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 2eey_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSFTHFNEQG RAKMVDITHK EDTVRVAVAQ TSVTVSREIY EKMTSNAIEK DATA SEQUENCE GDVLAVAQVA GVMAAKKTAD LIPMCHPLML KGVDIAFAWE NDGEAHKLVI DATA SEQUENCE TATVKTKGST GVEMEALTAA SVCALTVYDM CKALDKGMVI GPTYLVEKTG DATA SEQUENCE GKSGHYRRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.542 174.600 -0.096 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 3 S N 1.572 117.213 115.700 -0.099 0.000 2.567 3 S HA 0.733 5.202 4.470 -0.003 0.000 0.270 3 S C -1.662 172.912 174.600 -0.042 0.000 1.152 3 S CA -0.623 57.511 58.200 -0.111 0.000 0.835 3 S CB 0.333 63.531 63.200 -0.004 0.000 1.115 3 S HN 0.481 nan 8.310 nan 0.000 0.459 4 F N 2.024 122.037 119.950 0.105 0.000 2.506 4 F HA 0.275 4.801 4.527 -0.002 0.000 0.351 4 F C 2.136 178.025 175.800 0.149 0.000 1.136 4 F CA 0.714 58.802 58.000 0.147 0.000 1.298 4 F CB 0.954 40.149 39.000 0.325 0.000 1.145 4 F HN 0.771 nan 8.300 nan 0.000 0.593 5 T N -3.260 111.519 114.554 0.375 0.000 2.985 5 T HA 0.062 4.411 4.350 -0.003 0.000 0.254 5 T C 0.925 175.781 174.700 0.260 0.000 1.021 5 T CA 0.306 62.580 62.100 0.290 0.000 0.957 5 T CB -0.314 68.716 68.868 0.270 0.000 1.047 5 T HN 0.512 nan 8.240 nan 0.000 0.511 6 H N 0.233 119.258 119.070 -0.075 0.000 2.524 6 H HA 0.508 5.063 4.556 -0.001 0.000 0.280 6 H C -0.903 174.115 175.328 -0.516 0.000 1.018 6 H CA -1.250 54.611 56.048 -0.313 0.000 1.165 6 H CB -0.352 29.135 29.762 -0.458 0.000 1.411 6 H HN 0.339 nan 8.280 nan 0.000 0.569 7 F N 0.874 120.877 119.950 0.089 0.000 2.532 7 F HA 0.247 4.772 4.527 -0.004 0.000 0.321 7 F C 0.609 176.428 175.800 0.031 0.000 1.089 7 F CA -1.441 56.575 58.000 0.027 0.000 0.926 7 F CB 1.131 40.135 39.000 0.007 0.000 1.168 7 F HN 0.052 nan 8.300 nan 0.000 0.459 8 N N 0.426 119.255 118.700 0.214 0.000 2.495 8 N HA 0.158 4.897 4.740 -0.003 0.000 0.294 8 N C 0.383 175.955 175.510 0.103 0.000 1.276 8 N CA -0.507 52.614 53.050 0.117 0.000 0.973 8 N CB 0.129 38.657 38.487 0.068 0.000 1.143 8 N HN 0.643 nan 8.380 nan 0.000 0.589 9 E N -1.035 119.204 120.200 0.064 0.000 2.331 9 E HA -0.171 4.178 4.350 -0.003 0.000 0.199 9 E C 0.537 177.159 176.600 0.036 0.000 1.008 9 E CA 0.979 57.407 56.400 0.046 0.000 0.843 9 E CB -0.165 29.554 29.700 0.031 0.000 0.761 9 E HN 0.582 nan 8.360 nan 0.000 0.507 10 Q N -0.677 119.148 119.800 0.040 0.000 2.198 10 Q HA 0.165 4.503 4.340 -0.003 0.000 0.209 10 Q C 0.598 176.608 176.000 0.018 0.000 0.848 10 Q CA 0.262 56.079 55.803 0.024 0.000 0.974 10 Q CB 1.325 30.076 28.738 0.022 0.000 1.115 10 Q HN 0.325 nan 8.270 nan 0.000 0.494 11 G N 1.887 110.704 108.800 0.029 0.000 2.176 11 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.252 11 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.252 11 G C -0.077 174.838 174.900 0.026 0.000 1.024 11 G CA 0.157 45.236 45.100 -0.036 0.000 0.755 11 G HN 0.213 nan 8.290 nan 0.000 0.507 12 R N -0.561 120.043 120.500 0.174 0.000 2.892 12 R HA 0.752 5.091 4.340 -0.003 0.000 0.265 12 R C 0.510 176.990 176.300 0.300 0.000 1.025 12 R CA -0.354 55.887 56.100 0.235 0.000 0.982 12 R CB 1.390 31.750 30.300 0.100 0.000 1.185 12 R HN 0.583 nan 8.270 nan 0.000 0.484 13 A N 1.995 124.923 122.820 0.179 0.000 2.511 13 A HA 0.198 4.517 4.320 -0.003 0.000 0.242 13 A C -0.285 177.256 177.584 -0.072 0.000 1.069 13 A CA 0.325 52.326 52.037 -0.060 0.000 0.763 13 A CB 0.010 18.941 19.000 -0.115 0.000 1.001 13 A HN 0.745 nan 8.150 nan 0.000 0.498 14 K N 1.774 122.089 120.400 -0.143 0.000 2.512 14 K HA 0.657 4.975 4.320 -0.003 0.000 0.263 14 K C -0.895 175.556 176.600 -0.249 0.000 0.966 14 K CA -0.822 55.382 56.287 -0.138 0.000 0.851 14 K CB 1.555 34.010 32.500 -0.075 0.000 1.395 14 K HN 0.581 nan 8.250 nan 0.000 0.440 15 M N 3.579 123.032 119.600 -0.244 0.000 2.069 15 M HA 0.161 4.640 4.480 -0.003 0.000 0.349 15 M C -0.953 175.200 176.300 -0.245 0.000 1.194 15 M CA -0.869 54.204 55.300 -0.379 0.000 1.081 15 M CB 0.976 33.339 32.600 -0.396 0.000 1.500 15 M HN 0.535 nan 8.290 nan 0.000 0.438 16 V N 4.353 124.124 119.914 -0.239 0.000 2.681 16 V HA -0.118 4.000 4.120 -0.003 0.000 0.306 16 V C 0.397 176.568 176.094 0.129 0.000 1.077 16 V CA 0.339 62.616 62.300 -0.039 0.000 1.224 16 V CB -0.075 31.736 31.823 -0.020 0.000 0.879 16 V HN 0.767 nan 8.190 nan 0.000 0.494 17 D N 4.911 125.353 120.400 0.070 0.000 2.371 17 D HA 0.158 4.796 4.640 -0.003 0.000 0.256 17 D C 0.684 177.027 176.300 0.071 0.000 1.193 17 D CA -0.170 53.882 54.000 0.087 0.000 0.881 17 D CB 0.577 41.410 40.800 0.055 0.000 1.143 17 D HN 0.561 nan 8.370 nan 0.000 0.473 18 I N 0.515 121.116 120.570 0.053 0.000 3.856 18 I HA 0.175 4.344 4.170 -0.003 0.000 0.330 18 I C 0.961 177.096 176.117 0.031 0.000 1.546 18 I CA -0.585 60.708 61.300 -0.011 0.000 1.132 18 I CB 0.280 38.174 38.000 -0.177 0.000 1.157 18 I HN 0.088 nan 8.210 nan 0.000 0.440 19 T N 0.966 115.580 114.554 0.099 0.000 2.720 19 T HA -0.181 4.168 4.350 -0.003 0.000 0.268 19 T C 1.602 176.337 174.700 0.059 0.000 1.037 19 T CA 2.429 64.580 62.100 0.085 0.000 1.144 19 T CB -0.386 68.548 68.868 0.110 0.000 0.864 19 T HN 0.562 nan 8.240 nan 0.000 0.444 20 H N 0.850 119.913 119.070 -0.013 0.000 2.436 20 H HA 0.230 4.785 4.556 -0.002 0.000 0.294 20 H C 1.079 176.398 175.328 -0.015 0.000 1.048 20 H CA 0.420 56.461 56.048 -0.011 0.000 1.353 20 H CB -0.122 29.637 29.762 -0.005 0.000 1.414 20 H HN 0.312 nan 8.280 nan 0.000 0.536 21 K N 1.492 121.953 120.400 0.102 0.000 2.455 21 K HA -0.010 4.308 4.320 -0.003 0.000 0.269 21 K C 0.151 176.759 176.600 0.012 0.000 0.972 21 K CA 0.450 56.760 56.287 0.039 0.000 0.938 21 K CB 0.479 32.983 32.500 0.007 0.000 0.931 21 K HN 0.372 nan 8.250 nan 0.000 0.507 22 E N 1.018 121.221 120.200 0.004 0.000 2.250 22 E HA 0.100 4.449 4.350 -0.003 0.000 0.269 22 E C -0.914 175.678 176.600 -0.014 0.000 1.018 22 E CA -0.677 55.720 56.400 -0.005 0.000 0.873 22 E CB 0.917 30.616 29.700 -0.001 0.000 1.134 22 E HN 0.372 nan 8.360 nan 0.000 0.403 23 D N 2.177 122.567 120.400 -0.016 0.000 2.280 23 D HA 0.158 4.797 4.640 -0.003 0.000 0.243 23 D C -0.226 176.065 176.300 -0.016 0.000 1.129 23 D CA 0.083 54.072 54.000 -0.019 0.000 0.848 23 D CB 1.328 42.116 40.800 -0.020 0.000 1.107 23 D HN 0.412 nan 8.370 nan 0.000 0.471 24 T N -2.401 112.144 114.554 -0.016 0.000 2.865 24 T HA 0.435 4.783 4.350 -0.003 0.000 0.294 24 T C -0.151 174.539 174.700 -0.016 0.000 1.119 24 T CA -0.879 61.212 62.100 -0.014 0.000 1.007 24 T CB 1.039 69.901 68.868 -0.011 0.000 1.225 24 T HN -0.012 nan 8.240 nan 0.000 0.515 25 V N 1.976 121.880 119.914 -0.017 0.000 2.479 25 V HA 0.385 4.504 4.120 -0.003 0.000 0.281 25 V C 0.427 176.508 176.094 -0.022 0.000 1.031 25 V CA -0.161 62.127 62.300 -0.020 0.000 1.038 25 V CB -0.208 31.602 31.823 -0.022 0.000 0.981 25 V HN 0.733 nan 8.190 nan 0.000 0.478 26 R N 3.454 123.942 120.500 -0.019 0.000 2.599 26 R HA 0.824 5.162 4.340 -0.003 0.000 0.295 26 R C -1.431 174.860 176.300 -0.015 0.000 0.963 26 R CA -0.623 55.468 56.100 -0.016 0.000 0.883 26 R CB 2.436 32.730 30.300 -0.010 0.000 1.171 26 R HN 0.514 nan 8.270 nan 0.000 0.450 27 V N 1.105 121.010 119.914 -0.015 0.000 2.876 27 V HA 0.865 4.984 4.120 -0.003 0.000 0.312 27 V C -0.885 175.214 176.094 0.009 0.000 1.085 27 V CA -0.841 61.452 62.300 -0.011 0.000 0.945 27 V CB 2.095 33.902 31.823 -0.026 0.000 1.017 27 V HN 0.925 nan 8.190 nan 0.000 0.428 28 A N 2.889 125.716 122.820 0.013 0.000 2.455 28 A HA 0.895 5.214 4.320 -0.003 0.000 0.300 28 A C -1.501 176.096 177.584 0.022 0.000 1.040 28 A CA -0.533 51.525 52.037 0.034 0.000 0.697 28 A CB 2.061 21.078 19.000 0.028 0.000 1.265 28 A HN 0.737 nan 8.150 nan 0.000 0.407 29 V N 1.356 121.295 119.914 0.042 0.000 2.444 29 V HA 0.771 4.890 4.120 -0.003 0.000 0.294 29 V C 0.311 176.416 176.094 0.017 0.000 1.022 29 V CA -0.108 62.203 62.300 0.018 0.000 0.850 29 V CB 1.288 33.128 31.823 0.029 0.000 0.992 29 V HN 1.425 nan 8.190 nan 0.000 0.426 30 A N 4.291 127.088 122.820 -0.038 0.000 2.380 30 A HA 0.919 5.238 4.320 -0.003 0.000 0.315 30 A C -0.822 176.656 177.584 -0.178 0.000 1.101 30 A CA -0.650 51.335 52.037 -0.087 0.000 0.771 30 A CB 2.089 21.040 19.000 -0.083 0.000 1.287 30 A HN 0.758 nan 8.150 nan 0.000 0.436 31 Q N -0.180 119.410 119.800 -0.351 0.000 2.389 31 Q HA 0.692 5.031 4.340 -0.003 0.000 0.277 31 Q C -0.835 174.827 176.000 -0.564 0.000 1.082 31 Q CA -0.417 55.126 55.803 -0.433 0.000 0.810 31 Q CB 2.423 30.909 28.738 -0.420 0.000 1.374 31 Q HN 0.921 nan 8.270 nan 0.000 0.422 32 T N -0.001 114.361 114.554 -0.320 0.000 2.645 32 T HA 0.772 5.121 4.350 -0.003 0.000 0.300 32 T C -1.732 172.912 174.700 -0.094 0.000 1.210 32 T CA 0.214 62.190 62.100 -0.207 0.000 1.034 32 T CB 1.441 70.229 68.868 -0.134 0.000 1.537 32 T HN 0.836 nan 8.240 nan 0.000 0.492 33 S N -0.450 115.232 115.700 -0.029 0.000 2.611 33 S HA 0.707 5.176 4.470 -0.003 0.000 0.268 33 S C -2.013 172.607 174.600 0.033 0.000 1.156 33 S CA -0.697 57.504 58.200 0.001 0.000 0.817 33 S CB 1.261 64.477 63.200 0.028 0.000 1.122 33 S HN 0.746 nan 8.310 nan 0.000 0.466 34 V N 1.488 121.423 119.914 0.035 0.000 2.482 34 V HA 0.544 4.662 4.120 -0.003 0.000 0.295 34 V C -0.420 175.745 176.094 0.117 0.000 1.026 34 V CA -0.432 61.917 62.300 0.081 0.000 0.856 34 V CB 1.589 33.461 31.823 0.081 0.000 1.001 34 V HN 1.010 nan 8.190 nan 0.000 0.424 35 T N 5.218 119.856 114.554 0.140 0.000 2.771 35 T HA 0.594 4.943 4.350 -0.003 0.000 0.291 35 T C -0.030 174.780 174.700 0.184 0.000 0.954 35 T CA -0.234 61.967 62.100 0.169 0.000 1.045 35 T CB 1.290 70.233 68.868 0.125 0.000 0.917 35 T HN 0.745 nan 8.240 nan 0.000 0.484 36 V N 0.955 121.018 119.914 0.249 0.000 3.126 36 V HA 0.891 5.010 4.120 -0.003 0.000 0.314 36 V C 0.283 176.490 176.094 0.189 0.000 1.138 36 V CA -1.249 61.180 62.300 0.215 0.000 1.034 36 V CB 1.726 33.721 31.823 0.286 0.000 1.075 36 V HN 0.873 nan 8.190 nan 0.000 0.442 37 S N 1.043 116.822 115.700 0.131 0.000 2.600 37 S HA 0.300 4.768 4.470 -0.003 0.000 0.265 37 S C 1.035 175.724 174.600 0.147 0.000 1.325 37 S CA 0.392 58.657 58.200 0.109 0.000 1.002 37 S CB 0.802 64.039 63.200 0.062 0.000 0.921 37 S HN 1.060 nan 8.310 nan 0.000 0.554 38 R N 0.614 121.199 120.500 0.141 0.000 2.105 38 R HA -0.165 4.173 4.340 -0.003 0.000 0.239 38 R C 2.299 178.653 176.300 0.089 0.000 1.135 38 R CA 1.894 58.096 56.100 0.170 0.000 0.967 38 R CB -0.502 29.875 30.300 0.129 0.000 0.861 38 R HN 0.943 nan 8.270 nan 0.000 0.442 39 E N 0.385 120.614 120.200 0.048 0.000 2.085 39 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 39 E C 1.941 178.531 176.600 -0.017 0.000 0.994 39 E CA 1.613 58.017 56.400 0.006 0.000 0.801 39 E CB -0.126 29.575 29.700 0.002 0.000 0.743 39 E HN 0.468 nan 8.360 nan 0.000 0.453 40 I N 0.286 120.864 120.570 0.013 0.000 2.226 40 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 40 I C 2.403 178.500 176.117 -0.034 0.000 1.100 40 I CA 1.221 62.527 61.300 0.010 0.000 1.374 40 I CB -0.371 37.665 38.000 0.060 0.000 1.057 40 I HN 0.280 nan 8.210 nan 0.000 0.413 41 Y N 2.011 122.194 120.300 -0.195 0.000 2.181 41 Y HA -0.279 4.270 4.550 -0.002 0.000 0.288 41 Y C 2.376 177.983 175.900 -0.489 0.000 1.146 41 Y CA 1.784 59.557 58.100 -0.544 0.000 1.164 41 Y CB -0.303 37.600 38.460 -0.927 0.000 0.982 41 Y HN 0.183 nan 8.280 nan 0.000 0.515 42 E N 0.139 120.103 120.200 -0.393 0.000 2.077 42 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 42 E C 2.040 178.441 176.600 -0.330 0.000 0.989 42 E CA 1.620 57.797 56.400 -0.373 0.000 0.800 42 E CB -0.155 29.457 29.700 -0.146 0.000 0.746 42 E HN 0.496 nan 8.360 nan 0.000 0.452 43 K N -0.035 120.231 120.400 -0.224 0.000 2.288 43 K HA 0.028 4.347 4.320 -0.003 0.000 0.201 43 K C 1.922 178.417 176.600 -0.175 0.000 1.048 43 K CA 0.715 56.905 56.287 -0.163 0.000 0.956 43 K CB 0.083 32.524 32.500 -0.098 0.000 0.746 43 K HN 0.127 nan 8.250 nan 0.000 0.461 44 M N 0.180 119.645 119.600 -0.225 0.000 2.514 44 M HA -0.052 4.427 4.480 -0.003 0.000 0.258 44 M C 1.444 177.603 176.300 -0.235 0.000 1.119 44 M CA 1.096 56.303 55.300 -0.155 0.000 1.111 44 M CB 0.277 32.878 32.600 0.001 0.000 1.390 44 M HN 0.132 nan 8.290 nan 0.000 0.475 45 T N -4.018 110.260 114.554 -0.460 0.000 3.054 45 T HA 0.190 4.538 4.350 -0.003 0.000 0.255 45 T C 0.464 174.988 174.700 -0.294 0.000 1.035 45 T CA -0.321 61.505 62.100 -0.456 0.000 0.941 45 T CB 0.238 68.578 68.868 -0.881 0.000 1.026 45 T HN 0.078 nan 8.240 nan 0.000 0.533 46 S N 0.270 115.830 115.700 -0.235 0.000 2.521 46 S HA 0.466 4.934 4.470 -0.003 0.000 0.295 46 S C -0.154 174.380 174.600 -0.110 0.000 1.098 46 S CA -0.831 57.276 58.200 -0.155 0.000 0.999 46 S CB 1.205 64.316 63.200 -0.149 0.000 1.034 46 S HN 0.361 nan 8.310 nan 0.000 0.483 47 N N 2.570 121.222 118.700 -0.080 0.000 2.230 47 N HA 0.185 4.924 4.740 -0.003 0.000 0.202 47 N C 1.576 177.056 175.510 -0.050 0.000 1.119 47 N CA 0.216 53.230 53.050 -0.060 0.000 0.851 47 N CB 0.261 38.720 38.487 -0.046 0.000 0.990 47 N HN 0.668 nan 8.380 nan 0.000 0.497 48 A N 0.705 123.493 122.820 -0.054 0.000 1.917 48 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 48 A C 1.803 179.364 177.584 -0.039 0.000 1.182 48 A CA 1.405 53.415 52.037 -0.044 0.000 0.633 48 A CB -0.117 18.855 19.000 -0.047 0.000 0.819 48 A HN 0.262 nan 8.150 nan 0.000 0.448 49 I N -2.824 117.720 120.570 -0.044 0.000 3.878 49 I HA 0.090 4.258 4.170 -0.003 0.000 0.273 49 I C -0.228 175.866 176.117 -0.037 0.000 1.165 49 I CA -0.167 61.111 61.300 -0.037 0.000 1.360 49 I CB 0.081 38.059 38.000 -0.037 0.000 1.539 49 I HN 0.011 nan 8.210 nan 0.000 0.447 50 E N 3.362 123.534 120.200 -0.046 0.000 2.052 50 E HA 0.139 4.487 4.350 -0.003 0.000 0.283 50 E C -0.003 176.570 176.600 -0.045 0.000 1.071 50 E CA 0.107 56.481 56.400 -0.044 0.000 0.851 50 E CB 1.065 30.734 29.700 -0.052 0.000 1.066 50 E HN 0.312 nan 8.360 nan 0.000 0.396 51 K N 1.133 121.512 120.400 -0.035 0.000 2.393 51 K HA 0.102 4.421 4.320 -0.003 0.000 0.193 51 K C 1.047 177.629 176.600 -0.031 0.000 1.026 51 K CA -0.064 56.203 56.287 -0.033 0.000 1.064 51 K CB 0.582 33.067 32.500 -0.026 0.000 0.833 51 K HN 0.342 nan 8.250 nan 0.000 0.521 52 G N 1.760 110.542 108.800 -0.030 0.000 2.380 52 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.242 52 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.242 52 G C -0.809 174.071 174.900 -0.034 0.000 1.298 52 G CA -0.185 44.899 45.100 -0.027 0.000 0.878 52 G HN 0.031 nan 8.290 nan 0.000 0.542 53 D N 2.292 122.674 120.400 -0.031 0.000 2.428 53 D HA 0.178 4.817 4.640 -0.003 0.000 0.221 53 D C 1.465 177.734 176.300 -0.051 0.000 1.123 53 D CA -0.573 53.402 54.000 -0.042 0.000 0.869 53 D CB 1.369 42.150 40.800 -0.032 0.000 1.032 53 D HN -0.005 nan 8.370 nan 0.000 0.506 54 V N 4.503 124.378 119.914 -0.066 0.000 2.343 54 V HA -0.224 3.895 4.120 -0.003 0.000 0.247 54 V C 2.473 178.491 176.094 -0.127 0.000 1.051 54 V CA 1.263 63.519 62.300 -0.073 0.000 1.036 54 V CB -0.384 31.402 31.823 -0.062 0.000 0.654 54 V HN 0.622 nan 8.190 nan 0.000 0.451 55 L N 0.136 121.218 121.223 -0.235 0.000 2.131 55 L HA -0.137 4.202 4.340 -0.003 0.000 0.210 55 L C 2.728 179.520 176.870 -0.129 0.000 1.092 55 L CA 1.436 56.009 54.840 -0.444 0.000 0.759 55 L CB -0.902 40.708 42.059 -0.747 0.000 0.903 55 L HN 0.368 nan 8.230 nan 0.000 0.435 56 A N -0.033 122.756 122.820 -0.053 0.000 1.933 56 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 56 A C 2.334 179.941 177.584 0.038 0.000 1.175 56 A CA 1.676 53.726 52.037 0.021 0.000 0.628 56 A CB -0.665 18.339 19.000 0.008 0.000 0.814 56 A HN 0.202 nan 8.150 nan 0.000 0.444 57 V N -0.285 119.639 119.914 0.016 0.000 2.323 57 V HA -0.176 3.943 4.120 -0.003 0.000 0.244 57 V C 3.025 179.151 176.094 0.054 0.000 1.041 57 V CA 1.781 64.097 62.300 0.027 0.000 1.025 57 V CB -1.247 30.584 31.823 0.013 0.000 0.656 57 V HN 0.586 nan 8.190 nan 0.000 0.451 58 A N -0.300 122.559 122.820 0.066 0.000 1.933 58 A HA -0.296 4.023 4.320 -0.003 0.000 0.218 58 A C 2.208 179.906 177.584 0.190 0.000 1.175 58 A CA 2.147 54.260 52.037 0.127 0.000 0.628 58 A CB -0.509 18.579 19.000 0.146 0.000 0.814 58 A HN 0.581 nan 8.150 nan 0.000 0.444 59 Q N -0.168 119.779 119.800 0.246 0.000 2.050 59 Q HA -0.128 4.211 4.340 -0.003 0.000 0.202 59 Q C 1.861 177.916 176.000 0.090 0.000 0.980 59 Q CA 2.308 58.233 55.803 0.204 0.000 0.840 59 Q CB -0.467 28.413 28.738 0.237 0.000 0.898 59 Q HN 0.317 nan 8.270 nan 0.000 0.424 60 V N 0.892 120.851 119.914 0.075 0.000 2.287 60 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 60 V C 2.336 178.451 176.094 0.035 0.000 1.053 60 V CA 1.876 64.203 62.300 0.044 0.000 1.027 60 V CB -1.284 30.561 31.823 0.036 0.000 0.646 60 V HN 0.577 nan 8.190 nan 0.000 0.447 61 A N 0.401 123.247 122.820 0.043 0.000 1.908 61 A HA -0.121 4.197 4.320 -0.003 0.000 0.218 61 A C 2.424 180.023 177.584 0.025 0.000 1.181 61 A CA 2.048 54.105 52.037 0.034 0.000 0.627 61 A CB -1.248 17.776 19.000 0.042 0.000 0.818 61 A HN 0.541 nan 8.150 nan 0.000 0.445 62 G N -0.656 108.162 108.800 0.029 0.000 2.418 62 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.217 62 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.217 62 G C 1.513 176.408 174.900 -0.008 0.000 1.158 62 G CA 1.234 46.337 45.100 0.004 0.000 0.771 62 G HN 0.322 nan 8.290 nan 0.000 0.545 63 V N 1.066 120.978 119.914 -0.003 0.000 2.343 63 V HA -0.195 3.923 4.120 -0.003 0.000 0.247 63 V C 2.904 178.996 176.094 -0.003 0.000 1.051 63 V CA 2.093 64.389 62.300 -0.007 0.000 1.036 63 V CB -0.402 31.420 31.823 -0.002 0.000 0.654 63 V HN 0.372 nan 8.190 nan 0.000 0.451 64 M N -0.242 119.360 119.600 0.003 0.000 2.229 64 M HA -0.109 4.370 4.480 -0.003 0.000 0.264 64 M C 2.309 178.609 176.300 0.000 0.000 1.063 64 M CA 1.867 57.169 55.300 0.003 0.000 1.114 64 M CB -0.520 32.085 32.600 0.007 0.000 1.387 64 M HN 0.396 nan 8.290 nan 0.000 0.420 65 A N 0.463 123.283 122.820 -0.001 0.000 1.930 65 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 65 A C 2.388 179.968 177.584 -0.007 0.000 1.175 65 A CA 1.685 53.720 52.037 -0.004 0.000 0.627 65 A CB -0.821 18.177 19.000 -0.005 0.000 0.815 65 A HN 0.476 nan 8.150 nan 0.000 0.443 66 A N 0.079 122.893 122.820 -0.010 0.000 1.908 66 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 66 A C 2.088 179.669 177.584 -0.005 0.000 1.181 66 A CA 1.892 53.923 52.037 -0.011 0.000 0.627 66 A CB -0.426 18.565 19.000 -0.015 0.000 0.818 66 A HN 0.549 nan 8.150 nan 0.000 0.445 67 K N -0.660 119.738 120.400 -0.004 0.000 2.288 67 K HA -0.014 4.304 4.320 -0.003 0.000 0.201 67 K C 1.232 177.832 176.600 -0.001 0.000 1.048 67 K CA 0.864 57.150 56.287 -0.002 0.000 0.956 67 K CB 0.026 32.525 32.500 -0.001 0.000 0.746 67 K HN 0.225 nan 8.250 nan 0.000 0.461 68 K N 0.391 120.789 120.400 -0.003 0.000 2.404 68 K HA 0.067 4.385 4.320 -0.003 0.000 0.194 68 K C 1.476 178.073 176.600 -0.005 0.000 1.023 68 K CA 0.403 56.687 56.287 -0.004 0.000 1.094 68 K CB 0.400 32.898 32.500 -0.004 0.000 0.841 68 K HN 0.063 nan 8.250 nan 0.000 0.523 69 T N 1.684 116.236 114.554 -0.004 0.000 2.653 69 T HA -0.221 4.127 4.350 -0.003 0.000 0.268 69 T C 1.929 176.626 174.700 -0.004 0.000 1.035 69 T CA 1.915 64.013 62.100 -0.003 0.000 1.154 69 T CB -0.127 68.741 68.868 0.001 0.000 0.862 69 T HN 0.350 nan 8.240 nan 0.000 0.441 70 A N 1.507 124.326 122.820 -0.003 0.000 2.067 70 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 70 A C 1.991 179.564 177.584 -0.019 0.000 1.158 70 A CA 1.388 53.419 52.037 -0.010 0.000 0.661 70 A CB -0.370 18.628 19.000 -0.004 0.000 0.801 70 A HN 0.389 nan 8.150 nan 0.000 0.452 71 D N -0.306 120.085 120.400 -0.014 0.000 2.234 71 D HA 0.007 4.646 4.640 -0.003 0.000 0.205 71 D C 1.754 178.044 176.300 -0.017 0.000 0.962 71 D CA 0.824 54.815 54.000 -0.015 0.000 0.855 71 D CB 0.037 40.830 40.800 -0.011 0.000 0.951 71 D HN 0.495 nan 8.370 nan 0.000 0.500 72 L N 0.054 121.268 121.223 -0.016 0.000 2.316 72 L HA 0.104 4.443 4.340 -0.003 0.000 0.207 72 L C 0.557 177.416 176.870 -0.019 0.000 1.070 72 L CA 0.251 55.081 54.840 -0.016 0.000 0.820 72 L CB 0.469 42.520 42.059 -0.014 0.000 0.992 72 L HN -0.128 nan 8.230 nan 0.000 0.466 73 I N 1.084 121.642 120.570 -0.019 0.000 2.291 73 I HA 0.186 4.355 4.170 -0.003 0.000 0.290 73 I C -1.391 174.707 176.117 -0.032 0.000 1.050 73 I CA -2.397 58.891 61.300 -0.021 0.000 1.245 73 I CB 0.347 38.341 38.000 -0.010 0.000 1.405 73 I HN -0.188 nan 8.210 nan 0.000 0.478 74 P HA -0.211 nan 4.420 nan 0.000 0.221 74 P C 1.401 178.649 177.300 -0.086 0.000 1.160 74 P CA 1.837 64.903 63.100 -0.056 0.000 0.933 74 P CB 0.153 31.821 31.700 -0.053 0.000 0.793 75 M N -2.589 116.960 119.600 -0.086 0.000 2.494 75 M HA 0.066 4.544 4.480 -0.003 0.000 0.232 75 M C 0.269 176.438 176.300 -0.217 0.000 1.137 75 M CA -0.533 54.664 55.300 -0.171 0.000 1.012 75 M CB -1.429 31.065 32.600 -0.177 0.000 1.567 75 M HN -0.086 nan 8.290 nan 0.000 0.486 76 C N 1.333 120.571 119.300 -0.104 0.000 2.644 76 C HA 0.160 4.619 4.460 -0.003 0.000 0.417 76 C C 0.913 175.830 174.990 -0.121 0.000 1.304 76 C CA -0.392 58.594 59.018 -0.054 0.000 2.035 76 C CB -0.537 27.211 27.740 0.012 0.000 2.673 76 C HN 0.437 nan 8.230 nan 0.000 0.602 77 H N 3.235 122.287 119.070 -0.031 0.000 2.629 77 H HA 0.300 4.854 4.556 -0.003 0.000 0.357 77 H C -1.915 173.401 175.328 -0.020 0.000 1.121 77 H CA -0.698 55.331 56.048 -0.031 0.000 1.406 77 H CB 0.145 29.890 29.762 -0.029 0.000 1.456 77 H HN 0.506 nan 8.280 nan 0.000 0.579 78 P HA 0.143 nan 4.420 nan 0.000 0.287 78 P C -0.872 176.458 177.300 0.051 0.000 1.294 78 P CA -0.054 63.075 63.100 0.047 0.000 0.776 78 P CB 0.833 32.547 31.700 0.024 0.000 0.889 79 L N 2.948 124.193 121.223 0.036 0.000 2.319 79 L HA 0.529 4.867 4.340 -0.003 0.000 0.267 79 L C 0.952 177.828 176.870 0.010 0.000 1.011 79 L CA -1.115 53.738 54.840 0.022 0.000 0.818 79 L CB 1.776 43.846 42.059 0.018 0.000 1.316 79 L HN 0.212 nan 8.230 nan 0.000 0.432 80 M N 2.897 122.499 119.600 0.004 0.000 2.923 80 M HA 0.309 4.788 4.480 -0.003 0.000 0.311 80 M C -0.684 175.615 176.300 -0.002 0.000 1.376 80 M CA -0.400 54.900 55.300 0.000 0.000 1.468 80 M CB -0.002 32.597 32.600 -0.002 0.000 1.151 80 M HN 0.353 nan 8.290 nan 0.000 0.517 81 L N 3.296 124.518 121.223 -0.001 0.000 2.559 81 L HA -0.047 4.291 4.340 -0.003 0.000 0.282 81 L C 1.277 178.143 176.870 -0.006 0.000 1.232 81 L CA 0.092 54.930 54.840 -0.004 0.000 0.885 81 L CB 0.251 42.308 42.059 -0.004 0.000 1.131 81 L HN 0.536 nan 8.230 nan 0.000 0.498 82 K N 2.075 122.471 120.400 -0.008 0.000 2.352 82 K HA 0.280 4.599 4.320 -0.003 0.000 0.194 82 K C 0.529 177.124 176.600 -0.009 0.000 1.038 82 K CA 0.229 56.511 56.287 -0.008 0.000 1.023 82 K CB 0.997 33.491 32.500 -0.009 0.000 0.840 82 K HN 0.803 nan 8.250 nan 0.000 0.519 83 G N 0.006 108.799 108.800 -0.010 0.000 2.655 83 G HA2 0.449 4.407 3.960 -0.003 0.000 0.296 83 G HA3 0.449 4.407 3.960 -0.003 0.000 0.296 83 G C -1.719 173.171 174.900 -0.016 0.000 1.485 83 G CA -0.483 44.609 45.100 -0.012 0.000 0.869 83 G HN -0.152 nan 8.290 nan 0.000 0.540 84 V N 1.316 121.219 119.914 -0.018 0.000 2.711 84 V HA 0.680 4.798 4.120 -0.003 0.000 0.304 84 V C -1.392 174.684 176.094 -0.031 0.000 1.097 84 V CA -0.614 61.671 62.300 -0.025 0.000 0.906 84 V CB 2.044 33.854 31.823 -0.022 0.000 1.015 84 V HN 0.935 nan 8.190 nan 0.000 0.427 85 D N 3.047 123.420 120.400 -0.045 0.000 2.661 85 D HA 0.729 5.367 4.640 -0.003 0.000 0.228 85 D C -1.317 174.924 176.300 -0.098 0.000 1.183 85 D CA -0.277 53.689 54.000 -0.056 0.000 0.844 85 D CB 2.251 43.024 40.800 -0.044 0.000 1.555 85 D HN 0.459 nan 8.370 nan 0.000 0.453 86 I N 1.099 121.587 120.570 -0.137 0.000 2.647 86 I HA 0.729 4.898 4.170 -0.003 0.000 0.295 86 I C -0.690 175.233 176.117 -0.322 0.000 1.078 86 I CA -1.004 60.138 61.300 -0.264 0.000 1.048 86 I CB 2.104 39.899 38.000 -0.342 0.000 1.239 86 I HN 0.472 nan 8.210 nan 0.000 0.421 87 A N 5.128 127.708 122.820 -0.400 0.000 2.386 87 A HA 0.894 5.212 4.320 -0.003 0.000 0.311 87 A C -1.467 175.848 177.584 -0.447 0.000 1.068 87 A CA -0.315 51.543 52.037 -0.299 0.000 0.743 87 A CB 1.034 19.955 19.000 -0.132 0.000 1.258 87 A HN 0.488 nan 8.150 nan 0.000 0.429 88 F N 0.406 120.320 119.950 -0.060 0.000 2.556 88 F HA 0.810 5.336 4.527 -0.003 0.000 0.327 88 F C 0.529 176.276 175.800 -0.088 0.000 1.059 88 F CA -0.143 57.790 58.000 -0.111 0.000 0.953 88 F CB 2.596 41.510 39.000 -0.143 0.000 1.227 88 F HN 0.827 nan 8.300 nan 0.000 0.478 89 A N 1.356 124.223 122.820 0.078 0.000 2.512 89 A HA 0.500 4.819 4.320 -0.003 0.000 0.294 89 A C -2.158 175.440 177.584 0.024 0.000 1.054 89 A CA -0.723 51.358 52.037 0.072 0.000 0.756 89 A CB 0.243 19.289 19.000 0.078 0.000 1.293 89 A HN 0.767 nan 8.150 nan 0.000 0.395 90 W N 1.687 123.081 121.300 0.155 0.000 2.316 90 W HA 0.569 5.228 4.660 -0.002 0.000 0.311 90 W C 0.681 177.275 176.519 0.125 0.000 1.217 90 W CA 0.497 57.944 57.345 0.170 0.000 1.199 90 W CB 1.062 30.671 29.460 0.249 0.000 1.202 90 W HN 0.741 nan 8.180 nan 0.000 0.528 91 E N 1.011 121.439 120.200 0.381 0.000 2.431 91 E HA 0.321 4.670 4.350 -0.003 0.000 0.268 91 E C -1.091 175.617 176.600 0.180 0.000 0.953 91 E CA -1.116 55.417 56.400 0.221 0.000 0.810 91 E CB 1.839 31.624 29.700 0.141 0.000 1.369 91 E HN 0.366 nan 8.360 nan 0.000 0.440 92 N N 1.101 119.846 118.700 0.075 0.000 2.762 92 N HA 0.119 4.857 4.740 -0.003 0.000 0.252 92 N C -1.583 173.920 175.510 -0.011 0.000 1.269 92 N CA -0.159 52.880 53.050 -0.018 0.000 0.799 92 N CB 0.807 39.240 38.487 -0.089 0.000 1.173 92 N HN 0.315 nan 8.380 nan 0.000 0.516 93 D N 2.052 122.460 120.400 0.013 0.000 2.662 93 D HA 0.234 4.872 4.640 -0.003 0.000 0.228 93 D C 0.967 177.261 176.300 -0.010 0.000 1.093 93 D CA 0.897 54.907 54.000 0.016 0.000 1.075 93 D CB -0.264 40.560 40.800 0.040 0.000 1.122 93 D HN 0.743 nan 8.370 nan 0.000 0.475 94 G N 2.326 111.108 108.800 -0.030 0.000 2.545 94 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.211 94 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.211 94 G C 0.634 175.482 174.900 -0.087 0.000 1.167 94 G CA 0.009 45.082 45.100 -0.045 0.000 1.151 94 G HN 0.420 nan 8.290 nan 0.000 0.581 95 E N 0.656 120.797 120.200 -0.098 0.000 2.472 95 E HA 0.613 4.962 4.350 -0.003 0.000 0.196 95 E C 1.139 177.589 176.600 -0.251 0.000 1.033 95 E CA 0.804 57.112 56.400 -0.154 0.000 0.886 95 E CB 0.464 30.103 29.700 -0.102 0.000 0.944 95 E HN 1.189 nan 8.360 nan 0.000 0.492 96 A N 1.503 124.214 122.820 -0.182 0.000 2.302 96 A HA 0.268 4.586 4.320 -0.003 0.000 0.285 96 A C -0.629 176.812 177.584 -0.238 0.000 1.105 96 A CA -0.602 51.328 52.037 -0.178 0.000 0.816 96 A CB 0.232 19.212 19.000 -0.033 0.000 1.067 96 A HN 0.308 nan 8.150 nan 0.000 0.489 97 H N 1.010 120.065 119.070 -0.025 0.000 2.646 97 H HA 0.285 4.840 4.556 -0.002 0.000 0.325 97 H C -0.345 175.156 175.328 0.288 0.000 1.075 97 H CA 0.310 56.371 56.048 0.022 0.000 1.421 97 H CB 1.097 30.711 29.762 -0.246 0.000 1.461 97 H HN 0.608 nan 8.280 nan 0.000 0.525 98 K N 3.818 124.490 120.400 0.453 0.000 2.535 98 K HA 0.197 4.516 4.320 -0.003 0.000 0.253 98 K C -1.085 175.632 176.600 0.195 0.000 0.953 98 K CA -0.894 55.571 56.287 0.295 0.000 0.863 98 K CB 0.861 33.459 32.500 0.163 0.000 1.111 98 K HN 0.248 nan 8.250 nan 0.000 0.431 99 L N 5.799 126.944 121.223 -0.130 0.000 2.283 99 L HA 0.284 4.622 4.340 -0.003 0.000 0.287 99 L C -1.134 175.616 176.870 -0.200 0.000 1.073 99 L CA -0.151 54.335 54.840 -0.590 0.000 0.822 99 L CB 1.085 42.563 42.059 -0.967 0.000 1.186 99 L HN 0.350 nan 8.230 nan 0.000 0.436 100 V N 7.152 126.993 119.914 -0.121 0.000 2.465 100 V HA 0.368 4.486 4.120 -0.003 0.000 0.279 100 V C 0.352 176.416 176.094 -0.051 0.000 1.045 100 V CA -0.267 62.006 62.300 -0.045 0.000 0.938 100 V CB 1.207 33.029 31.823 -0.002 0.000 0.986 100 V HN 0.598 nan 8.190 nan 0.000 0.467 101 I N 3.974 124.490 120.570 -0.089 0.000 2.406 101 I HA 0.453 4.621 4.170 -0.003 0.000 0.290 101 I C -0.111 175.873 176.117 -0.222 0.000 0.999 101 I CA -0.109 61.071 61.300 -0.199 0.000 1.124 101 I CB 2.058 39.971 38.000 -0.146 0.000 1.289 101 I HN 0.517 nan 8.210 nan 0.000 0.441 102 T N 5.331 119.723 114.554 -0.271 0.000 2.847 102 T HA 0.629 4.978 4.350 -0.003 0.000 0.291 102 T C -0.335 174.241 174.700 -0.206 0.000 0.998 102 T CA -0.543 61.439 62.100 -0.197 0.000 0.967 102 T CB 1.444 70.232 68.868 -0.133 0.000 0.954 102 T HN 0.631 nan 8.240 nan 0.000 0.441 103 A N 3.042 125.763 122.820 -0.164 0.000 2.304 103 A HA 0.752 5.071 4.320 -0.003 0.000 0.323 103 A C 0.140 177.672 177.584 -0.087 0.000 1.195 103 A CA -0.650 51.305 52.037 -0.136 0.000 0.826 103 A CB 0.642 19.568 19.000 -0.122 0.000 1.184 103 A HN 0.660 nan 8.150 nan 0.000 0.496 104 T N 2.129 116.639 114.554 -0.073 0.000 2.786 104 T HA 0.549 4.897 4.350 -0.003 0.000 0.283 104 T C -0.560 174.118 174.700 -0.037 0.000 0.992 104 T CA -0.290 61.783 62.100 -0.045 0.000 0.954 104 T CB 1.148 69.992 68.868 -0.041 0.000 0.934 104 T HN 0.450 nan 8.240 nan 0.000 0.440 105 V N 4.101 124.000 119.914 -0.025 0.000 2.604 105 V HA 0.588 4.707 4.120 -0.003 0.000 0.305 105 V C -0.279 175.806 176.094 -0.014 0.000 1.043 105 V CA -0.953 61.336 62.300 -0.020 0.000 0.888 105 V CB 2.066 33.879 31.823 -0.016 0.000 0.995 105 V HN 0.743 nan 8.190 nan 0.000 0.429 106 K N 1.624 122.015 120.400 -0.014 0.000 2.385 106 K HA 0.864 5.183 4.320 -0.003 0.000 0.248 106 K C -0.735 175.858 176.600 -0.012 0.000 0.955 106 K CA -0.646 55.633 56.287 -0.014 0.000 0.816 106 K CB 2.473 34.964 32.500 -0.016 0.000 1.250 106 K HN 0.746 nan 8.250 nan 0.000 0.434 107 T N 0.370 114.916 114.554 -0.012 0.000 2.693 107 T HA 0.393 4.742 4.350 -0.003 0.000 0.304 107 T C -2.087 172.604 174.700 -0.014 0.000 1.471 107 T CA -0.711 61.382 62.100 -0.012 0.000 0.993 107 T CB 1.338 70.200 68.868 -0.010 0.000 1.554 107 T HN 0.443 nan 8.240 nan 0.000 0.496 108 K N 0.692 121.083 120.400 -0.015 0.000 2.604 108 K HA 0.745 5.063 4.320 -0.003 0.000 0.247 108 K C -0.328 176.260 176.600 -0.020 0.000 0.956 108 K CA 0.242 56.519 56.287 -0.016 0.000 0.896 108 K CB 0.928 33.419 32.500 -0.014 0.000 1.131 108 K HN 1.013 nan 8.250 nan 0.000 0.440 109 G N 0.215 109.001 108.800 -0.024 0.000 2.427 109 G HA2 0.165 4.124 3.960 -0.003 0.000 0.306 109 G HA3 0.165 4.124 3.960 -0.003 0.000 0.306 109 G C -0.769 174.106 174.900 -0.041 0.000 1.280 109 G CA -0.715 44.366 45.100 -0.033 0.000 0.837 109 G HN 0.194 nan 8.290 nan 0.000 0.482 110 S N -0.446 115.216 115.700 -0.062 0.000 2.597 110 S HA 0.470 4.939 4.470 -0.003 0.000 0.224 110 S C 0.379 174.919 174.600 -0.100 0.000 0.955 110 S CA 0.712 58.869 58.200 -0.071 0.000 0.933 110 S CB 0.149 63.304 63.200 -0.075 0.000 0.788 110 S HN 0.835 nan 8.310 nan 0.000 0.488 111 T N 0.576 115.072 114.554 -0.097 0.000 2.982 111 T HA 0.559 4.907 4.350 -0.003 0.000 0.321 111 T C 0.102 174.780 174.700 -0.037 0.000 1.229 111 T CA -0.423 61.621 62.100 -0.092 0.000 1.044 111 T CB 1.330 70.079 68.868 -0.198 0.000 1.184 111 T HN 0.209 nan 8.240 nan 0.000 0.477 112 G N 0.644 109.439 108.800 -0.009 0.000 2.667 112 G HA2 0.442 4.401 3.960 -0.003 0.000 0.250 112 G HA3 0.442 4.401 3.960 -0.003 0.000 0.250 112 G C 0.745 175.653 174.900 0.013 0.000 1.212 112 G CA 0.101 45.205 45.100 0.006 0.000 0.874 112 G HN 1.297 nan 8.290 nan 0.000 0.561 113 V N -1.906 118.016 119.914 0.013 0.000 2.940 113 V HA 0.320 4.438 4.120 -0.003 0.000 0.366 113 V C 1.032 177.134 176.094 0.012 0.000 1.353 113 V CA -0.168 62.140 62.300 0.013 0.000 1.232 113 V CB -0.037 31.789 31.823 0.005 0.000 1.278 113 V HN 0.578 nan 8.190 nan 0.000 0.546 114 E N 0.659 120.868 120.200 0.015 0.000 2.077 114 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 114 E C 1.972 178.574 176.600 0.003 0.000 0.989 114 E CA 1.725 58.131 56.400 0.009 0.000 0.800 114 E CB -0.271 29.427 29.700 -0.003 0.000 0.746 114 E HN 0.434 nan 8.360 nan 0.000 0.452 115 M N 0.419 120.024 119.600 0.008 0.000 2.175 115 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 115 M C 1.828 178.127 176.300 -0.001 0.000 1.063 115 M CA 1.410 56.712 55.300 0.004 0.000 1.119 115 M CB -0.758 31.853 32.600 0.017 0.000 1.377 115 M HN 0.007 nan 8.290 nan 0.000 0.415 116 E N 0.656 120.858 120.200 0.002 0.000 2.077 116 E HA -0.058 4.291 4.350 -0.003 0.000 0.193 116 E C 2.159 178.750 176.600 -0.016 0.000 0.989 116 E CA 1.655 58.052 56.400 -0.005 0.000 0.800 116 E CB -0.416 29.283 29.700 -0.001 0.000 0.746 116 E HN 0.501 nan 8.360 nan 0.000 0.452 117 A N 0.367 123.177 122.820 -0.017 0.000 1.898 117 A HA -0.113 4.206 4.320 -0.003 0.000 0.216 117 A C 2.189 179.748 177.584 -0.043 0.000 1.181 117 A CA 1.052 53.071 52.037 -0.030 0.000 0.620 117 A CB -0.648 18.339 19.000 -0.021 0.000 0.819 117 A HN 0.195 nan 8.150 nan 0.000 0.442 118 L N -0.733 120.469 121.223 -0.034 0.000 2.083 118 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 118 L C 2.737 179.582 176.870 -0.040 0.000 1.083 118 L CA 1.711 56.526 54.840 -0.042 0.000 0.752 118 L CB -0.705 41.338 42.059 -0.027 0.000 0.899 118 L HN 0.335 nan 8.230 nan 0.000 0.433 119 T N -0.356 114.181 114.554 -0.029 0.000 2.812 119 T HA -0.087 4.262 4.350 -0.003 0.000 0.264 119 T C 2.028 176.711 174.700 -0.028 0.000 1.042 119 T CA 1.118 63.203 62.100 -0.025 0.000 1.140 119 T CB -0.157 68.701 68.868 -0.017 0.000 0.870 119 T HN 0.419 nan 8.240 nan 0.000 0.445 120 A N 1.635 124.435 122.820 -0.033 0.000 1.877 120 A HA 0.104 4.422 4.320 -0.003 0.000 0.216 120 A C 2.643 180.197 177.584 -0.050 0.000 1.186 120 A CA 1.922 53.936 52.037 -0.038 0.000 0.620 120 A CB -1.171 17.802 19.000 -0.046 0.000 0.822 120 A HN 0.499 nan 8.150 nan 0.000 0.443 121 A N -0.618 122.160 122.820 -0.069 0.000 1.902 121 A HA -0.069 4.250 4.320 -0.003 0.000 0.217 121 A C 2.456 180.007 177.584 -0.055 0.000 1.181 121 A CA 2.114 54.099 52.037 -0.087 0.000 0.623 121 A CB -0.915 18.014 19.000 -0.119 0.000 0.818 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 S N -0.436 115.237 115.700 -0.045 0.000 2.356 122 S HA -0.135 4.333 4.470 -0.003 0.000 0.223 122 S C 1.854 176.446 174.600 -0.013 0.000 1.032 122 S CA 1.549 59.731 58.200 -0.030 0.000 1.005 122 S CB -0.463 62.720 63.200 -0.029 0.000 0.867 122 S HN 0.338 nan 8.310 nan 0.000 0.449 123 V N 0.661 120.569 119.914 -0.010 0.000 2.548 123 V HA -0.156 3.963 4.120 -0.003 0.000 0.249 123 V C 2.482 178.591 176.094 0.026 0.000 1.055 123 V CA 1.332 63.635 62.300 0.004 0.000 1.065 123 V CB -0.754 31.070 31.823 0.002 0.000 0.681 123 V HN 0.726 nan 8.190 nan 0.000 0.462 124 C N 0.642 119.956 119.300 0.024 0.000 2.432 124 C HA -0.132 4.327 4.460 -0.003 0.000 0.277 124 C C 3.092 178.138 174.990 0.093 0.000 1.249 124 C CA 1.066 60.123 59.018 0.065 0.000 1.725 124 C CB -1.139 26.622 27.740 0.035 0.000 2.028 124 C HN 0.571 nan 8.230 nan 0.000 0.477 125 A N 0.296 123.154 122.820 0.063 0.000 1.877 125 A HA -0.058 4.261 4.320 -0.003 0.000 0.216 125 A C 2.191 179.835 177.584 0.099 0.000 1.186 125 A CA 1.833 53.916 52.037 0.078 0.000 0.620 125 A CB -0.793 18.233 19.000 0.043 0.000 0.822 125 A HN 0.674 nan 8.150 nan 0.000 0.443 126 L N -0.613 120.647 121.223 0.063 0.000 2.127 126 L HA -0.173 4.165 4.340 -0.003 0.000 0.211 126 L C 2.685 179.624 176.870 0.114 0.000 1.089 126 L CA 1.703 56.579 54.840 0.060 0.000 0.757 126 L CB -0.685 41.375 42.059 0.002 0.000 0.899 126 L HN 0.358 nan 8.230 nan 0.000 0.434 127 T N -1.063 113.548 114.554 0.094 0.000 2.857 127 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 127 T C 2.006 176.765 174.700 0.098 0.000 1.048 127 T CA 0.953 63.106 62.100 0.090 0.000 1.139 127 T CB -0.037 68.874 68.868 0.070 0.000 0.874 127 T HN 0.049 nan 8.240 nan 0.000 0.455 128 V N 0.669 120.644 119.914 0.103 0.000 2.343 128 V HA -0.178 3.941 4.120 -0.003 0.000 0.247 128 V C 2.029 178.183 176.094 0.100 0.000 1.051 128 V CA 1.590 63.933 62.300 0.073 0.000 1.036 128 V CB -0.697 31.162 31.823 0.060 0.000 0.654 128 V HN 0.487 nan 8.190 nan 0.000 0.451 129 Y N 1.496 121.814 120.300 0.030 0.000 2.128 129 Y HA -0.288 4.261 4.550 -0.002 0.000 0.284 129 Y C 2.358 178.275 175.900 0.027 0.000 1.154 129 Y CA 2.187 60.307 58.100 0.034 0.000 1.149 129 Y CB -0.501 37.978 38.460 0.031 0.000 0.976 129 Y HN 0.444 nan 8.280 nan 0.000 0.505 130 D N -0.766 119.810 120.400 0.294 0.000 2.117 130 D HA -0.199 4.440 4.640 -0.003 0.000 0.197 130 D C 1.914 178.256 176.300 0.071 0.000 0.987 130 D CA 1.706 55.821 54.000 0.191 0.000 0.829 130 D CB -0.084 40.797 40.800 0.135 0.000 0.961 130 D HN 0.243 nan 8.370 nan 0.000 0.460 131 M N -0.332 119.295 119.600 0.045 0.000 2.394 131 M HA -0.007 4.471 4.480 -0.003 0.000 0.264 131 M C 1.638 177.926 176.300 -0.020 0.000 1.073 131 M CA 0.548 55.854 55.300 0.010 0.000 1.111 131 M CB -0.570 32.035 32.600 0.007 0.000 1.401 131 M HN 0.285 nan 8.290 nan 0.000 0.448 132 C N -0.340 118.928 119.300 -0.052 0.000 3.228 132 C HA 0.083 4.542 4.460 -0.003 0.000 0.290 132 C C 2.285 177.185 174.990 -0.151 0.000 1.301 132 C CA -0.429 58.538 59.018 -0.084 0.000 1.703 132 C CB -0.637 27.062 27.740 -0.067 0.000 2.141 132 C HN 0.580 nan 8.230 nan 0.000 0.656 133 K N 2.370 122.643 120.400 -0.212 0.000 2.281 133 K HA -0.061 4.257 4.320 -0.003 0.000 0.203 133 K C 1.851 178.385 176.600 -0.109 0.000 1.046 133 K CA 1.710 57.843 56.287 -0.258 0.000 0.938 133 K CB -0.293 32.085 32.500 -0.203 0.000 0.737 133 K HN 0.345 nan 8.250 nan 0.000 0.458 134 A N 1.769 124.552 122.820 -0.063 0.000 2.019 134 A HA -0.037 4.281 4.320 -0.003 0.000 0.219 134 A C 2.111 179.673 177.584 -0.037 0.000 1.164 134 A CA 1.086 53.103 52.037 -0.033 0.000 0.644 134 A CB -0.449 18.537 19.000 -0.022 0.000 0.805 134 A HN 0.323 nan 8.150 nan 0.000 0.449 135 L N -1.821 119.371 121.223 -0.052 0.000 2.202 135 L HA 0.173 4.511 4.340 -0.003 0.000 0.205 135 L C 0.341 177.186 176.870 -0.042 0.000 1.083 135 L CA 0.688 55.503 54.840 -0.041 0.000 0.790 135 L CB -0.064 41.971 42.059 -0.039 0.000 0.942 135 L HN 0.387 nan 8.230 nan 0.000 0.452 136 D N -2.082 118.275 120.400 -0.072 0.000 2.878 136 D HA 0.184 4.823 4.640 -0.003 0.000 0.211 136 D C -0.174 176.055 176.300 -0.118 0.000 1.271 136 D CA -0.353 53.610 54.000 -0.063 0.000 0.845 136 D CB 1.314 42.092 40.800 -0.037 0.000 1.679 136 D HN -0.306 nan 8.370 nan 0.000 0.536 137 K N 1.122 121.492 120.400 -0.051 0.000 2.404 137 K HA 0.315 4.634 4.320 -0.003 0.000 0.194 137 K C 1.648 178.296 176.600 0.081 0.000 1.023 137 K CA 0.408 56.693 56.287 -0.004 0.000 1.094 137 K CB 0.581 33.129 32.500 0.079 0.000 0.841 137 K HN 0.410 nan 8.250 nan 0.000 0.523 138 G N 0.188 109.015 108.800 0.045 0.000 2.920 138 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.208 138 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.208 138 G C 0.282 175.247 174.900 0.108 0.000 1.159 138 G CA -0.252 44.898 45.100 0.083 0.000 0.784 138 G HN 0.162 nan 8.290 nan 0.000 0.535 139 M N 0.767 120.421 119.600 0.091 0.000 2.252 139 M HA 0.145 4.623 4.480 -0.003 0.000 0.329 139 M C -0.446 175.997 176.300 0.239 0.000 1.101 139 M CA 0.514 55.894 55.300 0.133 0.000 1.117 139 M CB 1.290 33.912 32.600 0.037 0.000 1.563 139 M HN -0.204 nan 8.290 nan 0.000 0.445 140 V N 4.905 124.927 119.914 0.179 0.000 2.448 140 V HA 0.472 4.591 4.120 -0.003 0.000 0.295 140 V C -0.150 176.025 176.094 0.135 0.000 1.025 140 V CA -0.649 61.740 62.300 0.148 0.000 0.859 140 V CB 1.760 33.646 31.823 0.105 0.000 0.988 140 V HN 0.652 nan 8.190 nan 0.000 0.431 141 I N 4.233 124.868 120.570 0.109 0.000 2.385 141 I HA 0.756 4.924 4.170 -0.003 0.000 0.294 141 I C 0.879 177.030 176.117 0.057 0.000 0.988 141 I CA 0.306 61.654 61.300 0.080 0.000 1.265 141 I CB 1.401 39.431 38.000 0.050 0.000 1.388 141 I HN 0.912 nan 8.210 nan 0.000 0.480 142 G N 6.882 115.713 108.800 0.051 0.000 2.660 142 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.247 142 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.247 142 G C -2.817 172.138 174.900 0.092 0.000 1.328 142 G CA -1.101 44.033 45.100 0.057 0.000 0.884 142 G HN 0.519 nan 8.290 nan 0.000 0.531 143 P HA 0.362 nan 4.420 nan 0.000 0.268 143 P C -0.226 177.167 177.300 0.155 0.000 1.208 143 P CA 0.384 63.588 63.100 0.174 0.000 0.777 143 P CB 0.603 32.442 31.700 0.232 0.000 0.875 144 T N 2.707 117.321 114.554 0.100 0.000 2.807 144 T HA 0.604 4.952 4.350 -0.003 0.000 0.279 144 T C -0.553 174.159 174.700 0.020 0.000 0.993 144 T CA -0.135 61.917 62.100 -0.080 0.000 0.970 144 T CB 0.406 69.241 68.868 -0.054 0.000 0.950 144 T HN 0.456 nan 8.240 nan 0.000 0.441 145 Y N 0.755 121.067 120.300 0.021 0.000 2.689 145 Y HA 0.741 5.290 4.550 -0.001 0.000 0.333 145 Y C -1.588 174.341 175.900 0.049 0.000 1.208 145 Y CA -1.873 56.248 58.100 0.034 0.000 1.055 145 Y CB 0.533 39.020 38.460 0.045 0.000 1.304 145 Y HN 0.455 nan 8.280 nan 0.000 0.455 146 L N 1.580 122.964 121.223 0.268 0.000 2.331 146 L HA 0.490 4.829 4.340 -0.003 0.000 0.278 146 L C 0.071 177.169 176.870 0.380 0.000 1.106 146 L CA -0.040 54.940 54.840 0.232 0.000 0.824 146 L CB 1.448 43.619 42.059 0.187 0.000 1.142 146 L HN 0.828 nan 8.230 nan 0.000 0.443 147 V N 3.443 123.513 119.914 0.259 0.000 2.575 147 V HA 0.160 4.279 4.120 -0.003 0.000 0.242 147 V C 0.382 176.575 176.094 0.165 0.000 1.045 147 V CA 1.214 63.649 62.300 0.224 0.000 1.065 147 V CB -0.501 31.405 31.823 0.138 0.000 0.717 147 V HN 0.960 nan 8.190 nan 0.000 0.467 148 E N 0.341 120.670 120.200 0.215 0.000 2.403 148 E HA 0.501 4.849 4.350 -0.003 0.000 0.280 148 E C -1.401 175.362 176.600 0.271 0.000 1.101 148 E CA -1.098 55.449 56.400 0.246 0.000 0.856 148 E CB 1.682 31.491 29.700 0.182 0.000 1.303 148 E HN 0.288 nan 8.360 nan 0.000 0.441 149 K N -0.004 120.591 120.400 0.325 0.000 2.542 149 K HA 0.611 4.930 4.320 -0.003 0.000 0.259 149 K C -1.432 175.269 176.600 0.169 0.000 0.932 149 K CA -0.668 55.739 56.287 0.200 0.000 0.820 149 K CB 2.157 34.763 32.500 0.176 0.000 1.345 149 K HN 0.698 nan 8.250 nan 0.000 0.432 150 T N -1.351 113.219 114.554 0.026 0.000 2.907 150 T HA 0.835 5.184 4.350 -0.003 0.000 0.292 150 T C 0.347 175.036 174.700 -0.017 0.000 1.043 150 T CA -0.232 61.830 62.100 -0.064 0.000 1.003 150 T CB 1.436 70.176 68.868 -0.214 0.000 1.084 150 T HN 1.494 nan 8.240 nan 0.000 0.483 151 G N -0.520 108.273 108.800 -0.012 0.000 2.712 151 G HA2 0.472 4.430 3.960 -0.003 0.000 0.686 151 G HA3 0.472 4.430 3.960 -0.003 0.000 0.686 151 G C 0.249 175.160 174.900 0.018 0.000 1.321 151 G CA 0.010 45.109 45.100 -0.001 0.000 0.813 151 G HN 2.752 nan 8.290 nan 0.000 0.599 152 G N -0.120 108.688 108.800 0.013 0.000 2.710 152 G HA2 0.221 4.179 3.960 -0.003 0.000 0.668 152 G HA3 0.221 4.179 3.960 -0.003 0.000 0.668 152 G C 0.890 175.805 174.900 0.025 0.000 1.320 152 G CA 0.740 45.849 45.100 0.016 0.000 0.860 152 G HN 1.744 nan 8.290 nan 0.000 0.538 153 K N -0.074 120.340 120.400 0.023 0.000 1.973 153 K HA -0.095 4.223 4.320 -0.003 0.000 0.212 153 K C 2.745 179.366 176.600 0.035 0.000 1.047 153 K CA 2.467 58.770 56.287 0.025 0.000 0.937 153 K CB -0.563 31.949 32.500 0.021 0.000 0.721 153 K HN 1.139 nan 8.250 nan 0.000 0.440 154 S N 0.361 116.085 115.700 0.039 0.000 2.693 154 S HA 0.062 4.530 4.470 -0.003 0.000 0.243 154 S C 1.048 175.696 174.600 0.081 0.000 0.973 154 S CA 0.381 58.612 58.200 0.051 0.000 0.969 154 S CB -1.185 62.040 63.200 0.042 0.000 0.771 154 S HN 0.736 nan 8.310 nan 0.000 0.542 155 G N 1.487 110.334 108.800 0.077 0.000 2.598 155 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.269 155 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.269 155 G C -0.258 174.746 174.900 0.173 0.000 1.289 155 G CA 0.205 45.367 45.100 0.103 0.000 0.926 155 G HN 0.847 nan 8.290 nan 0.000 0.567 156 H N -0.281 118.824 119.070 0.058 0.000 2.767 156 H HA 0.461 5.016 4.556 -0.002 0.000 0.316 156 H C -0.426 174.965 175.328 0.105 0.000 1.059 156 H CA -0.437 55.652 56.048 0.067 0.000 1.461 156 H CB 0.388 30.167 29.762 0.029 0.000 1.475 156 H HN 0.600 nan 8.280 nan 0.000 0.531 157 Y N 5.329 125.767 120.300 0.230 0.000 2.409 157 Y HA 0.408 4.956 4.550 -0.004 0.000 0.339 157 Y C -0.973 174.910 175.900 -0.029 0.000 1.033 157 Y CA -1.159 56.962 58.100 0.036 0.000 1.094 157 Y CB 1.046 39.545 38.460 0.065 0.000 1.210 157 Y HN 0.698 nan 8.280 nan 0.000 0.456 158 R N 5.378 125.231 120.500 -1.078 0.000 2.585 158 R HA 0.263 4.602 4.340 -0.003 0.000 0.288 158 R C -1.347 174.476 176.300 -0.795 0.000 1.194 158 R CA -0.781 54.858 56.100 -0.768 0.000 1.006 158 R CB 0.894 30.889 30.300 -0.509 0.000 1.229 158 R HN 0.922 nan 8.270 nan 0.000 0.412 159 R N 4.055 124.179 120.500 -0.628 0.000 2.502 159 R HA -0.001 4.337 4.340 -0.003 0.000 0.292 159 R C -0.140 176.039 176.300 -0.201 0.000 0.998 159 R CA 0.030 55.950 56.100 -0.300 0.000 1.056 159 R CB 0.614 30.883 30.300 -0.052 0.000 0.939 159 R HN 0.405 nan 8.270 nan 0.000 0.411 160 K N 3.366 123.670 120.400 -0.160 0.000 2.326 160 K HA 0.125 4.444 4.320 -0.003 0.000 0.275 160 K C -0.585 175.961 176.600 -0.091 0.000 1.018 160 K CA -0.235 55.982 56.287 -0.117 0.000 0.962 160 K CB 1.270 33.715 32.500 -0.092 0.000 0.953 160 K HN 0.751 nan 8.250 nan 0.000 0.475 161 T N 0.000 114.510 114.554 -0.073 0.000 3.816 161 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 161 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 161 T CB 0.000 68.843 68.868 -0.043 0.000 0.612 161 T HN 0.000 nan 8.240 nan 0.000 0.658