.267 195 E C -0.731 175.758 176.600 -0.185 0.000 0.893 195 E CA -0.329 55.948 56.400 -0.204 0.000 0.761 195 E CB 1.975 31.595 29.700 -0.134 0.000 1.133 195 E HN 0.830 nan 8.360 nan 0.000 0.409 196 A N 2.558 125.293 122.820 -0.142 0.000 2.318 196 A HA 0.553 4.874 4.320 0.002 0.000 0.324 196 A C -0.410 177.128 177.584 -0.077 0.000 1.170 196 A CA -0.586 51.376 52.037 -0.126 0.000 0.810 196 A CB 1.220 20.132 19.000 -0.146 0.000 1.198 196 A HN 0.470 nan 8.150 nan 0.000 0.484 197 T N 3.233 117.753 114.554 -0.057 0.000 2.772 197 T HA 0.509 4.861 4.350 0.002 0.000 0.288 197 T C -0.623 174.089 174.700 0.019 0.000 0.994 197 T CA -0.076 62.012 62.100 -0.020 0.000 0.951 197 T CB 0.155 69.008 68.868 -0.026 0.000 0.933 197 T HN 0.716 nan 8.240 nan 0.000 0.447 198 H N 2.037 121.050 119.070 -0.096 0.000 2.928 198 H HA 0.294 4.852 4.556 0.002 0.000 0.371 198 H C 0.854 176.153 175.328 -0.048 0.000 1.186 198 H CA -0.785 55.203 56.048 -0.101 0.000 1.134 198 H CB 1.932 31.611 29.762 -0.139 0.000 1.824 198 H HN 0.495 nan 8.280 nan 0.000 0.554 199 K N 0.969 121.013 120.400 -0.593 0.000 2.160 199 K HA -0.146 4.176 4.320 0.002 0.000 0.206 199 K C 1.391 177.899 176.600 -0.155 0.000 1.047 199 K CA 2.530 58.614 56.287 -0.339 0.000 0.930 199 K CB -0.653 31.626 32.500 -0.368 0.000 0.720 199 K HN 0.581 nan 8.250 nan 0.000 0.450 200 T N -2.645 111.890 114.554 -0.032 0.000 3.155 200 T HA 0.015 4.367 4.350 0.002 0.000 0.264 200 T C 0.570 175.321 174.700 0.086 0.000 1.160 200 T CA 0.405 62.579 62.100 0.123 0.000 1.075 200 T CB -0.292 68.752 68.868 0.294 0.000 0.921 200 T HN 0.211 nan 8.240 nan 0.000 0.533 201 S N -1.274 114.458 115.700 0.053 0.000 2.548 201 S HA 0.398 4.869 4.470 0.002 0.000 0.278 201 S C 0.485 175.092 174.600 0.011 0.000 1.150 201 S CA -0.220 58.001 58.200 0.034 0.000 0.907 201 S CB 1.532 64.757 63.200 0.042 0.000 1.108 201 S HN 0.088 nan 8.310 nan 0.000 0.459 202 T N 2.086 116.643 114.554 0.005 0.000 3.055 202 T HA 0.171 4.522 4.350 0.002 0.000 0.265 202 T C 0.730 175.427 174.700 -0.004 0.000 1.111 202 T CA 1.210 63.308 62.100 -0.004 0.000 1.118 202 T CB -0.443 68.422 68.868 -0.004 0.000 0.909 202 T HN 0.852 nan 8.240 nan 0.000 0.501 203 S N 2.255 117.954 115.700 -0.001 0.000 2.462 203 S HA 0.638 5.109 4.470 0.002 0.000 0.294 203 S C -2.921 171.674 174.600 -0.008 0.000 1.144 203 S CA -1.552 56.644 58.200 -0.006 0.000 1.088 203 S CB 1.361 64.558 63.200 -0.005 0.000 1.009 203 S HN 0.065 nan 8.310 nan 0.000 0.484 204 P HA 0.198 nan 4.420 nan 0.000 0.267 204 P C -0.659 176.622 177.300 -0.031 0.000 1.200 204 P CA -0.198 62.885 63.100 -0.029 0.000 0.772 204 P CB 0.214 31.889 31.700 -0.042 0.000 0.855 205 I N 2.281 122.827 120.570 -0.040 0.000 2.337 205 I HA 0.143 4.314 4.170 0.002 0.000 0.291 205 I C 0.514 176.592 176.117 -0.065 0.000 1.046 205 I CA -0.443 60.832 61.300 -0.042 0.000 1.324 205 I CB 0.807 38.782 38.000 -0.041 0.000 1.409 205 I HN 0.096 nan 8.210 nan 0.000 0.494 206 V N 6.958 126.839 119.914 -0.056 0.000 2.417 206 V HA 0.572 4.694 4.120 0.002 0.000 0.291 206 V C -0.653 175.404 176.094 -0.061 0.000 1.024 206 V CA -0.407 61.850 62.300 -0.071 0.000 0.861 206 V CB 1.497 33.283 31.823 -0.062 0.000 0.985 206 V HN 0.542 nan 8.190 nan 0.000 0.436 207 K N 4.498 124.850 120.400 -0.080 0.000 2.345 207 K HA 0.759 5.080 4.320 0.002 0.000 0.255 207 K C -0.619 175.969 176.600 -0.020 0.000 0.934 207 K CA -0.188 56.070 56.287 -0.049 0.000 0.801 207 K CB 2.063 34.526 32.500 -0.062 0.000 1.137 207 K HN 1.135 nan 8.250 nan 0.000 0.424 208 S N 1.364 117.087 115.700 0.038 0.000 2.615 208 S HA 0.801 5.272 4.470 0.002 0.000 0.269 208 S C -1.100 173.613 174.600 0.188 0.000 1.161 208 S CA -0.930 57.313 58.200 0.071 0.000 0.817 208 S CB 1.234 64.419 63.200 -0.025 0.000 1.131 208 S HN 0.492 nan 8.310 nan 0.000 0.467 209 F N -0.666 119.339 119.950 0.091 0.000 2.662 209 F HA 0.796 5.324 4.527 0.002 0.000 0.312 209 F C -1.453 174.426 175.800 0.132 0.000 1.113 209 F CA -1.107 56.949 58.000 0.094 0.000 0.951 209 F CB 0.971 40.029 39.000 0.097 0.000 1.344 209 F HN 0.664 nan 8.300 nan 0.000 0.462 210 N N 0.938 119.791 118.700 0.254 0.000 2.342 210 N HA 0.386 5.127 4.740 0.002 0.000 0.293 210 N C 0.292 176.001 175.510 0.332 0.000 1.026 210 N CA -1.037 52.100 53.050 0.144 0.000 0.857 210 N CB 2.428 40.962 38.487 0.077 0.000 1.256 210 N HN 0.717 nan 8.380 nan 0.000 0.484 211 R N 1.737 122.404 120.500 0.279 0.000 2.127 211 R HA -0.121 4.221 4.340 0.002 0.000 0.238 211 R C 0.799 177.205 176.300 0.177 0.000 1.134 211 R CA 1.480 57.755 56.100 0.292 0.000 0.975 211 R CB 0.029 30.384 30.300 0.092 0.000 0.865 211 R HN 0.584 nan 8.270 nan 0.000 0.447 212 N N 1.088 119.855 118.700 0.113 0.000 2.083 212 N HA -0.146 4.596 4.740 0.002 0.000 0.190 212 N C 0.011 175.574 175.510 0.089 0.000 1.047 212 N CA 0.752 53.849 53.050 0.079 0.000 0.845 212 N CB -0.476 38.038 38.487 0.045 0.000 1.025 212 N HN 0.232 nan 8.380 nan 0.000 0.428 213 E N 0.673 120.929 120.200 0.093 0.000 2.924 213 E HA -0.060 4.292 4.350 0.002 0.000 0.236 213 E C -0.519 176.132 176.600 0.085 0.000 1.028 213 E CA 0.134 56.585 56.400 0.085 0.000 0.952 213 E CB 0.081 29.839 29.700 0.097 0.000 0.918 213 E HN 0.208 nan 8.360 nan 0.000 0.536 214 C N 0.000 119.335 119.300 0.058 0.000 2.653 214 C HA 0.000 4.462 4.460 0.002 0.000 0.325 214 C CA 0.000 59.045 59.018 0.045 0.000 1.963 214 C CB 0.000 27.764 27.740 0.040 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568