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 3ibo_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLHLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 Q N -0.186 119.615 119.800 0.002 0.000 2.296 2 Q HA 0.380 4.719 4.340 -0.001 0.000 0.262 2 Q C -0.283 175.732 176.000 0.025 0.000 0.981 2 Q CA 0.121 55.919 55.803 -0.009 0.000 0.905 2 Q CB 0.920 29.654 28.738 -0.006 0.000 1.186 2 Q HN 0.736 nan 8.270 nan 0.000 0.399 3 c N 1.553 120.122 118.600 -0.052 0.000 2.741 3 c HA 0.460 5.029 4.570 -0.001 0.000 0.267 3 c C 0.550 174.330 174.090 -0.515 0.000 1.549 3 c CA -0.384 55.903 56.329 -0.071 0.000 1.772 3 c CB -0.414 42.057 42.510 -0.063 0.000 2.962 3 c HN 0.625 nan 8.230 nan 0.000 0.514 4 S N -0.286 115.084 115.700 -0.550 0.000 2.570 4 S HA 0.814 5.283 4.470 -0.001 0.000 0.270 4 S C -1.781 172.503 174.600 -0.527 0.000 1.149 4 S CA -0.333 57.408 58.200 -0.765 0.000 0.837 4 S CB 1.863 64.788 63.200 -0.457 0.000 1.124 4 S HN 0.220 nan 8.310 nan 0.000 0.465 5 V N 2.421 122.015 119.914 -0.534 0.000 2.851 5 V HA 0.528 4.647 4.120 -0.001 0.000 0.307 5 V C -1.993 173.912 176.094 -0.316 0.000 1.129 5 V CA -0.660 61.457 62.300 -0.305 0.000 0.932 5 V CB 2.215 33.937 31.823 -0.168 0.000 1.024 5 V HN 0.956 nan 8.190 nan 0.000 0.426 6 D N 6.314 126.585 120.400 -0.215 0.000 2.329 6 D HA 0.566 5.205 4.640 -0.001 0.000 0.232 6 D C -0.378 175.827 176.300 -0.158 0.000 1.088 6 D CA 0.331 54.222 54.000 -0.180 0.000 0.835 6 D CB 1.585 42.315 40.800 -0.118 0.000 1.078 6 D HN 0.481 nan 8.370 nan 0.000 0.495 7 I N 1.737 122.199 120.570 -0.180 0.000 2.474 7 I HA 0.245 4.415 4.170 -0.001 0.000 0.294 7 I C 0.156 176.270 176.117 -0.004 0.000 1.005 7 I CA -0.817 60.405 61.300 -0.130 0.000 1.113 7 I CB 1.806 39.627 38.000 -0.297 0.000 1.289 7 I HN -0.018 nan 8.210 nan 0.000 0.436 8 Q N 3.289 123.133 119.800 0.074 0.000 2.306 8 Q HA 0.657 4.996 4.340 -0.001 0.000 0.265 8 Q C -0.262 175.841 176.000 0.172 0.000 1.022 8 Q CA -0.822 55.045 55.803 0.107 0.000 0.853 8 Q CB 2.696 31.476 28.738 0.071 0.000 1.327 8 Q HN 0.845 nan 8.270 nan 0.000 0.449 9 G N 1.827 110.655 108.800 0.047 0.000 2.644 9 G HA2 0.362 4.321 3.960 -0.001 0.000 0.300 9 G HA3 0.362 4.321 3.960 -0.001 0.000 0.300 9 G C -0.708 173.980 174.900 -0.353 0.000 1.395 9 G CA -0.509 44.421 45.100 -0.282 0.000 0.964 9 G HN 0.627 nan 8.290 nan 0.000 0.511 10 N N 0.784 119.330 118.700 -0.257 0.000 2.566 10 N HA 0.266 5.005 4.740 -0.001 0.000 0.299 10 N C 0.216 175.754 175.510 0.047 0.000 1.277 10 N CA -0.836 52.168 53.050 -0.076 0.000 0.965 10 N CB 0.856 39.337 38.487 -0.009 0.000 1.142 10 N HN 0.122 nan 8.380 nan 0.000 0.596 11 D N -1.396 119.080 120.400 0.126 0.000 2.347 11 D HA -0.027 4.613 4.640 -0.001 0.000 0.215 11 D C 0.327 176.646 176.300 0.032 0.000 0.976 11 D CA 0.802 54.879 54.000 0.128 0.000 0.884 11 D CB 0.049 40.911 40.800 0.104 0.000 0.915 11 D HN 0.421 nan 8.370 nan 0.000 0.526 12 Q N -0.349 119.445 119.800 -0.009 0.000 2.201 12 Q HA 0.190 4.529 4.340 -0.001 0.000 0.217 12 Q C 0.592 176.524 176.000 -0.113 0.000 0.860 12 Q CA -0.350 55.424 55.803 -0.048 0.000 0.984 12 Q CB 0.215 28.934 28.738 -0.033 0.000 1.095 12 Q HN 0.286 nan 8.270 nan 0.000 0.477 13 M N 0.655 120.155 119.600 -0.167 0.000 2.297 13 M HA -0.285 4.194 4.480 -0.001 0.000 0.200 13 M C -1.394 174.698 176.300 -0.347 0.000 0.414 13 M CA 0.801 55.900 55.300 -0.335 0.000 0.449 13 M CB -0.715 31.641 32.600 -0.406 0.000 1.436 13 M HN 0.225 nan 8.290 nan 0.000 0.912 14 Q N -0.051 119.552 119.800 -0.328 0.000 2.372 14 Q HA 0.652 4.991 4.340 -0.001 0.000 0.273 14 Q C -1.186 174.682 176.000 -0.221 0.000 1.078 14 Q CA -0.781 54.883 55.803 -0.232 0.000 0.806 14 Q CB 1.885 30.570 28.738 -0.088 0.000 1.332 14 Q HN 0.275 nan 8.270 nan 0.000 0.435 15 F N 1.377 121.286 119.950 -0.067 0.000 2.399 15 F HA 0.224 4.750 4.527 -0.001 0.000 0.328 15 F C 1.140 176.966 175.800 0.043 0.000 1.084 15 F CA -1.185 56.823 58.000 0.014 0.000 1.053 15 F CB 1.022 40.133 39.000 0.186 0.000 1.209 15 F HN 0.585 nan 8.300 nan 0.000 0.502 16 N N -0.295 118.567 118.700 0.270 0.000 2.346 16 N HA 0.129 4.868 4.740 -0.001 0.000 0.225 16 N C -0.377 175.217 175.510 0.141 0.000 1.144 16 N CA -0.003 53.138 53.050 0.151 0.000 0.837 16 N CB 0.454 38.994 38.487 0.089 0.000 1.069 16 N HN 0.486 nan 8.380 nan 0.000 0.487 17 T N 0.198 114.882 114.554 0.217 0.000 2.977 17 T HA 0.176 4.525 4.350 -0.001 0.000 0.345 17 T C -1.430 173.511 174.700 0.402 0.000 1.562 17 T CA -0.750 61.487 62.100 0.228 0.000 1.090 17 T CB 1.056 70.010 68.868 0.142 0.000 1.383 17 T HN 0.434 nan 8.240 nan 0.000 0.484 18 N N 1.716 120.617 118.700 0.335 0.000 2.143 18 N HA 0.540 5.279 4.740 -0.001 0.000 0.229 18 N C -0.481 175.172 175.510 0.238 0.000 1.294 18 N CA 0.032 53.233 53.050 0.253 0.000 0.883 18 N CB 1.332 39.880 38.487 0.102 0.000 1.148 18 N HN 0.743 nan 8.380 nan 0.000 0.511 19 A N 0.523 123.556 122.820 0.354 0.000 2.456 19 A HA 0.664 4.983 4.320 -0.001 0.000 0.288 19 A C -1.571 176.147 177.584 0.222 0.000 1.042 19 A CA -0.565 51.635 52.037 0.272 0.000 0.738 19 A CB 0.732 19.814 19.000 0.136 0.000 1.266 19 A HN 0.198 nan 8.150 nan 0.000 0.407 20 I N 2.371 123.069 120.570 0.214 0.000 2.466 20 I HA 0.515 4.684 4.170 -0.001 0.000 0.289 20 I C 0.042 176.095 176.117 -0.108 0.000 1.026 20 I CA -0.514 60.814 61.300 0.045 0.000 1.078 20 I CB 2.707 40.716 38.000 0.016 0.000 1.249 20 I HN 0.692 nan 8.210 nan 0.000 0.429 21 T N 3.126 117.575 114.554 -0.174 0.000 2.786 21 T HA 0.620 4.969 4.350 -0.001 0.000 0.283 21 T C -0.485 174.072 174.700 -0.238 0.000 0.992 21 T CA -0.721 61.211 62.100 -0.280 0.000 0.954 21 T CB 1.299 70.008 68.868 -0.265 0.000 0.934 21 T HN 0.157 nan 8.240 nan 0.000 0.440 22 V N 3.683 123.421 119.914 -0.293 0.000 2.432 22 V HA 0.278 4.398 4.120 -0.001 0.000 0.275 22 V C 0.643 176.664 176.094 -0.123 0.000 1.043 22 V CA -0.775 61.317 62.300 -0.346 0.000 0.925 22 V CB 1.190 32.703 31.823 -0.516 0.000 0.985 22 V HN 0.952 nan 8.190 nan 0.000 0.466 23 D N 3.796 124.163 120.400 -0.055 0.000 2.425 23 D HA 0.070 4.710 4.640 -0.001 0.000 0.247 23 D C 1.035 177.335 176.300 0.000 0.000 1.147 23 D CA 0.017 54.014 54.000 -0.004 0.000 0.879 23 D CB 1.113 41.924 40.800 0.019 0.000 1.179 23 D HN 0.491 nan 8.370 nan 0.000 0.456 24 K N 1.119 121.527 120.400 0.013 0.000 2.209 24 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 24 K C 1.840 178.449 176.600 0.015 0.000 1.048 24 K CA 1.020 57.319 56.287 0.019 0.000 0.940 24 K CB 0.081 32.599 32.500 0.029 0.000 0.729 24 K HN 0.398 nan 8.250 nan 0.000 0.451 25 S N -0.099 115.608 115.700 0.012 0.000 2.522 25 S HA -0.015 4.454 4.470 -0.001 0.000 0.227 25 S C 0.914 175.516 174.600 0.004 0.000 0.986 25 S CA -0.212 57.993 58.200 0.008 0.000 0.929 25 S CB -0.416 62.788 63.200 0.008 0.000 0.769 25 S HN 0.133 nan 8.310 nan 0.000 0.529 26 c N 2.782 121.386 118.600 0.007 0.000 2.585 26 c HA 0.345 4.915 4.570 -0.001 0.000 0.406 26 c C 1.822 175.904 174.090 -0.012 0.000 1.312 26 c CA -0.482 55.849 56.329 0.002 0.000 1.924 26 c CB 0.505 43.035 42.510 0.034 0.000 2.578 26 c HN 0.660 nan 8.230 nan 0.000 0.580 27 K N 1.483 121.868 120.400 -0.025 0.000 2.098 27 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 27 K C 0.512 177.081 176.600 -0.053 0.000 1.051 27 K CA 1.198 57.468 56.287 -0.028 0.000 0.957 27 K CB 0.193 32.676 32.500 -0.027 0.000 0.738 27 K HN 0.767 nan 8.250 nan 0.000 0.447 28 Q N -0.880 118.868 119.800 -0.086 0.000 2.451 28 Q HA 0.341 4.680 4.340 -0.001 0.000 0.281 28 Q C -1.760 174.120 176.000 -0.200 0.000 1.099 28 Q CA -0.908 54.798 55.803 -0.162 0.000 0.806 28 Q CB 2.200 30.849 28.738 -0.147 0.000 1.419 28 Q HN 0.027 nan 8.270 nan 0.000 0.427 29 F N 0.339 119.913 119.950 -0.626 0.000 2.547 29 F HA 0.485 5.011 4.527 -0.001 0.000 0.316 29 F C -1.020 174.418 175.800 -0.603 0.000 1.121 29 F CA -0.208 57.398 58.000 -0.656 0.000 0.911 29 F CB 2.064 40.555 39.000 -0.848 0.000 1.179 29 F HN 0.339 nan 8.300 nan 0.000 0.443 30 T N 5.165 119.113 114.554 -1.010 0.000 2.829 30 T HA 0.636 4.985 4.350 -0.001 0.000 0.280 30 T C -1.148 173.072 174.700 -0.799 0.000 0.999 30 T CA -0.605 61.086 62.100 -0.682 0.000 0.983 30 T CB 1.736 70.323 68.868 -0.469 0.000 0.968 30 T HN 0.324 nan 8.240 nan 0.000 0.446 31 V N 3.767 123.338 119.914 -0.572 0.000 2.444 31 V HA 0.397 4.516 4.120 -0.001 0.000 0.294 31 V C -0.451 175.372 176.094 -0.453 0.000 1.022 31 V CA -1.020 60.873 62.300 -0.678 0.000 0.850 31 V CB 1.463 32.572 31.823 -1.190 0.000 0.992 31 V HN 0.866 nan 8.190 nan 0.000 0.426 32 N N 4.515 122.989 118.700 -0.376 0.000 2.546 32 N HA 0.528 5.268 4.740 -0.001 0.000 0.238 32 N C -0.908 174.491 175.510 -0.185 0.000 0.984 32 N CA -0.478 52.434 53.050 -0.229 0.000 0.935 32 N CB 1.602 39.977 38.487 -0.186 0.000 1.122 32 N HN 0.515 nan 8.380 nan 0.000 0.510 33 L N 2.525 123.679 121.223 -0.116 0.000 2.289 33 L HA 0.570 4.910 4.340 -0.001 0.000 0.285 33 L C -0.117 176.785 176.870 0.053 0.000 1.049 33 L CA -0.033 54.797 54.840 -0.017 0.000 0.804 33 L CB 0.912 43.013 42.059 0.071 0.000 1.195 33 L HN 0.576 nan 8.230 nan 0.000 0.428 34 S N 2.642 118.394 115.700 0.087 0.000 2.667 34 S HA 0.567 5.036 4.470 -0.001 0.000 0.292 34 S C -0.975 173.749 174.600 0.207 0.000 1.126 34 S CA -0.695 57.578 58.200 0.122 0.000 0.881 34 S CB 1.571 64.815 63.200 0.073 0.000 1.132 34 S HN 0.724 nan 8.310 nan 0.000 0.492 35 H N 1.972 121.103 119.070 0.102 0.000 2.716 35 H HA 0.510 5.066 4.556 -0.001 0.000 0.260 35 H C -3.012 172.365 175.328 0.081 0.000 1.280 35 H CA -1.944 54.180 56.048 0.127 0.000 1.506 35 H CB 1.241 31.085 29.762 0.137 0.000 1.514 35 H HN 0.490 nan 8.280 nan 0.000 0.502 36 P HA 0.406 nan 4.420 nan 0.000 0.274 36 P C 0.409 177.863 177.300 0.256 0.000 1.231 36 P CA 0.577 63.797 63.100 0.201 0.000 0.790 36 P CB 1.735 33.507 31.700 0.120 0.000 0.951 37 G N 1.797 110.674 108.800 0.130 0.000 2.362 37 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.517 37 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.517 37 G C -0.075 174.836 174.900 0.018 0.000 1.256 37 G CA -0.281 44.876 45.100 0.095 0.000 1.027 37 G HN 0.514 nan 8.290 nan 0.000 0.491 38 N N -0.663 118.036 118.700 -0.002 0.000 2.145 38 N HA 0.138 4.878 4.740 -0.001 0.000 0.219 38 N C 0.651 176.122 175.510 -0.065 0.000 1.266 38 N CA -0.083 52.946 53.050 -0.036 0.000 0.902 38 N CB 1.129 39.608 38.487 -0.013 0.000 1.078 38 N HN 0.453 nan 8.380 nan 0.000 0.513 39 L N 3.689 124.869 121.223 -0.072 0.000 2.367 39 L HA 0.284 4.623 4.340 -0.001 0.000 0.275 39 L C -1.871 174.906 176.870 -0.156 0.000 1.129 39 L CA -1.399 53.393 54.840 -0.080 0.000 0.839 39 L CB 0.648 42.689 42.059 -0.029 0.000 1.133 39 L HN -0.151 nan 8.230 nan 0.000 0.453 40 P HA 0.009 nan 4.420 nan 0.000 0.274 40 P C 0.004 177.256 177.300 -0.079 0.000 1.260 40 P CA -0.476 62.572 63.100 -0.087 0.000 0.793 40 P CB 0.987 32.668 31.700 -0.031 0.000 1.048 41 K N 0.935 121.316 120.400 -0.033 0.000 2.103 41 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 41 K C 1.646 178.347 176.600 0.168 0.000 1.048 41 K CA 1.893 58.202 56.287 0.036 0.000 0.930 41 K CB -0.338 32.201 32.500 0.066 0.000 0.716 41 K HN 0.454 nan 8.250 nan 0.000 0.444 42 N N -0.250 118.553 118.700 0.171 0.000 2.494 42 N HA -0.088 4.651 4.740 -0.001 0.000 0.182 42 N C 1.290 177.019 175.510 0.365 0.000 1.076 42 N CA 0.915 54.136 53.050 0.286 0.000 0.908 42 N CB 0.098 38.682 38.487 0.161 0.000 0.967 42 N HN 0.045 nan 8.380 nan 0.000 0.449 43 V N -0.682 119.334 119.914 0.170 0.000 2.908 43 V HA 0.264 4.383 4.120 -0.001 0.000 0.240 43 V C 0.774 176.773 176.094 -0.158 0.000 1.117 43 V CA 0.689 63.054 62.300 0.108 0.000 1.133 43 V CB -0.110 31.742 31.823 0.048 0.000 0.857 43 V HN 0.262 nan 8.190 nan 0.000 0.478 44 M N 1.142 120.543 119.600 -0.332 0.000 3.402 44 M HA 0.547 5.026 4.480 -0.001 0.000 0.372 44 M C 0.128 176.030 176.300 -0.663 0.000 1.610 44 M CA -0.399 54.607 55.300 -0.490 0.000 0.650 44 M CB 0.330 32.842 32.600 -0.146 0.000 1.421 44 M HN 0.157 nan 8.290 nan 0.000 0.493 45 G N 0.619 108.876 108.800 -0.906 0.000 2.467 45 G HA2 0.492 4.451 3.960 -0.001 0.000 0.257 45 G HA3 0.492 4.451 3.960 -0.001 0.000 0.257 45 G C -0.897 173.761 174.900 -0.404 0.000 1.227 45 G CA -0.128 44.741 45.100 -0.385 0.000 0.835 45 G HN 0.607 nan 8.290 nan 0.000 0.556 46 H N 0.385 119.552 119.070 0.162 0.000 2.768 46 H HA 0.422 4.977 4.556 -0.001 0.000 0.371 46 H C -0.316 175.165 175.328 0.255 0.000 1.151 46 H CA -0.847 55.303 56.048 0.170 0.000 1.165 46 H CB 2.410 32.207 29.762 0.059 0.000 1.722 46 H HN 0.704 nan 8.280 nan 0.000 0.543 47 N N 0.053 119.017 118.700 0.439 0.000 2.571 47 N HA 0.235 4.974 4.740 -0.001 0.000 0.273 47 N C -1.692 174.117 175.510 0.498 0.000 1.340 47 N CA -0.967 52.318 53.050 0.391 0.000 0.789 47 N CB 1.779 40.437 38.487 0.285 0.000 1.514 47 N HN 0.609 nan 8.380 nan 0.000 0.499 48 W N 1.234 122.654 121.300 0.200 0.000 2.424 48 W HA 0.692 5.351 4.660 -0.001 0.000 0.318 48 W C -1.819 174.671 176.519 -0.048 0.000 1.016 48 W CA -0.531 56.882 57.345 0.114 0.000 1.268 48 W CB 1.063 30.515 29.460 -0.013 0.000 1.297 48 W HN 0.377 nan 8.180 nan 0.000 0.428 49 V N 7.547 127.084 119.914 -0.628 0.000 2.604 49 V HA 0.492 4.611 4.120 -0.001 0.000 0.305 49 V C -0.970 174.364 176.094 -1.266 0.000 1.043 49 V CA -1.062 60.755 62.300 -0.806 0.000 0.888 49 V CB 1.490 32.840 31.823 -0.789 0.000 0.995 49 V HN 0.392 nan 8.190 nan 0.000 0.429 50 L N 4.736 125.462 121.223 -0.829 0.000 2.341 50 L HA 0.914 5.253 4.340 -0.001 0.000 0.278 50 L C 0.032 176.778 176.870 -0.207 0.000 1.005 50 L CA 0.587 55.063 54.840 -0.606 0.000 0.818 50 L CB 1.824 43.498 42.059 -0.642 0.000 1.259 50 L HN 0.963 nan 8.230 nan 0.000 0.418 51 S N 1.040 116.789 115.700 0.081 0.000 2.688 51 S HA 0.707 5.176 4.470 -0.001 0.000 0.275 51 S C -0.380 174.406 174.600 0.310 0.000 1.175 51 S CA -0.186 58.142 58.200 0.213 0.000 0.818 51 S CB 1.005 64.385 63.200 0.299 0.000 1.157 51 S HN 0.822 nan 8.310 nan 0.000 0.482 52 T N -1.147 113.544 114.554 0.228 0.000 2.860 52 T HA 0.609 4.958 4.350 -0.001 0.000 0.299 52 T C 1.637 176.348 174.700 0.019 0.000 1.045 52 T CA -0.203 61.939 62.100 0.070 0.000 1.071 52 T CB 0.495 69.342 68.868 -0.035 0.000 0.985 52 T HN 1.349 nan 8.240 nan 0.000 0.537 53 A N 1.411 124.194 122.820 -0.062 0.000 1.940 53 A HA 0.128 4.447 4.320 -0.001 0.000 0.219 53 A C 2.607 180.141 177.584 -0.084 0.000 1.176 53 A CA 1.790 53.787 52.037 -0.067 0.000 0.631 53 A CB -1.475 17.476 19.000 -0.081 0.000 0.814 53 A HN 1.234 nan 8.150 nan 0.000 0.446 54 A N -0.642 122.132 122.820 -0.076 0.000 1.968 54 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 54 A C 1.594 179.141 177.584 -0.062 0.000 1.169 54 A CA 1.642 53.638 52.037 -0.068 0.000 0.638 54 A CB -0.306 18.659 19.000 -0.059 0.000 0.812 54 A HN 0.409 nan 8.150 nan 0.000 0.446 55 D N -1.026 119.348 120.400 -0.042 0.000 2.349 55 D HA -0.013 4.626 4.640 -0.001 0.000 0.215 55 D C 1.719 177.979 176.300 -0.067 0.000 1.016 55 D CA 0.115 54.100 54.000 -0.025 0.000 0.870 55 D CB -0.074 40.743 40.800 0.029 0.000 0.917 55 D HN 0.329 nan 8.370 nan 0.000 0.524 56 M N 0.589 120.090 119.600 -0.166 0.000 2.082 56 M HA -0.267 4.213 4.480 -0.001 0.000 0.258 56 M C 1.985 178.015 176.300 -0.451 0.000 1.071 56 M CA 1.749 56.762 55.300 -0.479 0.000 1.103 56 M CB -0.313 31.951 32.600 -0.561 0.000 1.307 56 M HN -0.097 nan 8.290 nan 0.000 0.409 57 Q N -0.164 119.472 119.800 -0.274 0.000 2.135 57 Q HA -0.067 4.273 4.340 -0.001 0.000 0.204 57 Q C 1.869 177.798 176.000 -0.119 0.000 0.981 57 Q CA 2.362 58.051 55.803 -0.190 0.000 0.856 57 Q CB -1.015 27.643 28.738 -0.133 0.000 0.902 57 Q HN 0.682 nan 8.270 nan 0.000 0.425 58 G N -0.937 107.812 108.800 -0.085 0.000 2.402 58 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 58 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 58 G C 1.411 176.307 174.900 -0.007 0.000 1.162 58 G CA 0.901 45.979 45.100 -0.037 0.000 0.777 58 G HN 0.306 nan 8.290 nan 0.000 0.539 59 V N 0.494 120.412 119.914 0.006 0.000 2.358 59 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 59 V C 2.989 179.151 176.094 0.113 0.000 1.047 59 V CA 1.308 63.669 62.300 0.101 0.000 1.035 59 V CB -0.219 31.753 31.823 0.250 0.000 0.658 59 V HN 0.238 nan 8.190 nan 0.000 0.452 60 V N -0.078 119.849 119.914 0.022 0.000 2.307 60 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 60 V C 2.586 178.687 176.094 0.012 0.000 1.045 60 V CA 2.669 64.984 62.300 0.026 0.000 1.024 60 V CB -0.963 30.803 31.823 -0.095 0.000 0.651 60 V HN 0.596 nan 8.190 nan 0.000 0.449 61 T N -0.342 114.203 114.554 -0.015 0.000 2.708 61 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 61 T C 1.622 176.329 174.700 0.011 0.000 1.037 61 T CA 1.689 63.782 62.100 -0.012 0.000 1.146 61 T CB -0.364 68.490 68.868 -0.023 0.000 0.865 61 T HN 0.455 nan 8.240 nan 0.000 0.435 62 D N 0.681 121.095 120.400 0.024 0.000 2.269 62 D HA 0.037 4.676 4.640 -0.001 0.000 0.208 62 D C 2.281 178.616 176.300 0.059 0.000 0.963 62 D CA 0.766 54.787 54.000 0.035 0.000 0.864 62 D CB -0.600 40.221 40.800 0.034 0.000 0.936 62 D HN 0.476 nan 8.370 nan 0.000 0.505 63 G N 0.922 109.772 108.800 0.082 0.000 2.402 63 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 63 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 63 G C 1.542 176.544 174.900 0.171 0.000 1.162 63 G CA 0.492 45.669 45.100 0.129 0.000 0.777 63 G HN 0.203 nan 8.290 nan 0.000 0.539 64 M N 0.970 120.629 119.600 0.098 0.000 2.159 64 M HA 0.008 4.487 4.480 -0.001 0.000 0.263 64 M C 2.697 179.070 176.300 0.122 0.000 1.063 64 M CA 1.750 57.092 55.300 0.070 0.000 1.110 64 M CB -0.110 32.463 32.600 -0.046 0.000 1.374 64 M HN 0.274 nan 8.290 nan 0.000 0.411 65 A N -0.606 122.255 122.820 0.068 0.000 1.969 65 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 65 A C 2.073 179.679 177.584 0.036 0.000 1.169 65 A CA 1.985 54.047 52.037 0.043 0.000 0.635 65 A CB -0.729 18.286 19.000 0.024 0.000 0.810 65 A HN 0.615 nan 8.150 nan 0.000 0.445 66 S N -1.161 114.567 115.700 0.046 0.000 2.428 66 S HA 0.357 4.826 4.470 -0.001 0.000 0.230 66 S C 1.168 175.724 174.600 -0.073 0.000 1.014 66 S CA 0.819 59.019 58.200 -0.000 0.000 0.957 66 S CB -0.500 62.707 63.200 0.011 0.000 0.784 66 S HN 1.734 nan 8.310 nan 0.000 0.499 67 G N 0.643 109.378 108.800 -0.107 0.000 2.707 67 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 67 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 67 G C 0.076 174.440 174.900 -0.893 0.000 1.315 67 G CA -0.261 44.628 45.100 -0.352 0.000 0.832 67 G HN 0.269 nan 8.290 nan 0.000 0.573 68 L N 0.541 121.171 121.223 -0.989 0.000 2.042 68 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 68 L C 2.760 179.380 176.870 -0.417 0.000 1.076 68 L CA 3.161 57.472 54.840 -0.881 0.000 0.749 68 L CB -0.546 41.276 42.059 -0.395 0.000 0.893 68 L HN 0.835 nan 8.230 nan 0.000 0.432 69 D N -0.850 119.389 120.400 -0.269 0.000 2.263 69 D HA -0.242 4.397 4.640 -0.001 0.000 0.208 69 D C 1.389 177.615 176.300 -0.123 0.000 0.971 69 D CA 1.204 55.116 54.000 -0.147 0.000 0.867 69 D CB -0.270 40.469 40.800 -0.102 0.000 0.929 69 D HN 0.399 nan 8.370 nan 0.000 0.492 70 K N 0.003 120.305 120.400 -0.164 0.000 2.440 70 K HA 0.053 4.372 4.320 -0.001 0.000 0.206 70 K C -0.510 176.042 176.600 -0.079 0.000 1.025 70 K CA -0.165 56.064 56.287 -0.097 0.000 1.135 70 K CB 0.562 33.016 32.500 -0.077 0.000 0.856 70 K HN -0.198 nan 8.250 nan 0.000 0.502 71 D N 0.017 120.347 120.400 -0.116 0.000 2.911 71 D HA -0.225 4.415 4.640 -0.001 0.000 0.227 71 D C -0.895 175.462 176.300 0.094 0.000 1.164 71 D CA 0.914 54.907 54.000 -0.012 0.000 0.782 71 D CB -1.387 39.450 40.800 0.062 0.000 1.094 71 D HN 0.347 nan 8.370 nan 0.000 0.425 72 Y N -2.896 117.409 120.300 0.008 0.000 3.589 72 Y HA -0.273 4.276 4.550 -0.001 0.000 0.218 72 Y C 0.347 176.263 175.900 0.027 0.000 1.234 72 Y CA 0.603 58.695 58.100 -0.013 0.000 1.576 72 Y CB -1.589 36.840 38.460 -0.051 0.000 1.487 72 Y HN 0.332 nan 8.280 nan 0.000 0.616 73 L N -0.063 121.235 121.223 0.125 0.000 2.431 73 L HA 0.375 4.714 4.340 -0.001 0.000 0.266 73 L C 0.133 177.042 176.870 0.064 0.000 0.978 73 L CA -1.133 53.770 54.840 0.106 0.000 0.822 73 L CB 2.153 44.268 42.059 0.093 0.000 1.310 73 L HN 0.023 nan 8.230 nan 0.000 0.409 74 K N 3.773 124.212 120.400 0.065 0.000 2.412 74 K HA 0.248 4.567 4.320 -0.001 0.000 0.284 74 K C -2.323 174.298 176.600 0.036 0.000 1.046 74 K CA -1.243 55.070 56.287 0.044 0.000 0.999 74 K CB 0.758 33.285 32.500 0.045 0.000 0.941 74 K HN 0.166 nan 8.250 nan 0.000 0.474 75 P HA -0.023 nan 4.420 nan 0.000 0.263 75 P C -1.199 176.116 177.300 0.023 0.000 1.195 75 P CA 0.394 63.507 63.100 0.021 0.000 0.762 75 P CB 0.427 32.134 31.700 0.012 0.000 0.799 76 D N -0.167 120.249 120.400 0.026 0.000 2.870 76 D HA -0.175 4.464 4.640 -0.001 0.000 0.228 76 D C -0.129 176.188 176.300 0.029 0.000 1.147 76 D CA 0.864 54.880 54.000 0.026 0.000 0.757 76 D CB -1.157 39.656 40.800 0.022 0.000 1.091 76 D HN 0.440 nan 8.370 nan 0.000 0.429 77 D N 0.701 121.122 120.400 0.034 0.000 2.363 77 D HA 0.066 4.706 4.640 -0.001 0.000 0.263 77 D C 1.437 177.760 176.300 0.038 0.000 1.258 77 D CA 0.583 54.606 54.000 0.039 0.000 0.907 77 D CB 0.840 41.670 40.800 0.050 0.000 1.107 77 D HN 0.176 nan 8.370 nan 0.000 0.495 78 S N 4.039 119.760 115.700 0.035 0.000 2.442 78 S HA -0.162 4.307 4.470 -0.001 0.000 0.236 78 S C 1.605 176.229 174.600 0.040 0.000 1.007 78 S CA 0.592 58.813 58.200 0.035 0.000 0.965 78 S CB -0.002 63.217 63.200 0.031 0.000 0.773 78 S HN 0.523 nan 8.310 nan 0.000 0.504 79 R N 0.578 121.106 120.500 0.047 0.000 2.193 79 R HA 0.195 4.534 4.340 -0.001 0.000 0.213 79 R C -0.150 176.190 176.300 0.066 0.000 1.055 79 R CA 0.346 56.482 56.100 0.060 0.000 0.995 79 R CB -0.178 30.160 30.300 0.064 0.000 0.893 79 R HN 0.288 nan 8.270 nan 0.000 0.459 80 V N 1.976 121.919 119.914 0.050 0.000 2.408 80 V HA 0.049 4.168 4.120 -0.001 0.000 0.267 80 V C 1.379 177.464 176.094 -0.015 0.000 1.047 80 V CA 0.122 62.433 62.300 0.019 0.000 0.937 80 V CB 1.136 32.970 31.823 0.018 0.000 0.999 80 V HN 0.179 nan 8.190 nan 0.000 0.472 81 I N 3.543 124.071 120.570 -0.070 0.000 2.333 81 I HA 0.173 4.342 4.170 -0.001 0.000 0.246 81 I C 1.116 177.142 176.117 -0.153 0.000 1.106 81 I CA 1.236 62.459 61.300 -0.127 0.000 1.411 81 I CB 0.148 38.005 38.000 -0.237 0.000 1.082 81 I HN 0.709 nan 8.210 nan 0.000 0.420 82 A N 0.627 123.338 122.820 -0.182 0.000 2.574 82 A HA 0.716 5.035 4.320 -0.001 0.000 0.297 82 A C -1.366 176.226 177.584 0.015 0.000 1.062 82 A CA -0.500 51.506 52.037 -0.051 0.000 0.686 82 A CB 1.418 20.362 19.000 -0.094 0.000 1.285 82 A HN 0.214 nan 8.150 nan 0.000 0.403 83 Q N -0.028 119.843 119.800 0.118 0.000 2.353 83 Q HA 0.686 5.025 4.340 -0.001 0.000 0.275 83 Q C -0.645 175.463 176.000 0.180 0.000 1.029 83 Q CA -0.607 55.273 55.803 0.128 0.000 0.848 83 Q CB 1.579 30.350 28.738 0.055 0.000 1.390 83 Q HN 0.934 nan 8.270 nan 0.000 0.401 84 T N -0.689 113.999 114.554 0.223 0.000 2.897 84 T HA 0.549 4.898 4.350 -0.001 0.000 0.278 84 T C -0.025 174.770 174.700 0.159 0.000 0.981 84 T CA -0.846 61.366 62.100 0.186 0.000 0.973 84 T CB 1.296 70.294 68.868 0.217 0.000 1.092 84 T HN 0.577 nan 8.240 nan 0.000 0.543 85 K N -0.132 120.349 120.400 0.135 0.000 2.102 85 K HA 0.484 4.804 4.320 -0.001 0.000 0.244 85 K C -0.469 176.230 176.600 0.165 0.000 1.021 85 K CA -0.904 55.458 56.287 0.125 0.000 0.913 85 K CB 0.469 33.025 32.500 0.094 0.000 1.062 85 K HN 0.398 nan 8.250 nan 0.000 0.485 86 L N 2.294 123.616 121.223 0.166 0.000 2.319 86 L HA 0.230 4.569 4.340 -0.001 0.000 0.280 86 L C -0.925 176.052 176.870 0.178 0.000 1.099 86 L CA -0.048 54.919 54.840 0.213 0.000 0.828 86 L CB 0.231 42.435 42.059 0.242 0.000 1.150 86 L HN 0.423 nan 8.230 nan 0.000 0.442 87 I N 2.511 123.204 120.570 0.206 0.000 2.646 87 I HA 0.914 5.084 4.170 -0.001 0.000 0.299 87 I C 0.365 176.581 176.117 0.166 0.000 1.036 87 I CA -0.351 61.053 61.300 0.174 0.000 1.074 87 I CB 1.514 39.629 38.000 0.192 0.000 1.258 87 I HN 0.524 nan 8.210 nan 0.000 0.430 88 G N 1.974 110.800 108.800 0.042 0.000 2.642 88 G HA2 0.579 4.538 3.960 -0.001 0.000 0.291 88 G HA3 0.579 4.538 3.960 -0.001 0.000 0.291 88 G C -0.616 174.069 174.900 -0.359 0.000 1.345 88 G CA -0.600 44.414 45.100 -0.143 0.000 1.043 88 G HN 0.938 nan 8.290 nan 0.000 0.528 89 S N -1.259 114.064 115.700 -0.629 0.000 2.537 89 S HA 0.410 4.879 4.470 -0.001 0.000 0.286 89 S C 1.320 175.816 174.600 -0.174 0.000 1.299 89 S CA 0.553 58.444 58.200 -0.514 0.000 1.067 89 S CB 0.750 63.716 63.200 -0.391 0.000 0.864 89 S HN 2.426 nan 8.310 nan 0.000 0.494 90 G N 1.989 110.749 108.800 -0.067 0.000 2.179 90 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 90 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 90 G C -0.275 174.627 174.900 0.004 0.000 0.977 90 G CA 0.285 45.376 45.100 -0.016 0.000 0.641 90 G HN 0.802 nan 8.290 nan 0.000 0.533 91 E N 0.105 120.315 120.200 0.015 0.000 2.212 91 E HA 0.659 5.009 4.350 -0.001 0.000 0.270 91 E C 0.157 176.801 176.600 0.074 0.000 0.956 91 E CA -0.692 55.730 56.400 0.037 0.000 0.825 91 E CB 1.354 31.075 29.700 0.034 0.000 1.167 91 E HN 0.534 nan 8.360 nan 0.000 0.400 92 K N 0.693 121.130 120.400 0.062 0.000 2.536 92 K HA 0.684 5.003 4.320 -0.001 0.000 0.269 92 K C -1.660 174.972 176.600 0.053 0.000 0.965 92 K CA -0.890 55.437 56.287 0.065 0.000 0.860 92 K CB 2.267 34.791 32.500 0.039 0.000 1.423 92 K HN 0.350 nan 8.250 nan 0.000 0.438 93 D N -0.266 120.164 120.400 0.049 0.000 2.717 93 D HA 0.347 4.986 4.640 -0.001 0.000 0.223 93 D C -1.877 174.425 176.300 0.004 0.000 1.240 93 D CA -0.167 53.856 54.000 0.038 0.000 0.801 93 D CB 2.698 43.541 40.800 0.071 0.000 1.556 93 D HN 0.547 nan 8.370 nan 0.000 0.462 94 S N 1.406 117.097 115.700 -0.014 0.000 2.536 94 S HA 0.817 5.287 4.470 -0.001 0.000 0.298 94 S C -1.700 172.882 174.600 -0.030 0.000 1.083 94 S CA -0.572 57.592 58.200 -0.060 0.000 0.995 94 S CB 1.419 64.570 63.200 -0.083 0.000 1.058 94 S HN 0.384 nan 8.310 nan 0.000 0.488 95 V N 3.710 123.593 119.914 -0.052 0.000 2.760 95 V HA 0.761 4.881 4.120 -0.001 0.000 0.309 95 V C -1.029 175.074 176.094 0.015 0.000 1.077 95 V CA -0.102 62.216 62.300 0.030 0.000 0.910 95 V CB 2.267 34.172 31.823 0.137 0.000 1.008 95 V HN 0.997 nan 8.190 nan 0.000 0.424 96 T N 7.342 121.928 114.554 0.054 0.000 2.861 96 T HA 0.763 5.112 4.350 -0.001 0.000 0.287 96 T C -0.966 173.824 174.700 0.151 0.000 1.003 96 T CA -0.185 61.913 62.100 -0.002 0.000 0.977 96 T CB 1.206 70.021 68.868 -0.088 0.000 0.996 96 T HN 0.708 nan 8.240 nan 0.000 0.448 97 F N -0.624 119.349 119.950 0.037 0.000 2.588 97 F HA 0.729 5.256 4.527 -0.001 0.000 0.314 97 F C -0.757 175.074 175.800 0.052 0.000 1.069 97 F CA -1.433 56.599 58.000 0.053 0.000 0.931 97 F CB 0.873 39.921 39.000 0.079 0.000 1.260 97 F HN 0.213 nan 8.300 nan 0.000 0.465 98 D N 1.686 122.181 120.400 0.160 0.000 2.351 98 D HA 0.174 4.813 4.640 -0.001 0.000 0.251 98 D C 1.183 177.553 176.300 0.117 0.000 1.137 98 D CA -0.151 53.887 54.000 0.062 0.000 0.879 98 D CB 2.263 43.108 40.800 0.075 0.000 1.181 98 D HN 0.493 nan 8.370 nan 0.000 0.448 99 V N 2.185 122.106 119.914 0.012 0.000 2.913 99 V HA -0.205 3.914 4.120 -0.001 0.000 0.260 99 V C 2.240 178.382 176.094 0.080 0.000 1.098 99 V CA 1.825 64.152 62.300 0.044 0.000 1.121 99 V CB -0.607 31.207 31.823 -0.014 0.000 0.714 99 V HN 0.596 nan 8.190 nan 0.000 0.487 100 S N -0.421 115.322 115.700 0.073 0.000 2.474 100 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 100 S C 1.775 176.426 174.600 0.084 0.000 0.997 100 S CA 0.817 59.058 58.200 0.069 0.000 0.949 100 S CB -0.328 62.904 63.200 0.054 0.000 0.766 100 S HN 0.614 nan 8.310 nan 0.000 0.517 101 K N 0.335 120.800 120.400 0.108 0.000 2.418 101 K HA 0.263 4.582 4.320 -0.001 0.000 0.195 101 K C 0.048 176.689 176.600 0.067 0.000 1.035 101 K CA 0.252 56.595 56.287 0.094 0.000 1.003 101 K CB -0.084 32.480 32.500 0.107 0.000 0.793 101 K HN 0.430 nan 8.250 nan 0.000 0.494 102 L N 1.900 123.161 121.223 0.063 0.000 2.334 102 L HA 0.305 4.644 4.340 -0.001 0.000 0.275 102 L C -0.134 176.840 176.870 0.174 0.000 1.036 102 L CA -0.814 54.052 54.840 0.044 0.000 0.807 102 L CB 1.296 43.314 42.059 -0.068 0.000 1.231 102 L HN -0.027 nan 8.230 nan 0.000 0.438 103 K N 1.556 122.137 120.400 0.302 0.000 2.267 103 K HA 0.462 4.781 4.320 -0.001 0.000 0.246 103 K C -0.751 175.965 176.600 0.193 0.000 0.954 103 K CA -0.836 55.569 56.287 0.198 0.000 0.824 103 K CB 2.077 34.666 32.500 0.148 0.000 1.167 103 K HN 0.480 nan 8.250 nan 0.000 0.431 104 E N 0.273 120.544 120.200 0.118 0.000 2.414 104 E HA 0.075 4.425 4.350 -0.001 0.000 0.263 104 E C 0.612 177.240 176.600 0.046 0.000 1.000 104 E CA 1.353 57.805 56.400 0.087 0.000 0.914 104 E CB 0.474 30.208 29.700 0.058 0.000 0.948 104 E HN 0.946 nan 8.360 nan 0.000 0.444 105 G N 3.064 111.875 108.800 0.018 0.000 2.267 105 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.257 105 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.257 105 G C 0.320 175.170 174.900 -0.082 0.000 0.998 105 G CA 0.588 45.661 45.100 -0.045 0.000 0.620 105 G HN 0.534 nan 8.290 nan 0.000 0.529 106 E N 1.417 121.570 120.200 -0.079 0.000 2.338 106 E HA 0.521 4.870 4.350 -0.001 0.000 0.272 106 E C 0.204 176.589 176.600 -0.359 0.000 1.029 106 E CA -0.180 56.066 56.400 -0.257 0.000 0.872 106 E CB 0.442 29.928 29.700 -0.355 0.000 1.015 106 E HN 0.234 nan 8.360 nan 0.000 0.417 107 Q N 3.346 122.924 119.800 -0.370 0.000 2.303 107 Q HA 0.242 4.582 4.340 -0.001 0.000 0.257 107 Q C -1.044 174.748 176.000 -0.347 0.000 0.941 107 Q CA -0.290 55.378 55.803 -0.226 0.000 0.931 107 Q CB 0.826 29.500 28.738 -0.107 0.000 1.215 107 Q HN 0.536 nan 8.270 nan 0.000 0.437 108 Y N 0.989 121.340 120.300 0.085 0.000 2.534 108 Y HA 0.542 5.091 4.550 -0.001 0.000 0.329 108 Y C 0.479 176.428 175.900 0.082 0.000 1.154 108 Y CA -0.794 57.349 58.100 0.072 0.000 1.192 108 Y CB 1.356 39.857 38.460 0.067 0.000 1.275 108 Y HN 0.345 nan 8.280 nan 0.000 0.491 109 M N 3.026 122.783 119.600 0.262 0.000 2.327 109 M HA 0.328 4.807 4.480 -0.001 0.000 0.298 109 M C -1.381 175.070 176.300 0.252 0.000 1.065 109 M CA -0.767 54.646 55.300 0.188 0.000 0.916 109 M CB 1.735 34.402 32.600 0.111 0.000 1.630 109 M HN 0.667 nan 8.290 nan 0.000 0.442 110 F N 2.559 122.520 119.950 0.020 0.000 2.450 110 F HA 0.949 5.476 4.527 -0.001 0.000 0.332 110 F C -1.130 174.636 175.800 -0.057 0.000 1.093 110 F CA -0.940 56.791 58.000 -0.449 0.000 1.003 110 F CB 1.039 39.579 39.000 -0.767 0.000 1.151 110 F HN 0.489 nan 8.300 nan 0.000 0.474 111 F N 0.988 120.903 119.950 -0.058 0.000 2.773 111 F HA 0.574 5.101 4.527 -0.001 0.000 0.314 111 F C -1.572 174.402 175.800 0.291 0.000 1.160 111 F CA -2.047 56.057 58.000 0.174 0.000 0.920 111 F CB 0.378 39.390 39.000 0.020 0.000 1.323 111 F HN 0.834 nan 8.300 nan 0.000 0.457 112 C N 1.496 121.071 119.300 0.458 0.000 2.341 112 C HA 0.651 5.111 4.460 -0.001 0.000 0.338 112 C C 1.358 176.565 174.990 0.361 0.000 1.257 112 C CA 0.607 59.827 59.018 0.337 0.000 1.883 112 C CB 0.601 28.457 27.740 0.193 0.000 2.334 112 C HN 1.061 nan 8.230 nan 0.000 0.524 113 T N 2.004 116.740 114.554 0.304 0.000 3.086 113 T HA 0.175 4.524 4.350 -0.001 0.000 0.250 113 T C 0.236 174.971 174.700 0.057 0.000 1.074 113 T CA -0.187 62.060 62.100 0.246 0.000 0.988 113 T CB -0.362 68.662 68.868 0.261 0.000 0.988 113 T HN 0.633 nan 8.240 nan 0.000 0.530 114 F N 3.556 123.404 119.950 -0.169 0.000 2.572 114 F HA 0.326 4.852 4.527 -0.002 0.000 0.370 114 F C -2.257 173.183 175.800 -0.600 0.000 1.103 114 F CA -2.363 55.262 58.000 -0.625 0.000 1.286 114 F CB 0.432 38.954 39.000 -0.797 0.000 1.105 114 F HN -0.035 nan 8.300 nan 0.000 0.583 115 P HA 0.013 nan 4.420 nan 0.000 0.257 115 P C 0.454 177.726 177.300 -0.047 0.000 1.162 115 P CA 1.969 64.809 63.100 -0.432 0.000 0.762 115 P CB 0.125 31.474 31.700 -0.585 0.000 0.753 116 G N 2.500 111.313 108.800 0.023 0.000 2.245 116 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.264 116 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.264 116 G C 1.165 176.193 174.900 0.214 0.000 0.985 116 G CA 0.427 45.596 45.100 0.114 0.000 0.625 116 G HN 0.674 nan 8.290 nan 0.000 0.536 117 H N 0.937 120.055 119.070 0.079 0.000 2.421 117 H HA -0.068 4.487 4.556 -0.001 0.000 0.298 117 H C 2.911 178.242 175.328 0.005 0.000 1.087 117 H CA 1.488 57.568 56.048 0.053 0.000 1.330 117 H CB 0.060 29.886 29.762 0.106 0.000 1.388 117 H HN 0.683 nan 8.280 nan 0.000 0.526 118 S N 0.833 116.625 115.700 0.153 0.000 2.537 118 S HA -0.048 4.421 4.470 -0.001 0.000 0.240 118 S C 2.219 176.830 174.600 0.018 0.000 0.981 118 S CA 0.501 58.752 58.200 0.085 0.000 0.948 118 S CB -0.128 63.106 63.200 0.057 0.000 0.759 118 S HN 0.428 nan 8.310 nan 0.000 0.531 119 A N 1.239 124.066 122.820 0.012 0.000 1.972 119 A HA 0.191 4.511 4.320 -0.001 0.000 0.219 119 A C 2.186 179.755 177.584 -0.025 0.000 1.169 119 A CA 1.356 53.386 52.037 -0.012 0.000 0.635 119 A CB -0.388 18.608 19.000 -0.006 0.000 0.810 119 A HN 0.602 nan 8.150 nan 0.000 0.446 120 L N -2.426 118.773 121.223 -0.039 0.000 2.694 120 L HA 0.272 4.611 4.340 -0.001 0.000 0.228 120 L C 0.646 177.491 176.870 -0.041 0.000 1.048 120 L CA 0.005 54.815 54.840 -0.050 0.000 0.887 120 L CB 0.114 42.123 42.059 -0.084 0.000 1.265 120 L HN 0.247 nan 8.230 nan 0.000 0.492 121 M N 2.773 122.324 119.600 -0.082 0.000 3.436 121 M HA 0.140 4.620 4.480 -0.001 0.000 0.240 121 M C -0.587 175.820 176.300 0.178 0.000 1.469 121 M CA 0.572 55.811 55.300 -0.101 0.000 1.622 121 M CB -0.547 31.753 32.600 -0.499 0.000 1.098 121 M HN 0.080 nan 8.290 nan 0.000 0.568 122 K N -0.020 120.471 120.400 0.151 0.000 2.551 122 K HA 0.915 5.234 4.320 -0.001 0.000 0.269 122 K C -0.906 175.496 176.600 -0.331 0.000 0.949 122 K CA -1.092 55.182 56.287 -0.020 0.000 0.849 122 K CB 2.145 34.629 32.500 -0.027 0.000 1.411 122 K HN 0.331 nan 8.250 nan 0.000 0.432 123 G N 0.386 108.688 108.800 -0.831 0.000 2.608 123 G HA2 0.517 4.476 3.960 -0.001 0.000 0.291 123 G HA3 0.517 4.476 3.960 -0.001 0.000 0.291 123 G C -1.303 173.211 174.900 -0.644 0.000 1.425 123 G CA -0.774 43.765 45.100 -0.935 0.000 0.787 123 G HN 0.709 nan 8.290 nan 0.000 0.484 124 T N -1.356 113.103 114.554 -0.159 0.000 2.909 124 T HA 0.712 5.061 4.350 -0.001 0.000 0.286 124 T C -0.350 174.541 174.700 0.319 0.000 1.002 124 T CA -0.561 61.599 62.100 0.100 0.000 1.074 124 T CB 1.898 70.845 68.868 0.133 0.000 0.984 124 T HN 0.854 nan 8.240 nan 0.000 0.495 125 L N 2.850 124.267 121.223 0.323 0.000 2.505 125 L HA 0.674 5.013 4.340 -0.001 0.000 0.266 125 L C -1.326 175.753 176.870 0.349 0.000 0.954 125 L CA -0.562 54.454 54.840 0.294 0.000 0.852 125 L CB 1.605 43.873 42.059 0.349 0.000 1.282 125 L HN 1.172 nan 8.230 nan 0.000 0.403 126 H N 2.878 122.063 119.070 0.193 0.000 2.981 126 H HA 0.551 5.106 4.556 -0.001 0.000 0.327 126 H C -1.725 173.663 175.328 0.099 0.000 1.342 126 H CA -1.036 55.135 56.048 0.205 0.000 1.123 126 H CB 0.917 30.766 29.762 0.144 0.000 1.851 126 H HN 0.492 nan 8.280 nan 0.000 0.531 127 L N 2.201 123.630 121.223 0.344 0.000 2.397 127 L HA 0.291 4.630 4.340 -0.001 0.000 0.271 127 L C 0.695 177.734 176.870 0.281 0.000 1.148 127 L CA -0.646 54.312 54.840 0.196 0.000 0.825 127 L CB 0.732 42.884 42.059 0.155 0.000 1.117 127 L HN 0.595 nan 8.230 nan 0.000 0.456 128 K N 0.000 120.480 120.400 0.134 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.367 56.287 0.134 0.000 0.838 128 K CB 0.000 32.535 32.500 0.059 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543