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 1h25_1_A 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 TKPV 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 0.000 174.627 174.600 0.046 0.000 1.055 0 S CA 0.000 58.239 58.200 0.065 0.000 1.107 0 S CB 0.000 63.223 63.200 0.039 0.000 0.593 1 M N 1.639 121.283 119.600 0.073 0.000 2.419 1 M HA -0.081 4.399 4.480 0.000 0.000 0.260 1 M C 1.823 178.121 176.300 -0.003 0.000 1.073 1 M CA 1.293 56.629 55.300 0.060 0.000 1.056 1 M CB -1.528 31.033 32.600 -0.066 0.000 1.394 1 M HN 0.706 nan 8.290 nan 0.000 0.444 2 E N 1.257 121.426 120.200 -0.051 0.000 2.070 2 E HA -0.195 4.155 4.350 0.000 0.000 0.197 2 E C 1.103 177.618 176.600 -0.142 0.000 1.004 2 E CA 1.240 57.592 56.400 -0.080 0.000 0.805 2 E CB -0.064 29.589 29.700 -0.079 0.000 0.744 2 E HN 0.639 nan 8.360 nan 0.000 0.451 3 N N -0.377 118.148 118.700 -0.292 0.000 2.336 3 N HA -0.014 4.726 4.740 0.000 0.000 0.189 3 N C -0.342 174.905 175.510 -0.438 0.000 1.113 3 N CA 0.139 52.954 53.050 -0.392 0.000 0.858 3 N CB 0.120 38.305 38.487 -0.503 0.000 0.970 3 N HN -0.023 nan 8.380 nan 0.000 0.471 4 F N 1.442 121.349 119.950 -0.071 0.000 2.404 4 F HA 0.291 4.818 4.527 0.000 0.000 0.354 4 F C 0.647 176.399 175.800 -0.081 0.000 1.122 4 F CA -1.082 56.871 58.000 -0.077 0.000 1.080 4 F CB 1.285 40.228 39.000 -0.095 0.000 1.131 4 F HN -0.208 nan 8.300 nan 0.000 0.471 5 Q N 4.465 124.333 119.800 0.113 0.000 2.400 5 Q HA 0.277 4.618 4.340 0.000 0.000 0.255 5 Q C -0.742 175.255 176.000 -0.004 0.000 1.008 5 Q CA -0.548 55.269 55.803 0.023 0.000 0.841 5 Q CB 0.710 29.444 28.738 -0.007 0.000 1.220 5 Q HN 0.488 nan 8.270 nan 0.000 0.474 6 K N 2.345 122.714 120.400 -0.052 0.000 2.485 6 K HA 0.073 4.393 4.320 0.000 0.000 0.277 6 K C 0.132 176.653 176.600 -0.131 0.000 0.990 6 K CA 0.069 56.282 56.287 -0.122 0.000 0.994 6 K CB 0.870 33.208 32.500 -0.271 0.000 0.906 6 K HN 0.487 nan 8.250 nan 0.000 0.488 7 V N 0.990 120.831 119.914 -0.121 0.000 3.572 7 V HA 0.014 4.134 4.120 0.000 0.000 0.260 7 V C -0.045 175.998 176.094 -0.085 0.000 1.324 7 V CA 0.386 62.627 62.300 -0.098 0.000 1.068 7 V CB -0.508 31.259 31.823 -0.093 0.000 0.837 7 V HN 1.045 nan 8.190 nan 0.000 0.450 8 E N -0.364 119.791 120.200 -0.075 0.000 2.365 8 E HA 0.172 4.523 4.350 0.000 0.000 0.280 8 E C -0.981 175.728 176.600 0.180 0.000 1.188 8 E CA -0.905 55.496 56.400 0.001 0.000 0.931 8 E CB 0.698 30.413 29.700 0.026 0.000 1.201 8 E HN 0.098 nan 8.360 nan 0.000 0.423 9 K N 2.056 122.621 120.400 0.276 0.000 2.339 9 K HA 0.344 4.664 4.320 0.000 0.000 0.286 9 K C -0.253 176.472 176.600 0.209 0.000 1.050 9 K CA -0.152 56.376 56.287 0.400 0.000 0.956 9 K CB 0.708 33.397 32.500 0.315 0.000 0.990 9 K HN 0.674 nan 8.250 nan 0.000 0.475 10 I N 2.286 122.963 120.570 0.179 0.000 4.327 10 I HA 0.316 4.486 4.170 0.000 0.000 0.331 10 I C 0.036 176.201 176.117 0.079 0.000 1.348 10 I CA 0.017 61.401 61.300 0.141 0.000 1.152 10 I CB 0.723 38.847 38.000 0.207 0.000 1.151 10 I HN 0.867 nan 8.210 nan 0.000 0.410 11 G N 0.664 109.487 108.800 0.040 0.000 2.328 11 G HA2 0.248 4.208 3.960 0.000 0.000 0.295 11 G HA3 0.248 4.208 3.960 0.000 0.000 0.295 11 G C -1.883 172.996 174.900 -0.036 0.000 1.413 11 G CA -0.591 44.509 45.100 -0.000 0.000 0.817 11 G HN 0.046 nan 8.290 nan 0.000 0.546 12 E N -0.938 119.239 120.200 -0.038 0.000 2.272 12 E HA 0.619 4.969 4.350 0.000 0.000 0.269 12 E C -0.099 176.478 176.600 -0.038 0.000 0.877 12 E CA -0.814 55.557 56.400 -0.049 0.000 0.755 12 E CB 1.971 31.643 29.700 -0.045 0.000 1.192 12 E HN 0.864 nan 8.360 nan 0.000 0.422 13 G N 1.143 109.926 108.800 -0.029 0.000 2.416 13 G HA2 0.269 4.229 3.960 0.000 0.000 0.329 13 G HA3 0.269 4.229 3.960 0.000 0.000 0.329 13 G C 0.956 175.868 174.900 0.019 0.000 1.173 13 G CA 0.001 45.100 45.100 -0.002 0.000 0.929 13 G HN 0.664 nan 8.290 nan 0.000 0.475 14 T N -0.231 114.345 114.554 0.036 0.000 2.731 14 T HA -0.398 3.952 4.350 0.000 0.000 0.259 14 T C 1.541 176.245 174.700 0.007 0.000 1.054 14 T CA 2.308 64.433 62.100 0.042 0.000 1.158 14 T CB -0.505 68.449 68.868 0.142 0.000 0.847 14 T HN 0.449 nan 8.240 nan 0.000 0.470 15 Y N 1.919 122.202 120.300 -0.028 0.000 2.467 15 Y HA 0.562 5.112 4.550 0.000 0.000 0.250 15 Y C 1.567 177.440 175.900 -0.045 0.000 1.155 15 Y CA -0.193 57.888 58.100 -0.032 0.000 1.249 15 Y CB 0.987 39.430 38.460 -0.027 0.000 1.146 15 Y HN 0.657 nan 8.280 nan 0.000 0.524 16 G N -0.935 107.907 108.800 0.069 0.000 2.815 16 G HA2 0.544 4.504 3.960 0.000 0.000 0.305 16 G HA3 0.544 4.504 3.960 0.000 0.000 0.305 16 G C -1.768 173.101 174.900 -0.052 0.000 1.277 16 G CA -0.567 44.533 45.100 -0.000 0.000 0.795 16 G HN -0.230 nan 8.290 nan 0.000 0.528 17 V N -0.470 119.381 119.914 -0.105 0.000 2.815 17 V HA 0.727 4.847 4.120 0.000 0.000 0.314 17 V C -0.432 175.529 176.094 -0.221 0.000 1.064 17 V CA -0.837 61.337 62.300 -0.209 0.000 0.952 17 V CB 1.687 33.288 31.823 -0.369 0.000 1.020 17 V HN 0.599 nan 8.190 nan 0.000 0.439 18 V N 3.160 122.940 119.914 -0.223 0.000 2.376 18 V HA 0.480 4.600 4.120 0.000 0.000 0.287 18 V C -1.079 174.969 176.094 -0.076 0.000 1.015 18 V CA -0.573 61.666 62.300 -0.101 0.000 0.834 18 V CB 0.841 32.659 31.823 -0.009 0.000 1.001 18 V HN 0.768 nan 8.190 nan 0.000 0.428 19 Y N 2.406 122.755 120.300 0.081 0.000 2.420 19 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 19 Y C 0.518 176.443 175.900 0.043 0.000 1.094 19 Y CA -0.888 57.245 58.100 0.055 0.000 1.126 19 Y CB 2.002 40.484 38.460 0.036 0.000 1.217 19 Y HN 0.467 nan 8.280 nan 0.000 0.462 20 K N 2.121 122.642 120.400 0.203 0.000 2.249 20 K HA 0.711 5.032 4.320 0.000 0.000 0.280 20 K C -1.029 175.549 176.600 -0.037 0.000 1.033 20 K CA -0.110 56.183 56.287 0.010 0.000 0.946 20 K CB 0.562 32.989 32.500 -0.121 0.000 1.005 20 K HN 0.813 nan 8.250 nan 0.000 0.469 21 A N 3.684 126.452 122.820 -0.086 0.000 2.588 21 A HA 0.607 4.927 4.320 0.000 0.000 0.290 21 A C -1.555 176.020 177.584 -0.014 0.000 1.136 21 A CA -0.886 51.123 52.037 -0.047 0.000 0.681 21 A CB 1.518 20.499 19.000 -0.032 0.000 1.282 21 A HN 0.800 nan 8.150 nan 0.000 0.421 22 R N 0.977 121.528 120.500 0.084 0.000 2.575 22 R HA 0.354 4.695 4.340 0.000 0.000 0.293 22 R C -1.250 175.181 176.300 0.218 0.000 0.983 22 R CA -0.607 55.561 56.100 0.114 0.000 0.887 22 R CB 1.243 31.552 30.300 0.015 0.000 1.184 22 R HN 0.797 nan 8.270 nan 0.000 0.445 23 N N 3.787 122.620 118.700 0.222 0.000 2.405 23 N HA 0.015 4.756 4.740 0.000 0.000 0.260 23 N C -0.165 175.303 175.510 -0.069 0.000 1.152 23 N CA 0.246 53.290 53.050 -0.010 0.000 0.948 23 N CB 1.065 39.558 38.487 0.011 0.000 1.111 23 N HN 0.662 nan 8.380 nan 0.000 0.485 24 K N 3.244 123.569 120.400 -0.124 0.000 2.515 24 K HA -0.000 4.320 4.320 0.000 0.000 0.196 24 K C 1.156 177.704 176.600 -0.086 0.000 1.038 24 K CA 0.743 56.978 56.287 -0.087 0.000 0.967 24 K CB 0.482 32.929 32.500 -0.087 0.000 0.780 24 K HN 0.542 nan 8.250 nan 0.000 0.483 25 L N -0.242 120.915 121.223 -0.111 0.000 2.362 25 L HA -0.021 4.319 4.340 0.000 0.000 0.204 25 L C 2.475 179.309 176.870 -0.060 0.000 1.060 25 L CA 0.861 55.650 54.840 -0.085 0.000 0.827 25 L CB -0.295 41.702 42.059 -0.103 0.000 1.027 25 L HN 0.194 nan 8.230 nan 0.000 0.474 26 T N -3.590 110.930 114.554 -0.057 0.000 3.009 26 T HA 0.163 4.514 4.350 0.000 0.000 0.258 26 T C 1.508 176.200 174.700 -0.013 0.000 1.063 26 T CA 0.760 62.844 62.100 -0.027 0.000 1.139 26 T CB 0.357 69.218 68.868 -0.012 0.000 0.890 26 T HN 0.399 nan 8.240 nan 0.000 0.471 27 G N 1.526 110.319 108.800 -0.011 0.000 2.141 27 G HA2 -0.234 3.727 3.960 0.000 0.000 0.231 27 G HA3 -0.234 3.727 3.960 0.000 0.000 0.231 27 G C -0.207 174.706 174.900 0.021 0.000 0.984 27 G CA 0.147 45.246 45.100 -0.000 0.000 0.660 27 G HN 0.922 nan 8.290 nan 0.000 0.525 28 E N 0.635 120.864 120.200 0.049 0.000 2.316 28 E HA 0.457 4.807 4.350 0.000 0.000 0.275 28 E C 0.461 177.112 176.600 0.085 0.000 1.029 28 E CA -0.600 55.844 56.400 0.073 0.000 0.871 28 E CB 0.920 30.676 29.700 0.093 0.000 1.022 28 E HN 0.145 nan 8.360 nan 0.000 0.418 29 V N 5.383 125.325 119.914 0.048 0.000 2.583 29 V HA 0.292 4.412 4.120 0.000 0.000 0.287 29 V C 0.477 176.600 176.094 0.049 0.000 1.051 29 V CA -0.194 62.091 62.300 -0.026 0.000 1.010 29 V CB 0.812 32.554 31.823 -0.135 0.000 0.988 29 V HN 0.612 nan 8.190 nan 0.000 0.478 30 V N 1.381 121.297 119.914 0.003 0.000 3.165 30 V HA 1.029 5.149 4.120 0.000 0.000 0.309 30 V C -0.416 175.757 176.094 0.133 0.000 1.267 30 V CA -0.901 61.456 62.300 0.094 0.000 1.067 30 V CB 2.082 33.885 31.823 -0.033 0.000 1.082 30 V HN 1.123 nan 8.190 nan 0.000 0.451 31 A N 1.927 124.871 122.820 0.207 0.000 2.323 31 A HA 0.816 5.136 4.320 0.000 0.000 0.305 31 A C -0.726 176.975 177.584 0.195 0.000 1.275 31 A CA -0.498 51.691 52.037 0.255 0.000 0.804 31 A CB 0.235 19.424 19.000 0.315 0.000 1.152 31 A HN 0.941 nan 8.150 nan 0.000 0.487 32 L N 2.817 124.104 121.223 0.106 0.000 2.261 32 L HA 0.373 4.713 4.340 0.000 0.000 0.289 32 L C 0.556 177.529 176.870 0.172 0.000 1.059 32 L CA -0.300 54.595 54.840 0.091 0.000 0.816 32 L CB 1.101 43.159 42.059 -0.002 0.000 1.191 32 L HN 0.725 nan 8.230 nan 0.000 0.431 33 K N 5.186 125.717 120.400 0.217 0.000 2.266 33 K HA 0.217 4.538 4.320 0.000 0.000 0.274 33 K C -0.284 176.385 176.600 0.115 0.000 1.090 33 K CA -0.650 55.742 56.287 0.175 0.000 0.925 33 K CB 0.721 33.410 32.500 0.315 0.000 1.225 33 K HN 0.314 nan 8.250 nan 0.000 0.458 34 K N 5.097 125.530 120.400 0.056 0.000 2.185 34 K HA 0.253 4.573 4.320 0.000 0.000 0.271 34 K C -0.802 175.717 176.600 -0.135 0.000 1.013 34 K CA -0.302 55.922 56.287 -0.105 0.000 0.943 34 K CB 0.639 33.107 32.500 -0.052 0.000 0.998 34 K HN 0.696 nan 8.250 nan 0.000 0.468 35 I N 4.133 124.566 120.570 -0.229 0.000 2.503 35 I HA 0.241 4.411 4.170 0.000 0.000 0.282 35 I C -0.016 176.028 176.117 -0.122 0.000 1.059 35 I CA -0.657 60.577 61.300 -0.110 0.000 1.081 35 I CB 1.813 39.757 38.000 -0.093 0.000 1.210 35 I HN 0.486 nan 8.210 nan 0.000 0.450 36 R N 6.319 126.789 120.500 -0.050 0.000 2.389 36 R HA 0.582 4.922 4.340 0.000 0.000 0.295 36 R C -1.185 175.113 176.300 -0.002 0.000 1.075 36 R CA -0.102 55.973 56.100 -0.042 0.000 1.005 36 R CB 0.649 30.937 30.300 -0.019 0.000 0.987 36 R HN 0.555 nan 8.270 nan 0.000 0.452 37 L N 3.403 124.615 121.223 -0.018 0.000 2.334 37 L HA 0.379 4.720 4.340 0.000 0.000 0.273 37 L C -0.087 176.789 176.870 0.010 0.000 1.013 37 L CA -0.548 54.293 54.840 0.002 0.000 0.816 37 L CB 2.089 44.144 42.059 -0.007 0.000 1.278 37 L HN 0.691 nan 8.230 nan 0.000 0.431 38 D N -0.766 119.645 120.400 0.019 0.000 2.490 38 D HA 0.133 4.773 4.640 0.000 0.000 0.246 38 D C -0.067 176.244 176.300 0.018 0.000 1.196 38 D CA 0.329 54.340 54.000 0.018 0.000 0.812 38 D CB 0.912 41.724 40.800 0.019 0.000 1.191 38 D HN 0.683 nan 8.370 nan 0.000 0.531 39 T N 0.813 115.378 114.554 0.019 0.000 0.541 39 T HA -0.226 4.124 4.350 0.000 0.000 0.774 39 T C 0.535 175.245 174.700 0.018 0.000 0.992 39 T CA 0.687 62.797 62.100 0.017 0.000 4.077 39 T CB -0.494 68.383 68.868 0.016 0.000 2.303 39 T HN 0.179 nan 8.240 nan 0.000 0.398 40 E N -0.915 119.294 120.200 0.016 0.000 3.112 40 E HA -0.267 4.083 4.350 0.000 0.000 0.272 40 E C 0.859 177.470 176.600 0.019 0.000 1.042 40 E CA 2.046 58.456 56.400 0.015 0.000 0.802 40 E CB -1.788 27.920 29.700 0.014 0.000 1.404 40 E HN 0.719 nan 8.360 nan 0.000 0.460 41 T N -0.748 113.819 114.554 0.022 0.000 4.510 41 T HA 0.198 4.548 4.350 0.000 0.000 0.300 41 T C 1.043 175.761 174.700 0.030 0.000 1.079 41 T CA -0.323 61.794 62.100 0.030 0.000 1.123 41 T CB 0.199 69.090 68.868 0.038 0.000 2.102 41 T HN -0.047 nan 8.240 nan 0.000 0.438 42 E N 0.139 120.361 120.200 0.037 0.000 2.601 42 E HA 0.342 4.692 4.350 0.000 0.000 0.219 42 E C 0.870 177.482 176.600 0.020 0.000 0.964 42 E CA 0.318 56.737 56.400 0.031 0.000 1.050 42 E CB 0.785 30.509 29.700 0.041 0.000 1.068 42 E HN 0.827 nan 8.360 nan 0.000 0.496 43 G N 0.891 109.703 108.800 0.020 0.000 2.484 43 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 43 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 43 G C -0.180 174.714 174.900 -0.009 0.000 1.250 43 G CA -0.343 44.762 45.100 0.008 0.000 0.926 43 G HN 0.032 nan 8.290 nan 0.000 0.581 44 V N 2.952 122.853 119.914 -0.022 0.000 2.485 44 V HA 0.359 4.479 4.120 0.000 0.000 0.287 44 V C -1.380 174.656 176.094 -0.097 0.000 1.022 44 V CA -0.146 62.120 62.300 -0.056 0.000 1.067 44 V CB 0.678 32.482 31.823 -0.032 0.000 0.967 44 V HN 0.605 nan 8.190 nan 0.000 0.479 45 P HA 0.118 nan 4.420 nan 0.000 0.268 45 P C 0.952 178.119 177.300 -0.223 0.000 1.204 45 P CA -0.037 62.882 63.100 -0.302 0.000 0.768 45 P CB 0.712 31.920 31.700 -0.819 0.000 0.842 46 S N 1.243 116.860 115.700 -0.138 0.000 2.382 46 S HA -0.202 4.268 4.470 0.000 0.000 0.228 46 S C 1.749 176.295 174.600 -0.090 0.000 1.027 46 S CA 1.858 60.010 58.200 -0.081 0.000 0.991 46 S CB -1.819 61.362 63.200 -0.032 0.000 0.823 46 S HN 0.609 nan 8.310 nan 0.000 0.469 47 T N 0.246 114.724 114.554 -0.125 0.000 2.881 47 T HA 0.126 4.476 4.350 0.000 0.000 0.270 47 T C 1.861 176.503 174.700 -0.096 0.000 1.068 47 T CA 1.042 63.090 62.100 -0.086 0.000 1.131 47 T CB -0.681 68.147 68.868 -0.068 0.000 0.871 47 T HN 0.573 nan 8.240 nan 0.000 0.479 48 A N 0.942 123.659 122.820 -0.170 0.000 2.016 48 A HA 0.337 4.657 4.320 0.000 0.000 0.217 48 A C 2.301 179.843 177.584 -0.071 0.000 1.162 48 A CA 0.513 52.477 52.037 -0.122 0.000 0.662 48 A CB -0.572 18.323 19.000 -0.174 0.000 0.812 48 A HN 0.582 nan 8.150 nan 0.000 0.450 49 I N -0.915 119.614 120.570 -0.068 0.000 2.439 49 I HA -0.197 3.973 4.170 0.000 0.000 0.251 49 I C 2.684 178.791 176.117 -0.017 0.000 1.139 49 I CA 0.927 62.205 61.300 -0.037 0.000 1.438 49 I CB -0.246 37.735 38.000 -0.032 0.000 1.085 49 I HN 0.300 nan 8.210 nan 0.000 0.427 50 R N 0.571 121.064 120.500 -0.011 0.000 2.062 50 R HA -0.155 4.186 4.340 0.000 0.000 0.229 50 R C 2.183 178.504 176.300 0.034 0.000 1.128 50 R CA 1.225 57.333 56.100 0.013 0.000 0.960 50 R CB -0.360 29.952 30.300 0.020 0.000 0.855 50 R HN 0.313 nan 8.270 nan 0.000 0.432 51 E N 1.156 121.383 120.200 0.044 0.000 2.048 51 E HA -0.253 4.097 4.350 0.000 0.000 0.202 51 E C 1.864 178.490 176.600 0.042 0.000 1.021 51 E CA 1.775 58.229 56.400 0.091 0.000 0.825 51 E CB -0.088 29.678 29.700 0.111 0.000 0.756 51 E HN 0.251 nan 8.360 nan 0.000 0.454 52 I N 0.739 121.310 120.570 0.002 0.000 2.133 52 I HA -0.286 3.884 4.170 0.000 0.000 0.238 52 I C 2.790 178.888 176.117 -0.031 0.000 1.074 52 I CA 1.374 62.653 61.300 -0.035 0.000 1.342 52 I CB -0.503 37.467 38.000 -0.051 0.000 1.053 52 I HN 0.217 nan 8.210 nan 0.000 0.404 53 S N 1.494 117.185 115.700 -0.015 0.000 2.370 53 S HA -0.162 4.308 4.470 0.000 0.000 0.226 53 S C 2.004 176.596 174.600 -0.014 0.000 1.033 53 S CA 1.175 59.369 58.200 -0.011 0.000 1.011 53 S CB -0.989 62.209 63.200 -0.003 0.000 0.852 53 S HN 0.392 nan 8.310 nan 0.000 0.457 54 L N -0.029 121.188 121.223 -0.009 0.000 2.044 54 L HA 0.047 4.387 4.340 0.000 0.000 0.205 54 L C 2.642 179.454 176.870 -0.097 0.000 1.075 54 L CA 0.658 55.488 54.840 -0.017 0.000 0.747 54 L CB -0.646 41.436 42.059 0.037 0.000 0.903 54 L HN 0.274 nan 8.230 nan 0.000 0.435 55 L N 0.360 121.495 121.223 -0.147 0.000 2.127 55 L HA -0.215 4.125 4.340 0.000 0.000 0.211 55 L C 2.466 179.253 176.870 -0.138 0.000 1.089 55 L CA 1.727 56.425 54.840 -0.237 0.000 0.757 55 L CB -0.697 41.268 42.059 -0.157 0.000 0.899 55 L HN 0.159 nan 8.230 nan 0.000 0.434 56 K N -0.775 119.577 120.400 -0.081 0.000 2.209 56 K HA -0.159 4.161 4.320 0.000 0.000 0.204 56 K C 1.792 178.378 176.600 -0.023 0.000 1.048 56 K CA 1.306 57.563 56.287 -0.051 0.000 0.940 56 K CB -0.030 32.450 32.500 -0.033 0.000 0.729 56 K HN 0.503 nan 8.250 nan 0.000 0.451 57 E N 0.508 120.704 120.200 -0.007 0.000 2.230 57 E HA -0.030 4.320 4.350 0.000 0.000 0.192 57 E C 0.294 176.950 176.600 0.093 0.000 0.987 57 E CA 0.350 56.786 56.400 0.060 0.000 0.841 57 E CB 0.161 29.913 29.700 0.087 0.000 0.783 57 E HN 0.221 nan 8.360 nan 0.000 0.481 58 L N 3.619 124.844 121.223 0.003 0.000 2.423 58 L HA 0.122 4.462 4.340 0.000 0.000 0.249 58 L C 0.245 177.028 176.870 -0.144 0.000 1.276 58 L CA -0.474 54.362 54.840 -0.006 0.000 1.199 58 L CB -0.607 41.367 42.059 -0.142 0.000 1.407 58 L HN 0.047 nan 8.230 nan 0.000 0.410 59 N N 2.040 120.665 118.700 -0.125 0.000 2.462 59 N HA 0.125 4.865 4.740 0.000 0.000 0.242 59 N C -1.079 174.166 175.510 -0.442 0.000 1.010 59 N CA -0.264 52.665 53.050 -0.203 0.000 0.939 59 N CB 1.057 39.490 38.487 -0.089 0.000 1.127 59 N HN 0.456 nan 8.380 nan 0.000 0.509 60 H N 2.653 121.368 119.070 -0.592 0.000 2.974 60 H HA 0.387 4.944 4.556 0.000 0.000 0.366 60 H C -2.311 172.807 175.328 -0.351 0.000 1.155 60 H CA -1.317 54.322 56.048 -0.683 0.000 1.186 60 H CB 2.331 31.418 29.762 -1.125 0.000 1.799 60 H HN 0.303 nan 8.280 nan 0.000 0.541 61 P HA 0.057 nan 4.420 nan 0.000 0.234 61 P C -0.373 176.731 177.300 -0.326 0.000 1.167 61 P CA 0.961 63.779 63.100 -0.471 0.000 0.763 61 P CB 0.239 31.673 31.700 -0.444 0.000 0.835 62 N N -1.341 117.203 118.700 -0.259 0.000 2.177 62 N HA 0.196 4.937 4.740 0.000 0.000 0.218 62 N C -0.055 175.499 175.510 0.074 0.000 1.182 62 N CA -0.151 52.897 53.050 -0.003 0.000 0.882 62 N CB 0.488 39.023 38.487 0.080 0.000 1.052 62 N HN 0.088 nan 8.380 nan 0.000 0.519 63 I N 1.140 121.742 120.570 0.053 0.000 2.377 63 I HA 0.184 4.354 4.170 0.000 0.000 0.293 63 I C 0.251 176.373 176.117 0.009 0.000 0.987 63 I CA -1.010 60.320 61.300 0.050 0.000 1.185 63 I CB 1.782 39.777 38.000 -0.008 0.000 1.341 63 I HN -0.148 nan 8.210 nan 0.000 0.455 64 V N 7.309 127.258 119.914 0.058 0.000 2.752 64 V HA -0.098 4.022 4.120 0.000 0.000 0.306 64 V C 0.361 176.505 176.094 0.082 0.000 1.099 64 V CA 0.627 62.955 62.300 0.046 0.000 1.240 64 V CB 0.624 32.472 31.823 0.043 0.000 0.887 64 V HN 0.709 nan 8.190 nan 0.000 0.499 65 K N 5.395 125.854 120.400 0.098 0.000 2.213 65 K HA 0.433 4.753 4.320 0.000 0.000 0.270 65 K C -0.834 175.847 176.600 0.135 0.000 1.002 65 K CA -0.854 55.480 56.287 0.079 0.000 0.868 65 K CB 1.229 33.738 32.500 0.016 0.000 1.093 65 K HN 0.618 nan 8.250 nan 0.000 0.454 66 L N 6.522 127.758 121.223 0.022 0.000 2.315 66 L HA 0.174 4.514 4.340 0.000 0.000 0.283 66 L C 0.216 177.004 176.870 -0.138 0.000 1.089 66 L CA 0.411 55.130 54.840 -0.202 0.000 0.833 66 L CB 0.601 42.496 42.059 -0.272 0.000 1.170 66 L HN 0.819 nan 8.230 nan 0.000 0.442 67 L N 2.991 124.136 121.223 -0.131 0.000 2.354 67 L HA 0.316 4.656 4.340 0.000 0.000 0.212 67 L C 0.152 176.988 176.870 -0.058 0.000 1.091 67 L CA 0.312 55.118 54.840 -0.057 0.000 0.828 67 L CB -0.054 42.002 42.059 -0.003 0.000 0.973 67 L HN 0.616 nan 8.230 nan 0.000 0.461 68 D N -2.061 118.273 120.400 -0.110 0.000 2.694 68 D HA 0.366 5.006 4.640 0.000 0.000 0.260 68 D C -1.557 174.671 176.300 -0.120 0.000 1.250 68 D CA -0.197 53.764 54.000 -0.065 0.000 0.763 68 D CB 2.749 43.561 40.800 0.021 0.000 1.311 68 D HN -0.379 nan 8.370 nan 0.000 0.420 69 V N 2.434 122.302 119.914 -0.076 0.000 2.462 69 V HA 0.439 4.559 4.120 0.000 0.000 0.288 69 V C -0.208 175.829 176.094 -0.096 0.000 1.020 69 V CA -0.525 61.698 62.300 -0.128 0.000 0.857 69 V CB 1.313 33.041 31.823 -0.159 0.000 1.013 69 V HN 0.403 nan 8.190 nan 0.000 0.431 70 I N 4.483 125.026 120.570 -0.045 0.000 2.331 70 I HA 0.454 4.624 4.170 0.000 0.000 0.292 70 I C -0.028 176.075 176.117 -0.024 0.000 0.998 70 I CA -0.442 60.885 61.300 0.046 0.000 1.267 70 I CB 1.112 39.203 38.000 0.150 0.000 1.386 70 I HN 0.591 nan 8.210 nan 0.000 0.476 71 H N 3.401 122.520 119.070 0.083 0.000 2.483 71 H HA 0.621 5.177 4.556 0.000 0.000 0.338 71 H C -0.481 174.891 175.328 0.074 0.000 1.152 71 H CA -0.085 55.998 56.048 0.058 0.000 1.264 71 H CB 1.532 31.313 29.762 0.032 0.000 1.510 71 H HN 0.501 nan 8.280 nan 0.000 0.530 72 T N 0.285 114.951 114.554 0.187 0.000 2.868 72 T HA 0.046 4.396 4.350 0.000 0.000 0.306 72 T C 1.002 175.761 174.700 0.098 0.000 1.224 72 T CA -0.931 61.247 62.100 0.131 0.000 1.012 72 T CB 2.056 70.995 68.868 0.119 0.000 1.221 72 T HN 0.790 nan 8.240 nan 0.000 0.499 73 E N 1.155 121.397 120.200 0.071 0.000 2.160 73 E HA -0.249 4.102 4.350 0.000 0.000 0.195 73 E C 1.313 177.938 176.600 0.041 0.000 0.991 73 E CA 2.376 58.805 56.400 0.049 0.000 0.810 73 E CB 0.026 29.748 29.700 0.037 0.000 0.742 73 E HN 0.627 nan 8.360 nan 0.000 0.466 74 N N -0.853 117.870 118.700 0.039 0.000 2.454 74 N HA 0.079 4.819 4.740 0.000 0.000 0.177 74 N C -0.003 175.502 175.510 -0.007 0.000 1.049 74 N CA 0.076 53.139 53.050 0.022 0.000 0.887 74 N CB 0.374 38.880 38.487 0.031 0.000 1.095 74 N HN -0.158 nan 8.380 nan 0.000 0.446 75 K N -0.521 119.869 120.400 -0.016 0.000 2.435 75 K HA 0.548 4.869 4.320 0.000 0.000 0.251 75 K C -2.141 174.363 176.600 -0.159 0.000 0.954 75 K CA -0.819 55.391 56.287 -0.128 0.000 0.820 75 K CB 2.006 34.401 32.500 -0.175 0.000 1.292 75 K HN 0.041 nan 8.250 nan 0.000 0.436 76 L N 3.478 124.529 121.223 -0.287 0.000 2.349 76 L HA 0.493 4.833 4.340 0.000 0.000 0.278 76 L C -1.912 174.744 176.870 -0.357 0.000 0.996 76 L CA -0.331 54.357 54.840 -0.252 0.000 0.825 76 L CB 0.885 42.829 42.059 -0.191 0.000 1.243 76 L HN 0.572 nan 8.230 nan 0.000 0.412 77 Y N 5.371 125.606 120.300 -0.107 0.000 2.328 77 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 77 Y C -0.358 175.453 175.900 -0.148 0.000 0.966 77 Y CA -0.634 57.413 58.100 -0.089 0.000 1.136 77 Y CB 1.631 40.058 38.460 -0.055 0.000 1.170 77 Y HN 0.357 nan 8.280 nan 0.000 0.470 78 L N 5.053 126.277 121.223 0.001 0.000 2.289 78 L HA 0.554 4.894 4.340 0.000 0.000 0.285 78 L C -0.747 176.005 176.870 -0.196 0.000 1.049 78 L CA -1.067 53.662 54.840 -0.186 0.000 0.804 78 L CB 1.269 43.186 42.059 -0.237 0.000 1.195 78 L HN 0.293 nan 8.230 nan 0.000 0.428 79 V N 3.714 123.432 119.914 -0.326 0.000 2.334 79 V HA 0.418 4.538 4.120 0.000 0.000 0.281 79 V C -0.362 175.551 176.094 -0.303 0.000 1.016 79 V CA -0.409 61.734 62.300 -0.262 0.000 0.832 79 V CB 0.963 32.637 31.823 -0.248 0.000 0.999 79 V HN 0.396 nan 8.190 nan 0.000 0.439 80 F N 2.049 121.983 119.950 -0.027 0.000 2.507 80 F HA 0.481 5.008 4.527 0.000 0.000 0.327 80 F C 0.831 176.648 175.800 0.029 0.000 1.068 80 F CA -0.998 57.003 58.000 0.001 0.000 0.965 80 F CB 1.302 40.310 39.000 0.013 0.000 1.192 80 F HN 0.657 nan 8.300 nan 0.000 0.476 81 E N 1.980 122.326 120.200 0.243 0.000 2.467 81 E HA -0.042 4.309 4.350 0.000 0.000 0.264 81 E C -1.312 175.415 176.600 0.211 0.000 1.020 81 E CA -0.174 56.334 56.400 0.181 0.000 0.945 81 E CB 0.631 30.398 29.700 0.111 0.000 0.942 81 E HN 0.528 nan 8.360 nan 0.000 0.449 82 F N 3.378 123.366 119.950 0.064 0.000 2.422 82 F HA 0.509 5.036 4.527 0.000 0.000 0.333 82 F C -1.517 174.311 175.800 0.048 0.000 1.095 82 F CA -0.976 57.056 58.000 0.054 0.000 1.038 82 F CB 0.880 39.912 39.000 0.053 0.000 1.156 82 F HN 0.396 nan 8.300 nan 0.000 0.483 83 L N 6.196 126.759 121.223 -1.101 0.000 2.386 83 L HA 0.270 4.610 4.340 0.000 0.000 0.271 83 L C 0.892 177.083 176.870 -1.132 0.000 0.993 83 L CA -0.609 53.742 54.840 -0.816 0.000 0.819 83 L CB 1.771 43.600 42.059 -0.384 0.000 1.294 83 L HN 0.738 nan 8.230 nan 0.000 0.414 84 H N 0.906 119.537 119.070 -0.731 0.000 2.462 84 H HA 0.081 4.637 4.556 0.000 0.000 0.292 84 H C 0.116 175.344 175.328 -0.167 0.000 1.049 84 H CA 0.561 56.416 56.048 -0.322 0.000 1.334 84 H CB 0.574 30.373 29.762 0.063 0.000 1.404 84 H HN 0.628 nan 8.280 nan 0.000 0.544 85 Q N 0.732 120.114 119.800 -0.696 0.000 2.587 85 Q HA 0.325 4.665 4.340 0.000 0.000 0.293 85 Q C -1.646 174.160 176.000 -0.323 0.000 1.083 85 Q CA -0.939 54.586 55.803 -0.463 0.000 0.792 85 Q CB 2.485 30.901 28.738 -0.535 0.000 1.484 85 Q HN 0.416 nan 8.270 nan 0.000 0.446 86 D N 0.372 120.653 120.400 -0.197 0.000 2.481 86 D HA 0.141 4.781 4.640 0.000 0.000 0.244 86 D C 0.414 176.666 176.300 -0.081 0.000 1.057 86 D CA -0.717 53.188 54.000 -0.159 0.000 0.848 86 D CB 1.202 41.927 40.800 -0.125 0.000 1.388 86 D HN 0.493 nan 8.370 nan 0.000 0.475 87 L N 2.094 123.259 121.223 -0.096 0.000 2.089 87 L HA -0.195 4.145 4.340 0.000 0.000 0.213 87 L C 1.970 178.900 176.870 0.100 0.000 1.079 87 L CA 2.087 56.933 54.840 0.010 0.000 0.758 87 L CB -0.702 41.322 42.059 -0.059 0.000 0.891 87 L HN 0.732 nan 8.230 nan 0.000 0.433 88 K N -0.409 120.013 120.400 0.036 0.000 1.984 88 K HA -0.234 4.086 4.320 0.000 0.000 0.209 88 K C 2.312 178.952 176.600 0.066 0.000 1.046 88 K CA 1.702 58.020 56.287 0.053 0.000 0.934 88 K CB -0.260 32.257 32.500 0.027 0.000 0.717 88 K HN 0.307 nan 8.250 nan 0.000 0.438 89 K N -0.326 120.106 120.400 0.053 0.000 2.211 89 K HA -0.162 4.158 4.320 0.000 0.000 0.204 89 K C 1.985 178.654 176.600 0.114 0.000 1.047 89 K CA 1.163 57.485 56.287 0.059 0.000 0.935 89 K CB -0.165 32.354 32.500 0.032 0.000 0.728 89 K HN 0.160 nan 8.250 nan 0.000 0.452 90 F N 1.062 121.000 119.950 -0.021 0.000 2.206 90 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 90 F C 1.858 177.676 175.800 0.031 0.000 1.090 90 F CA 1.167 59.170 58.000 0.005 0.000 1.323 90 F CB -0.111 38.901 39.000 0.019 0.000 1.028 90 F HN -0.068 nan 8.300 nan 0.000 0.492 91 M N -0.084 119.503 119.600 -0.021 0.000 2.159 91 M HA -0.188 4.292 4.480 0.000 0.000 0.263 91 M C 1.100 177.329 176.300 -0.119 0.000 1.063 91 M CA 1.571 56.800 55.300 -0.120 0.000 1.110 91 M CB -0.453 32.152 32.600 0.008 0.000 1.374 91 M HN -0.016 nan 8.290 nan 0.000 0.411 92 D N 0.078 120.446 120.400 -0.053 0.000 2.363 92 D HA 0.051 4.691 4.640 0.000 0.000 0.226 92 D C 1.428 177.694 176.300 -0.056 0.000 1.020 92 D CA 0.593 54.571 54.000 -0.038 0.000 0.892 92 D CB 0.104 40.904 40.800 -0.001 0.000 0.900 92 D HN 0.316 nan 8.370 nan 0.000 0.531 93 A N -0.222 122.538 122.820 -0.100 0.000 2.252 93 A HA 0.125 4.445 4.320 0.000 0.000 0.213 93 A C 1.673 179.152 177.584 -0.175 0.000 1.188 93 A CA -0.002 51.982 52.037 -0.089 0.000 0.863 93 A CB 0.448 19.440 19.000 -0.014 0.000 0.893 93 A HN -0.003 nan 8.150 nan 0.000 0.495 94 S N 0.116 115.649 115.700 -0.280 0.000 2.561 94 S HA 0.451 4.921 4.470 0.000 0.000 0.245 94 S C 1.618 176.123 174.600 -0.159 0.000 1.001 94 S CA 0.271 58.301 58.200 -0.284 0.000 1.002 94 S CB 0.243 63.159 63.200 -0.473 0.000 0.805 94 S HN 0.667 nan 8.310 nan 0.000 0.458 95 A N 2.390 125.145 122.820 -0.109 0.000 1.848 95 A HA -0.130 4.191 4.320 0.000 0.000 0.217 95 A C 1.799 179.346 177.584 -0.062 0.000 1.220 95 A CA 1.460 53.454 52.037 -0.071 0.000 0.645 95 A CB -0.950 18.021 19.000 -0.048 0.000 0.842 95 A HN 0.483 nan 8.150 nan 0.000 0.451 96 L N -1.607 119.585 121.223 -0.051 0.000 1.886 96 L HA -0.205 4.135 4.340 0.000 0.000 0.226 96 L C 2.823 179.666 176.870 -0.046 0.000 1.091 96 L CA 2.159 56.975 54.840 -0.040 0.000 0.799 96 L CB -1.230 40.811 42.059 -0.030 0.000 0.889 96 L HN 0.689 nan 8.230 nan 0.000 0.429 97 T N -1.232 113.295 114.554 -0.044 0.000 2.502 97 T HA -0.240 4.110 4.350 0.000 0.000 0.238 97 T C 0.852 175.522 174.700 -0.050 0.000 1.324 97 T CA 2.455 64.529 62.100 -0.043 0.000 1.111 97 T CB -0.789 68.051 68.868 -0.047 0.000 0.835 97 T HN 0.964 nan 8.240 nan 0.000 0.449 98 G N -0.123 108.632 108.800 -0.075 0.000 2.566 98 G HA2 -0.005 3.955 3.960 0.000 0.000 0.599 98 G HA3 -0.005 3.955 3.960 0.000 0.000 0.599 98 G C -0.702 174.152 174.900 -0.077 0.000 1.292 98 G CA -0.321 44.736 45.100 -0.072 0.000 0.922 98 G HN 0.791 nan 8.290 nan 0.000 0.514 99 I N 1.881 122.426 120.570 -0.041 0.000 2.321 99 I HA 0.283 4.453 4.170 0.000 0.000 0.291 99 I C -1.926 174.206 176.117 0.025 0.000 0.998 99 I CA -1.658 59.642 61.300 -0.001 0.000 1.227 99 I CB 1.632 39.666 38.000 0.056 0.000 1.368 99 I HN 0.179 nan 8.210 nan 0.000 0.466 100 P HA -0.033 nan 4.420 nan 0.000 0.263 100 P C 1.039 178.355 177.300 0.027 0.000 1.195 100 P CA -0.157 62.953 63.100 0.018 0.000 0.762 100 P CB 0.656 32.362 31.700 0.010 0.000 0.799 101 L N 6.680 127.926 121.223 0.039 0.000 2.064 101 L HA -0.160 4.180 4.340 0.000 0.000 0.216 101 L C -0.861 176.022 176.870 0.022 0.000 1.077 101 L CA 2.795 57.677 54.840 0.069 0.000 0.766 101 L CB -1.954 40.145 42.059 0.067 0.000 0.890 101 L HN 0.329 nan 8.230 nan 0.000 0.435 102 P HA -0.172 nan 4.420 nan 0.000 0.216 102 P C 1.888 179.136 177.300 -0.087 0.000 1.150 102 P CA 0.917 63.977 63.100 -0.066 0.000 0.837 102 P CB -0.058 31.607 31.700 -0.059 0.000 0.786 103 L N -1.079 120.086 121.223 -0.097 0.000 2.217 103 L HA -0.037 4.303 4.340 0.000 0.000 0.211 103 L C 2.123 178.836 176.870 -0.262 0.000 1.107 103 L CA 1.411 56.106 54.840 -0.241 0.000 0.783 103 L CB -1.114 40.831 42.059 -0.190 0.000 0.919 103 L HN -0.097 nan 8.230 nan 0.000 0.442 104 I N -0.998 119.566 120.570 -0.009 0.000 2.193 104 I HA -0.300 3.871 4.170 0.000 0.000 0.240 104 I C 2.437 178.679 176.117 0.209 0.000 1.084 104 I CA 0.979 62.385 61.300 0.175 0.000 1.365 104 I CB -0.313 37.865 38.000 0.296 0.000 1.064 104 I HN 0.209 nan 8.210 nan 0.000 0.410 105 K N 0.584 121.059 120.400 0.125 0.000 2.034 105 K HA -0.270 4.050 4.320 0.000 0.000 0.214 105 K C 2.374 179.081 176.600 0.178 0.000 1.051 105 K CA 2.227 58.562 56.287 0.079 0.000 0.931 105 K CB -0.202 32.172 32.500 -0.209 0.000 0.715 105 K HN 0.119 nan 8.250 nan 0.000 0.446 106 S N -0.809 114.924 115.700 0.056 0.000 2.382 106 S HA -0.143 4.327 4.470 0.000 0.000 0.228 106 S C 1.861 176.605 174.600 0.240 0.000 1.027 106 S CA 0.965 59.219 58.200 0.090 0.000 0.991 106 S CB -0.253 62.930 63.200 -0.028 0.000 0.823 106 S HN 0.316 nan 8.310 nan 0.000 0.469 107 Y N 1.048 121.415 120.300 0.112 0.000 2.130 107 Y HA 0.079 4.629 4.550 0.000 0.000 0.287 107 Y C 2.299 178.246 175.900 0.077 0.000 1.124 107 Y CA 0.503 58.650 58.100 0.080 0.000 1.118 107 Y CB -1.396 37.120 38.460 0.092 0.000 0.994 107 Y HN 0.266 nan 8.280 nan 0.000 0.497 108 L N -0.600 120.813 121.223 0.317 0.000 2.043 108 L HA -0.271 4.069 4.340 0.000 0.000 0.212 108 L C 2.265 179.209 176.870 0.123 0.000 1.075 108 L CA 1.620 56.579 54.840 0.199 0.000 0.752 108 L CB -1.182 40.982 42.059 0.175 0.000 0.891 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 F N 0.259 120.138 119.950 -0.118 0.000 2.046 109 F HA -0.293 4.234 4.527 0.000 0.000 0.297 109 F C 2.586 178.253 175.800 -0.222 0.000 1.123 109 F CA 2.175 59.883 58.000 -0.487 0.000 1.199 109 F CB -0.749 37.909 39.000 -0.570 0.000 0.972 109 F HN 0.218 nan 8.300 nan 0.000 0.474 110 Q N 0.054 119.817 119.800 -0.062 0.000 2.062 110 Q HA -0.276 4.064 4.340 0.000 0.000 0.209 110 Q C 2.352 178.290 176.000 -0.103 0.000 0.996 110 Q CA 2.500 58.253 55.803 -0.084 0.000 0.859 110 Q CB -0.630 28.132 28.738 0.040 0.000 0.920 110 Q HN 0.476 nan 8.270 nan 0.000 0.415 111 L N 0.084 121.267 121.223 -0.066 0.000 2.042 111 L HA -0.241 4.099 4.340 0.000 0.000 0.210 111 L C 2.348 179.149 176.870 -0.115 0.000 1.076 111 L CA 0.996 55.788 54.840 -0.081 0.000 0.749 111 L CB -0.443 41.583 42.059 -0.055 0.000 0.893 111 L HN 0.265 nan 8.230 nan 0.000 0.432 112 L N -0.984 120.147 121.223 -0.152 0.000 2.141 112 L HA -0.199 4.141 4.340 0.000 0.000 0.209 112 L C 2.658 179.407 176.870 -0.202 0.000 1.094 112 L CA 1.025 55.773 54.840 -0.153 0.000 0.763 112 L CB -0.407 41.574 42.059 -0.130 0.000 0.908 112 L HN 0.272 nan 8.230 nan 0.000 0.437 113 Q N -0.447 119.184 119.800 -0.281 0.000 2.152 113 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 113 Q C 2.169 178.029 176.000 -0.234 0.000 0.985 113 Q CA 1.581 57.257 55.803 -0.212 0.000 0.863 113 Q CB -0.267 28.391 28.738 -0.133 0.000 0.904 113 Q HN 0.622 nan 8.270 nan 0.000 0.422 114 G N -0.265 108.431 108.800 -0.173 0.000 2.492 114 G HA2 -0.134 3.827 3.960 0.000 0.000 0.214 114 G HA3 -0.134 3.827 3.960 0.000 0.000 0.214 114 G C 1.224 176.036 174.900 -0.147 0.000 1.147 114 G CA -0.001 44.972 45.100 -0.211 0.000 0.809 114 G HN 0.214 nan 8.290 nan 0.000 0.533 115 L N 1.318 122.445 121.223 -0.159 0.000 2.109 115 L HA 0.298 4.638 4.340 0.000 0.000 0.207 115 L C 2.973 179.658 176.870 -0.309 0.000 1.086 115 L CA 1.771 56.460 54.840 -0.252 0.000 0.760 115 L CB -0.427 41.492 42.059 -0.233 0.000 0.910 115 L HN 0.204 nan 8.230 nan 0.000 0.437 116 A N -1.134 121.589 122.820 -0.162 0.000 1.898 116 A HA -0.245 4.075 4.320 0.000 0.000 0.216 116 A C 2.256 179.826 177.584 -0.024 0.000 1.181 116 A CA 1.655 53.656 52.037 -0.060 0.000 0.620 116 A CB -1.097 17.884 19.000 -0.031 0.000 0.819 116 A HN 0.472 nan 8.150 nan 0.000 0.442 117 F N 0.409 120.219 119.950 -0.234 0.000 2.095 117 F HA -0.295 4.232 4.527 0.000 0.000 0.298 117 F C 2.576 178.315 175.800 -0.102 0.000 1.104 117 F CA 1.892 59.748 58.000 -0.240 0.000 1.232 117 F CB -0.496 38.153 39.000 -0.586 0.000 0.987 117 F HN 0.323 nan 8.300 nan 0.000 0.475 118 C N -0.185 119.178 119.300 0.105 0.000 2.413 118 C HA -0.232 4.228 4.460 0.000 0.000 0.277 118 C C 2.725 177.890 174.990 0.293 0.000 1.228 118 C CA 1.316 60.446 59.018 0.187 0.000 1.731 118 C CB -1.543 26.316 27.740 0.198 0.000 2.042 118 C HN 0.511 nan 8.230 nan 0.000 0.468 119 H N 0.330 119.537 119.070 0.228 0.000 2.387 119 H HA -0.064 4.492 4.556 0.000 0.000 0.299 119 H C 2.447 177.899 175.328 0.207 0.000 1.090 119 H CA 1.598 57.826 56.048 0.299 0.000 1.332 119 H CB -0.832 29.064 29.762 0.224 0.000 1.386 119 H HN 0.367 nan 8.280 nan 0.000 0.516 120 S N 0.082 115.910 115.700 0.214 0.000 2.547 120 S HA -0.094 4.376 4.470 0.000 0.000 0.235 120 S C 0.553 175.120 174.600 -0.055 0.000 0.980 120 S CA 0.676 58.911 58.200 0.059 0.000 0.941 120 S CB -0.119 63.062 63.200 -0.032 0.000 0.763 120 S HN 0.549 nan 8.310 nan 0.000 0.532 121 H N 0.313 119.299 119.070 -0.140 0.000 2.512 121 H HA 0.279 4.835 4.556 0.000 0.000 0.276 121 H C 0.373 175.600 175.328 -0.169 0.000 1.126 121 H CA -0.269 55.677 56.048 -0.169 0.000 1.060 121 H CB 0.074 29.734 29.762 -0.171 0.000 1.646 121 H HN 0.288 nan 8.280 nan 0.000 0.571 122 R N -1.400 118.990 120.500 -0.183 0.000 3.422 122 R HA -0.134 4.206 4.340 0.000 0.000 0.267 122 R C -1.669 174.389 176.300 -0.402 0.000 1.074 122 R CA 0.548 56.102 56.100 -0.909 0.000 0.718 122 R CB -3.167 26.629 30.300 -0.839 0.000 1.157 122 R HN 0.096 nan 8.270 nan 0.000 0.440 123 V N 1.200 121.290 119.914 0.293 0.000 2.656 123 V HA 0.547 4.668 4.120 0.000 0.000 0.307 123 V C 0.247 176.743 176.094 0.670 0.000 1.051 123 V CA -0.861 61.705 62.300 0.443 0.000 0.893 123 V CB 2.003 34.039 31.823 0.356 0.000 0.999 123 V HN 0.307 nan 8.190 nan 0.000 0.426 124 L N 4.012 125.548 121.223 0.522 0.000 2.305 124 L HA 0.493 4.834 4.340 0.000 0.000 0.284 124 L C 1.188 178.236 176.870 0.296 0.000 1.013 124 L CA -0.647 54.433 54.840 0.399 0.000 0.819 124 L CB 1.430 43.646 42.059 0.261 0.000 1.227 124 L HN 0.772 nan 8.230 nan 0.000 0.417 125 H N 4.877 124.040 119.070 0.155 0.000 2.307 125 H HA 0.007 4.563 4.556 0.000 0.000 0.303 125 H C 0.547 175.846 175.328 -0.048 0.000 1.073 125 H CA 1.411 57.417 56.048 -0.070 0.000 1.338 125 H CB 0.555 30.188 29.762 -0.214 0.000 1.389 125 H HN 0.604 nan 8.280 nan 0.000 0.503 126 R N -0.039 120.583 120.500 0.204 0.000 3.878 126 R HA -0.172 4.168 4.340 0.000 0.000 0.330 126 R C -0.694 175.674 176.300 0.113 0.000 1.186 126 R CA 0.946 57.118 56.100 0.121 0.000 0.885 126 R CB -1.676 28.670 30.300 0.077 0.000 1.377 126 R HN 0.324 nan 8.270 nan 0.000 0.523 127 D N -0.029 120.544 120.400 0.287 0.000 3.285 127 D HA 0.183 4.823 4.640 0.000 0.000 0.314 127 D C -0.584 175.769 176.300 0.088 0.000 1.601 127 D CA -0.197 53.900 54.000 0.161 0.000 0.772 127 D CB 0.328 41.163 40.800 0.059 0.000 1.312 127 D HN 0.119 nan 8.370 nan 0.000 0.550 128 L N 1.871 123.066 121.223 -0.047 0.000 2.410 128 L HA 0.327 4.667 4.340 0.000 0.000 0.273 128 L C 0.563 177.229 176.870 -0.340 0.000 1.144 128 L CA 0.489 55.158 54.840 -0.284 0.000 0.863 128 L CB 0.392 42.293 42.059 -0.264 0.000 1.140 128 L HN 0.082 nan 8.230 nan 0.000 0.463 129 K N 2.124 122.269 120.400 -0.425 0.000 2.660 129 K HA 0.327 4.647 4.320 0.000 0.000 0.285 129 K C -2.879 173.491 176.600 -0.384 0.000 0.997 129 K CA -1.446 54.414 56.287 -0.711 0.000 0.861 129 K CB 1.294 33.331 32.500 -0.773 0.000 1.469 129 K HN -0.087 nan 8.250 nan 0.000 0.395 130 P HA -0.208 nan 4.420 nan 0.000 0.218 130 P C 0.636 177.867 177.300 -0.114 0.000 1.146 130 P CA 1.452 64.477 63.100 -0.126 0.000 0.820 130 P CB 0.172 31.864 31.700 -0.013 0.000 0.778 131 Q N -1.175 118.554 119.800 -0.118 0.000 2.167 131 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 131 Q C 1.284 177.213 176.000 -0.118 0.000 0.970 131 Q CA 1.154 56.899 55.803 -0.097 0.000 0.855 131 Q CB -0.868 27.822 28.738 -0.081 0.000 0.911 131 Q HN 0.309 nan 8.270 nan 0.000 0.438 132 N N -0.337 118.277 118.700 -0.143 0.000 2.314 132 N HA 0.108 4.848 4.740 0.000 0.000 0.200 132 N C -0.704 174.704 175.510 -0.171 0.000 1.135 132 N CA 0.219 53.184 53.050 -0.140 0.000 0.835 132 N CB 0.553 38.974 38.487 -0.110 0.000 0.989 132 N HN 0.222 nan 8.380 nan 0.000 0.478 133 L N 1.557 122.672 121.223 -0.180 0.000 2.301 133 L HA 0.429 4.769 4.340 0.000 0.000 0.278 133 L C -0.187 176.556 176.870 -0.213 0.000 1.022 133 L CA -0.403 54.317 54.840 -0.200 0.000 0.854 133 L CB 1.242 43.175 42.059 -0.210 0.000 1.226 133 L HN -0.206 nan 8.230 nan 0.000 0.429 134 L N 4.874 125.971 121.223 -0.210 0.000 2.399 134 L HA 0.594 4.934 4.340 0.000 0.000 0.266 134 L C -0.037 176.672 176.870 -0.268 0.000 1.114 134 L CA -0.628 54.071 54.840 -0.235 0.000 0.804 134 L CB 1.586 43.510 42.059 -0.225 0.000 1.146 134 L HN 0.556 nan 8.230 nan 0.000 0.451 135 I N -0.473 119.921 120.570 -0.294 0.000 2.686 135 I HA 0.539 4.709 4.170 0.000 0.000 0.295 135 I C -0.993 175.014 176.117 -0.184 0.000 1.114 135 I CA -0.820 60.312 61.300 -0.282 0.000 1.038 135 I CB 2.159 39.934 38.000 -0.375 0.000 1.238 135 I HN 0.581 nan 8.210 nan 0.000 0.420 136 N N 1.988 120.660 118.700 -0.048 0.000 2.525 136 N HA 0.396 5.136 4.740 0.000 0.000 0.288 136 N C 0.647 176.265 175.510 0.181 0.000 1.242 136 N CA -0.133 52.986 53.050 0.116 0.000 0.905 136 N CB 1.032 39.533 38.487 0.024 0.000 1.258 136 N HN 0.755 nan 8.380 nan 0.000 0.551 137 T N -2.784 111.820 114.554 0.084 0.000 2.915 137 T HA -0.041 4.309 4.350 0.000 0.000 0.269 137 T C 0.850 175.553 174.700 0.004 0.000 1.071 137 T CA 0.928 63.020 62.100 -0.014 0.000 1.132 137 T CB -0.249 68.482 68.868 -0.228 0.000 0.878 137 T HN 0.546 nan 8.240 nan 0.000 0.479 138 E N 1.043 121.246 120.200 0.005 0.000 2.502 138 E HA 0.176 4.526 4.350 0.000 0.000 0.194 138 E C 1.680 178.290 176.600 0.017 0.000 1.062 138 E CA 0.602 57.004 56.400 0.004 0.000 0.867 138 E CB -0.011 29.688 29.700 -0.002 0.000 0.888 138 E HN 0.768 nan 8.360 nan 0.000 0.510 139 G N 0.875 109.697 108.800 0.036 0.000 2.179 139 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 139 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 139 G C 0.479 175.449 174.900 0.116 0.000 0.990 139 G CA 0.029 45.170 45.100 0.069 0.000 0.646 139 G HN 0.471 nan 8.290 nan 0.000 0.517 140 A N -0.136 122.714 122.820 0.050 0.000 2.407 140 A HA 0.749 5.069 4.320 0.000 0.000 0.248 140 A C 0.137 177.699 177.584 -0.036 0.000 1.082 140 A CA 0.615 52.663 52.037 0.019 0.000 0.785 140 A CB 0.671 19.654 19.000 -0.030 0.000 1.020 140 A HN 1.497 nan 8.150 nan 0.000 0.489 141 I N 0.417 120.933 120.570 -0.089 0.000 2.608 141 I HA 0.627 4.797 4.170 0.000 0.000 0.295 141 I C -0.753 175.265 176.117 -0.165 0.000 1.049 141 I CA -0.595 60.544 61.300 -0.267 0.000 1.063 141 I CB 1.723 39.356 38.000 -0.611 0.000 1.248 141 I HN 0.682 nan 8.210 nan 0.000 0.424 142 K N 7.307 127.606 120.400 -0.168 0.000 2.525 142 K HA 0.481 4.801 4.320 0.000 0.000 0.254 142 K C -1.428 175.119 176.600 -0.088 0.000 0.934 142 K CA -0.809 55.419 56.287 -0.097 0.000 0.802 142 K CB 2.267 34.719 32.500 -0.080 0.000 1.295 142 K HN 0.507 nan 8.250 nan 0.000 0.433 143 L N 2.239 123.442 121.223 -0.033 0.000 2.485 143 L HA 0.317 4.657 4.340 0.000 0.000 0.275 143 L C 0.337 177.264 176.870 0.095 0.000 1.207 143 L CA 0.236 55.056 54.840 -0.033 0.000 0.855 143 L CB 0.438 42.519 42.059 0.036 0.000 1.114 143 L HN 0.821 nan 8.230 nan 0.000 0.485 144 A N 2.135 124.970 122.820 0.025 0.000 2.564 144 A HA 0.502 4.823 4.320 0.000 0.000 0.288 144 A C -0.397 177.248 177.584 0.101 0.000 1.164 144 A CA -0.393 51.698 52.037 0.090 0.000 0.712 144 A CB 1.468 20.415 19.000 -0.089 0.000 1.303 144 A HN 0.814 nan 8.150 nan 0.000 0.418 145 D N -1.101 119.332 120.400 0.055 0.000 3.026 145 D HA -0.129 4.511 4.640 0.000 0.000 0.248 145 D C -0.864 175.375 176.300 -0.103 0.000 1.100 145 D CA 0.421 54.415 54.000 -0.011 0.000 0.855 145 D CB -0.808 39.964 40.800 -0.047 0.000 1.011 145 D HN 0.432 nan 8.370 nan 0.000 0.423 146 F N 0.050 119.953 119.950 -0.078 0.000 2.740 146 F HA 0.239 4.766 4.527 0.000 0.000 0.294 146 F C 2.218 177.937 175.800 -0.135 0.000 1.225 146 F CA 0.543 58.441 58.000 -0.171 0.000 1.426 146 F CB 0.140 39.118 39.000 -0.037 0.000 1.021 146 F HN 0.290 nan 8.300 nan 0.000 0.508 147 G N -0.215 108.560 108.800 -0.042 0.000 2.408 147 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 147 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 147 G C 1.425 176.299 174.900 -0.043 0.000 1.150 147 G CA 0.428 45.520 45.100 -0.013 0.000 0.776 147 G HN 0.410 nan 8.290 nan 0.000 0.542 148 L N 0.791 121.942 121.223 -0.121 0.000 2.667 148 L HA 0.448 4.789 4.340 0.000 0.000 0.232 148 L C 1.597 178.421 176.870 -0.077 0.000 1.138 148 L CA -0.427 54.366 54.840 -0.077 0.000 0.921 148 L CB 0.259 42.277 42.059 -0.068 0.000 1.180 148 L HN 0.203 nan 8.230 nan 0.000 0.487 149 A N 1.157 123.913 122.820 -0.107 0.000 2.327 149 A HA 0.583 4.903 4.320 0.000 0.000 0.255 149 A C 0.274 177.886 177.584 0.047 0.000 1.099 149 A CA -0.015 52.005 52.037 -0.027 0.000 0.801 149 A CB 0.377 19.418 19.000 0.068 0.000 1.062 149 A HN 0.432 nan 8.150 nan 0.000 0.496 150 R N -0.811 119.742 120.500 0.088 0.000 2.663 150 R HA 0.617 4.957 4.340 0.000 0.000 0.267 150 R C -0.969 175.372 176.300 0.068 0.000 1.038 150 R CA 0.097 56.217 56.100 0.034 0.000 0.886 150 R CB 0.918 31.182 30.300 -0.060 0.000 1.249 150 R HN 1.224 nan 8.270 nan 0.000 0.463 151 A N 3.214 126.037 122.820 0.004 0.000 2.366 151 A HA 0.571 4.892 4.320 0.000 0.000 0.272 151 A C -0.526 177.039 177.584 -0.032 0.000 1.135 151 A CA -0.534 51.497 52.037 -0.010 0.000 0.804 151 A CB -0.250 18.725 19.000 -0.042 0.000 1.064 151 A HN 0.595 nan 8.150 nan 0.000 0.499 152 F N 1.208 121.124 119.950 -0.057 0.000 2.509 152 F HA 0.882 5.409 4.527 0.000 0.000 0.334 152 F C 0.476 176.315 175.800 0.065 0.000 1.060 152 F CA -0.776 57.203 58.000 -0.035 0.000 0.997 152 F CB 1.007 40.053 39.000 0.077 0.000 1.271 152 F HN 0.649 nan 8.300 nan 0.000 0.488 153 G N -0.087 108.929 108.800 0.360 0.000 2.568 153 G HA2 0.602 4.562 3.960 0.000 0.000 0.313 153 G HA3 0.602 4.562 3.960 0.000 0.000 0.313 153 G C -1.985 173.042 174.900 0.210 0.000 1.227 153 G CA -1.106 44.088 45.100 0.158 0.000 0.979 153 G HN 0.667 nan 8.290 nan 0.000 0.486 154 V N 2.550 122.518 119.914 0.091 0.000 2.409 154 V HA 0.411 4.531 4.120 0.000 0.000 0.291 154 V C -1.278 174.827 176.094 0.019 0.000 1.020 154 V CA -0.976 61.371 62.300 0.078 0.000 0.848 154 V CB 1.178 33.034 31.823 0.055 0.000 0.990 154 V HN 0.806 nan 8.190 nan 0.000 0.430 155 P HA 0.372 nan 4.420 nan 0.000 0.274 155 P C -0.291 176.981 177.300 -0.046 0.000 1.260 155 P CA -0.210 62.856 63.100 -0.057 0.000 0.793 155 P CB 0.821 32.426 31.700 -0.160 0.000 1.048 156 V N -2.072 117.775 119.914 -0.112 0.000 3.214 156 V HA 0.481 4.601 4.120 0.000 0.000 0.306 156 V C 0.608 176.526 176.094 -0.293 0.000 1.078 156 V CA -0.681 61.572 62.300 -0.078 0.000 1.077 156 V CB 0.366 32.104 31.823 -0.141 0.000 1.121 156 V HN 0.527 nan 8.190 nan 0.000 0.468 157 R N -0.315 119.934 120.500 -0.418 0.000 2.875 157 R HA 0.528 4.868 4.340 0.000 0.000 0.251 157 R C -0.356 175.549 176.300 -0.657 0.000 1.123 157 R CA -0.672 55.248 56.100 -0.299 0.000 1.064 157 R CB 1.644 31.921 30.300 -0.039 0.000 1.205 157 R HN 0.904 nan 8.270 nan 0.000 0.503 158 T N 2.045 116.474 114.554 -0.210 0.000 2.784 158 T HA 0.157 4.507 4.350 0.000 0.000 0.291 158 T C -0.609 173.974 174.700 -0.194 0.000 0.942 158 T CA 0.590 62.541 62.100 -0.249 0.000 1.161 158 T CB -0.178 68.612 68.868 -0.130 0.000 0.885 158 T HN 0.264 nan 8.240 nan 0.000 0.534 162 E N 2.037 122.256 120.200 0.031 0.000 1.892 162 E HA 0.396 4.746 4.350 0.000 0.000 0.271 162 E C -0.792 175.769 176.600 -0.064 0.000 1.146 162 E CA -0.045 56.339 56.400 -0.028 0.000 1.096 162 E CB 1.390 31.123 29.700 0.055 0.000 1.155 162 E HN 0.088 nan 8.360 nan 0.000 0.458 163 V N 1.757 121.566 119.914 -0.174 0.000 2.789 163 V HA 0.452 4.572 4.120 0.000 0.000 0.311 163 V C -0.733 175.284 176.094 -0.128 0.000 1.073 163 V CA -1.038 61.183 62.300 -0.130 0.000 0.921 163 V CB 2.146 33.877 31.823 -0.154 0.000 1.009 163 V HN 0.327 nan 8.190 nan 0.000 0.426 164 V N 2.699 122.584 119.914 -0.048 0.000 3.345 164 V HA -0.163 3.957 4.120 0.000 0.000 0.481 164 V C 0.243 176.361 176.094 0.040 0.000 0.682 164 V CA 0.133 62.440 62.300 0.011 0.000 2.024 164 V CB -1.214 30.619 31.823 0.016 0.000 2.475 164 V HN 1.069 nan 8.190 nan 0.000 0.501 165 T N 6.084 120.687 114.554 0.081 0.000 2.891 165 T HA 0.091 4.441 4.350 0.000 0.000 0.296 165 T C 1.109 175.903 174.700 0.156 0.000 1.025 165 T CA 0.631 62.788 62.100 0.095 0.000 1.149 165 T CB 0.475 69.436 68.868 0.154 0.000 1.007 165 T HN 0.976 nan 8.240 nan 0.000 0.528 166 L N 3.714 124.981 121.223 0.072 0.000 1.997 166 L HA -0.122 4.218 4.340 0.000 0.000 0.216 166 L C 1.871 178.891 176.870 0.250 0.000 1.074 166 L CA 1.988 56.893 54.840 0.108 0.000 0.763 166 L CB -0.870 41.226 42.059 0.061 0.000 0.890 166 L HN 0.774 nan 8.230 nan 0.000 0.434 167 W N -1.022 120.267 121.300 -0.018 0.000 2.387 167 W HA -0.169 4.491 4.660 0.000 0.000 0.272 167 W C 1.925 178.211 176.519 -0.389 0.000 1.224 167 W CA 0.942 58.144 57.345 -0.239 0.000 1.210 167 W CB -0.967 28.238 29.460 -0.426 0.000 1.125 167 W HN 0.312 nan 8.180 nan 0.000 0.572 168 Y N -1.124 119.404 120.300 0.381 0.000 2.531 168 Y HA 0.254 4.804 4.550 0.000 0.000 0.249 168 Y C 1.211 177.341 175.900 0.384 0.000 1.168 168 Y CA -0.637 57.684 58.100 0.369 0.000 1.226 168 Y CB -0.313 38.296 38.460 0.249 0.000 1.177 168 Y HN -0.357 nan 8.280 nan 0.000 0.527 169 R N 1.870 122.554 120.500 0.307 0.000 2.389 169 R HA 0.534 4.874 4.340 0.000 0.000 0.295 169 R C 0.100 176.295 176.300 -0.175 0.000 1.075 169 R CA -0.127 56.023 56.100 0.083 0.000 1.005 169 R CB 0.446 30.747 30.300 0.000 0.000 0.987 169 R HN 0.212 nan 8.270 nan 0.000 0.452 170 A N 6.209 128.754 122.820 -0.460 0.000 2.351 170 A HA 0.282 4.602 4.320 0.000 0.000 0.257 170 A C -1.605 175.542 177.584 -0.728 0.000 1.087 170 A CA -1.452 49.888 52.037 -1.163 0.000 0.798 170 A CB 0.276 18.854 19.000 -0.703 0.000 1.033 170 A HN 0.765 nan 8.150 nan 0.000 0.488 171 P HA -0.221 nan 4.420 nan 0.000 0.216 171 P C 0.975 178.344 177.300 0.114 0.000 1.150 171 P CA 1.638 64.627 63.100 -0.185 0.000 0.837 171 P CB 0.033 31.783 31.700 0.083 0.000 0.786 172 E N 0.305 120.584 120.200 0.131 0.000 2.268 172 E HA -0.113 4.237 4.350 0.000 0.000 0.195 172 E C 2.030 178.741 176.600 0.186 0.000 0.995 172 E CA 0.888 57.476 56.400 0.313 0.000 0.836 172 E CB -0.929 28.971 29.700 0.334 0.000 0.763 172 E HN 0.331 nan 8.360 nan 0.000 0.491 173 I N 0.609 121.193 120.570 0.024 0.000 2.585 173 I HA -0.111 4.059 4.170 0.000 0.000 0.254 173 I C 2.412 178.617 176.117 0.147 0.000 1.129 173 I CA 0.341 61.639 61.300 -0.005 0.000 1.455 173 I CB -0.042 37.771 38.000 -0.312 0.000 1.111 173 I HN -0.018 nan 8.210 nan 0.000 0.433 174 L N 0.276 121.530 121.223 0.052 0.000 2.275 174 L HA -0.102 4.238 4.340 0.000 0.000 0.215 174 L C 1.830 178.801 176.870 0.168 0.000 1.119 174 L CA 1.004 55.895 54.840 0.085 0.000 0.790 174 L CB -0.167 41.884 42.059 -0.012 0.000 0.919 174 L HN 0.261 nan 8.230 nan 0.000 0.443 175 L N -0.502 120.840 121.223 0.199 0.000 2.653 175 L HA 0.235 4.575 4.340 0.000 0.000 0.231 175 L C 1.405 178.360 176.870 0.141 0.000 1.153 175 L CA 0.248 55.209 54.840 0.202 0.000 0.933 175 L CB -0.289 41.894 42.059 0.205 0.000 1.175 175 L HN 0.379 nan 8.230 nan 0.000 0.473 176 G N 0.235 109.142 108.800 0.179 0.000 2.166 176 G HA2 -0.376 3.585 3.960 0.000 0.000 0.260 176 G HA3 -0.376 3.585 3.960 0.000 0.000 0.260 176 G C 0.580 175.497 174.900 0.028 0.000 0.986 176 G CA 0.323 45.419 45.100 -0.008 0.000 0.683 176 G HN 0.516 nan 8.290 nan 0.000 0.527 177 C N 0.796 120.173 119.300 0.128 0.000 2.634 177 C HA 0.464 4.924 4.460 0.000 0.000 0.417 177 C C 2.252 177.280 174.990 0.064 0.000 1.334 177 C CA 0.637 59.710 59.018 0.091 0.000 1.829 177 C CB 0.523 28.363 27.740 0.167 0.000 2.665 177 C HN 0.763 nan 8.230 nan 0.000 0.614 178 K N 2.257 122.588 120.400 -0.115 0.000 2.432 178 K HA 0.007 4.327 4.320 0.000 0.000 0.196 178 K C -0.673 175.693 176.600 -0.390 0.000 1.038 178 K CA 0.889 56.992 56.287 -0.307 0.000 0.986 178 K CB -0.071 32.104 32.500 -0.542 0.000 0.782 178 K HN 0.757 nan 8.250 nan 0.000 0.485 179 Y N 0.561 120.875 120.300 0.023 0.000 2.442 179 Y HA 0.343 4.893 4.550 0.000 0.000 0.344 179 Y C -0.719 175.217 175.900 0.059 0.000 0.976 179 Y CA -1.879 56.173 58.100 -0.081 0.000 1.040 179 Y CB 1.566 39.980 38.460 -0.076 0.000 1.228 179 Y HN 0.096 nan 8.280 nan 0.000 0.451 180 Y N -0.874 119.513 120.300 0.145 0.000 2.588 180 Y HA 0.879 5.429 4.550 0.000 0.000 0.343 180 Y C -0.624 175.297 175.900 0.035 0.000 1.065 180 Y CA -1.140 57.017 58.100 0.095 0.000 1.038 180 Y CB 1.848 40.365 38.460 0.094 0.000 1.297 180 Y HN 0.497 nan 8.280 nan 0.000 0.467 181 S N -0.731 115.068 115.700 0.165 0.000 3.359 181 S HA 0.293 4.763 4.470 0.000 0.000 0.323 181 S C 0.951 175.442 174.600 -0.181 0.000 1.143 181 S CA -0.064 58.064 58.200 -0.120 0.000 0.989 181 S CB 0.526 63.595 63.200 -0.218 0.000 1.375 181 S HN 1.125 nan 8.310 nan 0.000 0.728 182 T N 0.792 115.046 114.554 -0.500 0.000 2.802 182 T HA -0.115 4.235 4.350 0.000 0.000 0.269 182 T C 1.746 176.342 174.700 -0.174 0.000 1.062 182 T CA 1.801 63.528 62.100 -0.622 0.000 1.133 182 T CB -0.992 67.289 68.868 -0.978 0.000 0.852 182 T HN 0.749 nan 8.240 nan 0.000 0.485 183 A N 1.584 124.368 122.820 -0.059 0.000 2.024 183 A HA 0.047 4.367 4.320 0.000 0.000 0.220 183 A C 2.678 180.345 177.584 0.139 0.000 1.164 183 A CA 1.733 53.807 52.037 0.061 0.000 0.643 183 A CB -1.081 17.951 19.000 0.053 0.000 0.806 183 A HN 0.975 nan 8.150 nan 0.000 0.451 184 V N -2.368 117.612 119.914 0.109 0.000 2.970 184 V HA -0.122 3.998 4.120 0.000 0.000 0.260 184 V C 1.448 177.659 176.094 0.196 0.000 1.100 184 V CA 2.380 64.749 62.300 0.115 0.000 1.122 184 V CB -0.543 31.268 31.823 -0.019 0.000 0.721 184 V HN 0.369 nan 8.190 nan 0.000 0.483 185 D N 0.339 120.869 120.400 0.216 0.000 2.183 185 D HA 0.051 4.691 4.640 0.000 0.000 0.205 185 D C 2.182 178.622 176.300 0.233 0.000 0.962 185 D CA 1.052 55.195 54.000 0.239 0.000 0.849 185 D CB 0.046 41.047 40.800 0.336 0.000 0.978 185 D HN 0.402 nan 8.370 nan 0.000 0.488 186 I N 0.590 121.311 120.570 0.253 0.000 2.142 186 I HA -0.245 3.925 4.170 0.000 0.000 0.240 186 I C 2.425 178.682 176.117 0.234 0.000 1.078 186 I CA 0.868 62.295 61.300 0.212 0.000 1.343 186 I CB -1.002 37.115 38.000 0.195 0.000 1.046 186 I HN 0.295 nan 8.210 nan 0.000 0.405 187 W N 1.978 123.340 121.300 0.104 0.000 2.277 187 W HA -0.357 4.303 4.660 0.000 0.000 0.327 187 W C 2.693 179.309 176.519 0.162 0.000 1.284 187 W CA 2.452 59.867 57.345 0.117 0.000 1.277 187 W CB -0.393 29.127 29.460 0.100 0.000 1.141 187 W HN 0.125 nan 8.180 nan 0.000 0.482 188 S N 0.942 116.891 115.700 0.415 0.000 2.353 188 S HA -0.214 4.256 4.470 0.000 0.000 0.222 188 S C 1.933 176.654 174.600 0.200 0.000 1.035 188 S CA 1.650 60.058 58.200 0.346 0.000 1.025 188 S CB -0.870 62.492 63.200 0.270 0.000 0.902 188 S HN 0.259 nan 8.310 nan 0.000 0.440 189 L N 0.884 122.187 121.223 0.132 0.000 2.042 189 L HA -0.139 4.201 4.340 0.000 0.000 0.210 189 L C 2.719 179.660 176.870 0.118 0.000 1.076 189 L CA 1.365 56.262 54.840 0.094 0.000 0.749 189 L CB -1.375 40.727 42.059 0.072 0.000 0.893 189 L HN 0.453 nan 8.230 nan 0.000 0.432 190 G N -0.423 108.416 108.800 0.066 0.000 2.514 190 G HA2 -0.301 3.660 3.960 0.000 0.000 0.217 190 G HA3 -0.301 3.660 3.960 0.000 0.000 0.217 190 G C 1.628 176.506 174.900 -0.036 0.000 1.198 190 G CA 1.083 46.190 45.100 0.011 0.000 0.780 190 G HN 0.449 nan 8.290 nan 0.000 0.565 191 C N 0.551 119.787 119.300 -0.108 0.000 2.396 191 C HA -0.054 4.406 4.460 0.000 0.000 0.277 191 C C 2.808 177.834 174.990 0.059 0.000 1.231 191 C CA 0.576 59.538 59.018 -0.092 0.000 1.775 191 C CB -1.079 26.680 27.740 0.031 0.000 2.036 191 C HN 0.460 nan 8.230 nan 0.000 0.484 192 I N -0.233 120.445 120.570 0.180 0.000 2.546 192 I HA -0.123 4.047 4.170 0.000 0.000 0.255 192 I C 2.433 178.670 176.117 0.200 0.000 1.163 192 I CA 1.176 62.593 61.300 0.194 0.000 1.457 192 I CB -0.557 37.522 38.000 0.132 0.000 1.092 192 I HN 0.287 nan 8.210 nan 0.000 0.434 193 F N 2.559 122.519 119.950 0.016 0.000 2.084 193 F HA -0.129 4.398 4.527 0.000 0.000 0.296 193 F C 2.521 178.304 175.800 -0.027 0.000 1.111 193 F CA 1.232 59.243 58.000 0.019 0.000 1.224 193 F CB -0.958 38.033 39.000 -0.014 0.000 0.991 193 F HN 0.003 nan 8.300 nan 0.000 0.471 194 A N 0.338 123.005 122.820 -0.255 0.000 1.884 194 A HA -0.315 4.005 4.320 0.000 0.000 0.219 194 A C 2.314 179.769 177.584 -0.216 0.000 1.197 194 A CA 2.168 53.967 52.037 -0.396 0.000 0.637 194 A CB -1.341 17.416 19.000 -0.404 0.000 0.827 194 A HN 0.595 nan 8.150 nan 0.000 0.450 195 E N -1.052 119.091 120.200 -0.094 0.000 2.153 195 E HA -0.161 4.189 4.350 0.000 0.000 0.194 195 E C 1.985 178.597 176.600 0.021 0.000 0.988 195 E CA 1.155 57.536 56.400 -0.031 0.000 0.811 195 E CB -0.162 29.575 29.700 0.061 0.000 0.746 195 E HN 0.695 nan 8.360 nan 0.000 0.466 196 M N -0.293 119.361 119.600 0.090 0.000 2.476 196 M HA -0.111 4.369 4.480 0.000 0.000 0.262 196 M C 1.942 178.292 176.300 0.082 0.000 1.079 196 M CA 0.496 55.880 55.300 0.140 0.000 1.104 196 M CB 0.322 33.082 32.600 0.266 0.000 1.409 196 M HN 0.049 nan 8.290 nan 0.000 0.467 197 V N -0.237 119.681 119.914 0.006 0.000 2.249 197 V HA -0.172 3.948 4.120 0.000 0.000 0.239 197 V C 2.317 178.371 176.094 -0.066 0.000 1.038 197 V CA 2.285 64.559 62.300 -0.044 0.000 1.005 197 V CB -0.855 30.866 31.823 -0.170 0.000 0.646 197 V HN 0.528 nan 8.190 nan 0.000 0.455 198 T N -2.449 112.039 114.554 -0.109 0.000 3.169 198 T HA 0.105 4.455 4.350 0.000 0.000 0.250 198 T C 0.870 175.517 174.700 -0.088 0.000 1.111 198 T CA -0.184 61.850 62.100 -0.111 0.000 1.010 198 T CB -0.336 68.439 68.868 -0.154 0.000 0.984 198 T HN 0.435 nan 8.240 nan 0.000 0.537 199 R N 0.695 121.157 120.500 -0.062 0.000 3.405 199 R HA -0.172 4.168 4.340 0.000 0.000 0.258 199 R C 0.030 176.298 176.300 -0.054 0.000 1.030 199 R CA 0.673 56.747 56.100 -0.043 0.000 0.691 199 R CB -1.532 28.739 30.300 -0.048 0.000 1.093 199 R HN 0.664 nan 8.270 nan 0.000 0.448 200 R N -0.396 120.055 120.500 -0.081 0.000 2.629 200 R HA 0.539 4.879 4.340 0.000 0.000 0.266 200 R C -1.150 175.052 176.300 -0.164 0.000 1.051 200 R CA -0.015 56.020 56.100 -0.108 0.000 0.895 200 R CB 1.460 31.680 30.300 -0.133 0.000 1.246 200 R HN 0.112 nan 8.270 nan 0.000 0.459 201 A N 2.461 125.151 122.820 -0.216 0.000 2.466 201 A HA 0.121 4.441 4.320 0.000 0.000 0.238 201 A C 0.660 177.981 177.584 -0.439 0.000 1.074 201 A CA -0.247 51.588 52.037 -0.335 0.000 0.774 201 A CB 0.369 18.998 19.000 -0.620 0.000 1.015 201 A HN 0.670 nan 8.150 nan 0.000 0.498 202 L N 0.301 121.215 121.223 -0.515 0.000 2.298 202 L HA 0.382 4.722 4.340 0.000 0.000 0.209 202 L C -0.171 176.179 176.870 -0.867 0.000 1.084 202 L CA 1.463 55.863 54.840 -0.733 0.000 0.816 202 L CB -0.067 41.451 42.059 -0.902 0.000 0.967 202 L HN 0.556 nan 8.230 nan 0.000 0.460 203 F N 0.707 120.401 119.950 -0.427 0.000 2.627 203 F HA 0.421 4.948 4.527 0.000 0.000 0.344 203 F C -2.211 173.229 175.800 -0.600 0.000 1.505 203 F CA -2.701 55.071 58.000 -0.380 0.000 1.111 203 F CB 0.135 39.017 39.000 -0.197 0.000 1.585 203 F HN -0.041 nan 8.300 nan 0.000 0.582 204 P HA 0.150 nan 4.420 nan 0.000 0.231 204 P C 0.840 177.858 177.300 -0.469 0.000 1.756 204 P CA 0.379 62.652 63.100 -1.378 0.000 0.990 204 P CB 0.140 31.166 31.700 -1.123 0.000 1.973 205 G N 1.376 110.108 108.800 -0.113 0.000 2.580 205 G HA2 0.230 4.190 3.960 0.000 0.000 0.278 205 G HA3 0.230 4.190 3.960 0.000 0.000 0.278 205 G C 0.336 175.394 174.900 0.263 0.000 1.212 205 G CA -0.395 44.750 45.100 0.074 0.000 0.939 205 G HN 0.324 nan 8.290 nan 0.000 0.513 206 D N -2.550 117.924 120.400 0.122 0.000 2.527 206 D HA 0.120 4.760 4.640 0.000 0.000 0.224 206 D C 0.525 176.844 176.300 0.033 0.000 1.217 206 D CA 0.436 54.500 54.000 0.107 0.000 0.819 206 D CB 0.255 41.104 40.800 0.082 0.000 1.061 206 D HN 0.473 nan 8.370 nan 0.000 0.515 207 S N -1.308 114.391 115.700 -0.002 0.000 2.643 207 S HA 0.315 4.785 4.470 0.000 0.000 0.270 207 S C 0.597 175.156 174.600 -0.068 0.000 1.166 207 S CA -0.714 57.463 58.200 -0.038 0.000 0.815 207 S CB 1.868 65.029 63.200 -0.064 0.000 1.139 207 S HN -0.116 nan 8.310 nan 0.000 0.472 208 E N -0.118 120.038 120.200 -0.073 0.000 2.072 208 E HA -0.094 4.256 4.350 0.000 0.000 0.191 208 E C 1.632 178.117 176.600 -0.193 0.000 0.985 208 E CA 1.294 57.641 56.400 -0.088 0.000 0.801 208 E CB -0.261 29.416 29.700 -0.037 0.000 0.750 208 E HN 0.571 nan 8.360 nan 0.000 0.452 209 I N 1.810 122.226 120.570 -0.257 0.000 2.315 209 I HA -0.216 3.954 4.170 0.000 0.000 0.248 209 I C 1.902 177.595 176.117 -0.707 0.000 1.117 209 I CA 1.400 62.391 61.300 -0.515 0.000 1.404 209 I CB -0.094 37.617 38.000 -0.481 0.000 1.071 209 I HN -0.044 nan 8.210 nan 0.000 0.419 210 D N -0.257 119.897 120.400 -0.410 0.000 2.117 210 D HA -0.279 4.361 4.640 0.000 0.000 0.197 210 D C 2.144 178.293 176.300 -0.253 0.000 0.987 210 D CA 1.375 55.201 54.000 -0.290 0.000 0.829 210 D CB -0.138 40.581 40.800 -0.135 0.000 0.961 210 D HN 0.368 nan 8.370 nan 0.000 0.460 211 Q N -0.063 119.609 119.800 -0.213 0.000 2.096 211 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 211 Q C 2.321 178.127 176.000 -0.323 0.000 0.982 211 Q CA 1.285 56.976 55.803 -0.186 0.000 0.850 211 Q CB -0.442 28.232 28.738 -0.106 0.000 0.901 211 Q HN 0.404 nan 8.270 nan 0.000 0.422 212 L N -0.862 120.108 121.223 -0.422 0.000 1.994 212 L HA -0.168 4.172 4.340 0.000 0.000 0.208 212 L C 2.094 178.468 176.870 -0.827 0.000 1.071 212 L CA 1.094 55.536 54.840 -0.662 0.000 0.745 212 L CB -0.534 41.109 42.059 -0.694 0.000 0.892 212 L HN 0.274 nan 8.230 nan 0.000 0.431 213 F N 0.264 119.768 119.950 -0.743 0.000 2.269 213 F HA -0.141 4.387 4.527 0.000 0.000 0.301 213 F C 2.631 178.091 175.800 -0.566 0.000 1.082 213 F CA 0.951 58.609 58.000 -0.569 0.000 1.360 213 F CB -0.948 37.910 39.000 -0.238 0.000 1.041 213 F HN 0.022 nan 8.300 nan 0.000 0.512 214 R N -0.036 120.316 120.500 -0.247 0.000 2.090 214 R HA -0.021 4.319 4.340 0.000 0.000 0.228 214 R C 2.252 178.412 176.300 -0.234 0.000 1.110 214 R CA 0.961 56.943 56.100 -0.198 0.000 0.973 214 R CB -0.300 29.949 30.300 -0.085 0.000 0.869 214 R HN 0.234 nan 8.270 nan 0.000 0.440 215 I N -0.125 120.136 120.570 -0.516 0.000 2.252 215 I HA -0.229 3.941 4.170 0.000 0.000 0.245 215 I C 1.464 177.643 176.117 0.104 0.000 1.102 215 I CA 1.019 61.974 61.300 -0.575 0.000 1.385 215 I CB -0.214 37.501 38.000 -0.475 0.000 1.064 215 I HN 0.050 nan 8.210 nan 0.000 0.414 216 F N 1.313 121.266 119.950 0.006 0.000 2.234 216 F HA -0.085 4.442 4.527 0.000 0.000 0.299 216 F C 2.576 178.344 175.800 -0.053 0.000 1.087 216 F CA 1.023 59.101 58.000 0.130 0.000 1.340 216 F CB -1.092 38.040 39.000 0.220 0.000 1.031 216 F HN 0.008 nan 8.300 nan 0.000 0.500 217 R N -0.887 119.483 120.500 -0.218 0.000 2.189 217 R HA -0.038 4.303 4.340 0.000 0.000 0.218 217 R C 1.913 178.147 176.300 -0.110 0.000 1.074 217 R CA 1.409 57.247 56.100 -0.437 0.000 0.991 217 R CB -0.526 29.284 30.300 -0.818 0.000 0.883 217 R HN 0.189 nan 8.270 nan 0.000 0.457 218 T N 0.496 115.071 114.554 0.035 0.000 2.976 218 T HA 0.132 4.482 4.350 0.000 0.000 0.257 218 T C 1.532 176.298 174.700 0.110 0.000 1.051 218 T CA 0.705 62.843 62.100 0.064 0.000 1.141 218 T CB 0.282 69.258 68.868 0.180 0.000 0.881 218 T HN 0.092 nan 8.240 nan 0.000 0.461 219 L N -0.173 121.197 121.223 0.244 0.000 2.966 219 L HA 0.459 4.799 4.340 0.000 0.000 0.262 219 L C 0.783 177.907 176.870 0.423 0.000 1.165 219 L CA -0.336 54.694 54.840 0.318 0.000 0.978 219 L CB 0.710 42.943 42.059 0.290 0.000 1.337 219 L HN 0.352 nan 8.230 nan 0.000 0.563 220 G N 0.361 109.392 108.800 0.384 0.000 2.911 220 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 220 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 220 G C -0.345 174.668 174.900 0.189 0.000 1.136 220 G CA -0.912 44.368 45.100 0.300 0.000 0.764 220 G HN -0.146 nan 8.290 nan 0.000 0.626 221 T N 5.120 119.712 114.554 0.063 0.000 2.902 221 T HA 0.443 4.793 4.350 0.000 0.000 0.301 221 T C -1.229 173.235 174.700 -0.393 0.000 1.012 221 T CA 0.459 62.308 62.100 -0.418 0.000 1.151 221 T CB 1.060 69.786 68.868 -0.237 0.000 0.946 221 T HN 0.629 nan 8.240 nan 0.000 0.542 222 P HA 0.388 nan 4.420 nan 0.000 0.281 222 P C -1.168 175.976 177.300 -0.261 0.000 1.249 222 P CA -0.577 62.237 63.100 -0.477 0.000 0.810 222 P CB 1.039 32.350 31.700 -0.647 0.000 1.008 223 D N -0.745 119.562 120.400 -0.154 0.000 2.592 223 D HA 0.188 4.828 4.640 0.000 0.000 0.263 223 D C 0.880 177.129 176.300 -0.085 0.000 1.132 223 D CA -0.698 53.224 54.000 -0.130 0.000 0.996 223 D CB 0.284 41.037 40.800 -0.078 0.000 1.442 223 D HN 0.126 nan 8.370 nan 0.000 0.486 224 E N -0.273 119.867 120.200 -0.101 0.000 2.209 224 E HA -0.100 4.250 4.350 0.000 0.000 0.196 224 E C 1.929 178.537 176.600 0.013 0.000 0.993 224 E CA 0.703 57.065 56.400 -0.062 0.000 0.819 224 E CB -0.184 29.471 29.700 -0.074 0.000 0.745 224 E HN 0.370 nan 8.360 nan 0.000 0.477 225 V N 0.808 120.729 119.914 0.012 0.000 2.239 225 V HA -0.173 3.947 4.120 0.000 0.000 0.242 225 V C 2.435 178.574 176.094 0.075 0.000 1.038 225 V CA 1.459 63.782 62.300 0.038 0.000 1.002 225 V CB -0.653 31.185 31.823 0.026 0.000 0.641 225 V HN 0.109 nan 8.190 nan 0.000 0.449 226 V N -1.432 118.525 119.914 0.072 0.000 2.490 226 V HA -0.143 3.977 4.120 0.000 0.000 0.250 226 V C 0.576 176.795 176.094 0.207 0.000 1.061 226 V CA 1.493 63.855 62.300 0.103 0.000 1.064 226 V CB 0.124 31.983 31.823 0.061 0.000 0.670 226 V HN 0.746 nan 8.190 nan 0.000 0.461 227 W N 1.828 123.108 121.300 -0.032 0.000 2.409 227 W HA 0.477 5.137 4.660 0.000 0.000 0.285 227 W C -3.163 173.335 176.519 -0.035 0.000 1.030 227 W CA -3.377 53.965 57.345 -0.004 0.000 1.330 227 W CB 0.546 29.982 29.460 -0.039 0.000 1.236 227 W HN 0.101 nan 8.180 nan 0.000 0.341 228 P HA 0.252 nan 4.420 nan 0.000 0.265 228 P C 0.877 178.211 177.300 0.057 0.000 1.193 228 P CA 2.595 65.774 63.100 0.131 0.000 0.765 228 P CB 0.949 32.729 31.700 0.134 0.000 0.823 229 G N 1.321 110.061 108.800 -0.100 0.000 2.299 229 G HA2 -0.339 3.621 3.960 0.000 0.000 0.237 229 G HA3 -0.339 3.621 3.960 0.000 0.000 0.237 229 G C 1.048 175.702 174.900 -0.411 0.000 1.027 229 G CA 0.377 45.369 45.100 -0.181 0.000 0.619 229 G HN 0.463 nan 8.290 nan 0.000 0.513 230 V N -0.159 119.338 119.914 -0.696 0.000 2.282 230 V HA -0.166 3.954 4.120 0.000 0.000 0.249 230 V C 3.000 178.544 176.094 -0.916 0.000 1.057 230 V CA 3.512 65.221 62.300 -0.984 0.000 1.032 230 V CB -2.048 29.127 31.823 -1.080 0.000 0.645 230 V HN 1.276 nan 8.190 nan 0.000 0.447 231 T N -1.467 112.544 114.554 -0.906 0.000 2.977 231 T HA -0.080 4.270 4.350 0.000 0.000 0.271 231 T C 1.585 176.002 174.700 -0.471 0.000 1.105 231 T CA 1.520 62.950 62.100 -1.117 0.000 1.116 231 T CB -0.609 67.903 68.868 -0.595 0.000 0.878 231 T HN 0.618 nan 8.240 nan 0.000 0.509 232 S N 0.622 116.119 115.700 -0.340 0.000 2.556 232 S HA 0.391 4.861 4.470 0.000 0.000 0.216 232 S C 0.651 175.168 174.600 -0.138 0.000 0.970 232 S CA -0.370 57.728 58.200 -0.170 0.000 0.912 232 S CB -0.337 62.783 63.200 -0.133 0.000 0.790 232 S HN 0.490 nan 8.310 nan 0.000 0.504 233 M N 1.955 121.440 119.600 -0.193 0.000 2.252 233 M HA 0.126 4.606 4.480 0.000 0.000 0.333 233 M C -1.630 174.652 176.300 -0.029 0.000 1.111 233 M CA -1.539 53.690 55.300 -0.118 0.000 1.140 233 M CB -0.044 32.448 32.600 -0.180 0.000 1.538 233 M HN -0.112 nan 8.290 nan 0.000 0.448 234 P HA -0.165 nan 4.420 nan 0.000 0.215 234 P C 0.071 177.364 177.300 -0.012 0.000 1.157 234 P CA 1.373 64.453 63.100 -0.034 0.000 0.874 234 P CB 0.169 31.831 31.700 -0.063 0.000 0.790 235 D N -2.869 117.547 120.400 0.026 0.000 2.358 235 D HA 0.037 4.677 4.640 0.000 0.000 0.224 235 D C 0.128 176.491 176.300 0.104 0.000 1.123 235 D CA -0.180 53.855 54.000 0.057 0.000 0.833 235 D CB -0.645 40.205 40.800 0.084 0.000 0.946 235 D HN 0.248 nan 8.370 nan 0.000 0.505 236 Y N 1.702 121.950 120.300 -0.088 0.000 2.304 236 Y HA 0.271 4.821 4.550 0.000 0.000 0.327 236 Y C -0.186 175.383 175.900 -0.552 0.000 1.209 236 Y CA -0.130 57.806 58.100 -0.273 0.000 1.299 236 Y CB 0.669 38.994 38.460 -0.225 0.000 1.249 236 Y HN -0.378 nan 8.280 nan 0.000 0.519 237 K N 6.888 125.986 120.400 -2.169 0.000 2.482 237 K HA 0.265 4.586 4.320 0.000 0.000 0.251 237 K C -2.415 173.260 176.600 -1.543 0.000 0.936 237 K CA -2.070 53.329 56.287 -1.479 0.000 0.791 237 K CB 1.731 33.697 32.500 -0.890 0.000 1.213 237 K HN 0.377 nan 8.250 nan 0.000 0.428 238 P HA -0.161 nan 4.420 nan 0.000 0.219 238 P C 0.968 178.114 177.300 -0.257 0.000 1.146 238 P CA 1.190 64.058 63.100 -0.387 0.000 0.808 238 P CB 0.294 31.887 31.700 -0.178 0.000 0.779 239 S N -2.447 113.119 115.700 -0.223 0.000 2.561 239 S HA -0.021 4.449 4.470 0.000 0.000 0.225 239 S C 0.676 175.300 174.600 0.041 0.000 0.977 239 S CA -0.165 57.990 58.200 -0.074 0.000 0.926 239 S CB -1.131 62.054 63.200 -0.025 0.000 0.769 239 S HN -0.134 nan 8.310 nan 0.000 0.533 240 F N 3.977 123.826 119.950 -0.169 0.000 2.593 240 F HA 0.259 4.786 4.527 0.000 0.000 0.393 240 F C -2.011 173.614 175.800 -0.291 0.000 1.037 240 F CA -2.619 55.301 58.000 -0.133 0.000 1.195 240 F CB -0.967 38.005 39.000 -0.047 0.000 1.034 240 F HN 0.088 nan 8.300 nan 0.000 0.552 241 P HA -0.048 nan 4.420 nan 0.000 0.264 241 P C -0.513 176.392 177.300 -0.658 0.000 1.179 241 P CA 0.282 62.920 63.100 -0.770 0.000 0.763 241 P CB 0.361 31.071 31.700 -1.650 0.000 0.806 242 K N 2.980 123.078 120.400 -0.504 0.000 2.291 242 K HA 0.172 4.492 4.320 0.000 0.000 0.242 242 K C -0.252 176.239 176.600 -0.183 0.000 1.098 242 K CA -0.317 55.819 56.287 -0.251 0.000 1.036 242 K CB 0.372 32.786 32.500 -0.144 0.000 1.655 242 K HN 0.492 nan 8.250 nan 0.000 0.432 243 W N 1.127 122.405 121.300 -0.037 0.000 2.184 243 W HA 0.265 4.925 4.660 0.000 0.000 0.338 243 W C 0.718 177.243 176.519 0.011 0.000 1.257 243 W CA -0.849 56.494 57.345 -0.003 0.000 1.243 243 W CB 0.687 30.165 29.460 0.030 0.000 1.122 243 W HN 0.394 nan 8.180 nan 0.000 0.585 244 A N 2.891 125.876 122.820 0.275 0.000 2.332 244 A HA 0.354 4.674 4.320 0.000 0.000 0.258 244 A C 0.198 177.890 177.584 0.180 0.000 1.087 244 A CA -0.457 51.681 52.037 0.169 0.000 0.802 244 A CB 0.341 19.416 19.000 0.124 0.000 1.042 244 A HN 0.677 nan 8.150 nan 0.000 0.489 245 R N 0.933 121.521 120.500 0.147 0.000 2.357 245 R HA 0.229 4.569 4.340 0.000 0.000 0.296 245 R C -0.209 176.161 176.300 0.116 0.000 1.052 245 R CA -0.208 55.985 56.100 0.155 0.000 0.988 245 R CB 0.433 30.835 30.300 0.170 0.000 1.025 245 R HN 0.853 nan 8.270 nan 0.000 0.469 246 Q N 2.101 121.957 119.800 0.093 0.000 2.314 246 Q HA -0.019 4.321 4.340 0.000 0.000 0.258 246 Q C -0.801 175.236 176.000 0.061 0.000 0.954 246 Q CA -0.281 55.547 55.803 0.041 0.000 0.890 246 Q CB 1.006 29.725 28.738 -0.031 0.000 1.210 246 Q HN 0.526 nan 8.270 nan 0.000 0.410 247 D N 3.134 123.562 120.400 0.048 0.000 2.536 247 D HA -0.165 4.475 4.640 0.000 0.000 0.260 247 D C 0.300 176.638 176.300 0.062 0.000 1.270 247 D CA 0.523 54.563 54.000 0.067 0.000 0.934 247 D CB 0.087 40.908 40.800 0.036 0.000 1.129 247 D HN 0.552 nan 8.370 nan 0.000 0.533 248 F N 2.836 122.774 119.950 -0.021 0.000 2.214 248 F HA -0.306 4.221 4.527 0.000 0.000 0.302 248 F C 2.583 178.341 175.800 -0.070 0.000 1.063 248 F CA 1.877 59.849 58.000 -0.048 0.000 1.319 248 F CB -0.165 38.808 39.000 -0.046 0.000 1.046 248 F HN 0.526 nan 8.300 nan 0.000 0.505 249 S N -1.024 114.726 115.700 0.082 0.000 2.537 249 S HA -0.130 4.340 4.470 0.000 0.000 0.240 249 S C 1.748 176.305 174.600 -0.071 0.000 0.981 249 S CA 0.685 58.890 58.200 0.008 0.000 0.948 249 S CB -0.297 62.914 63.200 0.018 0.000 0.759 249 S HN 0.283 nan 8.310 nan 0.000 0.531 250 K N 0.586 120.918 120.400 -0.112 0.000 2.352 250 K HA 0.323 4.644 4.320 0.000 0.000 0.194 250 K C 1.768 178.234 176.600 -0.224 0.000 1.038 250 K CA 0.379 56.584 56.287 -0.138 0.000 1.023 250 K CB -0.198 32.240 32.500 -0.104 0.000 0.840 250 K HN 0.348 nan 8.250 nan 0.000 0.519 251 V N 0.857 120.561 119.914 -0.350 0.000 2.591 251 V HA -0.057 4.063 4.120 0.000 0.000 0.249 251 V C 1.018 176.872 176.094 -0.401 0.000 1.053 251 V CA 1.037 63.060 62.300 -0.461 0.000 1.068 251 V CB 0.210 31.557 31.823 -0.794 0.000 0.689 251 V HN -0.133 nan 8.190 nan 0.000 0.462 252 V N 0.604 120.315 119.914 -0.338 0.000 2.554 252 V HA 0.242 4.362 4.120 0.000 0.000 0.258 252 V C -1.775 174.209 176.094 -0.183 0.000 0.919 252 V CA -0.725 61.409 62.300 -0.277 0.000 0.910 252 V CB 1.082 32.700 31.823 -0.341 0.000 1.100 252 V HN 0.303 nan 8.190 nan 0.000 0.491 253 P HA -0.134 nan 4.420 nan 0.000 0.218 253 P C -1.263 175.992 177.300 -0.075 0.000 1.154 253 P CA 1.745 64.785 63.100 -0.100 0.000 0.872 253 P CB -0.595 31.049 31.700 -0.093 0.000 0.790 254 P HA -0.027 nan 4.420 nan 0.000 0.230 254 P C 0.086 177.371 177.300 -0.025 0.000 1.158 254 P CA 0.515 63.588 63.100 -0.046 0.000 0.769 254 P CB -0.158 31.514 31.700 -0.046 0.000 0.807 255 L N 1.245 122.437 121.223 -0.051 0.000 2.426 255 L HA 0.099 4.439 4.340 0.000 0.000 0.271 255 L C 0.914 177.795 176.870 0.019 0.000 1.169 255 L CA -0.212 54.615 54.840 -0.023 0.000 0.836 255 L CB -0.159 41.837 42.059 -0.104 0.000 1.112 255 L HN 0.023 nan 8.230 nan 0.000 0.465 256 D N 0.888 121.331 120.400 0.072 0.000 2.398 256 D HA 0.024 4.664 4.640 0.000 0.000 0.264 256 D C 0.818 177.157 176.300 0.065 0.000 1.263 256 D CA -0.239 53.806 54.000 0.076 0.000 1.037 256 D CB 0.280 41.149 40.800 0.114 0.000 1.101 256 D HN 0.596 nan 8.370 nan 0.000 0.551 257 E N -1.153 119.088 120.200 0.068 0.000 2.150 257 E HA -0.180 4.170 4.350 0.000 0.000 0.193 257 E C 0.934 177.582 176.600 0.080 0.000 0.985 257 E CA 1.078 57.514 56.400 0.060 0.000 0.814 257 E CB 0.118 29.849 29.700 0.051 0.000 0.752 257 E HN 0.370 nan 8.360 nan 0.000 0.466 258 D N -0.781 119.701 120.400 0.137 0.000 2.149 258 D HA -0.054 4.586 4.640 0.000 0.000 0.206 258 D C 1.883 178.181 176.300 -0.004 0.000 0.967 258 D CA 1.091 55.221 54.000 0.217 0.000 0.848 258 D CB -0.681 40.315 40.800 0.327 0.000 0.998 258 D HN 0.286 nan 8.370 nan 0.000 0.474 259 G N 1.291 110.034 108.800 -0.094 0.000 2.513 259 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 259 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 259 G C 1.729 176.481 174.900 -0.247 0.000 1.160 259 G CA 0.682 45.477 45.100 -0.510 0.000 0.767 259 G HN 0.222 nan 8.290 nan 0.000 0.571 260 R N 0.082 120.524 120.500 -0.096 0.000 2.090 260 R HA -0.010 4.330 4.340 0.000 0.000 0.228 260 R C 3.015 179.228 176.300 -0.146 0.000 1.110 260 R CA 1.288 57.363 56.100 -0.042 0.000 0.973 260 R CB -0.420 29.910 30.300 0.049 0.000 0.869 260 R HN 0.471 nan 8.270 nan 0.000 0.440 261 S N 1.035 116.677 115.700 -0.097 0.000 2.368 261 S HA -0.136 4.334 4.470 0.000 0.000 0.225 261 S C 1.949 176.436 174.600 -0.188 0.000 1.030 261 S CA 0.928 59.086 58.200 -0.071 0.000 0.999 261 S CB -0.124 63.158 63.200 0.136 0.000 0.844 261 S HN 0.203 nan 8.310 nan 0.000 0.459 262 L N 1.247 122.194 121.223 -0.461 0.000 1.988 262 L HA 0.131 4.471 4.340 0.000 0.000 0.207 262 L C 2.304 179.038 176.870 -0.227 0.000 1.071 262 L CA 1.866 56.344 54.840 -0.603 0.000 0.744 262 L CB -1.221 40.325 42.059 -0.856 0.000 0.893 262 L HN 0.458 nan 8.230 nan 0.000 0.433 263 L N -0.839 120.328 121.223 -0.094 0.000 2.043 263 L HA -0.231 4.109 4.340 0.000 0.000 0.212 263 L C 2.737 179.552 176.870 -0.092 0.000 1.075 263 L CA 2.175 57.036 54.840 0.036 0.000 0.752 263 L CB -1.034 41.032 42.059 0.011 0.000 0.891 263 L HN 0.502 nan 8.230 nan 0.000 0.432 264 S N -1.295 114.216 115.700 -0.314 0.000 2.383 264 S HA -0.245 4.225 4.470 0.000 0.000 0.229 264 S C 1.877 176.328 174.600 -0.248 0.000 1.030 264 S CA 1.696 59.519 58.200 -0.627 0.000 1.002 264 S CB -0.196 62.538 63.200 -0.775 0.000 0.829 264 S HN 0.733 nan 8.310 nan 0.000 0.467 265 Q N -0.508 119.218 119.800 -0.123 0.000 2.398 265 Q HA 0.234 4.574 4.340 0.000 0.000 0.204 265 Q C 2.020 178.037 176.000 0.029 0.000 0.932 265 Q CA 0.614 56.414 55.803 -0.004 0.000 0.916 265 Q CB -0.037 28.705 28.738 0.006 0.000 1.024 265 Q HN 0.571 nan 8.270 nan 0.000 0.504 266 M N -0.146 119.453 119.600 -0.002 0.000 2.419 266 M HA -0.014 4.466 4.480 0.000 0.000 0.264 266 M C 1.183 177.484 176.300 0.002 0.000 1.082 266 M CA 1.033 56.350 55.300 0.028 0.000 1.119 266 M CB 0.391 33.007 32.600 0.027 0.000 1.398 266 M HN 0.160 nan 8.290 nan 0.000 0.453 267 L N -1.308 119.878 121.223 -0.061 0.000 2.700 267 L HA 0.143 4.483 4.340 0.000 0.000 0.234 267 L C 0.349 177.223 176.870 0.007 0.000 1.156 267 L CA -0.390 54.320 54.840 -0.218 0.000 0.946 267 L CB -0.607 41.318 42.059 -0.223 0.000 1.216 267 L HN 0.180 nan 8.230 nan 0.000 0.493 268 H N -1.275 117.797 119.070 0.004 0.000 3.001 268 H HA -0.096 4.461 4.556 0.000 0.000 0.334 268 H C 0.741 176.089 175.328 0.033 0.000 1.034 268 H CA 0.694 56.751 56.048 0.015 0.000 1.420 268 H CB 0.620 30.383 29.762 0.001 0.000 1.405 268 H HN 0.017 nan 8.280 nan 0.000 0.593 269 Y N 1.187 121.420 120.300 -0.113 0.000 2.163 269 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 269 Y C 1.344 176.723 175.900 -0.868 0.000 1.136 269 Y CA 1.579 59.504 58.100 -0.293 0.000 1.147 269 Y CB 0.056 38.421 38.460 -0.159 0.000 0.987 269 Y HN 0.653 nan 8.280 nan 0.000 0.509 270 D N 0.692 120.863 120.400 -0.382 0.000 2.359 270 D HA 0.043 4.683 4.640 0.000 0.000 0.250 270 D C -1.925 174.231 176.300 -0.240 0.000 1.264 270 D CA -1.867 51.780 54.000 -0.589 0.000 0.911 270 D CB 1.058 41.782 40.800 -0.127 0.000 1.056 270 D HN 0.043 nan 8.370 nan 0.000 0.499 271 P HA -0.207 nan 4.420 nan 0.000 0.217 271 P C 1.110 178.396 177.300 -0.024 0.000 1.158 271 P CA 1.341 64.407 63.100 -0.056 0.000 0.887 271 P CB 0.146 31.866 31.700 0.033 0.000 0.792 272 N N -1.284 117.410 118.700 -0.009 0.000 2.272 272 N HA -0.163 4.577 4.740 0.000 0.000 0.185 272 N C 1.068 176.550 175.510 -0.047 0.000 1.014 272 N CA 1.026 54.073 53.050 -0.005 0.000 0.870 272 N CB -0.022 38.481 38.487 0.027 0.000 0.975 272 N HN -0.015 nan 8.380 nan 0.000 0.433 273 K N 0.130 120.468 120.400 -0.103 0.000 2.358 273 K HA 0.103 4.423 4.320 0.000 0.000 0.197 273 K C 0.102 176.509 176.600 -0.321 0.000 1.025 273 K CA -0.123 56.022 56.287 -0.237 0.000 1.104 273 K CB 0.294 32.559 32.500 -0.393 0.000 0.855 273 K HN 0.170 nan 8.250 nan 0.000 0.531 274 R N 1.717 122.127 120.500 -0.150 0.000 2.570 274 R HA 0.122 4.462 4.340 0.000 0.000 0.277 274 R C 0.292 176.573 176.300 -0.031 0.000 1.039 274 R CA -0.078 55.995 56.100 -0.044 0.000 1.065 274 R CB 0.262 30.607 30.300 0.075 0.000 0.964 274 R HN 0.115 nan 8.270 nan 0.000 0.428 275 I N 2.731 123.297 120.570 -0.008 0.000 2.892 275 I HA -0.071 4.099 4.170 0.000 0.000 0.287 275 I C 0.176 176.331 176.117 0.063 0.000 1.205 275 I CA 0.557 61.871 61.300 0.025 0.000 1.409 275 I CB 0.724 38.755 38.000 0.052 0.000 1.367 275 I HN 0.776 nan 8.210 nan 0.000 0.597 276 S N 5.491 121.236 115.700 0.075 0.000 2.690 276 S HA 0.600 5.070 4.470 0.000 0.000 0.291 276 S C 0.794 175.468 174.600 0.122 0.000 1.138 276 S CA -0.238 58.026 58.200 0.107 0.000 1.013 276 S CB 1.708 64.968 63.200 0.099 0.000 1.053 276 S HN 0.834 nan 8.310 nan 0.000 0.539 277 A N 1.950 124.857 122.820 0.145 0.000 1.851 277 A HA -0.128 4.192 4.320 0.000 0.000 0.216 277 A C 2.105 179.736 177.584 0.078 0.000 1.195 277 A CA 2.054 54.150 52.037 0.098 0.000 0.622 277 A CB -1.268 17.765 19.000 0.056 0.000 0.831 277 A HN 1.009 nan 8.150 nan 0.000 0.444 278 K N -0.375 120.074 120.400 0.081 0.000 2.032 278 K HA -0.262 4.058 4.320 0.000 0.000 0.218 278 K C 2.110 178.762 176.600 0.088 0.000 1.054 278 K CA 2.062 58.389 56.287 0.067 0.000 0.941 278 K CB -0.473 32.071 32.500 0.074 0.000 0.720 278 K HN 0.384 nan 8.250 nan 0.000 0.449 279 A N 0.659 123.539 122.820 0.100 0.000 1.933 279 A HA -0.066 4.254 4.320 0.000 0.000 0.218 279 A C 2.301 179.989 177.584 0.173 0.000 1.175 279 A CA 1.894 54.001 52.037 0.117 0.000 0.628 279 A CB -0.778 18.279 19.000 0.097 0.000 0.814 279 A HN 0.571 nan 8.150 nan 0.000 0.444 280 A N -0.493 122.439 122.820 0.186 0.000 2.125 280 A HA 0.051 4.372 4.320 0.000 0.000 0.219 280 A C 1.974 179.805 177.584 0.412 0.000 1.156 280 A CA 1.165 53.369 52.037 0.278 0.000 0.671 280 A CB -0.563 18.571 19.000 0.223 0.000 0.794 280 A HN 0.487 nan 8.150 nan 0.000 0.459 281 L N -1.252 120.133 121.223 0.269 0.000 2.275 281 L HA -0.144 4.196 4.340 0.000 0.000 0.215 281 L C 2.778 179.920 176.870 0.454 0.000 1.119 281 L CA 0.850 55.871 54.840 0.302 0.000 0.790 281 L CB -0.250 41.860 42.059 0.085 0.000 0.919 281 L HN 0.439 nan 8.230 nan 0.000 0.443 282 A N -2.347 120.678 122.820 0.341 0.000 2.132 282 A HA -0.068 4.252 4.320 0.000 0.000 0.213 282 A C 1.034 178.779 177.584 0.268 0.000 1.154 282 A CA -0.046 52.148 52.037 0.261 0.000 0.753 282 A CB -0.448 18.647 19.000 0.158 0.000 0.826 282 A HN 0.278 nan 8.150 nan 0.000 0.469 283 H N 0.808 120.039 119.070 0.268 0.000 3.125 283 H HA 0.012 4.568 4.556 0.000 0.000 0.310 283 H C -1.595 173.796 175.328 0.106 0.000 0.980 283 H CA -0.799 55.348 56.048 0.164 0.000 1.422 283 H CB 0.945 30.777 29.762 0.117 0.000 1.432 283 H HN 0.062 nan 8.280 nan 0.000 0.577 284 P HA -0.211 nan 4.420 nan 0.000 0.218 284 P C 1.448 178.793 177.300 0.075 0.000 1.146 284 P CA 0.946 64.053 63.100 0.012 0.000 0.820 284 P CB -0.219 31.443 31.700 -0.064 0.000 0.778 285 F N -0.676 119.279 119.950 0.008 0.000 2.271 285 F HA -0.198 4.330 4.527 0.000 0.000 0.302 285 F C 1.383 176.919 175.800 -0.440 0.000 1.063 285 F CA 1.432 59.274 58.000 -0.263 0.000 1.362 285 F CB -0.597 38.087 39.000 -0.526 0.000 1.060 285 F HN -0.155 nan 8.300 nan 0.000 0.521 286 F N 0.417 120.331 119.950 -0.061 0.000 2.749 286 F HA 0.065 4.592 4.527 0.000 0.000 0.300 286 F C 2.334 177.942 175.800 -0.321 0.000 1.103 286 F CA 0.445 58.233 58.000 -0.352 0.000 1.342 286 F CB -1.251 37.498 39.000 -0.420 0.000 1.098 286 F HN 0.121 nan 8.300 nan 0.000 0.586 287 Q N 1.255 121.025 119.800 -0.050 0.000 2.315 287 Q HA -0.304 4.036 4.340 0.000 0.000 0.213 287 Q C 0.515 176.461 176.000 -0.091 0.000 0.994 287 Q CA 2.462 58.234 55.803 -0.052 0.000 0.906 287 Q CB -1.001 27.716 28.738 -0.034 0.000 0.918 287 Q HN 0.564 nan 8.270 nan 0.000 0.427 288 D N -0.717 119.601 120.400 -0.137 0.000 2.433 288 D HA 0.129 4.769 4.640 0.000 0.000 0.211 288 D C 0.205 176.408 176.300 -0.162 0.000 1.114 288 D CA -0.405 53.517 54.000 -0.130 0.000 0.837 288 D CB 0.336 41.064 40.800 -0.120 0.000 0.984 288 D HN 0.104 nan 8.370 nan 0.000 0.505 289 V N 1.474 121.248 119.914 -0.233 0.000 2.790 289 V HA 0.183 4.303 4.120 0.000 0.000 0.304 289 V C 0.460 176.443 176.094 -0.184 0.000 1.142 289 V CA 1.395 63.527 62.300 -0.280 0.000 1.282 289 V CB 0.434 31.885 31.823 -0.620 0.000 0.877 289 V HN 0.660 nan 8.190 nan 0.000 0.504 290 T N 3.400 117.880 114.554 -0.124 0.000 2.669 290 T HA 0.488 4.839 4.350 0.000 0.000 0.283 290 T C -0.576 174.103 174.700 -0.035 0.000 1.019 290 T CA -0.871 61.190 62.100 -0.066 0.000 1.039 290 T CB 1.661 70.493 68.868 -0.061 0.000 1.374 290 T HN 0.623 nan 8.240 nan 0.000 0.523 291 K N 1.901 122.289 120.400 -0.020 0.000 2.624 291 K HA 0.426 4.747 4.320 0.000 0.000 0.200 291 K C -2.460 174.127 176.600 -0.022 0.000 1.036 291 K CA -1.607 54.676 56.287 -0.006 0.000 1.029 291 K CB 0.417 32.929 32.500 0.019 0.000 1.317 291 K HN 0.417 nan 8.250 nan 0.000 0.555 292 P HA 0.184 nan 4.420 nan 0.000 0.323 292 P C -0.529 176.745 177.300 -0.043 0.000 1.319 292 P CA -0.688 62.381 63.100 -0.051 0.000 0.741 292 P CB 0.586 32.240 31.700 -0.077 0.000 1.545 293 V N 0.000 119.893 119.914 -0.036 0.000 2.409 293 V HA 0.000 4.120 4.120 0.000 0.000 0.244 293 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 293 V CB 0.000 31.827 31.823 0.007 0.000 1.184 293 V HN 0.000 nan 8.190 nan 0.000 0.556