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 1p5e_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.639 174.600 0.065 0.000 1.055 0 S CA 0.000 58.229 58.200 0.048 0.000 1.107 0 S CB 0.000 63.232 63.200 0.053 0.000 0.593 1 M N 2.454 122.061 119.600 0.012 0.000 2.495 1 M HA 0.298 4.778 4.480 0.000 0.000 0.237 1 M C 1.590 177.905 176.300 0.025 0.000 1.131 1 M CA 0.589 55.893 55.300 0.007 0.000 1.032 1 M CB -1.014 31.449 32.600 -0.228 0.000 1.513 1 M HN 0.510 nan 8.290 nan 0.000 0.488 2 E N 1.506 121.700 120.200 -0.010 0.000 2.169 2 E HA -0.248 4.102 4.350 0.000 0.000 0.202 2 E C 0.953 177.504 176.600 -0.082 0.000 1.016 2 E CA 1.322 57.698 56.400 -0.040 0.000 0.817 2 E CB 0.144 29.821 29.700 -0.038 0.000 0.736 2 E HN 0.453 nan 8.360 nan 0.000 0.462 3 N N -0.608 118.005 118.700 -0.145 0.000 2.461 3 N HA 0.012 4.752 4.740 0.000 0.000 0.188 3 N C -0.736 174.473 175.510 -0.501 0.000 1.134 3 N CA 0.424 53.275 53.050 -0.331 0.000 0.878 3 N CB 0.162 38.385 38.487 -0.440 0.000 0.972 3 N HN 0.021 nan 8.380 nan 0.000 0.456 4 F N 0.570 120.458 119.950 -0.103 0.000 2.458 4 F HA 0.321 4.848 4.527 0.000 0.000 0.336 4 F C 0.498 176.228 175.800 -0.116 0.000 1.114 4 F CA -1.080 56.853 58.000 -0.112 0.000 0.987 4 F CB 1.580 40.494 39.000 -0.144 0.000 1.130 4 F HN -0.266 nan 8.300 nan 0.000 0.458 5 Q N 4.078 123.928 119.800 0.084 0.000 2.372 5 Q HA 0.300 4.640 4.340 0.000 0.000 0.259 5 Q C -0.892 175.117 176.000 0.015 0.000 0.993 5 Q CA -0.525 55.287 55.803 0.016 0.000 0.854 5 Q CB 0.855 29.587 28.738 -0.010 0.000 1.231 5 Q HN 0.470 nan 8.270 nan 0.000 0.462 6 K N 2.493 122.873 120.400 -0.034 0.000 2.401 6 K HA 0.099 4.420 4.320 0.000 0.000 0.278 6 K C 0.087 176.688 176.600 0.001 0.000 1.018 6 K CA -0.116 56.145 56.287 -0.043 0.000 0.981 6 K CB 1.016 33.412 32.500 -0.172 0.000 0.933 6 K HN 0.500 nan 8.250 nan 0.000 0.477 7 V N 1.913 121.846 119.914 0.032 0.000 2.806 7 V HA -0.017 4.103 4.120 0.000 0.000 0.239 7 V C 0.157 176.286 176.094 0.058 0.000 1.113 7 V CA 0.852 63.165 62.300 0.021 0.000 1.137 7 V CB -0.021 31.788 31.823 -0.024 0.000 0.865 7 V HN 0.964 nan 8.190 nan 0.000 0.482 8 E N -0.218 120.047 120.200 0.108 0.000 2.416 8 E HA 0.337 4.687 4.350 0.000 0.000 0.280 8 E C -1.079 175.630 176.600 0.182 0.000 1.055 8 E CA -0.923 55.555 56.400 0.129 0.000 0.825 8 E CB 1.750 31.495 29.700 0.075 0.000 1.312 8 E HN 0.114 nan 8.360 nan 0.000 0.452 9 K N 2.031 122.500 120.400 0.116 0.000 2.322 9 K HA 0.261 4.581 4.320 0.000 0.000 0.283 9 K C 0.537 177.131 176.600 -0.010 0.000 1.042 9 K CA -0.264 56.000 56.287 -0.039 0.000 0.958 9 K CB 0.429 32.857 32.500 -0.120 0.000 0.984 9 K HN 0.691 nan 8.250 nan 0.000 0.473 10 I N 0.253 120.812 120.570 -0.017 0.000 4.154 10 I HA 0.440 4.610 4.170 0.000 0.000 0.334 10 I C 0.466 176.577 176.117 -0.011 0.000 1.371 10 I CA -0.540 60.778 61.300 0.031 0.000 1.110 10 I CB 0.809 38.882 38.000 0.122 0.000 1.085 10 I HN 0.699 nan 8.210 nan 0.000 0.398 11 G N 1.579 110.339 108.800 -0.067 0.000 2.315 11 G HA2 0.423 4.383 3.960 0.000 0.000 0.294 11 G HA3 0.423 4.383 3.960 0.000 0.000 0.294 11 G C -0.929 173.892 174.900 -0.132 0.000 1.300 11 G CA 0.167 45.221 45.100 -0.077 0.000 0.843 11 G HN 0.460 nan 8.290 nan 0.000 0.527 12 E N -2.993 117.118 120.200 -0.148 0.000 3.807 12 E HA 0.570 4.920 4.350 0.000 0.000 0.198 12 E C 1.119 177.509 176.600 -0.350 0.000 1.253 12 E CA 0.721 56.965 56.400 -0.260 0.000 1.158 12 E CB 0.091 29.632 29.700 -0.264 0.000 2.770 12 E HN 2.423 nan 8.360 nan 0.000 0.897 13 G N 0.508 109.120 108.800 -0.314 0.000 3.110 13 G HA2 -0.196 3.764 3.960 0.000 0.000 0.238 13 G HA3 -0.196 3.764 3.960 0.000 0.000 0.238 13 G C 0.299 175.003 174.900 -0.326 0.000 1.647 13 G CA 0.421 45.357 45.100 -0.273 0.000 1.146 13 G HN 0.851 nan 8.290 nan 0.000 0.545 14 T N -0.805 113.503 114.554 -0.411 0.000 2.892 14 T HA 0.565 4.915 4.350 0.000 0.000 0.280 14 T C 1.255 175.578 174.700 -0.627 0.000 1.004 14 T CA 1.300 63.216 62.100 -0.307 0.000 0.950 14 T CB 0.656 69.492 68.868 -0.055 0.000 1.309 14 T HN 2.276 nan 8.240 nan 0.000 0.592 15 Y N -1.810 118.475 120.300 -0.026 0.000 3.074 15 Y HA -0.196 4.354 4.550 0.000 0.000 0.485 15 Y C 0.351 176.228 175.900 -0.037 0.000 1.081 15 Y CA 1.829 59.912 58.100 -0.028 0.000 2.830 15 Y CB -2.086 36.360 38.460 -0.022 0.000 0.812 15 Y HN 1.613 nan 8.280 nan 0.000 0.542 16 G N -1.263 107.395 108.800 -0.238 0.000 2.369 16 G HA2 0.443 4.403 3.960 0.000 0.000 0.293 16 G HA3 0.443 4.403 3.960 0.000 0.000 0.293 16 G C -1.308 173.478 174.900 -0.191 0.000 1.301 16 G CA -0.549 44.505 45.100 -0.077 0.000 0.913 16 G HN 0.777 nan 8.290 nan 0.000 0.540 17 V N -0.452 119.411 119.914 -0.084 0.000 2.743 17 V HA 0.602 4.722 4.120 0.000 0.000 0.301 17 V C 0.494 176.508 176.094 -0.134 0.000 1.057 17 V CA -0.601 61.561 62.300 -0.230 0.000 1.006 17 V CB 1.637 33.180 31.823 -0.467 0.000 1.024 17 V HN 0.783 nan 8.190 nan 0.000 0.473 18 V N 3.865 123.672 119.914 -0.178 0.000 2.347 18 V HA 0.410 4.530 4.120 0.000 0.000 0.280 18 V C -0.896 175.108 176.094 -0.149 0.000 1.021 18 V CA -0.624 61.657 62.300 -0.031 0.000 0.847 18 V CB 0.754 32.615 31.823 0.063 0.000 0.990 18 V HN 0.687 nan 8.190 nan 0.000 0.444 19 Y N 2.832 123.207 120.300 0.125 0.000 2.387 19 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 19 Y C 0.467 176.419 175.900 0.086 0.000 1.067 19 Y CA -0.679 57.477 58.100 0.093 0.000 1.114 19 Y CB 1.496 40.005 38.460 0.083 0.000 1.208 19 Y HN 0.484 nan 8.280 nan 0.000 0.458 20 K N 2.281 122.812 120.400 0.218 0.000 2.276 20 K HA 0.749 5.069 4.320 0.000 0.000 0.283 20 K C -1.050 175.579 176.600 0.048 0.000 1.044 20 K CA -0.165 56.172 56.287 0.083 0.000 0.944 20 K CB 0.427 32.905 32.500 -0.037 0.000 1.012 20 K HN 0.835 nan 8.250 nan 0.000 0.472 21 A N 3.799 126.617 122.820 -0.003 0.000 2.594 21 A HA 0.603 4.923 4.320 0.000 0.000 0.291 21 A C -1.562 176.054 177.584 0.052 0.000 1.105 21 A CA -1.118 50.939 52.037 0.032 0.000 0.694 21 A CB 1.274 20.303 19.000 0.049 0.000 1.291 21 A HN 0.926 nan 8.150 nan 0.000 0.410 22 R N 1.052 121.613 120.500 0.101 0.000 2.686 22 R HA 0.566 4.906 4.340 0.000 0.000 0.286 22 R C -0.918 175.444 176.300 0.103 0.000 0.969 22 R CA -0.776 55.375 56.100 0.086 0.000 0.898 22 R CB 1.341 31.638 30.300 -0.004 0.000 1.183 22 R HN 0.539 nan 8.270 nan 0.000 0.456 23 N N 2.482 121.195 118.700 0.022 0.000 2.405 23 N HA 0.015 4.755 4.740 0.000 0.000 0.260 23 N C -0.020 175.371 175.510 -0.197 0.000 1.152 23 N CA 0.116 53.008 53.050 -0.263 0.000 0.948 23 N CB 1.045 39.396 38.487 -0.227 0.000 1.111 23 N HN 0.684 nan 8.380 nan 0.000 0.485 24 K N 2.885 123.145 120.400 -0.233 0.000 2.103 24 K HA -0.116 4.205 4.320 0.000 0.000 0.207 24 K C 1.543 178.066 176.600 -0.128 0.000 1.048 24 K CA 1.255 57.453 56.287 -0.148 0.000 0.930 24 K CB 0.218 32.633 32.500 -0.143 0.000 0.716 24 K HN 0.528 nan 8.250 nan 0.000 0.444 25 L N -0.087 121.039 121.223 -0.161 0.000 2.127 25 L HA -0.080 4.260 4.340 0.000 0.000 0.203 25 L C 2.561 179.377 176.870 -0.090 0.000 1.080 25 L CA 1.314 56.082 54.840 -0.119 0.000 0.768 25 L CB -0.332 41.649 42.059 -0.130 0.000 0.924 25 L HN 0.316 nan 8.230 nan 0.000 0.444 26 T N -4.599 109.897 114.554 -0.097 0.000 3.037 26 T HA 0.215 4.565 4.350 0.000 0.000 0.252 26 T C 1.519 176.196 174.700 -0.039 0.000 1.073 26 T CA 0.580 62.645 62.100 -0.058 0.000 1.091 26 T CB 0.710 69.548 68.868 -0.049 0.000 0.935 26 T HN 0.406 nan 8.240 nan 0.000 0.488 27 G N 1.359 110.131 108.800 -0.047 0.000 2.179 27 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 27 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 27 G C -0.133 174.765 174.900 -0.005 0.000 0.977 27 G CA 0.276 45.361 45.100 -0.026 0.000 0.641 27 G HN 0.857 nan 8.290 nan 0.000 0.533 28 E N 0.459 120.664 120.200 0.008 0.000 2.414 28 E HA 0.367 4.717 4.350 0.000 0.000 0.263 28 E C 0.279 176.917 176.600 0.062 0.000 1.000 28 E CA -0.281 56.146 56.400 0.046 0.000 0.914 28 E CB 0.623 30.366 29.700 0.070 0.000 0.948 28 E HN 0.174 nan 8.360 nan 0.000 0.444 29 V N 5.929 125.872 119.914 0.049 0.000 2.407 29 V HA 0.287 4.407 4.120 0.000 0.000 0.278 29 V C 0.305 176.452 176.094 0.090 0.000 1.037 29 V CA -0.387 61.909 62.300 -0.007 0.000 0.900 29 V CB 0.823 32.556 31.823 -0.151 0.000 0.983 29 V HN 0.550 nan 8.190 nan 0.000 0.459 30 V N 2.015 121.986 119.914 0.095 0.000 3.141 30 V HA 1.046 5.166 4.120 0.000 0.000 0.312 30 V C -0.170 176.041 176.094 0.194 0.000 1.157 30 V CA -1.019 61.384 62.300 0.173 0.000 1.041 30 V CB 2.088 33.983 31.823 0.121 0.000 1.071 30 V HN 1.025 nan 8.190 nan 0.000 0.441 31 A N 2.275 125.253 122.820 0.264 0.000 2.303 31 A HA 0.856 5.176 4.320 0.000 0.000 0.320 31 A C -0.706 177.013 177.584 0.225 0.000 1.192 31 A CA -0.661 51.540 52.037 0.273 0.000 0.821 31 A CB 0.631 19.812 19.000 0.302 0.000 1.188 31 A HN 0.959 nan 8.150 nan 0.000 0.492 32 L N 2.317 123.656 121.223 0.193 0.000 2.272 32 L HA 0.454 4.794 4.340 0.000 0.000 0.289 32 L C 0.295 177.365 176.870 0.334 0.000 1.032 32 L CA -0.403 54.553 54.840 0.194 0.000 0.810 32 L CB 1.454 43.575 42.059 0.103 0.000 1.205 32 L HN 0.736 nan 8.230 nan 0.000 0.422 33 K N 4.443 125.032 120.400 0.315 0.000 2.292 33 K HA 0.225 4.545 4.320 0.000 0.000 0.270 33 K C -0.413 176.290 176.600 0.172 0.000 1.062 33 K CA -0.586 55.871 56.287 0.283 0.000 0.916 33 K CB 0.768 33.455 32.500 0.310 0.000 1.166 33 K HN 0.359 nan 8.250 nan 0.000 0.458 34 K N 6.183 126.683 120.400 0.167 0.000 2.297 34 K HA 0.176 4.496 4.320 0.000 0.000 0.286 34 K C -0.644 175.947 176.600 -0.016 0.000 1.053 34 K CA -0.431 55.778 56.287 -0.130 0.000 0.940 34 K CB 0.557 33.020 32.500 -0.062 0.000 1.019 34 K HN 0.573 nan 8.250 nan 0.000 0.475 35 I N 5.328 125.811 120.570 -0.146 0.000 2.390 35 I HA 0.256 4.426 4.170 0.000 0.000 0.283 35 I C 0.354 176.423 176.117 -0.079 0.000 1.016 35 I CA -0.644 60.630 61.300 -0.045 0.000 1.151 35 I CB 1.188 39.129 38.000 -0.100 0.000 1.293 35 I HN 0.588 nan 8.210 nan 0.000 0.458 36 R N 5.857 126.346 120.500 -0.018 0.000 2.442 36 R HA 0.459 4.799 4.340 0.000 0.000 0.291 36 R C -0.854 175.438 176.300 -0.013 0.000 1.069 36 R CA -0.288 55.796 56.100 -0.027 0.000 1.022 36 R CB 0.715 31.012 30.300 -0.004 0.000 0.976 36 R HN 0.511 nan 8.270 nan 0.000 0.443 37 L N 3.949 125.162 121.223 -0.017 0.000 2.295 37 L HA 0.287 4.627 4.340 0.000 0.000 0.285 37 L C -0.413 176.461 176.870 0.006 0.000 1.035 37 L CA -0.788 54.050 54.840 -0.003 0.000 0.806 37 L CB 1.754 43.812 42.059 -0.001 0.000 1.214 37 L HN 0.672 nan 8.230 nan 0.000 0.426 38 D N -0.464 119.942 120.400 0.010 0.000 2.522 38 D HA 0.083 4.723 4.640 0.000 0.000 0.218 38 D C 1.328 177.637 176.300 0.013 0.000 1.149 38 D CA -0.533 53.474 54.000 0.012 0.000 0.981 38 D CB 0.792 41.599 40.800 0.012 0.000 1.041 38 D HN 0.613 nan 8.370 nan 0.000 0.518 39 T N -1.096 113.467 114.554 0.015 0.000 2.822 39 T HA -0.245 4.105 4.350 0.000 0.000 0.270 39 T C 0.726 175.435 174.700 0.015 0.000 1.064 39 T CA 0.907 63.017 62.100 0.017 0.000 1.131 39 T CB -0.449 68.429 68.868 0.018 0.000 0.858 39 T HN 0.506 nan 8.240 nan 0.000 0.483 40 E N 1.898 122.106 120.200 0.013 0.000 2.176 40 E HA 0.513 4.863 4.350 0.000 0.000 0.267 40 E C 0.418 177.025 176.600 0.011 0.000 0.893 40 E CA -0.052 56.355 56.400 0.012 0.000 0.761 40 E CB 1.891 31.598 29.700 0.011 0.000 1.133 40 E HN 0.511 nan 8.360 nan 0.000 0.409 41 T N 1.393 115.954 114.554 0.011 0.000 14.207 41 T HA -0.170 4.180 4.350 0.000 0.000 0.418 41 T C 0.550 175.257 174.700 0.012 0.000 1.446 41 T CA 0.108 62.214 62.100 0.011 0.000 2.340 41 T CB -1.441 67.434 68.868 0.011 0.000 2.746 41 T HN 0.354 nan 8.240 nan 0.000 0.185 42 E N 3.183 123.391 120.200 0.013 0.000 2.476 42 E HA 0.479 4.829 4.350 0.000 0.000 0.199 42 E C 1.426 178.035 176.600 0.015 0.000 1.021 42 E CA 1.318 57.727 56.400 0.014 0.000 0.907 42 E CB 0.371 30.081 29.700 0.015 0.000 0.974 42 E HN 1.262 nan 8.360 nan 0.000 0.489 43 G N 0.806 109.615 108.800 0.015 0.000 2.539 43 G HA2 -0.319 3.641 3.960 0.000 0.000 0.256 43 G HA3 -0.319 3.641 3.960 0.000 0.000 0.256 43 G C -0.035 174.874 174.900 0.016 0.000 1.233 43 G CA -0.152 44.958 45.100 0.017 0.000 0.936 43 G HN 0.086 nan 8.290 nan 0.000 0.571 44 V N 3.960 123.884 119.914 0.017 0.000 2.470 44 V HA 0.398 4.518 4.120 0.000 0.000 0.276 44 V C -1.136 174.965 176.094 0.011 0.000 1.040 44 V CA -0.382 61.925 62.300 0.012 0.000 1.008 44 V CB 0.859 32.692 31.823 0.017 0.000 0.990 44 V HN 0.691 nan 8.190 nan 0.000 0.477 45 P HA 0.080 nan 4.420 nan 0.000 0.268 45 P C 0.945 178.251 177.300 0.010 0.000 1.205 45 P CA -0.005 63.104 63.100 0.014 0.000 0.771 45 P CB 0.726 32.440 31.700 0.022 0.000 0.858 46 S N 1.171 116.880 115.700 0.015 0.000 2.399 46 S HA -0.173 4.298 4.470 0.000 0.000 0.231 46 S C 1.678 176.284 174.600 0.010 0.000 1.022 46 S CA 1.757 59.965 58.200 0.014 0.000 0.983 46 S CB -1.791 61.421 63.200 0.020 0.000 0.803 46 S HN 0.621 nan 8.310 nan 0.000 0.480 47 T N 0.732 115.292 114.554 0.010 0.000 2.746 47 T HA 0.071 4.421 4.350 0.000 0.000 0.267 47 T C 2.032 176.720 174.700 -0.021 0.000 1.039 47 T CA 1.205 63.306 62.100 0.002 0.000 1.142 47 T CB -0.976 67.899 68.868 0.012 0.000 0.866 47 T HN 0.586 nan 8.240 nan 0.000 0.444 48 A N 1.356 124.154 122.820 -0.036 0.000 1.898 48 A HA 0.164 4.484 4.320 0.000 0.000 0.216 48 A C 2.390 179.954 177.584 -0.032 0.000 1.181 48 A CA 1.131 53.133 52.037 -0.059 0.000 0.620 48 A CB -0.835 18.122 19.000 -0.072 0.000 0.819 48 A HN 0.552 nan 8.150 nan 0.000 0.442 49 I N -0.801 119.760 120.570 -0.014 0.000 2.208 49 I HA -0.291 3.880 4.170 0.000 0.000 0.245 49 I C 2.833 178.950 176.117 -0.000 0.000 1.097 49 I CA 1.445 62.742 61.300 -0.004 0.000 1.363 49 I CB -0.253 37.750 38.000 0.005 0.000 1.051 49 I HN 0.292 nan 8.210 nan 0.000 0.413 50 R N 0.254 120.757 120.500 0.005 0.000 2.062 50 R HA -0.204 4.136 4.340 0.000 0.000 0.231 50 R C 2.267 178.585 176.300 0.029 0.000 1.136 50 R CA 1.722 57.831 56.100 0.016 0.000 0.948 50 R CB -0.406 29.906 30.300 0.019 0.000 0.845 50 R HN 0.379 nan 8.270 nan 0.000 0.430 51 E N 1.099 121.320 120.200 0.034 0.000 2.049 51 E HA -0.237 4.113 4.350 0.000 0.000 0.198 51 E C 1.899 178.517 176.600 0.030 0.000 1.007 51 E CA 1.705 58.147 56.400 0.071 0.000 0.809 51 E CB -0.130 29.608 29.700 0.064 0.000 0.749 51 E HN 0.274 nan 8.360 nan 0.000 0.450 52 I N 1.058 121.625 120.570 -0.004 0.000 2.179 52 I HA -0.285 3.885 4.170 0.000 0.000 0.242 52 I C 2.806 178.903 176.117 -0.033 0.000 1.088 52 I CA 1.379 62.658 61.300 -0.035 0.000 1.357 52 I CB -0.510 37.460 38.000 -0.051 0.000 1.051 52 I HN 0.252 nan 8.210 nan 0.000 0.409 53 S N 1.581 117.271 115.700 -0.017 0.000 2.356 53 S HA -0.143 4.327 4.470 0.000 0.000 0.223 53 S C 2.016 176.603 174.600 -0.022 0.000 1.032 53 S CA 1.069 59.260 58.200 -0.015 0.000 1.005 53 S CB -0.988 62.208 63.200 -0.006 0.000 0.867 53 S HN 0.407 nan 8.310 nan 0.000 0.449 54 L N 0.037 121.248 121.223 -0.020 0.000 2.093 54 L HA 0.032 4.372 4.340 0.000 0.000 0.208 54 L C 2.570 179.371 176.870 -0.116 0.000 1.085 54 L CA 0.556 55.376 54.840 -0.034 0.000 0.755 54 L CB -0.579 41.492 42.059 0.020 0.000 0.904 54 L HN 0.279 nan 8.230 nan 0.000 0.435 55 L N 0.108 121.238 121.223 -0.154 0.000 2.201 55 L HA -0.148 4.192 4.340 0.000 0.000 0.212 55 L C 2.415 179.211 176.870 -0.122 0.000 1.105 55 L CA 1.617 56.325 54.840 -0.219 0.000 0.775 55 L CB -0.708 41.267 42.059 -0.141 0.000 0.913 55 L HN 0.155 nan 8.230 nan 0.000 0.440 56 K N -0.603 119.753 120.400 -0.074 0.000 2.211 56 K HA -0.129 4.191 4.320 0.000 0.000 0.203 56 K C 1.641 178.234 176.600 -0.012 0.000 1.050 56 K CA 1.125 57.387 56.287 -0.042 0.000 0.945 56 K CB 0.072 32.554 32.500 -0.029 0.000 0.732 56 K HN 0.485 nan 8.250 nan 0.000 0.451 57 E N 0.362 120.561 120.200 -0.003 0.000 2.318 57 E HA -0.007 4.343 4.350 0.000 0.000 0.193 57 E C 0.265 176.926 176.600 0.102 0.000 0.998 57 E CA 0.332 56.767 56.400 0.060 0.000 0.859 57 E CB 0.231 29.973 29.700 0.070 0.000 0.812 57 E HN 0.220 nan 8.360 nan 0.000 0.492 58 L N 2.774 124.012 121.223 0.025 0.000 2.397 58 L HA 0.208 4.548 4.340 0.000 0.000 0.263 58 L C 0.145 177.004 176.870 -0.018 0.000 1.136 58 L CA -0.252 54.634 54.840 0.076 0.000 1.019 58 L CB -0.171 41.845 42.059 -0.072 0.000 1.352 58 L HN -0.016 nan 8.230 nan 0.000 0.420 59 N N 2.591 121.295 118.700 0.007 0.000 2.500 59 N HA 0.185 4.925 4.740 0.000 0.000 0.236 59 N C -1.189 174.099 175.510 -0.369 0.000 1.022 59 N CA -0.349 52.630 53.050 -0.118 0.000 0.935 59 N CB 0.515 38.982 38.487 -0.033 0.000 1.147 59 N HN 0.539 nan 8.380 nan 0.000 0.512 60 H N 2.940 121.700 119.070 -0.516 0.000 3.085 60 H HA 0.262 4.818 4.556 0.000 0.000 0.356 60 H C -1.967 173.152 175.328 -0.349 0.000 1.178 60 H CA -1.111 54.542 56.048 -0.658 0.000 1.214 60 H CB 1.901 30.964 29.762 -1.166 0.000 1.881 60 H HN 0.299 nan 8.280 nan 0.000 0.538 61 P HA -0.119 nan 4.420 nan 0.000 0.220 61 P C -0.308 176.945 177.300 -0.078 0.000 1.144 61 P CA 1.224 64.168 63.100 -0.259 0.000 0.800 61 P CB 0.215 31.722 31.700 -0.322 0.000 0.772 62 N N -0.698 118.065 118.700 0.106 0.000 2.328 62 N HA 0.285 5.026 4.740 0.000 0.000 0.247 62 N C -0.195 175.335 175.510 0.033 0.000 1.165 62 N CA -0.153 52.935 53.050 0.063 0.000 0.873 62 N CB 0.238 38.757 38.487 0.053 0.000 1.125 62 N HN 0.141 nan 8.380 nan 0.000 0.513 63 I N 0.336 120.924 120.570 0.028 0.000 2.533 63 I HA 0.185 4.355 4.170 0.000 0.000 0.290 63 I C -0.187 175.949 176.117 0.033 0.000 1.056 63 I CA -1.164 60.169 61.300 0.054 0.000 1.057 63 I CB 2.333 40.337 38.000 0.006 0.000 1.240 63 I HN -0.180 nan 8.210 nan 0.000 0.423 64 V N 6.766 126.724 119.914 0.074 0.000 2.644 64 V HA -0.064 4.056 4.120 0.000 0.000 0.305 64 V C 0.412 176.579 176.094 0.122 0.000 1.053 64 V CA 0.552 62.892 62.300 0.065 0.000 1.186 64 V CB 0.660 32.483 31.823 0.001 0.000 0.895 64 V HN 0.719 nan 8.190 nan 0.000 0.490 65 K N 5.871 126.348 120.400 0.128 0.000 2.276 65 K HA 0.331 4.651 4.320 0.000 0.000 0.285 65 K C -0.653 176.040 176.600 0.154 0.000 1.062 65 K CA -0.773 55.572 56.287 0.097 0.000 0.918 65 K CB 0.959 33.481 32.500 0.037 0.000 1.055 65 K HN 0.659 nan 8.250 nan 0.000 0.477 66 L N 6.544 127.786 121.223 0.031 0.000 2.315 66 L HA 0.126 4.466 4.340 0.000 0.000 0.283 66 L C 0.377 177.154 176.870 -0.155 0.000 1.089 66 L CA 0.403 55.109 54.840 -0.223 0.000 0.833 66 L CB 0.544 42.432 42.059 -0.284 0.000 1.170 66 L HN 0.815 nan 8.230 nan 0.000 0.442 67 L N 2.973 124.099 121.223 -0.161 0.000 2.298 67 L HA 0.314 4.654 4.340 0.000 0.000 0.209 67 L C 0.193 177.018 176.870 -0.075 0.000 1.084 67 L CA 0.320 55.117 54.840 -0.073 0.000 0.816 67 L CB -0.063 41.987 42.059 -0.015 0.000 0.967 67 L HN 0.638 nan 8.230 nan 0.000 0.460 68 D N -2.048 118.272 120.400 -0.133 0.000 2.671 68 D HA 0.391 5.032 4.640 0.000 0.000 0.273 68 D C -1.549 174.665 176.300 -0.143 0.000 1.264 68 D CA -0.214 53.732 54.000 -0.089 0.000 0.788 68 D CB 2.702 43.492 40.800 -0.017 0.000 1.324 68 D HN -0.353 nan 8.370 nan 0.000 0.424 69 V N 2.156 122.021 119.914 -0.082 0.000 2.482 69 V HA 0.489 4.610 4.120 0.000 0.000 0.295 69 V C -0.159 175.905 176.094 -0.050 0.000 1.026 69 V CA -0.595 61.635 62.300 -0.116 0.000 0.856 69 V CB 1.502 33.249 31.823 -0.128 0.000 1.001 69 V HN 0.422 nan 8.190 nan 0.000 0.424 70 I N 4.710 125.248 120.570 -0.054 0.000 2.339 70 I HA 0.443 4.613 4.170 0.000 0.000 0.290 70 I C -0.120 175.997 176.117 0.000 0.000 0.994 70 I CA -0.480 60.845 61.300 0.042 0.000 1.191 70 I CB 0.983 39.029 38.000 0.076 0.000 1.343 70 I HN 0.553 nan 8.210 nan 0.000 0.458 71 H N 4.404 123.513 119.070 0.065 0.000 2.473 71 H HA 0.462 5.018 4.556 0.000 0.000 0.327 71 H C -0.120 175.249 175.328 0.069 0.000 1.105 71 H CA -0.160 55.920 56.048 0.053 0.000 1.280 71 H CB 2.044 31.823 29.762 0.028 0.000 1.450 71 H HN 0.617 nan 8.280 nan 0.000 0.492 72 T N -1.558 113.095 114.554 0.164 0.000 2.887 72 T HA 0.102 4.452 4.350 0.000 0.000 0.292 72 T C 1.099 175.862 174.700 0.105 0.000 1.087 72 T CA -0.991 61.186 62.100 0.128 0.000 1.009 72 T CB 2.271 71.213 68.868 0.123 0.000 1.203 72 T HN 0.690 nan 8.240 nan 0.000 0.518 73 E N 0.705 120.951 120.200 0.077 0.000 2.160 73 E HA -0.229 4.121 4.350 0.000 0.000 0.195 73 E C 1.193 177.822 176.600 0.049 0.000 0.991 73 E CA 2.192 58.627 56.400 0.059 0.000 0.810 73 E CB -0.210 29.517 29.700 0.043 0.000 0.742 73 E HN 0.793 nan 8.360 nan 0.000 0.466 74 N N -0.981 117.747 118.700 0.045 0.000 2.397 74 N HA 0.130 4.870 4.740 0.000 0.000 0.190 74 N C -0.232 175.281 175.510 0.005 0.000 1.099 74 N CA -0.149 52.918 53.050 0.028 0.000 0.876 74 N CB 0.574 39.081 38.487 0.034 0.000 1.143 74 N HN -0.154 nan 8.380 nan 0.000 0.468 75 K N -0.059 120.339 120.400 -0.003 0.000 2.508 75 K HA 0.409 4.729 4.320 0.000 0.000 0.260 75 K C -1.960 174.570 176.600 -0.117 0.000 0.949 75 K CA -0.854 55.379 56.287 -0.090 0.000 0.834 75 K CB 2.548 34.961 32.500 -0.145 0.000 1.365 75 K HN -0.134 nan 8.250 nan 0.000 0.437 76 L N 2.606 123.699 121.223 -0.217 0.000 2.313 76 L HA 0.421 4.761 4.340 0.000 0.000 0.283 76 L C -1.573 175.113 176.870 -0.306 0.000 1.013 76 L CA -0.351 54.351 54.840 -0.230 0.000 0.816 76 L CB 0.764 42.693 42.059 -0.216 0.000 1.236 76 L HN 0.480 nan 8.230 nan 0.000 0.419 77 Y N 4.994 125.220 120.300 -0.123 0.000 2.334 77 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 77 Y C -0.315 175.483 175.900 -0.170 0.000 0.960 77 Y CA -0.602 57.434 58.100 -0.106 0.000 1.164 77 Y CB 1.245 39.641 38.460 -0.107 0.000 1.155 77 Y HN 0.312 nan 8.280 nan 0.000 0.478 78 L N 4.996 126.200 121.223 -0.032 0.000 2.265 78 L HA 0.468 4.808 4.340 0.000 0.000 0.288 78 L C -0.565 176.153 176.870 -0.253 0.000 1.058 78 L CA -1.001 53.708 54.840 -0.219 0.000 0.809 78 L CB 0.696 42.587 42.059 -0.279 0.000 1.179 78 L HN 0.279 nan 8.230 nan 0.000 0.429 79 V N 3.994 123.699 119.914 -0.349 0.000 2.364 79 V HA 0.365 4.485 4.120 0.000 0.000 0.272 79 V C -0.190 175.699 176.094 -0.342 0.000 1.036 79 V CA -0.181 61.956 62.300 -0.271 0.000 0.880 79 V CB 0.842 32.528 31.823 -0.227 0.000 0.991 79 V HN 0.376 nan 8.190 nan 0.000 0.460 80 F N 2.419 122.363 119.950 -0.011 0.000 2.538 80 F HA 0.444 4.971 4.527 0.000 0.000 0.325 80 F C 0.747 176.570 175.800 0.038 0.000 1.066 80 F CA -1.178 56.828 58.000 0.010 0.000 0.946 80 F CB 1.475 40.484 39.000 0.016 0.000 1.199 80 F HN 0.650 nan 8.300 nan 0.000 0.473 81 E N 1.709 122.058 120.200 0.248 0.000 2.452 81 E HA -0.010 4.340 4.350 0.000 0.000 0.261 81 E C -0.889 175.817 176.600 0.177 0.000 0.987 81 E CA -0.258 56.246 56.400 0.174 0.000 0.926 81 E CB 0.438 30.203 29.700 0.108 0.000 0.934 81 E HN 0.446 nan 8.360 nan 0.000 0.452 82 F N 4.035 123.998 119.950 0.022 0.000 2.456 82 F HA 0.319 4.846 4.527 0.000 0.000 0.358 82 F C -0.930 174.800 175.800 -0.116 0.000 1.095 82 F CA -0.271 57.702 58.000 -0.046 0.000 1.216 82 F CB 0.389 39.343 39.000 -0.076 0.000 1.125 82 F HN 0.432 nan 8.300 nan 0.000 0.549 83 L N 5.954 126.579 121.223 -0.997 0.000 2.301 83 L HA 0.337 4.677 4.340 0.000 0.000 0.264 83 L C 1.060 177.158 176.870 -1.287 0.000 1.016 83 L CA -0.877 53.449 54.840 -0.857 0.000 0.821 83 L CB 1.826 43.648 42.059 -0.395 0.000 1.346 83 L HN 0.603 nan 8.230 nan 0.000 0.429 84 H N 0.318 119.047 119.070 -0.567 0.000 2.415 84 H HA 0.049 4.605 4.556 0.000 0.000 0.297 84 H C -0.173 175.037 175.328 -0.198 0.000 1.048 84 H CA 0.897 56.742 56.048 -0.339 0.000 1.365 84 H CB 0.715 30.427 29.762 -0.083 0.000 1.421 84 H HN 0.603 nan 8.280 nan 0.000 0.533 85 Q N 0.851 120.599 119.800 -0.088 0.000 2.804 85 Q HA 0.208 4.548 4.340 0.000 0.000 0.302 85 Q C -1.840 174.109 176.000 -0.084 0.000 0.885 85 Q CA -0.988 54.782 55.803 -0.054 0.000 0.759 85 Q CB 1.362 30.129 28.738 0.047 0.000 1.465 85 Q HN 0.111 nan 8.270 nan 0.000 0.432 86 D N 0.008 120.379 120.400 -0.048 0.000 2.348 86 D HA 0.244 4.884 4.640 0.000 0.000 0.249 86 D C 0.613 176.911 176.300 -0.003 0.000 1.110 86 D CA -0.808 53.156 54.000 -0.061 0.000 0.967 86 D CB 1.017 41.785 40.800 -0.054 0.000 1.139 86 D HN 0.466 nan 8.370 nan 0.000 0.466 87 L N 0.612 121.819 121.223 -0.028 0.000 2.083 87 L HA -0.091 4.249 4.340 0.000 0.000 0.209 87 L C 2.047 179.004 176.870 0.146 0.000 1.083 87 L CA 1.847 56.722 54.840 0.058 0.000 0.752 87 L CB -0.880 41.172 42.059 -0.013 0.000 0.899 87 L HN 0.611 nan 8.230 nan 0.000 0.433 88 K N 0.037 120.486 120.400 0.081 0.000 2.032 88 K HA -0.209 4.111 4.320 0.000 0.000 0.209 88 K C 2.046 178.710 176.600 0.106 0.000 1.048 88 K CA 1.876 58.220 56.287 0.095 0.000 0.927 88 K CB -0.164 32.375 32.500 0.064 0.000 0.712 88 K HN 0.300 nan 8.250 nan 0.000 0.441 89 K N -0.819 119.642 120.400 0.101 0.000 2.148 89 K HA -0.124 4.196 4.320 0.000 0.000 0.204 89 K C 2.081 178.769 176.600 0.146 0.000 1.050 89 K CA 1.295 57.644 56.287 0.102 0.000 0.942 89 K CB -0.289 32.264 32.500 0.087 0.000 0.724 89 K HN 0.146 nan 8.250 nan 0.000 0.446 90 F N 1.813 121.788 119.950 0.041 0.000 2.134 90 F HA -0.128 4.399 4.527 0.000 0.000 0.299 90 F C 2.063 177.910 175.800 0.077 0.000 1.097 90 F CA 1.405 59.443 58.000 0.064 0.000 1.264 90 F CB -0.106 38.945 39.000 0.084 0.000 1.001 90 F HN -0.093 nan 8.300 nan 0.000 0.479 91 M N -0.232 119.404 119.600 0.060 0.000 2.132 91 M HA -0.203 4.277 4.480 0.000 0.000 0.263 91 M C 1.797 178.058 176.300 -0.066 0.000 1.065 91 M CA 1.697 56.977 55.300 -0.033 0.000 1.122 91 M CB -0.612 32.041 32.600 0.088 0.000 1.365 91 M HN 0.011 nan 8.290 nan 0.000 0.411 92 D N 0.721 121.116 120.400 -0.007 0.000 2.117 92 D HA -0.105 4.535 4.640 0.000 0.000 0.197 92 D C 1.960 178.235 176.300 -0.041 0.000 0.987 92 D CA 1.635 55.632 54.000 -0.006 0.000 0.829 92 D CB -0.180 40.636 40.800 0.027 0.000 0.961 92 D HN 0.341 nan 8.370 nan 0.000 0.460 93 A N 0.230 123.011 122.820 -0.066 0.000 2.019 93 A HA -0.078 4.242 4.320 0.000 0.000 0.219 93 A C 2.130 179.627 177.584 -0.145 0.000 1.164 93 A CA 1.214 53.202 52.037 -0.082 0.000 0.644 93 A CB -0.079 18.886 19.000 -0.059 0.000 0.805 93 A HN 0.121 nan 8.150 nan 0.000 0.449 94 S N -0.569 114.987 115.700 -0.239 0.000 2.597 94 S HA 0.401 4.871 4.470 0.000 0.000 0.224 94 S C 1.774 176.299 174.600 -0.125 0.000 0.955 94 S CA 0.313 58.370 58.200 -0.238 0.000 0.933 94 S CB 0.199 63.144 63.200 -0.424 0.000 0.788 94 S HN 0.723 nan 8.310 nan 0.000 0.488 95 A N 1.898 124.668 122.820 -0.083 0.000 1.917 95 A HA -0.097 4.223 4.320 0.000 0.000 0.219 95 A C 1.886 179.446 177.584 -0.040 0.000 1.182 95 A CA 1.404 53.413 52.037 -0.048 0.000 0.633 95 A CB -0.497 18.487 19.000 -0.027 0.000 0.819 95 A HN 0.517 nan 8.150 nan 0.000 0.448 96 L N -1.177 120.024 121.223 -0.037 0.000 2.200 96 L HA -0.047 4.293 4.340 0.000 0.000 0.200 96 L C 2.936 179.788 176.870 -0.029 0.000 1.072 96 L CA 1.507 56.331 54.840 -0.027 0.000 0.787 96 L CB -0.908 41.140 42.059 -0.018 0.000 0.957 96 L HN 0.593 nan 8.230 nan 0.000 0.459 97 T N -2.208 112.325 114.554 -0.034 0.000 2.904 97 T HA 0.216 4.566 4.350 0.000 0.000 0.267 97 T C 1.123 175.803 174.700 -0.035 0.000 1.059 97 T CA 0.526 62.608 62.100 -0.030 0.000 1.137 97 T CB -0.281 68.575 68.868 -0.021 0.000 0.879 97 T HN 0.495 nan 8.240 nan 0.000 0.467 98 G N 0.897 109.668 108.800 -0.049 0.000 2.795 98 G HA2 -0.051 3.909 3.960 0.000 0.000 0.664 98 G HA3 -0.051 3.909 3.960 0.000 0.000 0.664 98 G C -0.755 174.121 174.900 -0.041 0.000 1.381 98 G CA -0.471 44.605 45.100 -0.040 0.000 0.853 98 G HN 0.700 nan 8.290 nan 0.000 0.545 99 I N 1.600 122.166 120.570 -0.006 0.000 2.378 99 I HA 0.339 4.509 4.170 0.000 0.000 0.291 99 I C -1.909 174.240 176.117 0.054 0.000 0.992 99 I CA -2.041 59.285 61.300 0.044 0.000 1.154 99 I CB 2.008 40.078 38.000 0.118 0.000 1.315 99 I HN 0.256 nan 8.210 nan 0.000 0.448 100 P HA -0.031 nan 4.420 nan 0.000 0.265 100 P C 0.846 178.168 177.300 0.038 0.000 1.187 100 P CA -0.241 62.876 63.100 0.028 0.000 0.766 100 P CB 0.806 32.515 31.700 0.016 0.000 0.820 101 L N 5.295 126.542 121.223 0.039 0.000 2.042 101 L HA -0.098 4.242 4.340 0.000 0.000 0.210 101 L C -0.863 176.031 176.870 0.040 0.000 1.076 101 L CA 2.564 57.445 54.840 0.068 0.000 0.749 101 L CB -1.960 40.136 42.059 0.062 0.000 0.893 101 L HN 0.335 nan 8.230 nan 0.000 0.432 102 P HA -0.186 nan 4.420 nan 0.000 0.216 102 P C 1.854 179.120 177.300 -0.058 0.000 1.150 102 P CA 1.030 64.102 63.100 -0.046 0.000 0.837 102 P CB 0.017 31.687 31.700 -0.049 0.000 0.786 103 L N -0.774 120.399 121.223 -0.084 0.000 2.027 103 L HA -0.116 4.224 4.340 0.000 0.000 0.206 103 L C 2.231 178.976 176.870 -0.209 0.000 1.074 103 L CA 1.671 56.365 54.840 -0.242 0.000 0.745 103 L CB -1.161 40.740 42.059 -0.262 0.000 0.898 103 L HN -0.130 nan 8.230 nan 0.000 0.433 104 I N -0.636 119.946 120.570 0.021 0.000 2.163 104 I HA -0.367 3.803 4.170 0.000 0.000 0.243 104 I C 2.560 178.852 176.117 0.290 0.000 1.085 104 I CA 1.609 63.039 61.300 0.217 0.000 1.347 104 I CB -0.461 37.726 38.000 0.312 0.000 1.044 104 I HN 0.294 nan 8.210 nan 0.000 0.408 105 K N 0.582 121.124 120.400 0.235 0.000 2.009 105 K HA -0.242 4.078 4.320 0.000 0.000 0.210 105 K C 2.414 179.191 176.600 0.295 0.000 1.049 105 K CA 2.024 58.449 56.287 0.230 0.000 0.929 105 K CB -0.180 32.251 32.500 -0.115 0.000 0.714 105 K HN 0.163 nan 8.250 nan 0.000 0.440 106 S N -0.551 115.238 115.700 0.148 0.000 2.359 106 S HA -0.175 4.295 4.470 0.000 0.000 0.224 106 S C 1.989 176.777 174.600 0.313 0.000 1.035 106 S CA 1.154 59.462 58.200 0.180 0.000 1.018 106 S CB -0.418 62.805 63.200 0.040 0.000 0.876 106 S HN 0.376 nan 8.310 nan 0.000 0.448 107 Y N 1.102 121.489 120.300 0.145 0.000 2.145 107 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 107 Y C 2.359 178.319 175.900 0.100 0.000 1.145 107 Y CA 0.689 58.847 58.100 0.097 0.000 1.148 107 Y CB -1.310 37.206 38.460 0.092 0.000 0.981 107 Y HN 0.306 nan 8.280 nan 0.000 0.507 108 L N -0.910 120.512 121.223 0.332 0.000 2.046 108 L HA -0.214 4.126 4.340 0.000 0.000 0.208 108 L C 2.250 179.217 176.870 0.161 0.000 1.077 108 L CA 1.466 56.435 54.840 0.214 0.000 0.747 108 L CB -1.164 40.974 42.059 0.130 0.000 0.896 108 L HN 0.108 nan 8.230 nan 0.000 0.432 109 F N 0.360 120.310 119.950 0.001 0.000 2.095 109 F HA -0.272 4.255 4.527 0.000 0.000 0.298 109 F C 2.533 178.205 175.800 -0.215 0.000 1.104 109 F CA 2.078 59.836 58.000 -0.402 0.000 1.232 109 F CB -0.506 38.322 39.000 -0.286 0.000 0.987 109 F HN 0.240 nan 8.300 nan 0.000 0.475 110 Q N -0.175 119.596 119.800 -0.047 0.000 2.124 110 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 110 Q C 2.328 178.246 176.000 -0.137 0.000 0.977 110 Q CA 1.722 57.459 55.803 -0.110 0.000 0.850 110 Q CB -0.264 28.490 28.738 0.027 0.000 0.901 110 Q HN 0.456 nan 8.270 nan 0.000 0.429 111 L N 0.030 121.195 121.223 -0.097 0.000 2.072 111 L HA -0.170 4.170 4.340 0.000 0.000 0.205 111 L C 2.181 178.956 176.870 -0.159 0.000 1.079 111 L CA 0.812 55.582 54.840 -0.117 0.000 0.752 111 L CB -0.289 41.722 42.059 -0.081 0.000 0.906 111 L HN 0.222 nan 8.230 nan 0.000 0.436 112 L N -0.834 120.281 121.223 -0.180 0.000 2.201 112 L HA -0.207 4.133 4.340 0.000 0.000 0.212 112 L C 2.623 179.345 176.870 -0.246 0.000 1.105 112 L CA 1.105 55.828 54.840 -0.195 0.000 0.775 112 L CB -0.355 41.588 42.059 -0.194 0.000 0.913 112 L HN 0.337 nan 8.230 nan 0.000 0.440 113 Q N -0.539 119.067 119.800 -0.324 0.000 2.049 113 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 113 Q C 2.343 178.121 176.000 -0.371 0.000 0.971 113 Q CA 1.327 56.946 55.803 -0.307 0.000 0.833 113 Q CB -0.332 28.226 28.738 -0.299 0.000 0.896 113 Q HN 0.571 nan 8.270 nan 0.000 0.434 114 G N 0.924 109.520 108.800 -0.340 0.000 2.418 114 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 114 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 114 G C 1.344 176.106 174.900 -0.229 0.000 1.158 114 G CA 0.615 45.493 45.100 -0.370 0.000 0.771 114 G HN 0.215 nan 8.290 nan 0.000 0.545 115 L N 1.133 122.228 121.223 -0.213 0.000 2.072 115 L HA 0.289 4.629 4.340 0.000 0.000 0.205 115 L C 3.108 179.793 176.870 -0.309 0.000 1.079 115 L CA 1.886 56.566 54.840 -0.267 0.000 0.752 115 L CB -0.692 41.194 42.059 -0.287 0.000 0.906 115 L HN 0.225 nan 8.230 nan 0.000 0.436 116 A N -0.948 121.760 122.820 -0.188 0.000 1.908 116 A HA -0.301 4.019 4.320 0.000 0.000 0.218 116 A C 2.292 179.880 177.584 0.006 0.000 1.181 116 A CA 2.055 54.054 52.037 -0.064 0.000 0.627 116 A CB -1.212 17.764 19.000 -0.041 0.000 0.818 116 A HN 0.514 nan 8.150 nan 0.000 0.445 117 F N 0.189 120.009 119.950 -0.216 0.000 2.102 117 F HA -0.243 4.284 4.527 0.000 0.000 0.298 117 F C 2.582 178.326 175.800 -0.093 0.000 1.105 117 F CA 1.687 59.563 58.000 -0.205 0.000 1.239 117 F CB -0.534 38.156 39.000 -0.517 0.000 0.991 117 F HN 0.321 nan 8.300 nan 0.000 0.474 118 C N -0.007 119.345 119.300 0.085 0.000 2.413 118 C HA -0.248 4.212 4.460 0.000 0.000 0.278 118 C C 2.737 177.889 174.990 0.269 0.000 1.224 118 C CA 1.443 60.559 59.018 0.163 0.000 1.732 118 C CB -1.535 26.327 27.740 0.205 0.000 2.050 118 C HN 0.510 nan 8.230 nan 0.000 0.463 119 H N 0.287 119.473 119.070 0.193 0.000 2.421 119 H HA -0.058 4.498 4.556 0.000 0.000 0.298 119 H C 2.472 177.922 175.328 0.202 0.000 1.087 119 H CA 1.617 57.832 56.048 0.278 0.000 1.330 119 H CB -0.748 29.138 29.762 0.207 0.000 1.388 119 H HN 0.381 nan 8.280 nan 0.000 0.526 120 S N -0.164 115.659 115.700 0.206 0.000 2.474 120 S HA -0.096 4.374 4.470 0.000 0.000 0.235 120 S C 0.761 175.339 174.600 -0.038 0.000 0.997 120 S CA 0.717 58.963 58.200 0.077 0.000 0.949 120 S CB -0.067 63.152 63.200 0.032 0.000 0.766 120 S HN 0.544 nan 8.310 nan 0.000 0.517 121 H N 0.586 119.529 119.070 -0.212 0.000 2.488 121 H HA 0.269 4.825 4.556 0.000 0.000 0.294 121 H C 0.419 175.612 175.328 -0.225 0.000 1.088 121 H CA -0.214 55.685 56.048 -0.249 0.000 1.086 121 H CB 0.003 29.576 29.762 -0.317 0.000 1.569 121 H HN 0.237 nan 8.280 nan 0.000 0.548 122 R N -1.733 118.622 120.500 -0.241 0.000 3.516 122 R HA -0.148 4.192 4.340 0.000 0.000 0.271 122 R C -1.531 174.463 176.300 -0.509 0.000 1.098 122 R CA 0.595 56.176 56.100 -0.864 0.000 0.732 122 R CB -3.300 26.459 30.300 -0.901 0.000 1.152 122 R HN 0.101 nan 8.270 nan 0.000 0.455 123 V N 1.284 121.267 119.914 0.114 0.000 2.409 123 V HA 0.463 4.583 4.120 0.000 0.000 0.291 123 V C 0.644 177.076 176.094 0.562 0.000 1.020 123 V CA -0.859 61.624 62.300 0.306 0.000 0.848 123 V CB 1.724 33.703 31.823 0.260 0.000 0.990 123 V HN 0.297 nan 8.190 nan 0.000 0.430 124 L N 4.034 125.561 121.223 0.505 0.000 2.334 124 L HA 0.449 4.789 4.340 0.000 0.000 0.277 124 L C 1.367 178.426 176.870 0.314 0.000 1.075 124 L CA -0.542 54.543 54.840 0.408 0.000 0.804 124 L CB 1.070 43.287 42.059 0.264 0.000 1.174 124 L HN 0.747 nan 8.230 nan 0.000 0.438 125 H N 3.796 122.981 119.070 0.193 0.000 2.344 125 H HA 0.064 4.620 4.556 0.000 0.000 0.307 125 H C 0.747 176.064 175.328 -0.018 0.000 1.057 125 H CA 1.179 57.218 56.048 -0.015 0.000 1.373 125 H CB 0.588 30.247 29.762 -0.170 0.000 1.421 125 H HN 0.607 nan 8.280 nan 0.000 0.532 126 R N -0.301 120.330 120.500 0.218 0.000 3.954 126 R HA -0.182 4.158 4.340 0.000 0.000 0.422 126 R C -0.621 175.756 176.300 0.129 0.000 1.091 126 R CA 1.145 57.335 56.100 0.149 0.000 1.168 126 R CB -1.629 28.741 30.300 0.116 0.000 1.752 126 R HN 0.329 nan 8.270 nan 0.000 0.547 127 D N 0.297 120.846 120.400 0.248 0.000 2.992 127 D HA 0.227 4.867 4.640 0.000 0.000 0.372 127 D C -0.713 175.666 176.300 0.132 0.000 1.374 127 D CA -0.214 53.880 54.000 0.156 0.000 0.769 127 D CB 0.382 41.207 40.800 0.042 0.000 1.215 127 D HN 0.104 nan 8.370 nan 0.000 0.473 128 L N 2.266 123.505 121.223 0.027 0.000 2.407 128 L HA 0.286 4.626 4.340 0.000 0.000 0.282 128 L C 0.498 177.181 176.870 -0.313 0.000 1.110 128 L CA 0.231 54.934 54.840 -0.229 0.000 0.863 128 L CB -0.001 41.919 42.059 -0.232 0.000 1.207 128 L HN 0.088 nan 8.230 nan 0.000 0.454 129 K N 2.609 122.767 120.400 -0.403 0.000 2.509 129 K HA 0.550 4.870 4.320 0.000 0.000 0.266 129 K C -2.685 173.683 176.600 -0.386 0.000 0.987 129 K CA -1.821 54.043 56.287 -0.706 0.000 0.868 129 K CB 1.875 33.982 32.500 -0.655 0.000 1.421 129 K HN -0.168 nan 8.250 nan 0.000 0.444 130 P HA -0.165 nan 4.420 nan 0.000 0.218 130 P C 0.600 177.842 177.300 -0.096 0.000 1.148 130 P CA 1.300 64.327 63.100 -0.121 0.000 0.822 130 P CB 0.159 31.860 31.700 0.002 0.000 0.784 131 Q N -1.173 118.569 119.800 -0.096 0.000 2.291 131 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 131 Q C 1.254 177.198 176.000 -0.094 0.000 0.970 131 Q CA 0.953 56.712 55.803 -0.072 0.000 0.876 131 Q CB -0.660 28.043 28.738 -0.059 0.000 0.935 131 Q HN 0.258 nan 8.270 nan 0.000 0.455 132 N N -0.456 118.169 118.700 -0.124 0.000 2.270 132 N HA 0.136 4.876 4.740 0.000 0.000 0.198 132 N C -0.771 174.645 175.510 -0.156 0.000 1.117 132 N CA 0.236 53.212 53.050 -0.122 0.000 0.845 132 N CB 0.627 39.056 38.487 -0.096 0.000 0.980 132 N HN 0.200 nan 8.380 nan 0.000 0.486 133 L N 1.367 122.490 121.223 -0.165 0.000 2.305 133 L HA 0.492 4.832 4.340 0.000 0.000 0.284 133 L C -0.477 176.281 176.870 -0.187 0.000 1.013 133 L CA -0.539 54.189 54.840 -0.186 0.000 0.819 133 L CB 1.597 43.537 42.059 -0.198 0.000 1.227 133 L HN -0.254 nan 8.230 nan 0.000 0.417 134 L N 5.086 126.190 121.223 -0.198 0.000 2.334 134 L HA 0.664 5.004 4.340 0.000 0.000 0.276 134 L C -0.174 176.548 176.870 -0.246 0.000 1.014 134 L CA -0.740 53.976 54.840 -0.207 0.000 0.815 134 L CB 2.022 43.960 42.059 -0.203 0.000 1.268 134 L HN 0.563 nan 8.230 nan 0.000 0.428 135 I N -0.319 120.102 120.570 -0.248 0.000 2.740 135 I HA 0.653 4.823 4.170 0.000 0.000 0.303 135 I C -0.868 175.171 176.117 -0.130 0.000 1.044 135 I CA -0.685 60.458 61.300 -0.262 0.000 1.064 135 I CB 2.115 39.872 38.000 -0.405 0.000 1.249 135 I HN 0.635 nan 8.210 nan 0.000 0.433 136 N N 0.946 119.609 118.700 -0.061 0.000 2.619 136 N HA 0.320 5.060 4.740 0.000 0.000 0.294 136 N C 0.567 176.056 175.510 -0.036 0.000 1.279 136 N CA -0.210 52.885 53.050 0.074 0.000 0.867 136 N CB 0.746 39.314 38.487 0.134 0.000 1.329 136 N HN 0.756 nan 8.380 nan 0.000 0.557 137 T N -3.580 110.885 114.554 -0.148 0.000 3.113 137 T HA 0.015 4.365 4.350 0.000 0.000 0.263 137 T C 0.668 175.330 174.700 -0.063 0.000 1.143 137 T CA 0.922 62.914 62.100 -0.181 0.000 1.090 137 T CB -0.352 68.323 68.868 -0.321 0.000 0.922 137 T HN 0.627 nan 8.240 nan 0.000 0.521 138 E N 0.497 120.687 120.200 -0.017 0.000 2.474 138 E HA 0.307 4.657 4.350 0.000 0.000 0.195 138 E C 1.388 178.004 176.600 0.027 0.000 1.039 138 E CA 0.186 56.592 56.400 0.009 0.000 0.881 138 E CB 0.179 29.891 29.700 0.021 0.000 0.970 138 E HN 0.693 nan 8.360 nan 0.000 0.486 139 G N 1.198 110.026 108.800 0.047 0.000 2.163 139 G HA2 -0.238 3.722 3.960 0.000 0.000 0.213 139 G HA3 -0.238 3.722 3.960 0.000 0.000 0.213 139 G C 0.242 175.254 174.900 0.186 0.000 0.991 139 G CA -0.000 45.163 45.100 0.105 0.000 0.653 139 G HN 0.395 nan 8.290 nan 0.000 0.518 140 A N -0.246 122.633 122.820 0.099 0.000 2.316 140 A HA 0.856 5.176 4.320 0.000 0.000 0.284 140 A C -0.055 177.497 177.584 -0.054 0.000 1.115 140 A CA -0.060 52.006 52.037 0.049 0.000 0.812 140 A CB 1.033 20.035 19.000 0.003 0.000 1.064 140 A HN 1.328 nan 8.150 nan 0.000 0.489 141 I N 0.622 121.122 120.570 -0.116 0.000 2.582 141 I HA 0.532 4.702 4.170 0.000 0.000 0.292 141 I C -0.945 175.076 176.117 -0.161 0.000 1.066 141 I CA -0.600 60.534 61.300 -0.277 0.000 1.053 141 I CB 1.842 39.509 38.000 -0.556 0.000 1.241 141 I HN 0.709 nan 8.210 nan 0.000 0.421 142 K N 7.228 127.533 120.400 -0.159 0.000 2.422 142 K HA 0.540 4.860 4.320 0.000 0.000 0.251 142 K C -1.338 175.208 176.600 -0.090 0.000 0.933 142 K CA -0.781 55.450 56.287 -0.092 0.000 0.798 142 K CB 2.432 34.895 32.500 -0.062 0.000 1.238 142 K HN 0.497 nan 8.250 nan 0.000 0.428 143 L N 2.278 123.480 121.223 -0.036 0.000 2.453 143 L HA 0.335 4.675 4.340 0.000 0.000 0.272 143 L C 0.285 177.244 176.870 0.148 0.000 1.182 143 L CA 0.059 54.887 54.840 -0.019 0.000 0.858 143 L CB 0.442 42.527 42.059 0.043 0.000 1.120 143 L HN 0.782 nan 8.230 nan 0.000 0.474 144 A N 1.939 124.788 122.820 0.049 0.000 2.524 144 A HA 0.540 4.860 4.320 0.000 0.000 0.286 144 A C -0.590 177.033 177.584 0.065 0.000 1.203 144 A CA -0.437 51.657 52.037 0.095 0.000 0.736 144 A CB 1.208 20.146 19.000 -0.102 0.000 1.322 144 A HN 0.722 nan 8.150 nan 0.000 0.424 145 D N -1.433 118.981 120.400 0.025 0.000 3.278 145 D HA -0.146 4.494 4.640 0.000 0.000 0.233 145 D C -0.713 175.506 176.300 -0.136 0.000 1.149 145 D CA 0.655 54.640 54.000 -0.025 0.000 0.957 145 D CB -1.008 39.766 40.800 -0.044 0.000 0.913 145 D HN 0.433 nan 8.370 nan 0.000 0.409 146 F N 0.103 119.990 119.950 -0.105 0.000 2.664 146 F HA 0.307 4.834 4.527 0.000 0.000 0.301 146 F C 2.274 177.985 175.800 -0.150 0.000 1.126 146 F CA 0.313 58.204 58.000 -0.182 0.000 1.373 146 F CB 0.463 39.428 39.000 -0.059 0.000 1.042 146 F HN 0.351 nan 8.300 nan 0.000 0.535 147 G N -0.073 108.710 108.800 -0.028 0.000 2.448 147 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 147 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 147 G C 1.403 176.283 174.900 -0.034 0.000 1.127 147 G CA 0.580 45.663 45.100 -0.029 0.000 0.766 147 G HN 0.406 nan 8.290 nan 0.000 0.552 148 L N 0.458 121.626 121.223 -0.093 0.000 2.728 148 L HA 0.434 4.774 4.340 0.000 0.000 0.238 148 L C 1.482 178.304 176.870 -0.080 0.000 1.143 148 L CA -0.550 54.249 54.840 -0.067 0.000 0.937 148 L CB 0.281 42.305 42.059 -0.059 0.000 1.225 148 L HN 0.190 nan 8.230 nan 0.000 0.507 149 A N 1.458 124.216 122.820 -0.104 0.000 2.346 149 A HA 0.616 4.936 4.320 0.000 0.000 0.252 149 A C 0.209 177.815 177.584 0.036 0.000 1.089 149 A CA -0.060 51.964 52.037 -0.021 0.000 0.797 149 A CB 0.448 19.517 19.000 0.115 0.000 1.047 149 A HN 0.468 nan 8.150 nan 0.000 0.494 150 R N -0.670 119.865 120.500 0.058 0.000 2.629 150 R HA 0.611 4.951 4.340 0.000 0.000 0.266 150 R C -0.892 175.419 176.300 0.020 0.000 1.051 150 R CA 0.044 56.141 56.100 -0.004 0.000 0.895 150 R CB 1.001 31.233 30.300 -0.113 0.000 1.246 150 R HN 1.174 nan 8.270 nan 0.000 0.459 151 A N 3.710 126.515 122.820 -0.026 0.000 2.444 151 A HA 0.450 4.770 4.320 0.000 0.000 0.273 151 A C -0.267 177.269 177.584 -0.081 0.000 1.136 151 A CA -0.478 51.523 52.037 -0.060 0.000 0.799 151 A CB -0.599 18.355 19.000 -0.077 0.000 1.081 151 A HN 0.580 nan 8.150 nan 0.000 0.509 152 F N 2.007 121.908 119.950 -0.082 0.000 2.380 152 F HA 0.815 5.342 4.527 0.000 0.000 0.319 152 F C 0.619 176.447 175.800 0.046 0.000 1.113 152 F CA -0.673 57.302 58.000 -0.042 0.000 1.056 152 F CB 0.636 39.660 39.000 0.040 0.000 1.289 152 F HN 0.583 nan 8.300 nan 0.000 0.515 153 G N -0.242 108.776 108.800 0.363 0.000 2.552 153 G HA2 0.594 4.554 3.960 0.000 0.000 0.324 153 G HA3 0.594 4.554 3.960 0.000 0.000 0.324 153 G C -1.890 173.156 174.900 0.243 0.000 1.217 153 G CA -1.058 44.150 45.100 0.180 0.000 0.989 153 G HN 0.700 nan 8.290 nan 0.000 0.490 154 V N 2.504 122.479 119.914 0.102 0.000 2.419 154 V HA 0.364 4.484 4.120 0.000 0.000 0.287 154 V C -1.628 174.472 176.094 0.009 0.000 1.017 154 V CA -1.000 61.348 62.300 0.081 0.000 0.844 154 V CB 0.994 32.859 31.823 0.069 0.000 1.011 154 V HN 0.826 nan 8.190 nan 0.000 0.429 155 P HA 0.443 nan 4.420 nan 0.000 0.276 155 P C -0.225 177.025 177.300 -0.082 0.000 1.252 155 P CA -0.293 62.763 63.100 -0.073 0.000 0.802 155 P CB 1.334 32.933 31.700 -0.169 0.000 1.035 156 V N -0.218 119.626 119.914 -0.117 0.000 2.872 156 V HA 0.258 4.378 4.120 0.000 0.000 0.307 156 V C 0.747 176.615 176.094 -0.377 0.000 1.072 156 V CA -0.474 61.738 62.300 -0.146 0.000 1.148 156 V CB -0.196 31.507 31.823 -0.200 0.000 0.954 156 V HN 0.854 nan 8.190 nan 0.000 0.490 157 R N 2.198 122.446 120.500 -0.421 0.000 2.719 157 R HA 0.580 4.920 4.340 0.000 0.000 0.233 157 R C -0.083 175.867 176.300 -0.583 0.000 1.257 157 R CA -0.659 55.265 56.100 -0.294 0.000 1.109 157 R CB 0.283 30.527 30.300 -0.093 0.000 1.447 157 R HN 0.612 nan 8.270 nan 0.000 0.537 158 T N 1.594 116.021 114.554 -0.213 0.000 2.817 158 T HA 0.127 4.477 4.350 0.000 0.000 0.295 158 T C -0.867 173.660 174.700 -0.288 0.000 0.958 158 T CA 0.484 62.410 62.100 -0.291 0.000 1.157 158 T CB -0.205 68.558 68.868 -0.174 0.000 0.898 158 T HN 0.242 nan 8.240 nan 0.000 0.536 162 E N 0.000 120.396 120.200 0.326 0.000 2.586 162 E HA -0.181 4.169 4.350 0.000 0.000 0.259 162 E C 0.245 176.865 176.600 0.034 0.000 1.107 162 E CA 0.678 57.108 56.400 0.051 0.000 0.754 162 E CB -1.514 28.117 29.700 -0.115 0.000 1.335 162 E HN 0.384 nan 8.360 nan 0.000 0.411 163 V N -3.078 116.853 119.914 0.028 0.000 3.441 163 V HA 0.443 4.563 4.120 0.000 0.000 0.300 163 V C 1.084 177.176 176.094 -0.003 0.000 1.091 163 V CA -0.421 61.886 62.300 0.011 0.000 1.099 163 V CB 1.370 33.197 31.823 0.007 0.000 1.138 163 V HN 0.258 nan 8.190 nan 0.000 0.471 164 V N -0.518 119.416 119.914 0.033 0.000 3.456 164 V HA -0.175 3.945 4.120 0.000 0.000 0.495 164 V C 0.383 176.537 176.094 0.101 0.000 0.682 164 V CA 0.627 62.976 62.300 0.081 0.000 2.042 164 V CB -2.137 29.750 31.823 0.106 0.000 2.479 164 V HN 1.376 nan 8.190 nan 0.000 0.506 165 T N 6.194 120.825 114.554 0.128 0.000 2.891 165 T HA 0.112 4.462 4.350 0.000 0.000 0.296 165 T C 1.196 176.009 174.700 0.188 0.000 1.025 165 T CA 0.650 62.826 62.100 0.127 0.000 1.149 165 T CB 0.567 69.523 68.868 0.146 0.000 1.007 165 T HN 0.999 nan 8.240 nan 0.000 0.528 166 L N 4.423 125.706 121.223 0.100 0.000 2.040 166 L HA -0.196 4.144 4.340 0.000 0.000 0.228 166 L C 1.902 178.938 176.870 0.277 0.000 1.092 166 L CA 2.183 57.111 54.840 0.147 0.000 0.805 166 L CB -0.724 41.409 42.059 0.123 0.000 0.905 166 L HN 0.788 nan 8.230 nan 0.000 0.443 167 W N -1.078 120.211 121.300 -0.018 0.000 2.341 167 W HA -0.198 4.462 4.660 0.000 0.000 0.283 167 W C 2.083 178.403 176.519 -0.332 0.000 1.215 167 W CA 1.141 58.343 57.345 -0.239 0.000 1.211 167 W CB -1.119 28.035 29.460 -0.509 0.000 1.131 167 W HN 0.347 nan 8.180 nan 0.000 0.552 168 Y N -1.239 119.317 120.300 0.427 0.000 2.531 168 Y HA 0.263 4.813 4.550 0.000 0.000 0.249 168 Y C 1.238 177.392 175.900 0.423 0.000 1.168 168 Y CA -0.730 57.614 58.100 0.406 0.000 1.226 168 Y CB -0.389 38.236 38.460 0.275 0.000 1.177 168 Y HN -0.338 nan 8.280 nan 0.000 0.527 169 R N 1.865 122.584 120.500 0.365 0.000 2.389 169 R HA 0.524 4.864 4.340 0.000 0.000 0.295 169 R C 0.178 176.414 176.300 -0.107 0.000 1.075 169 R CA -0.131 56.054 56.100 0.142 0.000 1.005 169 R CB 0.436 30.775 30.300 0.065 0.000 0.987 169 R HN 0.221 nan 8.270 nan 0.000 0.452 170 A N 6.250 128.851 122.820 -0.365 0.000 2.386 170 A HA 0.248 4.568 4.320 0.000 0.000 0.248 170 A C -1.564 175.600 177.584 -0.700 0.000 1.082 170 A CA -1.366 50.065 52.037 -1.012 0.000 0.789 170 A CB 0.161 18.826 19.000 -0.558 0.000 1.025 170 A HN 0.748 nan 8.150 nan 0.000 0.490 171 P HA -0.233 nan 4.420 nan 0.000 0.216 171 P C 1.080 178.341 177.300 -0.064 0.000 1.150 171 P CA 1.708 64.605 63.100 -0.338 0.000 0.837 171 P CB -0.019 31.573 31.700 -0.180 0.000 0.786 172 E N 0.059 120.227 120.200 -0.053 0.000 2.204 172 E HA -0.147 4.203 4.350 0.000 0.000 0.195 172 E C 1.808 178.442 176.600 0.056 0.000 0.990 172 E CA 1.123 57.609 56.400 0.142 0.000 0.821 172 E CB -0.779 28.991 29.700 0.117 0.000 0.750 172 E HN 0.200 nan 8.360 nan 0.000 0.477 173 I N 1.165 121.700 120.570 -0.060 0.000 2.406 173 I HA -0.092 4.078 4.170 0.000 0.000 0.249 173 I C 2.684 178.835 176.117 0.056 0.000 1.122 173 I CA 0.513 61.784 61.300 -0.048 0.000 1.431 173 I CB -1.050 36.857 38.000 -0.154 0.000 1.087 173 I HN 0.087 nan 8.210 nan 0.000 0.424 174 L N 0.246 121.462 121.223 -0.011 0.000 2.093 174 L HA -0.135 4.205 4.340 0.000 0.000 0.208 174 L C 2.291 179.189 176.870 0.045 0.000 1.085 174 L CA 1.169 56.004 54.840 -0.009 0.000 0.755 174 L CB -0.367 41.640 42.059 -0.087 0.000 0.904 174 L HN 0.173 nan 8.230 nan 0.000 0.435 175 L N -0.442 120.829 121.223 0.080 0.000 2.599 175 L HA 0.153 4.493 4.340 0.000 0.000 0.230 175 L C 1.188 178.133 176.870 0.124 0.000 1.141 175 L CA 0.361 55.268 54.840 0.111 0.000 0.877 175 L CB -0.573 41.575 42.059 0.149 0.000 1.009 175 L HN 0.402 nan 8.230 nan 0.000 0.447 176 G N 0.062 108.965 108.800 0.172 0.000 2.298 176 G HA2 -0.257 3.703 3.960 0.000 0.000 0.287 176 G HA3 -0.257 3.703 3.960 0.000 0.000 0.287 176 G C 0.184 175.059 174.900 -0.041 0.000 1.075 176 G CA -0.131 45.070 45.100 0.167 0.000 0.960 176 G HN 0.308 nan 8.290 nan 0.000 0.502 177 C N -0.211 119.074 119.300 -0.025 0.000 2.676 177 C HA 0.280 4.740 4.460 0.000 0.000 0.416 177 C C 2.290 177.199 174.990 -0.134 0.000 1.299 177 C CA 0.411 59.414 59.018 -0.025 0.000 2.048 177 C CB 1.200 29.007 27.740 0.112 0.000 2.713 177 C HN 0.761 nan 8.230 nan 0.000 0.624 178 K N 0.618 120.890 120.400 -0.212 0.000 2.032 178 K HA -0.118 4.202 4.320 0.000 0.000 0.209 178 K C -0.375 175.929 176.600 -0.494 0.000 1.048 178 K CA 1.665 57.682 56.287 -0.449 0.000 0.927 178 K CB -0.017 32.062 32.500 -0.703 0.000 0.712 178 K HN 0.709 nan 8.250 nan 0.000 0.441 179 Y N -0.473 119.787 120.300 -0.066 0.000 2.429 179 Y HA 0.302 4.852 4.550 0.000 0.000 0.342 179 Y C -0.547 175.351 175.900 -0.004 0.000 1.004 179 Y CA -1.367 56.653 58.100 -0.133 0.000 1.075 179 Y CB 1.459 39.839 38.460 -0.133 0.000 1.214 179 Y HN 0.041 nan 8.280 nan 0.000 0.455 180 Y N -0.947 119.390 120.300 0.061 0.000 2.588 180 Y HA 0.868 5.418 4.550 0.000 0.000 0.343 180 Y C -0.536 175.362 175.900 -0.002 0.000 1.065 180 Y CA -1.104 57.013 58.100 0.029 0.000 1.038 180 Y CB 1.881 40.358 38.460 0.029 0.000 1.297 180 Y HN 0.568 nan 8.280 nan 0.000 0.467 181 S N -0.678 115.103 115.700 0.134 0.000 3.576 181 S HA 0.229 4.699 4.470 0.000 0.000 0.321 181 S C 0.870 175.375 174.600 -0.157 0.000 1.174 181 S CA 0.017 58.136 58.200 -0.134 0.000 1.102 181 S CB 0.409 63.432 63.200 -0.294 0.000 1.467 181 S HN 1.183 nan 8.310 nan 0.000 0.701 182 T N 0.776 115.069 114.554 -0.434 0.000 2.897 182 T HA 0.032 4.382 4.350 0.000 0.000 0.271 182 T C 1.694 176.320 174.700 -0.123 0.000 1.084 182 T CA 1.599 63.359 62.100 -0.567 0.000 1.123 182 T CB -0.812 67.500 68.868 -0.928 0.000 0.865 182 T HN 0.765 nan 8.240 nan 0.000 0.496 183 A N 1.675 124.470 122.820 -0.040 0.000 2.067 183 A HA 0.138 4.458 4.320 0.000 0.000 0.219 183 A C 2.663 180.335 177.584 0.146 0.000 1.158 183 A CA 1.410 53.486 52.037 0.065 0.000 0.661 183 A CB -0.967 18.046 19.000 0.021 0.000 0.801 183 A HN 0.803 nan 8.150 nan 0.000 0.452 184 V N -1.944 118.047 119.914 0.127 0.000 2.427 184 V HA -0.189 3.931 4.120 0.000 0.000 0.248 184 V C 1.690 177.928 176.094 0.240 0.000 1.051 184 V CA 2.453 64.843 62.300 0.150 0.000 1.048 184 V CB -0.746 31.110 31.823 0.055 0.000 0.666 184 V HN 0.382 nan 8.190 nan 0.000 0.456 185 D N 0.437 120.987 120.400 0.249 0.000 2.149 185 D HA -0.032 4.609 4.640 0.000 0.000 0.201 185 D C 2.228 178.674 176.300 0.243 0.000 0.972 185 D CA 1.358 55.515 54.000 0.262 0.000 0.835 185 D CB -0.076 40.934 40.800 0.350 0.000 0.966 185 D HN 0.412 nan 8.370 nan 0.000 0.476 186 I N 0.510 121.240 120.570 0.267 0.000 2.226 186 I HA -0.224 3.946 4.170 0.000 0.000 0.245 186 I C 2.380 178.639 176.117 0.237 0.000 1.100 186 I CA 0.739 62.168 61.300 0.215 0.000 1.374 186 I CB -0.936 37.183 38.000 0.199 0.000 1.057 186 I HN 0.285 nan 8.210 nan 0.000 0.413 187 W N 2.120 123.491 121.300 0.119 0.000 2.317 187 W HA -0.290 4.370 4.660 0.000 0.000 0.318 187 W C 2.626 179.257 176.519 0.185 0.000 1.227 187 W CA 2.195 59.626 57.345 0.142 0.000 1.269 187 W CB -0.397 29.139 29.460 0.128 0.000 1.155 187 W HN 0.110 nan 8.180 nan 0.000 0.484 188 S N 1.354 117.298 115.700 0.406 0.000 2.365 188 S HA -0.242 4.228 4.470 0.000 0.000 0.225 188 S C 1.965 176.671 174.600 0.178 0.000 1.039 188 S CA 1.727 60.129 58.200 0.336 0.000 1.033 188 S CB -0.958 62.404 63.200 0.271 0.000 0.887 188 S HN 0.293 nan 8.310 nan 0.000 0.447 189 L N 0.915 122.203 121.223 0.108 0.000 2.131 189 L HA -0.119 4.221 4.340 0.000 0.000 0.210 189 L C 2.649 179.572 176.870 0.087 0.000 1.092 189 L CA 1.168 56.048 54.840 0.066 0.000 0.759 189 L CB -1.111 40.968 42.059 0.033 0.000 0.903 189 L HN 0.462 nan 8.230 nan 0.000 0.435 190 G N -0.759 108.060 108.800 0.033 0.000 2.433 190 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 190 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 190 G C 1.626 176.498 174.900 -0.048 0.000 1.186 190 G CA 0.930 46.017 45.100 -0.022 0.000 0.779 190 G HN 0.426 nan 8.290 nan 0.000 0.543 191 C N 0.454 119.686 119.300 -0.112 0.000 2.401 191 C HA -0.051 4.409 4.460 0.000 0.000 0.276 191 C C 2.854 177.914 174.990 0.117 0.000 1.233 191 C CA 0.672 59.669 59.018 -0.035 0.000 1.753 191 C CB -1.101 26.720 27.740 0.135 0.000 2.029 191 C HN 0.472 nan 8.230 nan 0.000 0.478 192 I N -0.147 120.544 120.570 0.203 0.000 2.315 192 I HA -0.181 3.989 4.170 0.000 0.000 0.248 192 I C 2.421 178.670 176.117 0.219 0.000 1.117 192 I CA 1.306 62.723 61.300 0.196 0.000 1.404 192 I CB -0.503 37.560 38.000 0.106 0.000 1.071 192 I HN 0.245 nan 8.210 nan 0.000 0.419 193 F N 2.148 122.107 119.950 0.016 0.000 2.075 193 F HA -0.224 4.303 4.527 0.000 0.000 0.297 193 F C 2.493 178.279 175.800 -0.024 0.000 1.113 193 F CA 1.350 59.353 58.000 0.004 0.000 1.218 193 F CB -0.928 38.043 39.000 -0.049 0.000 0.984 193 F HN 0.036 nan 8.300 nan 0.000 0.472 194 A N -0.159 122.568 122.820 -0.155 0.000 1.908 194 A HA -0.271 4.049 4.320 0.000 0.000 0.218 194 A C 2.285 179.774 177.584 -0.159 0.000 1.181 194 A CA 1.923 53.786 52.037 -0.291 0.000 0.627 194 A CB -1.079 17.740 19.000 -0.301 0.000 0.818 194 A HN 0.580 nan 8.150 nan 0.000 0.445 195 E N -0.812 119.361 120.200 -0.044 0.000 2.106 195 E HA -0.133 4.217 4.350 0.000 0.000 0.192 195 E C 2.036 178.670 176.600 0.057 0.000 0.984 195 E CA 1.036 57.445 56.400 0.014 0.000 0.806 195 E CB -0.174 29.593 29.700 0.112 0.000 0.750 195 E HN 0.653 nan 8.360 nan 0.000 0.458 196 M N -0.016 119.654 119.600 0.117 0.000 2.213 196 M HA -0.152 4.328 4.480 0.000 0.000 0.263 196 M C 2.140 178.499 176.300 0.098 0.000 1.062 196 M CA 0.880 56.280 55.300 0.168 0.000 1.105 196 M CB 0.093 32.865 32.600 0.287 0.000 1.385 196 M HN 0.108 nan 8.290 nan 0.000 0.417 197 V N -0.199 119.724 119.914 0.015 0.000 2.283 197 V HA -0.191 3.929 4.120 0.000 0.000 0.243 197 V C 2.491 178.559 176.094 -0.044 0.000 1.039 197 V CA 2.298 64.576 62.300 -0.037 0.000 1.016 197 V CB -1.135 30.596 31.823 -0.153 0.000 0.650 197 V HN 0.591 nan 8.190 nan 0.000 0.449 198 T N -2.722 111.792 114.554 -0.067 0.000 3.065 198 T HA 0.036 4.386 4.350 0.000 0.000 0.252 198 T C 1.110 175.785 174.700 -0.042 0.000 1.099 198 T CA 0.258 62.318 62.100 -0.066 0.000 1.063 198 T CB -0.149 68.659 68.868 -0.100 0.000 0.948 198 T HN 0.442 nan 8.240 nan 0.000 0.506 199 R N 0.902 121.392 120.500 -0.017 0.000 3.758 199 R HA -0.168 4.172 4.340 0.000 0.000 0.299 199 R C -0.555 175.745 176.300 0.001 0.000 1.182 199 R CA 0.951 57.054 56.100 0.004 0.000 0.809 199 R CB -2.041 28.253 30.300 -0.011 0.000 1.249 199 R HN 0.672 nan 8.270 nan 0.000 0.497 200 R N -0.694 119.791 120.500 -0.025 0.000 2.725 200 R HA 0.753 5.093 4.340 0.000 0.000 0.277 200 R C -0.516 175.735 176.300 -0.083 0.000 0.987 200 R CA -0.653 55.423 56.100 -0.041 0.000 0.901 200 R CB 1.418 31.672 30.300 -0.076 0.000 1.207 200 R HN 0.077 nan 8.270 nan 0.000 0.463 201 A N 1.875 124.635 122.820 -0.099 0.000 2.561 201 A HA 0.016 4.336 4.320 0.000 0.000 0.234 201 A C 0.863 178.232 177.584 -0.359 0.000 1.055 201 A CA -0.291 51.625 52.037 -0.202 0.000 0.756 201 A CB 0.155 18.916 19.000 -0.399 0.000 0.986 201 A HN 0.803 nan 8.150 nan 0.000 0.505 202 L N 1.622 122.585 121.223 -0.433 0.000 2.095 202 L HA 0.244 4.584 4.340 0.000 0.000 0.204 202 L C 0.056 176.419 176.870 -0.845 0.000 1.080 202 L CA 1.675 56.098 54.840 -0.694 0.000 0.759 202 L CB -0.151 41.370 42.059 -0.897 0.000 0.914 202 L HN 0.579 nan 8.230 nan 0.000 0.439 203 F N 1.305 121.075 119.950 -0.300 0.000 2.550 203 F HA 0.425 4.952 4.527 0.000 0.000 0.348 203 F C -2.189 173.248 175.800 -0.605 0.000 1.219 203 F CA -2.789 55.034 58.000 -0.294 0.000 1.203 203 F CB 0.306 39.249 39.000 -0.095 0.000 1.436 203 F HN -0.014 nan 8.300 nan 0.000 0.541 204 P HA 0.175 nan 4.420 nan 0.000 0.225 204 P C 0.592 177.529 177.300 -0.604 0.000 1.813 204 P CA 0.165 62.346 63.100 -1.532 0.000 1.013 204 P CB 0.452 31.333 31.700 -1.365 0.000 1.961 205 G N 1.815 110.468 108.800 -0.245 0.000 2.483 205 G HA2 0.184 4.144 3.960 0.000 0.000 0.248 205 G HA3 0.184 4.144 3.960 0.000 0.000 0.248 205 G C 0.127 175.168 174.900 0.235 0.000 1.248 205 G CA -0.456 44.667 45.100 0.037 0.000 0.838 205 G HN 0.260 nan 8.290 nan 0.000 0.566 206 D N -1.508 118.971 120.400 0.132 0.000 2.440 206 D HA 0.235 4.875 4.640 0.000 0.000 0.216 206 D C 0.747 177.081 176.300 0.056 0.000 1.150 206 D CA 0.145 54.228 54.000 0.139 0.000 0.832 206 D CB 0.565 41.430 40.800 0.108 0.000 0.992 206 D HN 0.478 nan 8.370 nan 0.000 0.502 207 S N -1.657 114.054 115.700 0.019 0.000 2.615 207 S HA 0.293 4.763 4.470 0.000 0.000 0.269 207 S C 0.388 174.948 174.600 -0.066 0.000 1.161 207 S CA -0.905 57.274 58.200 -0.036 0.000 0.817 207 S CB 1.683 64.837 63.200 -0.077 0.000 1.131 207 S HN -0.140 nan 8.310 nan 0.000 0.467 208 E N 0.004 120.150 120.200 -0.091 0.000 2.110 208 E HA -0.103 4.247 4.350 0.000 0.000 0.193 208 E C 1.621 178.099 176.600 -0.204 0.000 0.988 208 E CA 1.378 57.709 56.400 -0.115 0.000 0.804 208 E CB -0.115 29.520 29.700 -0.109 0.000 0.745 208 E HN 0.616 nan 8.360 nan 0.000 0.458 209 I N 0.809 121.206 120.570 -0.289 0.000 2.286 209 I HA -0.232 3.938 4.170 0.000 0.000 0.245 209 I C 2.015 177.715 176.117 -0.695 0.000 1.104 209 I CA 1.535 62.507 61.300 -0.547 0.000 1.397 209 I CB -0.074 37.572 38.000 -0.590 0.000 1.072 209 I HN 0.037 nan 8.210 nan 0.000 0.417 210 D N 0.428 120.579 120.400 -0.415 0.000 2.117 210 D HA -0.308 4.332 4.640 0.000 0.000 0.197 210 D C 2.136 178.358 176.300 -0.131 0.000 0.987 210 D CA 1.455 55.308 54.000 -0.246 0.000 0.829 210 D CB -0.011 40.722 40.800 -0.113 0.000 0.961 210 D HN 0.305 nan 8.370 nan 0.000 0.460 211 Q N -0.240 119.488 119.800 -0.120 0.000 2.061 211 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 211 Q C 2.107 178.018 176.000 -0.149 0.000 0.984 211 Q CA 1.296 57.052 55.803 -0.078 0.000 0.846 211 Q CB -0.630 28.085 28.738 -0.039 0.000 0.902 211 Q HN 0.416 nan 8.270 nan 0.000 0.421 212 L N -0.724 120.369 121.223 -0.217 0.000 2.056 212 L HA -0.096 4.244 4.340 0.000 0.000 0.207 212 L C 1.825 178.644 176.870 -0.084 0.000 1.078 212 L CA 1.348 56.005 54.840 -0.305 0.000 0.749 212 L CB -0.420 41.459 42.059 -0.301 0.000 0.901 212 L HN 0.243 nan 8.230 nan 0.000 0.433 213 F N -0.050 119.849 119.950 -0.085 0.000 2.186 213 F HA -0.106 4.421 4.527 0.000 0.000 0.299 213 F C 2.630 178.530 175.800 0.168 0.000 1.090 213 F CA 0.957 59.076 58.000 0.198 0.000 1.307 213 F CB -1.060 38.034 39.000 0.157 0.000 1.019 213 F HN 0.080 nan 8.300 nan 0.000 0.489 214 R N 0.133 120.771 120.500 0.229 0.000 2.081 214 R HA -0.126 4.214 4.340 0.000 0.000 0.235 214 R C 2.250 178.603 176.300 0.088 0.000 1.131 214 R CA 1.433 57.640 56.100 0.178 0.000 0.960 214 R CB -0.480 29.916 30.300 0.160 0.000 0.856 214 R HN 0.271 nan 8.270 nan 0.000 0.436 215 I N -0.257 120.168 120.570 -0.242 0.000 2.353 215 I HA -0.227 3.943 4.170 0.000 0.000 0.248 215 I C 1.684 177.939 176.117 0.229 0.000 1.119 215 I CA 0.951 61.984 61.300 -0.444 0.000 1.417 215 I CB -0.173 37.522 38.000 -0.508 0.000 1.078 215 I HN 0.032 nan 8.210 nan 0.000 0.421 216 F N 1.619 121.777 119.950 0.345 0.000 2.146 216 F HA -0.133 4.394 4.527 0.000 0.000 0.298 216 F C 2.690 178.758 175.800 0.447 0.000 1.096 216 F CA 1.244 59.543 58.000 0.499 0.000 1.275 216 F CB -0.974 38.442 39.000 0.694 0.000 1.008 216 F HN 0.121 nan 8.300 nan 0.000 0.480 217 R N -0.749 120.041 120.500 0.484 0.000 2.237 217 R HA -0.070 4.270 4.340 0.000 0.000 0.219 217 R C 1.291 177.719 176.300 0.214 0.000 1.080 217 R CA 1.800 58.054 56.100 0.257 0.000 0.995 217 R CB -1.059 29.328 30.300 0.146 0.000 0.875 217 R HN 0.135 nan 8.270 nan 0.000 0.462 218 T N 0.482 115.193 114.554 0.261 0.000 3.033 218 T HA 0.228 4.578 4.350 0.000 0.000 0.248 218 T C 1.460 176.199 174.700 0.065 0.000 1.040 218 T CA 0.517 62.718 62.100 0.167 0.000 1.133 218 T CB 0.231 69.299 68.868 0.334 0.000 0.895 218 T HN 0.168 nan 8.240 nan 0.000 0.465 219 L N -0.273 121.068 121.223 0.197 0.000 2.920 219 L HA 0.520 4.861 4.340 0.000 0.000 0.257 219 L C 1.375 178.428 176.870 0.304 0.000 1.150 219 L CA -0.179 54.730 54.840 0.114 0.000 0.959 219 L CB 0.277 42.330 42.059 -0.009 0.000 1.321 219 L HN 0.451 nan 8.230 nan 0.000 0.555 220 G N 0.510 109.570 108.800 0.433 0.000 2.395 220 G HA2 -0.104 3.856 3.960 0.000 0.000 0.201 220 G HA3 -0.104 3.856 3.960 0.000 0.000 0.201 220 G C -0.468 174.589 174.900 0.262 0.000 1.206 220 G CA -0.186 45.136 45.100 0.370 0.000 1.210 220 G HN -0.031 nan 8.290 nan 0.000 0.557 221 T N 2.641 117.146 114.554 -0.083 0.000 3.291 221 T HA 0.564 4.914 4.350 0.000 0.000 0.344 221 T C -3.059 171.299 174.700 -0.570 0.000 1.293 221 T CA -0.209 61.447 62.100 -0.739 0.000 1.108 221 T CB 2.864 70.889 68.868 -1.405 0.000 1.231 221 T HN 0.607 nan 8.240 nan 0.000 0.474 222 P HA 0.081 nan 4.420 nan 0.000 0.257 222 P C -0.368 176.850 177.300 -0.137 0.000 1.227 222 P CA 0.126 63.129 63.100 -0.162 0.000 0.981 222 P CB 0.037 31.830 31.700 0.155 0.000 1.044 223 D N 2.763 123.111 120.400 -0.087 0.000 2.432 223 D HA 0.086 4.726 4.640 0.000 0.000 0.258 223 D C 0.687 176.975 176.300 -0.020 0.000 1.146 223 D CA -0.544 53.400 54.000 -0.095 0.000 1.015 223 D CB 1.404 42.138 40.800 -0.110 0.000 1.107 223 D HN 0.137 nan 8.370 nan 0.000 0.529 224 E N -0.319 119.852 120.200 -0.048 0.000 2.333 224 E HA -0.075 4.275 4.350 0.000 0.000 0.198 224 E C 1.655 178.274 176.600 0.032 0.000 1.007 224 E CA 0.322 56.703 56.400 -0.032 0.000 0.845 224 E CB 0.130 29.794 29.700 -0.060 0.000 0.766 224 E HN 0.320 nan 8.360 nan 0.000 0.507 225 V N 0.030 119.973 119.914 0.048 0.000 2.426 225 V HA -0.078 4.042 4.120 0.000 0.000 0.242 225 V C 2.122 178.300 176.094 0.140 0.000 1.036 225 V CA 0.868 63.214 62.300 0.077 0.000 1.044 225 V CB 0.407 32.263 31.823 0.055 0.000 0.688 225 V HN 0.063 nan 8.190 nan 0.000 0.462 226 V N -0.799 119.221 119.914 0.176 0.000 2.951 226 V HA 0.033 4.153 4.120 0.000 0.000 0.255 226 V C 0.264 176.599 176.094 0.401 0.000 1.088 226 V CA 0.929 63.395 62.300 0.276 0.000 1.109 226 V CB 0.336 32.318 31.823 0.264 0.000 0.724 226 V HN 0.692 nan 8.190 nan 0.000 0.471 227 W N 1.819 123.180 121.300 0.103 0.000 2.822 227 W HA 0.471 5.131 4.660 0.000 0.000 0.317 227 W C -3.219 173.312 176.519 0.019 0.000 1.033 227 W CA -3.220 54.174 57.345 0.082 0.000 1.252 227 W CB 1.017 30.537 29.460 0.101 0.000 1.186 227 W HN 0.009 nan 8.180 nan 0.000 0.383 228 P HA 0.344 nan 4.420 nan 0.000 0.271 228 P C 0.450 177.665 177.300 -0.141 0.000 1.220 228 P CA 1.123 64.251 63.100 0.047 0.000 0.768 228 P CB 0.835 32.593 31.700 0.097 0.000 0.848 229 G N 2.255 110.910 108.800 -0.242 0.000 2.401 229 G HA2 -0.140 3.820 3.960 0.000 0.000 0.283 229 G HA3 -0.140 3.820 3.960 0.000 0.000 0.283 229 G C 0.464 174.999 174.900 -0.608 0.000 1.117 229 G CA 0.028 44.928 45.100 -0.333 0.000 1.051 229 G HN 0.465 nan 8.290 nan 0.000 0.510 230 V N -2.611 116.903 119.914 -0.667 0.000 2.795 230 V HA 0.089 4.209 4.120 0.000 0.000 0.243 230 V C 2.654 178.131 176.094 -1.028 0.000 1.069 230 V CA 2.245 64.040 62.300 -0.841 0.000 1.089 230 V CB -0.838 30.603 31.823 -0.636 0.000 0.756 230 V HN 0.708 nan 8.190 nan 0.000 0.471 231 T N 0.651 114.595 114.554 -1.015 0.000 2.720 231 T HA -0.126 4.224 4.350 0.000 0.000 0.268 231 T C 1.326 175.588 174.700 -0.730 0.000 1.037 231 T CA 1.646 63.015 62.100 -1.218 0.000 1.144 231 T CB -0.852 67.686 68.868 -0.550 0.000 0.864 231 T HN 0.526 nan 8.240 nan 0.000 0.444 232 S N 2.283 117.706 115.700 -0.460 0.000 3.919 232 S HA 0.548 5.018 4.470 0.000 0.000 0.245 232 S C -0.438 174.021 174.600 -0.234 0.000 1.344 232 S CA -0.431 57.608 58.200 -0.268 0.000 0.896 232 S CB -0.552 62.529 63.200 -0.198 0.000 1.557 232 S HN 0.271 nan 8.310 nan 0.000 0.468 233 M N 2.443 121.935 119.600 -0.181 0.000 2.322 233 M HA 0.409 4.889 4.480 0.000 0.000 0.286 233 M C -2.416 173.893 176.300 0.014 0.000 1.111 233 M CA -2.050 53.200 55.300 -0.082 0.000 0.941 233 M CB 1.888 34.440 32.600 -0.080 0.000 1.671 233 M HN -0.045 nan 8.290 nan 0.000 0.470 234 P HA -0.035 nan 4.420 nan 0.000 0.223 234 P C -0.176 177.160 177.300 0.061 0.000 1.144 234 P CA 1.297 64.418 63.100 0.035 0.000 0.783 234 P CB 0.326 32.047 31.700 0.034 0.000 0.771 235 D N -3.797 116.653 120.400 0.084 0.000 2.474 235 D HA 0.020 4.660 4.640 0.000 0.000 0.213 235 D C 0.140 176.502 176.300 0.104 0.000 1.120 235 D CA -0.262 53.784 54.000 0.076 0.000 0.836 235 D CB 0.017 40.855 40.800 0.063 0.000 1.019 235 D HN 0.179 nan 8.370 nan 0.000 0.507 236 Y N 3.241 123.542 120.300 0.001 0.000 2.569 236 Y HA 0.062 4.612 4.550 0.000 0.000 0.332 236 Y C -0.011 175.901 175.900 0.020 0.000 1.120 236 Y CA -0.090 58.018 58.100 0.013 0.000 1.416 236 Y CB 0.350 38.789 38.460 -0.035 0.000 1.210 236 Y HN -0.423 nan 8.280 nan 0.000 0.528 237 K N 8.846 129.084 120.400 -0.269 0.000 2.206 237 K HA 0.260 4.580 4.320 0.000 0.000 0.264 237 K C -2.341 174.084 176.600 -0.291 0.000 0.967 237 K CA -1.922 54.266 56.287 -0.165 0.000 0.844 237 K CB 1.516 33.971 32.500 -0.075 0.000 1.099 237 K HN 0.493 nan 8.250 nan 0.000 0.441 238 P HA 0.013 nan 4.420 nan 0.000 0.254 238 P C -0.224 177.078 177.300 0.003 0.000 1.631 238 P CA 0.084 63.173 63.100 -0.018 0.000 0.861 238 P CB -0.291 31.462 31.700 0.088 0.000 1.663 239 S N -2.393 113.316 115.700 0.016 0.000 2.740 239 S HA 0.383 4.853 4.470 0.000 0.000 0.244 239 S C 0.025 174.758 174.600 0.222 0.000 1.101 239 S CA -0.503 57.751 58.200 0.090 0.000 1.123 239 S CB -0.624 62.627 63.200 0.086 0.000 1.012 239 S HN 0.041 nan 8.310 nan 0.000 0.491 240 F N 1.111 121.024 119.950 -0.062 0.000 1.806 240 F HA 0.417 4.944 4.527 0.000 0.000 0.245 240 F C -2.410 173.388 175.800 -0.003 0.000 1.158 240 F CA -0.259 57.740 58.000 -0.001 0.000 1.289 240 F CB -0.480 38.496 39.000 -0.040 0.000 1.718 240 F HN 0.089 nan 8.300 nan 0.000 0.480 241 P HA 0.187 nan 4.420 nan 0.000 0.273 241 P C -0.534 175.953 177.300 -1.355 0.000 1.258 241 P CA 0.506 63.086 63.100 -0.868 0.000 0.802 241 P CB 0.470 31.905 31.700 -0.442 0.000 1.040 242 K N -3.106 116.426 120.400 -1.447 0.000 6.689 242 K HA -0.136 4.184 4.320 0.000 0.000 0.401 242 K C 0.848 176.663 176.600 -1.308 0.000 1.689 242 K CA 0.896 56.514 56.287 -1.114 0.000 0.976 242 K CB -2.221 29.914 32.500 -0.608 0.000 1.192 242 K HN 1.009 nan 8.250 nan 0.000 0.408 243 W N -1.010 120.184 121.300 -0.176 0.000 1.647 243 W HA -0.210 4.450 4.660 0.000 0.000 0.222 243 W C 0.735 177.190 176.519 -0.108 0.000 0.792 243 W CA 1.841 59.097 57.345 -0.147 0.000 1.039 243 W CB -2.141 27.206 29.460 -0.189 0.000 0.999 243 W HN 1.891 nan 8.180 nan 0.000 0.571 244 A N 1.042 124.229 122.820 0.612 0.000 6.338 244 A HA 0.128 4.448 4.320 0.000 0.000 0.226 244 A C 0.095 177.775 177.584 0.161 0.000 2.343 244 A CA 3.529 55.782 52.037 0.360 0.000 0.694 244 A CB -1.458 17.799 19.000 0.428 0.000 0.874 244 A HN 2.301 nan 8.150 nan 0.000 0.351 245 R N -1.074 119.494 120.500 0.113 0.000 3.263 245 R HA 0.659 4.999 4.340 0.000 0.000 0.262 245 R C -0.565 175.748 176.300 0.021 0.000 0.996 245 R CA 0.349 56.482 56.100 0.054 0.000 0.858 245 R CB -0.852 29.462 30.300 0.024 0.000 1.538 245 R HN 2.099 nan 8.270 nan 0.000 0.419 246 Q N 1.351 121.149 119.800 -0.003 0.000 2.857 246 Q HA -0.174 4.166 4.340 0.000 0.000 0.120 246 Q C -1.129 174.835 176.000 -0.060 0.000 1.512 246 Q CA 1.475 57.256 55.803 -0.037 0.000 0.484 246 Q CB -0.785 27.913 28.738 -0.065 0.000 0.656 246 Q HN 0.678 nan 8.270 nan 0.000 0.318 247 D N 1.175 121.570 120.400 -0.009 0.000 2.400 247 D HA 0.092 4.732 4.640 0.000 0.000 0.238 247 D C -0.329 175.977 176.300 0.010 0.000 1.157 247 D CA -0.280 53.749 54.000 0.047 0.000 0.889 247 D CB 0.383 41.230 40.800 0.080 0.000 1.199 247 D HN 0.279 nan 8.370 nan 0.000 0.436 248 F N 1.074 121.010 119.950 -0.023 0.000 2.495 248 F HA 0.128 4.655 4.527 0.000 0.000 0.339 248 F C 1.508 177.276 175.800 -0.053 0.000 1.226 248 F CA 0.760 58.731 58.000 -0.049 0.000 0.998 248 F CB -0.489 38.472 39.000 -0.064 0.000 1.180 248 F HN 0.549 nan 8.300 nan 0.000 0.611 249 S N -0.154 115.554 115.700 0.014 0.000 3.299 249 S HA 0.016 4.486 4.470 0.000 0.000 0.213 249 S C 1.339 175.910 174.600 -0.047 0.000 0.997 249 S CA -0.592 57.606 58.200 -0.004 0.000 1.189 249 S CB 0.121 63.326 63.200 0.008 0.000 1.106 249 S HN 0.273 nan 8.310 nan 0.000 0.403 250 K N 2.006 122.364 120.400 -0.071 0.000 2.305 250 K HA 0.346 4.666 4.320 0.000 0.000 0.199 250 K C 2.004 178.537 176.600 -0.112 0.000 1.047 250 K CA 1.014 57.254 56.287 -0.080 0.000 0.976 250 K CB -0.457 32.001 32.500 -0.070 0.000 0.765 250 K HN 0.377 nan 8.250 nan 0.000 0.474 251 V N 1.348 121.166 119.914 -0.160 0.000 2.233 251 V HA -0.144 3.976 4.120 0.000 0.000 0.247 251 V C 1.280 177.270 176.094 -0.174 0.000 1.050 251 V CA 1.264 63.443 62.300 -0.201 0.000 1.010 251 V CB -0.236 31.392 31.823 -0.326 0.000 0.637 251 V HN -0.064 nan 8.190 nan 0.000 0.444 252 V N 1.022 120.848 119.914 -0.146 0.000 2.380 252 V HA 0.266 4.386 4.120 0.000 0.000 0.272 252 V C -1.706 174.321 176.094 -0.113 0.000 1.011 252 V CA -0.993 61.214 62.300 -0.154 0.000 0.826 252 V CB 1.143 32.836 31.823 -0.218 0.000 1.040 252 V HN 0.279 nan 8.190 nan 0.000 0.441 253 P HA -0.056 nan 4.420 nan 0.000 0.213 253 P C -1.389 175.878 177.300 -0.055 0.000 1.170 253 P CA 1.498 64.559 63.100 -0.065 0.000 0.902 253 P CB -0.788 30.877 31.700 -0.059 0.000 0.789 254 P HA 0.078 nan 4.420 nan 0.000 0.258 254 P C -0.332 176.950 177.300 -0.030 0.000 1.319 254 P CA 0.354 63.432 63.100 -0.037 0.000 0.785 254 P CB -0.304 31.375 31.700 -0.034 0.000 1.252 255 L N 1.576 122.768 121.223 -0.053 0.000 2.307 255 L HA 0.267 4.607 4.340 0.000 0.000 0.284 255 L C 0.578 177.445 176.870 -0.004 0.000 1.023 255 L CA -0.815 53.995 54.840 -0.050 0.000 0.810 255 L CB 0.654 42.612 42.059 -0.168 0.000 1.231 255 L HN -0.038 nan 8.230 nan 0.000 0.423 256 D N 2.737 123.169 120.400 0.054 0.000 2.372 256 D HA -0.095 4.545 4.640 0.000 0.000 0.243 256 D C 0.561 176.896 176.300 0.057 0.000 1.297 256 D CA -0.188 53.853 54.000 0.069 0.000 0.958 256 D CB 0.641 41.510 40.800 0.115 0.000 1.114 256 D HN 0.735 nan 8.370 nan 0.000 0.496 257 E N -0.154 120.084 120.200 0.063 0.000 2.051 257 E HA -0.229 4.121 4.350 0.000 0.000 0.192 257 E C 1.142 177.787 176.600 0.075 0.000 0.991 257 E CA 1.376 57.810 56.400 0.057 0.000 0.799 257 E CB 0.052 29.783 29.700 0.052 0.000 0.748 257 E HN 0.341 nan 8.360 nan 0.000 0.449 258 D N -0.114 120.368 120.400 0.135 0.000 2.117 258 D HA -0.082 4.558 4.640 0.000 0.000 0.198 258 D C 1.875 178.236 176.300 0.101 0.000 0.982 258 D CA 1.277 55.415 54.000 0.230 0.000 0.828 258 D CB -0.758 40.233 40.800 0.318 0.000 0.967 258 D HN 0.379 nan 8.370 nan 0.000 0.464 259 G N 0.883 109.696 108.800 0.022 0.000 2.491 259 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 259 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 259 G C 1.747 176.473 174.900 -0.290 0.000 1.180 259 G CA 0.706 45.552 45.100 -0.423 0.000 0.774 259 G HN 0.237 nan 8.290 nan 0.000 0.562 260 R N 0.030 120.437 120.500 -0.155 0.000 2.148 260 R HA 0.040 4.380 4.340 0.000 0.000 0.227 260 R C 2.924 179.104 176.300 -0.200 0.000 1.103 260 R CA 1.061 57.083 56.100 -0.130 0.000 0.983 260 R CB -0.262 30.035 30.300 -0.005 0.000 0.874 260 R HN 0.424 nan 8.270 nan 0.000 0.451 261 S N 0.924 116.551 115.700 -0.121 0.000 2.356 261 S HA -0.135 4.335 4.470 0.000 0.000 0.223 261 S C 1.881 176.375 174.600 -0.176 0.000 1.032 261 S CA 1.171 59.320 58.200 -0.085 0.000 1.005 261 S CB -0.154 63.115 63.200 0.116 0.000 0.867 261 S HN 0.277 nan 8.310 nan 0.000 0.449 262 L N 1.339 122.334 121.223 -0.380 0.000 2.046 262 L HA 0.080 4.420 4.340 0.000 0.000 0.208 262 L C 2.198 178.899 176.870 -0.281 0.000 1.077 262 L CA 1.782 56.278 54.840 -0.574 0.000 0.747 262 L CB -0.914 40.541 42.059 -1.007 0.000 0.896 262 L HN 0.455 nan 8.230 nan 0.000 0.432 263 L N -0.313 120.788 121.223 -0.203 0.000 2.042 263 L HA -0.192 4.148 4.340 0.000 0.000 0.210 263 L C 2.739 179.409 176.870 -0.334 0.000 1.076 263 L CA 2.236 56.997 54.840 -0.132 0.000 0.749 263 L CB -1.000 40.965 42.059 -0.157 0.000 0.893 263 L HN 0.633 nan 8.230 nan 0.000 0.432 264 S N -1.768 113.514 115.700 -0.695 0.000 2.423 264 S HA -0.213 4.257 4.470 0.000 0.000 0.231 264 S C 1.859 176.188 174.600 -0.453 0.000 1.014 264 S CA 1.093 58.602 58.200 -1.152 0.000 0.965 264 S CB -0.550 61.705 63.200 -1.575 0.000 0.785 264 S HN 0.683 nan 8.310 nan 0.000 0.495 265 Q N 0.370 120.025 119.800 -0.242 0.000 2.083 265 Q HA 0.168 4.508 4.340 0.000 0.000 0.198 265 Q C 2.242 178.256 176.000 0.023 0.000 0.969 265 Q CA 1.345 57.128 55.803 -0.033 0.000 0.838 265 Q CB -0.289 28.454 28.738 0.009 0.000 0.900 265 Q HN 0.588 nan 8.270 nan 0.000 0.436 266 M N 0.017 119.598 119.600 -0.031 0.000 2.374 266 M HA -0.079 4.401 4.480 0.000 0.000 0.264 266 M C 0.892 177.202 176.300 0.018 0.000 1.067 266 M CA 1.060 56.369 55.300 0.015 0.000 1.103 266 M CB 0.319 32.917 32.600 -0.003 0.000 1.402 266 M HN 0.121 nan 8.290 nan 0.000 0.444 267 L N -1.079 120.110 121.223 -0.057 0.000 3.062 267 L HA 0.203 4.543 4.340 0.000 0.000 0.255 267 L C 0.036 176.994 176.870 0.146 0.000 1.274 267 L CA -0.436 54.339 54.840 -0.107 0.000 1.047 267 L CB -0.620 41.281 42.059 -0.262 0.000 1.402 267 L HN 0.167 nan 8.230 nan 0.000 0.550 268 H N -1.218 117.915 119.070 0.106 0.000 2.848 268 H HA -0.033 4.523 4.556 0.000 0.000 0.341 268 H C 0.728 176.156 175.328 0.166 0.000 1.060 268 H CA 0.180 56.282 56.048 0.089 0.000 1.444 268 H CB 0.860 30.651 29.762 0.049 0.000 1.446 268 H HN 0.066 nan 8.280 nan 0.000 0.583 269 Y N 1.264 121.777 120.300 0.355 0.000 2.145 269 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 269 Y C 1.395 177.140 175.900 -0.258 0.000 1.145 269 Y CA 1.435 59.642 58.100 0.178 0.000 1.148 269 Y CB -0.146 38.480 38.460 0.277 0.000 0.981 269 Y HN 0.664 nan 8.280 nan 0.000 0.507 270 D N 0.407 120.837 120.400 0.050 0.000 2.343 270 D HA 0.023 4.663 4.640 0.000 0.000 0.255 270 D C -1.899 174.133 176.300 -0.448 0.000 1.187 270 D CA -1.587 52.060 54.000 -0.588 0.000 0.875 270 D CB 1.519 42.138 40.800 -0.301 0.000 1.136 270 D HN 0.045 nan 8.370 nan 0.000 0.469 271 P HA -0.119 nan 4.420 nan 0.000 0.215 271 P C 0.993 178.196 177.300 -0.163 0.000 1.153 271 P CA 0.926 63.880 63.100 -0.243 0.000 0.853 271 P CB 0.342 31.931 31.700 -0.186 0.000 0.788 272 N N -0.415 118.183 118.700 -0.169 0.000 2.188 272 N HA -0.110 4.630 4.740 0.000 0.000 0.184 272 N C 1.443 176.862 175.510 -0.151 0.000 1.018 272 N CA 1.069 54.051 53.050 -0.112 0.000 0.858 272 N CB -0.350 38.100 38.487 -0.061 0.000 0.989 272 N HN 0.227 nan 8.380 nan 0.000 0.426 273 K N 1.118 121.348 120.400 -0.283 0.000 2.305 273 K HA 0.029 4.349 4.320 0.000 0.000 0.199 273 K C 0.844 177.233 176.600 -0.353 0.000 1.047 273 K CA -0.106 55.931 56.287 -0.417 0.000 0.976 273 K CB 0.072 32.063 32.500 -0.849 0.000 0.765 273 K HN 0.168 nan 8.250 nan 0.000 0.474 274 R N 1.700 122.061 120.500 -0.232 0.000 2.538 274 R HA 0.023 4.363 4.340 0.000 0.000 0.282 274 R C 0.093 176.403 176.300 0.018 0.000 1.009 274 R CA -0.058 56.034 56.100 -0.014 0.000 1.063 274 R CB 0.111 30.449 30.300 0.064 0.000 0.945 274 R HN 0.007 nan 8.270 nan 0.000 0.414 275 I N 3.339 123.947 120.570 0.063 0.000 2.752 275 I HA -0.074 4.096 4.170 0.000 0.000 0.287 275 I C 0.257 176.427 176.117 0.087 0.000 1.188 275 I CA 0.668 62.012 61.300 0.073 0.000 1.427 275 I CB 0.834 38.889 38.000 0.091 0.000 1.365 275 I HN 0.786 nan 8.210 nan 0.000 0.585 276 S N 5.813 121.566 115.700 0.089 0.000 2.617 276 S HA 0.437 4.907 4.470 0.000 0.000 0.269 276 S C 1.113 175.783 174.600 0.118 0.000 1.292 276 S CA -0.196 58.072 58.200 0.112 0.000 1.010 276 S CB 1.587 64.848 63.200 0.101 0.000 0.944 276 S HN 0.840 nan 8.310 nan 0.000 0.536 277 A N 2.022 124.920 122.820 0.130 0.000 1.933 277 A HA -0.099 4.221 4.320 0.000 0.000 0.218 277 A C 2.174 179.790 177.584 0.053 0.000 1.175 277 A CA 1.735 53.813 52.037 0.069 0.000 0.628 277 A CB -0.868 18.140 19.000 0.013 0.000 0.814 277 A HN 0.952 nan 8.150 nan 0.000 0.444 278 K N -0.293 120.152 120.400 0.074 0.000 2.002 278 K HA -0.107 4.213 4.320 0.000 0.000 0.209 278 K C 2.189 178.841 176.600 0.087 0.000 1.048 278 K CA 1.319 57.646 56.287 0.067 0.000 0.930 278 K CB -0.351 32.196 32.500 0.078 0.000 0.714 278 K HN 0.354 nan 8.250 nan 0.000 0.438 279 A N 1.021 123.902 122.820 0.102 0.000 1.930 279 A HA -0.059 4.261 4.320 0.000 0.000 0.217 279 A C 2.293 179.982 177.584 0.175 0.000 1.175 279 A CA 1.761 53.871 52.037 0.122 0.000 0.627 279 A CB -0.687 18.378 19.000 0.109 0.000 0.815 279 A HN 0.495 nan 8.150 nan 0.000 0.443 280 A N -0.365 122.563 122.820 0.179 0.000 2.019 280 A HA -0.006 4.314 4.320 0.000 0.000 0.219 280 A C 2.022 179.824 177.584 0.364 0.000 1.164 280 A CA 1.324 53.519 52.037 0.263 0.000 0.644 280 A CB -0.555 18.562 19.000 0.194 0.000 0.805 280 A HN 0.480 nan 8.150 nan 0.000 0.449 281 L N -1.250 120.089 121.223 0.194 0.000 2.362 281 L HA -0.091 4.249 4.340 0.000 0.000 0.219 281 L C 2.425 179.488 176.870 0.322 0.000 1.134 281 L CA 0.756 55.686 54.840 0.149 0.000 0.807 281 L CB -0.177 41.877 42.059 -0.008 0.000 0.927 281 L HN 0.422 nan 8.230 nan 0.000 0.447 282 A N -2.432 120.563 122.820 0.292 0.000 2.379 282 A HA 0.015 4.335 4.320 0.000 0.000 0.236 282 A C 0.670 178.418 177.584 0.275 0.000 1.272 282 A CA -0.275 51.911 52.037 0.248 0.000 0.886 282 A CB -0.508 18.586 19.000 0.157 0.000 0.962 282 A HN 0.257 nan 8.150 nan 0.000 0.504 283 H N 0.984 120.249 119.070 0.326 0.000 2.764 283 H HA 0.111 4.667 4.556 0.000 0.000 0.341 283 H C -1.612 173.831 175.328 0.191 0.000 1.072 283 H CA -1.229 54.968 56.048 0.248 0.000 1.444 283 H CB 1.254 31.170 29.762 0.256 0.000 1.458 283 H HN 0.023 nan 8.280 nan 0.000 0.572 284 P HA -0.241 nan 4.420 nan 0.000 0.218 284 P C 1.458 178.834 177.300 0.126 0.000 1.150 284 P CA 1.177 64.260 63.100 -0.028 0.000 0.841 284 P CB -0.244 31.367 31.700 -0.149 0.000 0.784 285 F N -0.688 119.367 119.950 0.175 0.000 2.202 285 F HA -0.160 4.367 4.527 0.000 0.000 0.301 285 F C 1.610 177.231 175.800 -0.298 0.000 1.082 285 F CA 1.427 59.351 58.000 -0.127 0.000 1.313 285 F CB -0.629 38.139 39.000 -0.386 0.000 1.024 285 F HN -0.209 nan 8.300 nan 0.000 0.495 286 F N 0.802 120.754 119.950 0.004 0.000 2.765 286 F HA 0.061 4.588 4.527 0.000 0.000 0.302 286 F C 2.352 177.971 175.800 -0.302 0.000 1.111 286 F CA 0.429 58.273 58.000 -0.260 0.000 1.359 286 F CB -1.129 37.781 39.000 -0.151 0.000 1.097 286 F HN 0.171 nan 8.300 nan 0.000 0.577 287 Q N 1.141 120.912 119.800 -0.049 0.000 2.181 287 Q HA -0.245 4.095 4.340 0.000 0.000 0.205 287 Q C 0.318 176.253 176.000 -0.108 0.000 0.980 287 Q CA 2.226 57.995 55.803 -0.057 0.000 0.862 287 Q CB -0.800 27.919 28.738 -0.032 0.000 0.905 287 Q HN 0.525 nan 8.270 nan 0.000 0.429 288 D N -0.073 120.232 120.400 -0.157 0.000 2.463 288 D HA 0.150 4.790 4.640 0.000 0.000 0.224 288 D C -0.126 176.063 176.300 -0.184 0.000 1.174 288 D CA -0.475 53.435 54.000 -0.150 0.000 0.829 288 D CB 0.684 41.404 40.800 -0.133 0.000 0.993 288 D HN 0.097 nan 8.370 nan 0.000 0.497 289 V N 1.418 121.183 119.914 -0.248 0.000 2.673 289 V HA 0.311 4.431 4.120 0.000 0.000 0.303 289 V C 0.496 176.485 176.094 -0.174 0.000 1.046 289 V CA 0.729 62.869 62.300 -0.267 0.000 1.126 289 V CB 0.781 32.307 31.823 -0.494 0.000 0.934 289 V HN 0.600 nan 8.190 nan 0.000 0.487 290 T N 3.388 117.877 114.554 -0.108 0.000 2.762 290 T HA 0.497 4.847 4.350 0.000 0.000 0.272 290 T C -0.387 174.303 174.700 -0.016 0.000 0.982 290 T CA -0.846 61.222 62.100 -0.055 0.000 1.013 290 T CB 1.497 70.336 68.868 -0.049 0.000 1.309 290 T HN 0.603 nan 8.240 nan 0.000 0.572 291 K N 1.934 122.335 120.400 0.001 0.000 2.606 291 K HA 0.407 4.727 4.320 0.000 0.000 0.196 291 K C -2.651 173.947 176.600 -0.003 0.000 1.048 291 K CA -1.802 54.496 56.287 0.018 0.000 1.017 291 K CB 0.297 32.823 32.500 0.043 0.000 1.413 291 K HN 0.405 nan 8.250 nan 0.000 0.568 292 P HA 0.047 nan 4.420 nan 0.000 0.272 292 P C -0.645 176.636 177.300 -0.032 0.000 1.223 292 P CA -0.570 62.508 63.100 -0.035 0.000 0.784 292 P CB 0.928 32.593 31.700 -0.058 0.000 0.923 293 V N 4.504 124.414 119.914 -0.006 0.000 2.546 293 V HA 0.251 4.371 4.120 0.000 0.000 0.284 293 V C -1.593 174.517 176.094 0.027 0.000 1.050 293 V CA -1.242 61.063 62.300 0.009 0.000 0.981 293 V CB 0.592 32.427 31.823 0.021 0.000 0.990 293 V HN 0.673 nan 8.190 nan 0.000 0.474 294 P HA 0.136 nan 4.420 nan 0.000 0.274 294 P C -0.783 176.645 177.300 0.213 0.000 1.237 294 P CA -0.364 62.808 63.100 0.121 0.000 0.793 294 P CB 0.491 32.184 31.700 -0.012 0.000 0.977 295 H N 1.012 120.204 119.070 0.204 0.000 2.982 295 H HA 0.358 4.914 4.556 0.000 0.000 0.261 295 H C -0.081 175.369 175.328 0.204 0.000 1.603 295 H CA 0.034 56.172 56.048 0.150 0.000 1.398 295 H CB -1.216 28.605 29.762 0.099 0.000 1.693 295 H HN 0.213 nan 8.280 nan 0.000 0.535 296 L N 0.000 121.213 121.223 -0.016 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 296 L CB 0.000 42.076 42.059 0.028 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502