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 2g9x_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 TKPVPHLRL 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 0.000 174.613 174.600 0.021 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.219 63.200 0.031 0.000 0.593 1 M N 2.893 122.481 119.600 -0.020 0.000 2.740 1 M HA 0.309 4.797 4.480 0.013 0.000 0.230 1 M C 1.644 177.945 176.300 0.000 0.000 1.100 1 M CA 0.363 55.653 55.300 -0.016 0.000 1.047 1 M CB -1.565 30.878 32.600 -0.262 0.000 1.652 1 M HN 0.595 nan 8.290 nan 0.000 0.528 2 E N 1.288 121.468 120.200 -0.033 0.000 2.118 2 E HA -0.208 4.149 4.350 0.013 0.000 0.195 2 E C 0.801 177.338 176.600 -0.106 0.000 0.992 2 E CA 1.090 57.454 56.400 -0.060 0.000 0.804 2 E CB 0.226 29.890 29.700 -0.061 0.000 0.741 2 E HN 0.487 nan 8.360 nan 0.000 0.458 3 N N -0.424 118.152 118.700 -0.206 0.000 2.336 3 N HA 0.030 4.778 4.740 0.013 0.000 0.189 3 N C -0.764 174.458 175.510 -0.479 0.000 1.113 3 N CA 0.280 53.111 53.050 -0.366 0.000 0.858 3 N CB 0.206 38.396 38.487 -0.495 0.000 0.970 3 N HN 0.009 nan 8.380 nan 0.000 0.471 4 F N 0.792 120.684 119.950 -0.096 0.000 2.436 4 F HA 0.356 4.892 4.527 0.014 0.000 0.340 4 F C 0.531 176.276 175.800 -0.092 0.000 1.113 4 F CA -0.975 56.966 58.000 -0.097 0.000 1.022 4 F CB 1.502 40.426 39.000 -0.126 0.000 1.128 4 F HN -0.263 nan 8.300 nan 0.000 0.466 5 Q N 3.593 123.457 119.800 0.108 0.000 2.333 5 Q HA 0.341 4.689 4.340 0.013 0.000 0.265 5 Q C -0.832 175.192 176.000 0.041 0.000 0.989 5 Q CA -0.625 55.202 55.803 0.041 0.000 0.842 5 Q CB 1.209 29.951 28.738 0.007 0.000 1.262 5 Q HN 0.492 nan 8.270 nan 0.000 0.451 6 K N 1.979 122.388 120.400 0.016 0.000 2.295 6 K HA 0.200 4.527 4.320 0.013 0.000 0.270 6 K C -0.012 176.611 176.600 0.038 0.000 1.011 6 K CA -0.140 56.160 56.287 0.022 0.000 0.953 6 K CB 0.971 33.459 32.500 -0.020 0.000 0.956 6 K HN 0.513 nan 8.250 nan 0.000 0.477 7 V N 1.197 121.148 119.914 0.060 0.000 2.948 7 V HA 0.031 4.159 4.120 0.013 0.000 0.234 7 V C -0.138 176.004 176.094 0.079 0.000 1.205 7 V CA 0.590 62.915 62.300 0.042 0.000 1.234 7 V CB 0.101 31.918 31.823 -0.009 0.000 1.020 7 V HN 0.965 nan 8.190 nan 0.000 0.491 8 E N -0.483 119.794 120.200 0.128 0.000 2.409 8 E HA 0.352 4.709 4.350 0.013 0.000 0.280 8 E C -1.111 175.566 176.600 0.130 0.000 1.079 8 E CA -0.917 55.559 56.400 0.127 0.000 0.840 8 E CB 1.737 31.476 29.700 0.066 0.000 1.309 8 E HN 0.063 nan 8.360 nan 0.000 0.447 9 K N 1.669 122.062 120.400 -0.012 0.000 2.276 9 K HA 0.245 4.573 4.320 0.013 0.000 0.283 9 K C -0.005 176.471 176.600 -0.206 0.000 1.044 9 K CA -0.190 55.871 56.287 -0.377 0.000 0.944 9 K CB 0.647 32.898 32.500 -0.415 0.000 1.012 9 K HN 0.652 nan 8.250 nan 0.000 0.472 10 I N 2.114 122.549 120.570 -0.226 0.000 2.385 10 I HA 0.108 4.286 4.170 0.013 0.000 0.244 10 I C 1.189 177.229 176.117 -0.127 0.000 1.089 10 I CA 0.851 62.088 61.300 -0.105 0.000 1.410 10 I CB 0.295 38.267 38.000 -0.045 0.000 1.117 10 I HN 0.891 nan 8.210 nan 0.000 0.429 11 G N -0.086 108.607 108.800 -0.177 0.000 2.341 11 G HA2 0.349 4.317 3.960 0.013 0.000 0.299 11 G HA3 0.349 4.317 3.960 0.013 0.000 0.299 11 G C -1.722 173.085 174.900 -0.154 0.000 1.274 11 G CA -0.646 44.367 45.100 -0.144 0.000 0.853 11 G HN 0.062 nan 8.290 nan 0.000 0.493 12 E N -0.603 119.527 120.200 -0.117 0.000 2.246 12 E HA 0.551 4.908 4.350 0.013 0.000 0.266 12 E C 0.365 176.906 176.600 -0.099 0.000 0.880 12 E CA -0.564 55.772 56.400 -0.105 0.000 0.762 12 E CB 2.277 31.931 29.700 -0.076 0.000 1.180 12 E HN 0.702 nan 8.360 nan 0.000 0.416 13 G N 0.940 109.669 108.800 -0.119 0.000 3.182 13 G HA2 0.041 4.008 3.960 0.013 0.000 0.167 13 G HA3 0.041 4.008 3.960 0.013 0.000 0.167 13 G C 0.830 175.690 174.900 -0.067 0.000 1.537 13 G CA 0.019 45.053 45.100 -0.110 0.000 1.046 13 G HN 0.432 nan 8.290 nan 0.000 0.580 14 T N -0.199 114.329 114.554 -0.044 0.000 2.777 14 T HA 0.055 4.413 4.350 0.013 0.000 0.266 14 T C 0.287 175.083 174.700 0.159 0.000 1.040 14 T CA 1.996 64.134 62.100 0.063 0.000 1.141 14 T CB -0.426 68.524 68.868 0.137 0.000 0.868 14 T HN 0.544 nan 8.240 nan 0.000 0.444 15 Y N -1.403 118.893 120.300 -0.007 0.000 2.597 15 Y HA 0.621 5.182 4.550 0.018 0.000 0.340 15 Y C 0.302 176.205 175.900 0.006 0.000 1.097 15 Y CA -1.515 56.584 58.100 -0.000 0.000 1.037 15 Y CB 0.759 39.222 38.460 0.005 0.000 1.305 15 Y HN 0.333 nan 8.280 nan 0.000 0.463 16 G N 0.294 109.130 108.800 0.059 0.000 2.692 16 G HA2 0.059 4.027 3.960 0.013 0.000 0.248 16 G HA3 0.059 4.027 3.960 0.013 0.000 0.248 16 G C -1.550 173.312 174.900 -0.063 0.000 1.340 16 G CA -0.227 44.863 45.100 -0.017 0.000 0.896 16 G HN 1.406 nan 8.290 nan 0.000 0.570 17 V N -0.886 119.011 119.914 -0.028 0.000 2.760 17 V HA 0.624 4.751 4.120 0.013 0.000 0.309 17 V C 0.419 176.509 176.094 -0.007 0.000 1.077 17 V CA -0.814 61.463 62.300 -0.038 0.000 0.910 17 V CB 1.727 33.565 31.823 0.025 0.000 1.008 17 V HN 0.990 nan 8.190 nan 0.000 0.424 18 V N 4.016 123.860 119.914 -0.116 0.000 2.539 18 V HA 0.540 4.668 4.120 0.013 0.000 0.292 18 V C -0.983 175.014 176.094 -0.161 0.000 1.045 18 V CA -0.454 61.816 62.300 -0.049 0.000 0.945 18 V CB 1.376 33.148 31.823 -0.085 0.000 0.993 18 V HN 0.769 nan 8.190 nan 0.000 0.464 19 Y N 2.056 122.387 120.300 0.050 0.000 2.477 19 Y HA 0.434 4.991 4.550 0.012 0.000 0.347 19 Y C 0.177 176.117 175.900 0.066 0.000 0.981 19 Y CA -0.954 57.178 58.100 0.054 0.000 1.033 19 Y CB 1.905 40.395 38.460 0.050 0.000 1.245 19 Y HN 0.490 nan 8.280 nan 0.000 0.455 20 K N 2.542 123.062 120.400 0.199 0.000 2.316 20 K HA 0.753 5.080 4.320 0.013 0.000 0.289 20 K C -0.995 175.619 176.600 0.024 0.000 1.070 20 K CA -0.038 56.291 56.287 0.070 0.000 0.928 20 K CB 0.209 32.700 32.500 -0.016 0.000 1.039 20 K HN 0.790 nan 8.250 nan 0.000 0.480 21 A N 4.293 127.103 122.820 -0.017 0.000 2.485 21 A HA 0.736 5.064 4.320 0.013 0.000 0.292 21 A C -1.311 176.281 177.584 0.014 0.000 1.147 21 A CA -1.121 50.924 52.037 0.013 0.000 0.750 21 A CB 1.199 20.217 19.000 0.030 0.000 1.331 21 A HN 0.923 nan 8.150 nan 0.000 0.419 22 R N 0.863 121.417 120.500 0.090 0.000 2.621 22 R HA 0.496 4.843 4.340 0.013 0.000 0.284 22 R C -0.943 175.437 176.300 0.133 0.000 0.998 22 R CA -0.802 55.352 56.100 0.091 0.000 0.895 22 R CB 1.157 31.450 30.300 -0.013 0.000 1.195 22 R HN 0.544 nan 8.270 nan 0.000 0.450 23 N N 2.214 120.964 118.700 0.083 0.000 2.468 23 N HA -0.008 4.740 4.740 0.013 0.000 0.265 23 N C -0.132 175.287 175.510 -0.152 0.000 1.199 23 N CA 0.230 53.160 53.050 -0.201 0.000 0.928 23 N CB 1.022 39.399 38.487 -0.184 0.000 1.059 23 N HN 0.692 nan 8.380 nan 0.000 0.467 24 K N 3.174 123.455 120.400 -0.198 0.000 2.366 24 K HA 0.061 4.389 4.320 0.013 0.000 0.198 24 K C 1.296 177.828 176.600 -0.114 0.000 1.044 24 K CA 0.596 56.808 56.287 -0.125 0.000 0.973 24 K CB 0.405 32.834 32.500 -0.118 0.000 0.767 24 K HN 0.532 nan 8.250 nan 0.000 0.475 25 L N -0.182 120.954 121.223 -0.145 0.000 2.269 25 L HA -0.043 4.305 4.340 0.013 0.000 0.200 25 L C 2.457 179.277 176.870 -0.083 0.000 1.069 25 L CA 1.115 55.888 54.840 -0.111 0.000 0.804 25 L CB -0.200 41.782 42.059 -0.129 0.000 0.987 25 L HN 0.192 nan 8.230 nan 0.000 0.468 26 T N -4.174 110.327 114.554 -0.088 0.000 3.037 26 T HA 0.192 4.550 4.350 0.013 0.000 0.252 26 T C 1.521 176.199 174.700 -0.036 0.000 1.073 26 T CA 0.635 62.703 62.100 -0.053 0.000 1.091 26 T CB 0.649 69.491 68.868 -0.044 0.000 0.935 26 T HN 0.421 nan 8.240 nan 0.000 0.488 27 G N 1.377 110.152 108.800 -0.042 0.000 2.179 27 G HA2 -0.287 3.680 3.960 0.013 0.000 0.260 27 G HA3 -0.287 3.680 3.960 0.013 0.000 0.260 27 G C -0.128 174.767 174.900 -0.008 0.000 0.977 27 G CA 0.286 45.370 45.100 -0.025 0.000 0.641 27 G HN 0.868 nan 8.290 nan 0.000 0.533 28 E N 0.546 120.749 120.200 0.006 0.000 2.415 28 E HA 0.349 4.707 4.350 0.013 0.000 0.263 28 E C 0.460 177.081 176.600 0.035 0.000 0.995 28 E CA -0.289 56.132 56.400 0.035 0.000 0.915 28 E CB 0.557 30.294 29.700 0.062 0.000 0.951 28 E HN 0.196 nan 8.360 nan 0.000 0.449 29 V N 6.049 125.963 119.914 0.001 0.000 2.461 29 V HA 0.244 4.371 4.120 0.013 0.000 0.275 29 V C 0.366 176.452 176.094 -0.014 0.000 1.047 29 V CA -0.344 61.895 62.300 -0.103 0.000 0.955 29 V CB 0.677 32.329 31.823 -0.285 0.000 0.988 29 V HN 0.543 nan 8.190 nan 0.000 0.471 30 V N 2.035 121.947 119.914 -0.005 0.000 3.126 30 V HA 1.050 5.178 4.120 0.013 0.000 0.314 30 V C -0.121 176.067 176.094 0.157 0.000 1.138 30 V CA -0.982 61.389 62.300 0.118 0.000 1.034 30 V CB 2.037 33.910 31.823 0.082 0.000 1.075 30 V HN 1.027 nan 8.190 nan 0.000 0.442 31 A N 2.339 125.309 122.820 0.249 0.000 2.318 31 A HA 0.882 5.209 4.320 0.013 0.000 0.324 31 A C -0.788 176.926 177.584 0.217 0.000 1.170 31 A CA -0.692 51.500 52.037 0.258 0.000 0.810 31 A CB 0.879 20.028 19.000 0.248 0.000 1.198 31 A HN 0.978 nan 8.150 nan 0.000 0.484 32 L N 2.378 123.712 121.223 0.185 0.000 2.316 32 L HA 0.432 4.780 4.340 0.013 0.000 0.280 32 L C 0.155 177.176 176.870 0.252 0.000 1.006 32 L CA -0.432 54.513 54.840 0.174 0.000 0.836 32 L CB 1.605 43.716 42.059 0.087 0.000 1.221 32 L HN 0.735 nan 8.230 nan 0.000 0.418 33 K N 4.389 124.941 120.400 0.254 0.000 2.285 33 K HA 0.219 4.547 4.320 0.013 0.000 0.286 33 K C -0.460 176.187 176.600 0.079 0.000 1.072 33 K CA -0.469 55.915 56.287 0.160 0.000 0.913 33 K CB 0.702 33.321 32.500 0.199 0.000 1.067 33 K HN 0.308 nan 8.250 nan 0.000 0.479 34 K N 6.324 126.736 120.400 0.021 0.000 2.274 34 K HA 0.300 4.627 4.320 0.013 0.000 0.262 34 K C -1.193 175.332 176.600 -0.126 0.000 0.961 34 K CA -0.564 55.601 56.287 -0.203 0.000 0.833 34 K CB 0.750 33.124 32.500 -0.210 0.000 1.102 34 K HN 0.583 nan 8.250 nan 0.000 0.436 35 I N 4.208 124.688 120.570 -0.150 0.000 2.411 35 I HA 0.374 4.551 4.170 0.013 0.000 0.284 35 I C 0.187 176.272 176.117 -0.054 0.000 1.012 35 I CA -0.841 60.452 61.300 -0.011 0.000 1.119 35 I CB 1.655 39.724 38.000 0.114 0.000 1.261 35 I HN 0.367 nan 8.210 nan 0.000 0.448 36 R N 5.764 126.247 120.500 -0.027 0.000 2.449 36 R HA 0.379 4.727 4.340 0.013 0.000 0.296 36 R C -0.690 175.613 176.300 0.005 0.000 1.047 36 R CA 0.061 56.150 56.100 -0.019 0.000 1.018 36 R CB 0.498 30.797 30.300 -0.002 0.000 0.962 36 R HN 0.586 nan 8.270 nan 0.000 0.428 37 L N 4.323 125.550 121.223 0.008 0.000 2.599 37 L HA 0.201 4.549 4.340 0.013 0.000 0.241 37 L C 0.045 176.924 176.870 0.015 0.000 1.207 37 L CA -0.378 54.474 54.840 0.019 0.000 0.987 37 L CB 1.032 43.114 42.059 0.038 0.000 1.318 37 L HN 0.692 nan 8.230 nan 0.000 0.458 38 D N -1.645 118.762 120.400 0.012 0.000 2.389 38 D HA -0.146 4.502 4.640 0.013 0.000 0.221 38 D C 1.142 177.448 176.300 0.010 0.000 0.974 38 D CA 0.935 54.941 54.000 0.011 0.000 0.923 38 D CB 0.084 40.890 40.800 0.011 0.000 0.892 38 D HN 0.483 nan 8.370 nan 0.000 0.518 39 T N -0.343 114.218 114.554 0.011 0.000 13.229 39 T HA -0.348 4.010 4.350 0.013 0.000 0.418 39 T C 1.218 175.923 174.700 0.008 0.000 1.449 39 T CA 1.701 63.807 62.100 0.010 0.000 2.373 39 T CB -1.614 67.258 68.868 0.008 0.000 2.798 39 T HN 0.466 nan 8.240 nan 0.000 0.615 40 E N 1.683 121.888 120.200 0.007 0.000 2.394 40 E HA -0.101 4.257 4.350 0.013 0.000 0.202 40 E C 1.669 178.272 176.600 0.006 0.000 1.029 40 E CA 1.537 57.941 56.400 0.006 0.000 0.855 40 E CB -0.338 29.365 29.700 0.006 0.000 0.770 40 E HN 0.777 nan 8.360 nan 0.000 0.527 41 T N 0.779 115.337 114.554 0.007 0.000 3.374 41 T HA -0.069 4.288 4.350 0.013 0.000 0.212 41 T C 1.050 175.753 174.700 0.004 0.000 0.981 41 T CA 0.512 62.616 62.100 0.006 0.000 2.269 41 T CB 0.025 68.897 68.868 0.006 0.000 1.403 41 T HN 0.034 nan 8.240 nan 0.000 0.350 42 E N 0.758 120.959 120.200 0.002 0.000 3.521 42 E HA 0.368 4.726 4.350 0.013 0.000 0.183 42 E C 0.650 177.250 176.600 0.000 0.000 0.981 42 E CA 0.200 56.600 56.400 0.001 0.000 1.349 42 E CB 0.597 30.296 29.700 -0.003 0.000 1.102 42 E HN 0.759 nan 8.360 nan 0.000 0.449 43 G N 0.709 109.512 108.800 0.006 0.000 2.552 43 G HA2 -0.327 3.641 3.960 0.013 0.000 0.265 43 G HA3 -0.327 3.641 3.960 0.013 0.000 0.265 43 G C 0.076 174.980 174.900 0.007 0.000 1.234 43 G CA -0.188 44.919 45.100 0.012 0.000 0.944 43 G HN 0.122 nan 8.290 nan 0.000 0.568 44 V N 3.378 123.298 119.914 0.010 0.000 2.521 44 V HA 0.398 4.526 4.120 0.013 0.000 0.286 44 V C -1.286 174.776 176.094 -0.054 0.000 1.034 44 V CA -0.306 61.986 62.300 -0.013 0.000 1.045 44 V CB 0.941 32.760 31.823 -0.005 0.000 0.974 44 V HN 0.661 nan 8.190 nan 0.000 0.480 45 P HA 0.195 nan 4.420 nan 0.000 0.275 45 P C 0.851 178.046 177.300 -0.176 0.000 1.227 45 P CA -0.327 62.689 63.100 -0.139 0.000 0.781 45 P CB 0.760 32.341 31.700 -0.199 0.000 0.906 46 S N 0.749 116.372 115.700 -0.128 0.000 2.400 46 S HA -0.216 4.261 4.470 0.013 0.000 0.232 46 S C 1.700 176.209 174.600 -0.152 0.000 1.025 46 S CA 1.878 60.015 58.200 -0.105 0.000 0.993 46 S CB -1.847 61.319 63.200 -0.057 0.000 0.808 46 S HN 0.658 nan 8.310 nan 0.000 0.478 47 T N 0.904 115.306 114.554 -0.253 0.000 2.720 47 T HA 0.023 4.381 4.350 0.013 0.000 0.268 47 T C 1.974 176.383 174.700 -0.485 0.000 1.037 47 T CA 1.191 63.079 62.100 -0.352 0.000 1.144 47 T CB -0.858 67.719 68.868 -0.486 0.000 0.864 47 T HN 0.559 nan 8.240 nan 0.000 0.444 48 A N 1.355 123.777 122.820 -0.663 0.000 1.872 48 A HA 0.210 4.538 4.320 0.013 0.000 0.214 48 A C 2.385 179.908 177.584 -0.101 0.000 1.187 48 A CA 1.091 52.925 52.037 -0.339 0.000 0.614 48 A CB -0.808 18.037 19.000 -0.257 0.000 0.826 48 A HN 0.531 nan 8.150 nan 0.000 0.442 49 I N -0.712 119.789 120.570 -0.115 0.000 2.286 49 I HA -0.276 3.902 4.170 0.013 0.000 0.248 49 I C 2.787 178.888 176.117 -0.026 0.000 1.115 49 I CA 1.315 62.578 61.300 -0.061 0.000 1.392 49 I CB -0.193 37.773 38.000 -0.056 0.000 1.065 49 I HN 0.282 nan 8.210 nan 0.000 0.418 50 R N 0.167 120.655 120.500 -0.020 0.000 2.057 50 R HA -0.173 4.175 4.340 0.013 0.000 0.229 50 R C 2.267 178.608 176.300 0.070 0.000 1.136 50 R CA 1.494 57.609 56.100 0.024 0.000 0.952 50 R CB -0.336 29.980 30.300 0.028 0.000 0.848 50 R HN 0.345 nan 8.270 nan 0.000 0.430 51 E N 0.974 121.243 120.200 0.115 0.000 2.085 51 E HA -0.205 4.153 4.350 0.013 0.000 0.194 51 E C 1.799 178.466 176.600 0.112 0.000 0.994 51 E CA 1.327 57.844 56.400 0.195 0.000 0.801 51 E CB -0.016 29.895 29.700 0.352 0.000 0.743 51 E HN 0.278 nan 8.360 nan 0.000 0.453 52 I N 0.819 121.429 120.570 0.066 0.000 2.233 52 I HA -0.233 3.945 4.170 0.013 0.000 0.243 52 I C 2.665 178.771 176.117 -0.018 0.000 1.093 52 I CA 1.225 62.527 61.300 0.002 0.000 1.380 52 I CB -0.315 37.668 38.000 -0.028 0.000 1.067 52 I HN 0.167 nan 8.210 nan 0.000 0.413 53 S N 1.389 117.084 115.700 -0.009 0.000 2.383 53 S HA -0.084 4.394 4.470 0.013 0.000 0.227 53 S C 1.996 176.591 174.600 -0.008 0.000 1.026 53 S CA 0.891 59.084 58.200 -0.011 0.000 0.981 53 S CB -0.896 62.301 63.200 -0.006 0.000 0.818 53 S HN 0.364 nan 8.310 nan 0.000 0.472 54 L N 0.084 121.311 121.223 0.006 0.000 2.027 54 L HA 0.014 4.362 4.340 0.013 0.000 0.206 54 L C 2.507 179.336 176.870 -0.069 0.000 1.074 54 L CA 0.750 55.591 54.840 0.001 0.000 0.745 54 L CB -0.658 41.439 42.059 0.064 0.000 0.898 54 L HN 0.269 nan 8.230 nan 0.000 0.433 55 L N 0.078 121.236 121.223 -0.109 0.000 2.265 55 L HA -0.148 4.200 4.340 0.013 0.000 0.215 55 L C 2.362 179.167 176.870 -0.108 0.000 1.117 55 L CA 1.593 56.328 54.840 -0.175 0.000 0.782 55 L CB -0.714 41.266 42.059 -0.130 0.000 0.914 55 L HN 0.151 nan 8.230 nan 0.000 0.441 56 K N -0.834 119.523 120.400 -0.072 0.000 2.365 56 K HA -0.099 4.228 4.320 0.013 0.000 0.199 56 K C 1.602 178.181 176.600 -0.034 0.000 1.045 56 K CA 0.859 57.113 56.287 -0.054 0.000 0.962 56 K CB 0.143 32.617 32.500 -0.044 0.000 0.759 56 K HN 0.469 nan 8.250 nan 0.000 0.469 57 E N 0.232 120.415 120.200 -0.029 0.000 2.251 57 E HA 0.062 4.420 4.350 0.013 0.000 0.194 57 E C 0.037 176.636 176.600 -0.002 0.000 0.964 57 E CA 0.042 56.441 56.400 -0.002 0.000 0.868 57 E CB 0.353 30.061 29.700 0.014 0.000 0.828 57 E HN 0.125 nan 8.360 nan 0.000 0.481 58 L N 2.890 124.094 121.223 -0.032 0.000 2.404 58 L HA 0.172 4.520 4.340 0.013 0.000 0.277 58 L C 0.025 176.865 176.870 -0.049 0.000 1.184 58 L CA -0.090 54.755 54.840 0.009 0.000 1.013 58 L CB -0.303 41.713 42.059 -0.072 0.000 1.318 58 L HN 0.042 nan 8.230 nan 0.000 0.435 59 N N 2.700 121.383 118.700 -0.028 0.000 2.558 59 N HA 0.249 4.997 4.740 0.013 0.000 0.242 59 N C -1.279 174.023 175.510 -0.347 0.000 0.979 59 N CA -0.459 52.514 53.050 -0.127 0.000 0.931 59 N CB 0.769 39.227 38.487 -0.048 0.000 1.122 59 N HN 0.543 nan 8.380 nan 0.000 0.508 60 H N 2.525 121.292 119.070 -0.505 0.000 3.085 60 H HA 0.276 4.840 4.556 0.013 0.000 0.356 60 H C -2.053 173.070 175.328 -0.342 0.000 1.178 60 H CA -1.109 54.549 56.048 -0.651 0.000 1.214 60 H CB 1.990 31.073 29.762 -1.133 0.000 1.881 60 H HN 0.273 nan 8.280 nan 0.000 0.538 61 P HA -0.052 nan 4.420 nan 0.000 0.231 61 P C -0.397 176.826 177.300 -0.129 0.000 1.158 61 P CA 1.005 63.924 63.100 -0.302 0.000 0.763 61 P CB 0.227 31.726 31.700 -0.335 0.000 0.805 62 N N -0.926 117.815 118.700 0.068 0.000 2.197 62 N HA 0.248 4.996 4.740 0.013 0.000 0.228 62 N C -0.073 175.477 175.510 0.067 0.000 1.212 62 N CA -0.177 52.929 53.050 0.094 0.000 0.883 62 N CB 0.487 39.049 38.487 0.124 0.000 1.107 62 N HN 0.111 nan 8.380 nan 0.000 0.519 63 I N 0.781 121.383 120.570 0.053 0.000 2.406 63 I HA 0.222 4.399 4.170 0.013 0.000 0.290 63 I C -0.031 176.088 176.117 0.003 0.000 0.999 63 I CA -1.078 60.244 61.300 0.036 0.000 1.124 63 I CB 2.114 40.101 38.000 -0.022 0.000 1.289 63 I HN -0.183 nan 8.210 nan 0.000 0.441 64 V N 6.782 126.717 119.914 0.034 0.000 2.720 64 V HA -0.086 4.042 4.120 0.013 0.000 0.307 64 V C 0.436 176.580 176.094 0.083 0.000 1.071 64 V CA 0.524 62.842 62.300 0.031 0.000 1.199 64 V CB 0.719 32.537 31.823 -0.009 0.000 0.900 64 V HN 0.660 nan 8.190 nan 0.000 0.494 65 K N 5.411 125.875 120.400 0.106 0.000 2.248 65 K HA 0.360 4.688 4.320 0.013 0.000 0.281 65 K C -0.668 176.014 176.600 0.138 0.000 1.054 65 K CA -0.737 55.599 56.287 0.080 0.000 0.903 65 K CB 0.915 33.431 32.500 0.027 0.000 1.077 65 K HN 0.579 nan 8.250 nan 0.000 0.474 66 L N 6.703 127.935 121.223 0.015 0.000 2.385 66 L HA 0.130 4.477 4.340 0.013 0.000 0.281 66 L C 0.229 176.997 176.870 -0.169 0.000 1.106 66 L CA 0.509 55.210 54.840 -0.233 0.000 0.856 66 L CB 0.386 42.277 42.059 -0.280 0.000 1.186 66 L HN 0.832 nan 8.230 nan 0.000 0.453 67 L N 2.883 124.003 121.223 -0.172 0.000 2.253 67 L HA 0.298 4.646 4.340 0.013 0.000 0.205 67 L C 0.249 177.075 176.870 -0.075 0.000 1.078 67 L CA 0.344 55.137 54.840 -0.077 0.000 0.805 67 L CB -0.029 42.021 42.059 -0.015 0.000 0.963 67 L HN 0.618 nan 8.230 nan 0.000 0.459 68 D N -1.969 118.359 120.400 -0.121 0.000 2.653 68 D HA 0.393 5.041 4.640 0.013 0.000 0.258 68 D C -1.557 174.676 176.300 -0.112 0.000 1.252 68 D CA -0.215 53.740 54.000 -0.075 0.000 0.777 68 D CB 2.779 43.577 40.800 -0.002 0.000 1.339 68 D HN -0.353 nan 8.370 nan 0.000 0.422 69 V N 2.188 122.067 119.914 -0.059 0.000 2.525 69 V HA 0.532 4.660 4.120 0.013 0.000 0.299 69 V C -0.236 175.877 176.094 0.032 0.000 1.034 69 V CA -0.566 61.708 62.300 -0.042 0.000 0.863 69 V CB 1.613 33.394 31.823 -0.071 0.000 0.999 69 V HN 0.413 nan 8.190 nan 0.000 0.423 70 I N 4.062 124.685 120.570 0.088 0.000 2.389 70 I HA 0.433 4.611 4.170 0.013 0.000 0.288 70 I C 0.016 176.277 176.117 0.240 0.000 0.999 70 I CA -0.323 61.066 61.300 0.150 0.000 1.129 70 I CB 1.373 39.451 38.000 0.129 0.000 1.288 70 I HN 0.701 nan 8.210 nan 0.000 0.444 71 H N 5.410 124.530 119.070 0.084 0.000 2.551 71 H HA 0.268 4.831 4.556 0.012 0.000 0.238 71 H C -0.286 175.079 175.328 0.062 0.000 1.345 71 H CA -0.543 55.545 56.048 0.066 0.000 1.105 71 H CB 0.487 30.272 29.762 0.039 0.000 1.805 71 H HN 0.621 nan 8.280 nan 0.000 0.553 72 T N 0.603 115.230 114.554 0.122 0.000 2.779 72 T HA -0.172 4.186 4.350 0.013 0.000 0.348 72 T C 1.710 176.375 174.700 -0.059 0.000 1.090 72 T CA 0.666 62.789 62.100 0.039 0.000 1.111 72 T CB 0.835 69.769 68.868 0.110 0.000 1.026 72 T HN 0.715 nan 8.240 nan 0.000 0.547 73 E N 1.565 121.728 120.200 -0.062 0.000 2.085 73 E HA -0.248 4.110 4.350 0.013 0.000 0.194 73 E C 1.082 177.656 176.600 -0.045 0.000 0.994 73 E CA 1.669 58.018 56.400 -0.085 0.000 0.801 73 E CB -0.167 29.502 29.700 -0.051 0.000 0.743 73 E HN 0.721 nan 8.360 nan 0.000 0.453 74 N N 0.040 118.737 118.700 -0.005 0.000 2.197 74 N HA 0.213 4.961 4.740 0.013 0.000 0.228 74 N C -0.865 174.657 175.510 0.019 0.000 1.212 74 N CA -0.294 52.762 53.050 0.010 0.000 0.883 74 N CB 0.902 39.394 38.487 0.008 0.000 1.107 74 N HN -0.042 nan 8.380 nan 0.000 0.519 75 K N 0.210 120.631 120.400 0.035 0.000 2.543 75 K HA 0.520 4.848 4.320 0.013 0.000 0.255 75 K C -2.292 174.338 176.600 0.052 0.000 0.934 75 K CA -0.660 55.628 56.287 0.002 0.000 0.810 75 K CB 1.743 34.251 32.500 0.012 0.000 1.315 75 K HN 0.077 nan 8.250 nan 0.000 0.433 76 L N 4.423 125.626 121.223 -0.034 0.000 2.372 76 L HA 0.537 4.885 4.340 0.013 0.000 0.274 76 L C -1.983 174.832 176.870 -0.092 0.000 0.988 76 L CA -0.241 54.630 54.840 0.052 0.000 0.833 76 L CB 0.986 43.096 42.059 0.085 0.000 1.236 76 L HN 0.632 nan 8.230 nan 0.000 0.410 77 Y N 5.348 125.672 120.300 0.039 0.000 2.331 77 Y HA 0.596 5.155 4.550 0.015 0.000 0.338 77 Y C -0.413 175.455 175.900 -0.054 0.000 0.992 77 Y CA -0.538 57.557 58.100 -0.008 0.000 1.121 77 Y CB 1.650 40.086 38.460 -0.040 0.000 1.184 77 Y HN 0.403 nan 8.280 nan 0.000 0.469 78 L N 5.046 126.314 121.223 0.075 0.000 2.280 78 L HA 0.533 4.881 4.340 0.013 0.000 0.287 78 L C -0.877 175.888 176.870 -0.175 0.000 1.023 78 L CA -1.071 53.705 54.840 -0.106 0.000 0.819 78 L CB 1.023 43.000 42.059 -0.137 0.000 1.212 78 L HN 0.300 nan 8.230 nan 0.000 0.420 79 V N 3.599 123.350 119.914 -0.272 0.000 2.364 79 V HA 0.393 4.521 4.120 0.013 0.000 0.272 79 V C -0.129 175.788 176.094 -0.296 0.000 1.036 79 V CA -0.211 61.952 62.300 -0.229 0.000 0.880 79 V CB 0.724 32.418 31.823 -0.216 0.000 0.991 79 V HN 0.393 nan 8.190 nan 0.000 0.460 80 F N 2.057 121.995 119.950 -0.020 0.000 2.541 80 F HA 0.475 5.009 4.527 0.011 0.000 0.331 80 F C 0.839 176.655 175.800 0.027 0.000 1.057 80 F CA -1.002 56.998 58.000 -0.001 0.000 0.975 80 F CB 1.148 40.146 39.000 -0.003 0.000 1.246 80 F HN 0.636 nan 8.300 nan 0.000 0.484 81 E N 1.059 121.407 120.200 0.246 0.000 2.418 81 E HA 0.052 4.410 4.350 0.013 0.000 0.261 81 E C -1.365 175.345 176.600 0.183 0.000 1.070 81 E CA -0.293 56.211 56.400 0.172 0.000 0.931 81 E CB 0.736 30.497 29.700 0.103 0.000 0.954 81 E HN 0.496 nan 8.360 nan 0.000 0.439 82 F N 3.252 123.198 119.950 -0.007 0.000 2.420 82 F HA 0.440 4.974 4.527 0.013 0.000 0.342 82 F C -1.433 174.271 175.800 -0.159 0.000 1.113 82 F CA -0.878 57.077 58.000 -0.075 0.000 1.059 82 F CB 0.759 39.707 39.000 -0.086 0.000 1.128 82 F HN 0.405 nan 8.300 nan 0.000 0.475 83 L N 5.563 126.226 121.223 -0.933 0.000 2.313 83 L HA 0.371 4.719 4.340 0.013 0.000 0.268 83 L C 1.126 177.238 176.870 -1.262 0.000 1.010 83 L CA -0.562 53.776 54.840 -0.836 0.000 0.814 83 L CB 1.477 43.297 42.059 -0.397 0.000 1.304 83 L HN 0.627 nan 8.230 nan 0.000 0.441 84 H N 0.063 118.828 119.070 -0.508 0.000 2.448 84 H HA 0.097 4.661 4.556 0.013 0.000 0.292 84 H C -0.192 175.028 175.328 -0.180 0.000 1.035 84 H CA 0.711 56.596 56.048 -0.271 0.000 1.349 84 H CB 0.718 30.441 29.762 -0.065 0.000 1.425 84 H HN 0.614 nan 8.280 nan 0.000 0.539 85 Q N 1.056 120.807 119.800 -0.081 0.000 2.738 85 Q HA 0.234 4.582 4.340 0.013 0.000 0.301 85 Q C -1.891 174.050 176.000 -0.099 0.000 0.901 85 Q CA -1.010 54.754 55.803 -0.064 0.000 0.756 85 Q CB 1.585 30.342 28.738 0.033 0.000 1.463 85 Q HN 0.076 nan 8.270 nan 0.000 0.432 86 D N 0.041 120.404 120.400 -0.062 0.000 2.277 86 D HA 0.250 4.897 4.640 0.013 0.000 0.250 86 D C 0.645 176.943 176.300 -0.003 0.000 1.032 86 D CA -0.841 53.116 54.000 -0.071 0.000 0.947 86 D CB 1.213 41.968 40.800 -0.074 0.000 1.159 86 D HN 0.502 nan 8.370 nan 0.000 0.460 87 L N 0.773 121.980 121.223 -0.027 0.000 2.043 87 L HA -0.175 4.172 4.340 0.013 0.000 0.212 87 L C 2.032 178.989 176.870 0.145 0.000 1.075 87 L CA 1.983 56.862 54.840 0.064 0.000 0.752 87 L CB -0.837 41.224 42.059 0.004 0.000 0.891 87 L HN 0.600 nan 8.230 nan 0.000 0.432 88 K N 0.261 120.709 120.400 0.080 0.000 2.020 88 K HA -0.267 4.060 4.320 0.013 0.000 0.212 88 K C 2.274 178.936 176.600 0.102 0.000 1.050 88 K CA 2.137 58.478 56.287 0.090 0.000 0.929 88 K CB -0.450 32.085 32.500 0.059 0.000 0.714 88 K HN 0.333 nan 8.250 nan 0.000 0.443 89 K N -1.058 119.399 120.400 0.094 0.000 2.097 89 K HA -0.157 4.171 4.320 0.013 0.000 0.206 89 K C 2.123 178.809 176.600 0.142 0.000 1.049 89 K CA 1.471 57.815 56.287 0.096 0.000 0.933 89 K CB -0.329 32.219 32.500 0.079 0.000 0.717 89 K HN 0.187 nan 8.250 nan 0.000 0.442 90 F N 1.562 121.535 119.950 0.039 0.000 2.134 90 F HA -0.174 4.360 4.527 0.013 0.000 0.299 90 F C 2.037 177.886 175.800 0.082 0.000 1.097 90 F CA 1.577 59.616 58.000 0.064 0.000 1.264 90 F CB -0.169 38.892 39.000 0.102 0.000 1.001 90 F HN -0.009 nan 8.300 nan 0.000 0.479 91 M N -0.157 119.509 119.600 0.110 0.000 2.108 91 M HA -0.236 4.251 4.480 0.013 0.000 0.261 91 M C 1.625 177.898 176.300 -0.045 0.000 1.066 91 M CA 1.886 57.195 55.300 0.014 0.000 1.107 91 M CB -0.601 32.059 32.600 0.099 0.000 1.356 91 M HN 0.033 nan 8.290 nan 0.000 0.406 92 D N 0.412 120.807 120.400 -0.008 0.000 2.219 92 D HA -0.037 4.611 4.640 0.013 0.000 0.205 92 D C 1.909 178.176 176.300 -0.054 0.000 0.970 92 D CA 1.294 55.284 54.000 -0.017 0.000 0.851 92 D CB -0.159 40.649 40.800 0.013 0.000 0.943 92 D HN 0.339 nan 8.370 nan 0.000 0.488 93 A N 0.281 123.045 122.820 -0.093 0.000 2.014 93 A HA -0.035 4.293 4.320 0.013 0.000 0.218 93 A C 1.891 179.358 177.584 -0.196 0.000 1.163 93 A CA 0.753 52.712 52.037 -0.129 0.000 0.652 93 A CB -0.027 18.901 19.000 -0.120 0.000 0.808 93 A HN 0.084 nan 8.150 nan 0.000 0.449 94 S N 0.180 115.725 115.700 -0.259 0.000 2.677 94 S HA 0.422 4.899 4.470 0.013 0.000 0.246 94 S C 1.543 176.088 174.600 -0.090 0.000 1.005 94 S CA 0.273 58.358 58.200 -0.191 0.000 1.062 94 S CB 0.130 63.177 63.200 -0.256 0.000 0.778 94 S HN 0.685 nan 8.310 nan 0.000 0.461 95 A N 1.484 124.260 122.820 -0.073 0.000 1.902 95 A HA -0.014 4.314 4.320 0.013 0.000 0.217 95 A C 1.901 179.465 177.584 -0.035 0.000 1.181 95 A CA 1.177 53.187 52.037 -0.045 0.000 0.623 95 A CB -0.359 18.620 19.000 -0.035 0.000 0.818 95 A HN 0.534 nan 8.150 nan 0.000 0.443 96 L N -0.895 120.310 121.223 -0.030 0.000 2.121 96 L HA -0.080 4.268 4.340 0.013 0.000 0.200 96 L C 3.049 179.909 176.870 -0.016 0.000 1.077 96 L CA 1.708 56.535 54.840 -0.021 0.000 0.766 96 L CB -0.662 41.387 42.059 -0.017 0.000 0.931 96 L HN 0.611 nan 8.230 nan 0.000 0.452 97 T N -2.498 112.054 114.554 -0.004 0.000 2.857 97 T HA 0.198 4.555 4.350 0.013 0.000 0.266 97 T C 1.103 175.793 174.700 -0.018 0.000 1.048 97 T CA 0.486 62.589 62.100 0.004 0.000 1.139 97 T CB -0.356 68.544 68.868 0.054 0.000 0.874 97 T HN 0.506 nan 8.240 nan 0.000 0.455 98 G N 1.219 110.006 108.800 -0.021 0.000 2.795 98 G HA2 -0.086 3.882 3.960 0.013 0.000 0.664 98 G HA3 -0.086 3.882 3.960 0.013 0.000 0.664 98 G C -0.632 174.229 174.900 -0.066 0.000 1.381 98 G CA -0.522 44.554 45.100 -0.039 0.000 0.853 98 G HN 0.707 nan 8.290 nan 0.000 0.545 99 I N 1.656 122.189 120.570 -0.062 0.000 2.342 99 I HA 0.306 4.484 4.170 0.013 0.000 0.291 99 I C -1.752 174.278 176.117 -0.146 0.000 1.010 99 I CA -1.875 59.366 61.300 -0.098 0.000 1.308 99 I CB 1.460 39.501 38.000 0.067 0.000 1.400 99 I HN 0.220 nan 8.210 nan 0.000 0.488 100 P HA -0.055 nan 4.420 nan 0.000 0.264 100 P C 0.889 178.132 177.300 -0.096 0.000 1.183 100 P CA -0.127 62.857 63.100 -0.193 0.000 0.763 100 P CB 0.704 32.250 31.700 -0.256 0.000 0.807 101 L N 5.792 126.986 121.223 -0.048 0.000 2.079 101 L HA -0.106 4.242 4.340 0.013 0.000 0.210 101 L C -0.907 175.948 176.870 -0.026 0.000 1.081 101 L CA 2.388 57.233 54.840 0.008 0.000 0.752 101 L CB -1.717 40.357 42.059 0.024 0.000 0.896 101 L HN 0.348 nan 8.230 nan 0.000 0.433 102 P HA -0.144 nan 4.420 nan 0.000 0.222 102 P C 1.621 178.847 177.300 -0.123 0.000 1.147 102 P CA 0.862 63.903 63.100 -0.100 0.000 0.790 102 P CB 0.114 31.757 31.700 -0.095 0.000 0.780 103 L N -1.258 119.873 121.223 -0.153 0.000 2.168 103 L HA 0.094 4.441 4.340 0.013 0.000 0.203 103 L C 2.103 178.771 176.870 -0.336 0.000 1.078 103 L CA 1.233 55.884 54.840 -0.316 0.000 0.780 103 L CB -0.920 40.961 42.059 -0.297 0.000 0.939 103 L HN -0.181 nan 8.230 nan 0.000 0.451 104 I N -0.235 120.293 120.570 -0.070 0.000 2.163 104 I HA -0.363 3.815 4.170 0.013 0.000 0.243 104 I C 2.520 178.754 176.117 0.195 0.000 1.085 104 I CA 1.617 63.000 61.300 0.138 0.000 1.347 104 I CB -0.334 37.824 38.000 0.263 0.000 1.044 104 I HN 0.278 nan 8.210 nan 0.000 0.408 105 K N 0.467 120.945 120.400 0.129 0.000 1.991 105 K HA -0.237 4.090 4.320 0.013 0.000 0.212 105 K C 2.404 179.109 176.600 0.175 0.000 1.049 105 K CA 2.029 58.394 56.287 0.129 0.000 0.932 105 K CB -0.264 32.147 32.500 -0.148 0.000 0.717 105 K HN 0.129 nan 8.250 nan 0.000 0.441 106 S N -0.523 115.200 115.700 0.038 0.000 2.368 106 S HA -0.209 4.269 4.470 0.013 0.000 0.226 106 S C 2.014 176.754 174.600 0.234 0.000 1.044 106 S CA 1.490 59.733 58.200 0.070 0.000 1.062 106 S CB -0.506 62.687 63.200 -0.011 0.000 0.931 106 S HN 0.393 nan 8.310 nan 0.000 0.440 107 Y N 0.992 121.338 120.300 0.075 0.000 2.114 107 Y HA -0.074 4.484 4.550 0.013 0.000 0.282 107 Y C 2.380 178.311 175.900 0.051 0.000 1.165 107 Y CA 0.794 58.926 58.100 0.053 0.000 1.148 107 Y CB -1.362 37.135 38.460 0.062 0.000 0.972 107 Y HN 0.301 nan 8.280 nan 0.000 0.504 108 L N -0.954 120.426 121.223 0.262 0.000 2.046 108 L HA -0.209 4.139 4.340 0.013 0.000 0.208 108 L C 2.245 179.154 176.870 0.065 0.000 1.077 108 L CA 1.435 56.369 54.840 0.157 0.000 0.747 108 L CB -1.225 40.908 42.059 0.124 0.000 0.896 108 L HN 0.100 nan 8.230 nan 0.000 0.432 109 F N 0.338 120.133 119.950 -0.258 0.000 2.046 109 F HA -0.293 4.242 4.527 0.014 0.000 0.297 109 F C 2.594 178.236 175.800 -0.263 0.000 1.123 109 F CA 2.140 59.775 58.000 -0.608 0.000 1.199 109 F CB -0.520 38.080 39.000 -0.667 0.000 0.972 109 F HN 0.218 nan 8.300 nan 0.000 0.474 110 Q N -0.058 119.736 119.800 -0.010 0.000 2.096 110 Q HA -0.230 4.118 4.340 0.013 0.000 0.204 110 Q C 2.364 178.307 176.000 -0.096 0.000 0.982 110 Q CA 2.029 57.802 55.803 -0.050 0.000 0.850 110 Q CB -0.467 28.293 28.738 0.037 0.000 0.901 110 Q HN 0.469 nan 8.270 nan 0.000 0.422 111 L N 0.199 121.376 121.223 -0.077 0.000 2.083 111 L HA -0.204 4.144 4.340 0.013 0.000 0.209 111 L C 2.257 179.053 176.870 -0.125 0.000 1.083 111 L CA 0.882 55.664 54.840 -0.097 0.000 0.752 111 L CB -0.331 41.688 42.059 -0.067 0.000 0.899 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 L N -1.014 120.121 121.223 -0.146 0.000 2.156 112 L HA -0.184 4.163 4.340 0.013 0.000 0.208 112 L C 2.647 179.397 176.870 -0.201 0.000 1.095 112 L CA 0.953 55.701 54.840 -0.154 0.000 0.770 112 L CB -0.361 41.610 42.059 -0.147 0.000 0.914 112 L HN 0.319 nan 8.230 nan 0.000 0.439 113 Q N -0.240 119.404 119.800 -0.259 0.000 1.993 113 Q HA -0.152 4.196 4.340 0.013 0.000 0.202 113 Q C 2.348 178.184 176.000 -0.273 0.000 0.984 113 Q CA 1.579 57.257 55.803 -0.208 0.000 0.837 113 Q CB -0.512 28.157 28.738 -0.115 0.000 0.902 113 Q HN 0.579 nan 8.270 nan 0.000 0.423 114 G N 1.000 109.642 108.800 -0.263 0.000 2.442 114 G HA2 -0.266 3.702 3.960 0.013 0.000 0.219 114 G HA3 -0.266 3.702 3.960 0.013 0.000 0.219 114 G C 1.359 176.129 174.900 -0.216 0.000 1.141 114 G CA 0.740 45.633 45.100 -0.345 0.000 0.763 114 G HN 0.206 nan 8.290 nan 0.000 0.554 115 L N 1.059 122.163 121.223 -0.198 0.000 2.109 115 L HA 0.324 4.671 4.340 0.013 0.000 0.207 115 L C 3.059 179.727 176.870 -0.337 0.000 1.086 115 L CA 1.807 56.481 54.840 -0.276 0.000 0.760 115 L CB -0.657 41.244 42.059 -0.264 0.000 0.910 115 L HN 0.218 nan 8.230 nan 0.000 0.437 116 A N -1.109 121.614 122.820 -0.162 0.000 1.940 116 A HA -0.275 4.053 4.320 0.013 0.000 0.219 116 A C 2.269 179.880 177.584 0.045 0.000 1.176 116 A CA 1.896 53.914 52.037 -0.031 0.000 0.631 116 A CB -1.108 17.892 19.000 -0.000 0.000 0.814 116 A HN 0.518 nan 8.150 nan 0.000 0.446 117 F N -0.035 119.821 119.950 -0.158 0.000 2.206 117 F HA -0.182 4.352 4.527 0.012 0.000 0.298 117 F C 2.452 178.310 175.800 0.096 0.000 1.090 117 F CA 1.588 59.550 58.000 -0.063 0.000 1.323 117 F CB -0.287 38.476 39.000 -0.395 0.000 1.028 117 F HN 0.305 nan 8.300 nan 0.000 0.492 118 C N -0.064 119.346 119.300 0.184 0.000 2.432 118 C HA -0.193 4.274 4.460 0.013 0.000 0.277 118 C C 2.703 177.876 174.990 0.305 0.000 1.249 118 C CA 1.112 60.269 59.018 0.232 0.000 1.725 118 C CB -1.488 26.382 27.740 0.217 0.000 2.028 118 C HN 0.492 nan 8.230 nan 0.000 0.477 119 H N 0.455 119.656 119.070 0.219 0.000 2.387 119 H HA -0.049 4.514 4.556 0.012 0.000 0.299 119 H C 2.484 177.900 175.328 0.148 0.000 1.090 119 H CA 1.625 57.830 56.048 0.261 0.000 1.332 119 H CB -0.809 29.076 29.762 0.204 0.000 1.386 119 H HN 0.366 nan 8.280 nan 0.000 0.516 120 S N -0.053 115.737 115.700 0.151 0.000 2.447 120 S HA -0.110 4.368 4.470 0.013 0.000 0.233 120 S C 0.761 175.165 174.600 -0.325 0.000 1.006 120 S CA 0.832 58.979 58.200 -0.089 0.000 0.957 120 S CB -0.125 62.967 63.200 -0.181 0.000 0.773 120 S HN 0.584 nan 8.310 nan 0.000 0.507 121 H N 0.509 119.470 119.070 -0.183 0.000 2.488 121 H HA 0.291 4.854 4.556 0.012 0.000 0.294 121 H C 0.385 175.605 175.328 -0.180 0.000 1.088 121 H CA -0.230 55.696 56.048 -0.203 0.000 1.086 121 H CB 0.000 29.616 29.762 -0.243 0.000 1.569 121 H HN 0.257 nan 8.280 nan 0.000 0.548 122 R N -1.610 118.758 120.500 -0.221 0.000 3.416 122 R HA -0.149 4.199 4.340 0.013 0.000 0.263 122 R C -1.609 174.465 176.300 -0.377 0.000 1.053 122 R CA 0.607 56.243 56.100 -0.773 0.000 0.705 122 R CB -3.188 26.619 30.300 -0.822 0.000 1.124 122 R HN 0.117 nan 8.270 nan 0.000 0.444 123 V N 1.086 121.118 119.914 0.197 0.000 2.487 123 V HA 0.503 4.630 4.120 0.013 0.000 0.298 123 V C 0.345 176.780 176.094 0.568 0.000 1.028 123 V CA -0.849 61.668 62.300 0.361 0.000 0.860 123 V CB 1.859 33.870 31.823 0.314 0.000 0.991 123 V HN 0.288 nan 8.190 nan 0.000 0.427 124 L N 3.995 125.500 121.223 0.469 0.000 2.295 124 L HA 0.486 4.834 4.340 0.013 0.000 0.285 124 L C 1.387 178.400 176.870 0.237 0.000 1.035 124 L CA -0.538 54.517 54.840 0.358 0.000 0.806 124 L CB 1.217 43.402 42.059 0.210 0.000 1.214 124 L HN 0.750 nan 8.230 nan 0.000 0.426 125 H N 4.540 123.668 119.070 0.096 0.000 2.317 125 H HA 0.023 4.588 4.556 0.015 0.000 0.304 125 H C 0.622 175.892 175.328 -0.096 0.000 1.067 125 H CA 1.443 57.406 56.048 -0.141 0.000 1.352 125 H CB 0.528 30.103 29.762 -0.312 0.000 1.398 125 H HN 0.619 nan 8.280 nan 0.000 0.510 126 R N -0.158 120.399 120.500 0.095 0.000 3.936 126 R HA -0.167 4.181 4.340 0.013 0.000 0.366 126 R C -0.626 175.686 176.300 0.020 0.000 1.158 126 R CA 0.990 57.112 56.100 0.037 0.000 0.969 126 R CB -1.689 28.615 30.300 0.007 0.000 1.504 126 R HN 0.358 nan 8.270 nan 0.000 0.538 127 D N -0.018 120.475 120.400 0.156 0.000 2.969 127 D HA 0.195 4.843 4.640 0.013 0.000 0.317 127 D C -0.410 175.988 176.300 0.164 0.000 1.650 127 D CA -0.200 53.862 54.000 0.103 0.000 0.789 127 D CB 0.318 41.096 40.800 -0.037 0.000 1.277 127 D HN 0.103 nan 8.370 nan 0.000 0.463 128 L N 1.774 123.050 121.223 0.089 0.000 2.490 128 L HA 0.243 4.590 4.340 0.013 0.000 0.274 128 L C 0.606 177.300 176.870 -0.292 0.000 1.201 128 L CA 0.757 55.487 54.840 -0.183 0.000 0.869 128 L CB 0.331 42.275 42.059 -0.191 0.000 1.123 128 L HN 0.128 nan 8.230 nan 0.000 0.484 129 K N 1.734 121.895 120.400 -0.399 0.000 2.818 129 K HA 0.210 4.538 4.320 0.013 0.000 0.287 129 K C -2.942 173.447 176.600 -0.351 0.000 1.061 129 K CA -1.204 54.686 56.287 -0.662 0.000 0.858 129 K CB 0.941 33.053 32.500 -0.648 0.000 1.456 129 K HN -0.026 nan 8.250 nan 0.000 0.364 130 P HA -0.130 nan 4.420 nan 0.000 0.220 130 P C 0.775 178.021 177.300 -0.089 0.000 1.148 130 P CA 1.195 64.232 63.100 -0.105 0.000 0.803 130 P CB 0.193 31.898 31.700 0.008 0.000 0.782 131 Q N -0.586 119.159 119.800 -0.092 0.000 2.181 131 Q HA -0.126 4.222 4.340 0.013 0.000 0.205 131 Q C 1.418 177.352 176.000 -0.110 0.000 0.980 131 Q CA 1.328 57.080 55.803 -0.084 0.000 0.862 131 Q CB -0.905 27.786 28.738 -0.077 0.000 0.905 131 Q HN 0.269 nan 8.270 nan 0.000 0.429 132 N N -0.617 118.004 118.700 -0.133 0.000 2.336 132 N HA 0.121 4.869 4.740 0.013 0.000 0.189 132 N C -0.744 174.668 175.510 -0.164 0.000 1.113 132 N CA 0.232 53.203 53.050 -0.132 0.000 0.858 132 N CB 0.520 38.949 38.487 -0.096 0.000 0.970 132 N HN 0.204 nan 8.380 nan 0.000 0.471 133 L N 1.374 122.494 121.223 -0.172 0.000 2.298 133 L HA 0.476 4.824 4.340 0.013 0.000 0.284 133 L C -0.477 176.276 176.870 -0.196 0.000 1.013 133 L CA -0.483 54.242 54.840 -0.192 0.000 0.824 133 L CB 1.492 43.433 42.059 -0.197 0.000 1.221 133 L HN -0.250 nan 8.230 nan 0.000 0.418 134 L N 5.098 126.195 121.223 -0.209 0.000 2.334 134 L HA 0.662 5.010 4.340 0.013 0.000 0.276 134 L C -0.160 176.559 176.870 -0.251 0.000 1.014 134 L CA -0.772 53.937 54.840 -0.219 0.000 0.815 134 L CB 1.984 43.909 42.059 -0.223 0.000 1.268 134 L HN 0.560 nan 8.230 nan 0.000 0.428 135 I N -0.134 120.290 120.570 -0.243 0.000 2.693 135 I HA 0.658 4.835 4.170 0.013 0.000 0.303 135 I C -0.847 175.204 176.117 -0.110 0.000 1.025 135 I CA -0.653 60.497 61.300 -0.250 0.000 1.086 135 I CB 2.082 39.866 38.000 -0.361 0.000 1.268 135 I HN 0.645 nan 8.210 nan 0.000 0.440 136 N N 1.098 119.767 118.700 -0.052 0.000 2.453 136 N HA 0.357 5.105 4.740 0.013 0.000 0.290 136 N C 0.500 175.966 175.510 -0.073 0.000 1.250 136 N CA -0.200 52.903 53.050 0.088 0.000 0.815 136 N CB 1.137 39.729 38.487 0.176 0.000 1.381 136 N HN 0.761 nan 8.380 nan 0.000 0.510 137 T N -3.195 111.216 114.554 -0.239 0.000 2.962 137 T HA -0.024 4.333 4.350 0.013 0.000 0.270 137 T C 0.848 175.494 174.700 -0.090 0.000 1.088 137 T CA 0.881 62.852 62.100 -0.216 0.000 1.127 137 T CB -0.242 68.438 68.868 -0.313 0.000 0.883 137 T HN 0.495 nan 8.240 nan 0.000 0.493 138 E N 1.194 121.364 120.200 -0.051 0.000 2.427 138 E HA 0.162 4.520 4.350 0.013 0.000 0.196 138 E C 1.697 178.300 176.600 0.005 0.000 1.028 138 E CA 0.766 57.157 56.400 -0.014 0.000 0.864 138 E CB 0.025 29.726 29.700 0.002 0.000 0.813 138 E HN 0.788 nan 8.360 nan 0.000 0.514 139 G N 0.300 109.112 108.800 0.019 0.000 2.227 139 G HA2 -0.145 3.823 3.960 0.013 0.000 0.168 139 G HA3 -0.145 3.823 3.960 0.013 0.000 0.168 139 G C 0.337 175.314 174.900 0.129 0.000 1.006 139 G CA -0.026 45.118 45.100 0.073 0.000 0.684 139 G HN 0.437 nan 8.290 nan 0.000 0.489 140 A N -0.049 122.798 122.820 0.045 0.000 2.302 140 A HA 0.852 5.180 4.320 0.013 0.000 0.285 140 A C -0.084 177.427 177.584 -0.121 0.000 1.105 140 A CA 0.015 52.050 52.037 -0.004 0.000 0.816 140 A CB 0.963 19.946 19.000 -0.027 0.000 1.067 140 A HN 1.374 nan 8.150 nan 0.000 0.489 141 I N 0.415 120.865 120.570 -0.200 0.000 2.647 141 I HA 0.575 4.753 4.170 0.013 0.000 0.295 141 I C -0.923 175.070 176.117 -0.208 0.000 1.078 141 I CA -0.584 60.498 61.300 -0.363 0.000 1.048 141 I CB 1.766 39.344 38.000 -0.704 0.000 1.239 141 I HN 0.703 nan 8.210 nan 0.000 0.421 142 K N 7.338 127.623 120.400 -0.192 0.000 2.469 142 K HA 0.517 4.845 4.320 0.013 0.000 0.254 142 K C -1.500 175.033 176.600 -0.112 0.000 0.939 142 K CA -0.868 55.349 56.287 -0.117 0.000 0.812 142 K CB 2.467 34.916 32.500 -0.084 0.000 1.301 142 K HN 0.508 nan 8.250 nan 0.000 0.433 143 L N 2.247 123.436 121.223 -0.056 0.000 2.360 143 L HA 0.404 4.751 4.340 0.013 0.000 0.276 143 L C 0.242 177.183 176.870 0.119 0.000 1.121 143 L CA -0.210 54.598 54.840 -0.054 0.000 0.845 143 L CB 0.636 42.667 42.059 -0.046 0.000 1.143 143 L HN 0.751 nan 8.230 nan 0.000 0.452 144 A N 2.244 125.082 122.820 0.030 0.000 2.389 144 A HA 0.550 4.878 4.320 0.013 0.000 0.293 144 A C -0.419 177.255 177.584 0.150 0.000 1.186 144 A CA -0.465 51.624 52.037 0.086 0.000 0.828 144 A CB 1.079 20.013 19.000 -0.110 0.000 1.369 144 A HN 0.732 nan 8.150 nan 0.000 0.446 145 D N -1.503 118.949 120.400 0.087 0.000 3.400 145 D HA -0.159 4.489 4.640 0.013 0.000 0.226 145 D C -0.721 175.625 176.300 0.077 0.000 1.152 145 D CA 0.661 54.697 54.000 0.060 0.000 1.008 145 D CB -1.075 39.700 40.800 -0.043 0.000 0.866 145 D HN 0.400 nan 8.370 nan 0.000 0.402 146 F N 0.573 120.533 119.950 0.016 0.000 2.663 146 F HA 0.329 4.863 4.527 0.011 0.000 0.299 146 F C 2.240 178.040 175.800 0.000 0.000 1.143 146 F CA 0.287 58.261 58.000 -0.043 0.000 1.387 146 F CB 0.275 39.316 39.000 0.069 0.000 1.019 146 F HN 0.373 nan 8.300 nan 0.000 0.523 147 G N -0.197 108.703 108.800 0.167 0.000 2.442 147 G HA2 -0.221 3.747 3.960 0.013 0.000 0.219 147 G HA3 -0.221 3.747 3.960 0.013 0.000 0.219 147 G C 1.542 176.491 174.900 0.080 0.000 1.141 147 G CA 0.668 45.915 45.100 0.245 0.000 0.763 147 G HN 0.255 nan 8.290 nan 0.000 0.554 148 L N 0.742 121.935 121.223 -0.050 0.000 2.529 148 L HA 0.498 4.846 4.340 0.013 0.000 0.223 148 L C 1.961 178.776 176.870 -0.091 0.000 1.113 148 L CA -0.464 54.331 54.840 -0.076 0.000 0.861 148 L CB -0.548 41.445 42.059 -0.110 0.000 1.012 148 L HN 0.234 nan 8.230 nan 0.000 0.461 149 A N 0.707 123.452 122.820 -0.125 0.000 2.492 149 A HA 0.387 4.715 4.320 0.013 0.000 0.236 149 A C 0.536 178.145 177.584 0.041 0.000 1.078 149 A CA 0.085 52.097 52.037 -0.041 0.000 0.773 149 A CB 0.065 19.123 19.000 0.098 0.000 1.023 149 A HN 0.456 nan 8.150 nan 0.000 0.504 150 R N -0.217 120.320 120.500 0.061 0.000 2.739 150 R HA 0.690 5.038 4.340 0.013 0.000 0.271 150 R C -0.781 175.551 176.300 0.054 0.000 1.010 150 R CA -0.031 56.082 56.100 0.022 0.000 0.897 150 R CB 1.239 31.494 30.300 -0.075 0.000 1.236 150 R HN 1.120 nan 8.270 nan 0.000 0.466 151 A N 2.460 125.287 122.820 0.012 0.000 2.328 151 A HA 0.566 4.894 4.320 0.013 0.000 0.284 151 A C -0.583 176.995 177.584 -0.009 0.000 1.160 151 A CA -0.610 51.428 52.037 0.001 0.000 0.818 151 A CB -0.208 18.781 19.000 -0.020 0.000 1.087 151 A HN 0.600 nan 8.150 nan 0.000 0.504 152 F N 1.290 121.203 119.950 -0.062 0.000 2.541 152 F HA 0.860 5.393 4.527 0.010 0.000 0.331 152 F C 0.473 176.313 175.800 0.066 0.000 1.057 152 F CA -0.747 57.234 58.000 -0.032 0.000 0.975 152 F CB 0.989 39.976 39.000 -0.021 0.000 1.246 152 F HN 0.646 nan 8.300 nan 0.000 0.484 153 G N 0.101 109.114 108.800 0.355 0.000 2.521 153 G HA2 0.587 4.555 3.960 0.013 0.000 0.323 153 G HA3 0.587 4.555 3.960 0.013 0.000 0.323 153 G C -1.854 173.217 174.900 0.285 0.000 1.211 153 G CA -1.048 44.166 45.100 0.190 0.000 0.979 153 G HN 0.688 nan 8.290 nan 0.000 0.490 154 V N 2.545 122.542 119.914 0.138 0.000 2.409 154 V HA 0.368 4.496 4.120 0.013 0.000 0.290 154 V C -1.472 174.649 176.094 0.044 0.000 1.017 154 V CA -0.968 61.407 62.300 0.124 0.000 0.841 154 V CB 1.071 32.948 31.823 0.090 0.000 1.003 154 V HN 0.833 nan 8.190 nan 0.000 0.426 155 P HA 0.440 nan 4.420 nan 0.000 0.275 155 P C -0.337 176.956 177.300 -0.010 0.000 1.266 155 P CA -0.302 62.786 63.100 -0.020 0.000 0.793 155 P CB 0.961 32.588 31.700 -0.123 0.000 1.074 156 V N -1.535 118.347 119.914 -0.054 0.000 2.811 156 V HA 0.343 4.471 4.120 0.013 0.000 0.302 156 V C 0.652 176.620 176.094 -0.210 0.000 1.063 156 V CA -0.620 61.676 62.300 -0.007 0.000 1.088 156 V CB 0.110 31.932 31.823 -0.002 0.000 0.982 156 V HN 0.433 nan 8.190 nan 0.000 0.485 157 R N 1.632 121.953 120.500 -0.298 0.000 2.541 157 R HA 0.440 4.788 4.340 0.013 0.000 0.254 157 R C 0.073 176.004 176.300 -0.614 0.000 1.130 157 R CA -0.607 55.318 56.100 -0.293 0.000 1.152 157 R CB 0.659 30.820 30.300 -0.231 0.000 1.222 157 R HN 0.845 nan 8.270 nan 0.000 0.579 158 T N 2.015 116.367 114.554 -0.336 0.000 2.853 158 T HA 0.147 4.505 4.350 0.013 0.000 0.298 158 T C -0.663 173.740 174.700 -0.495 0.000 0.978 158 T CA 0.546 62.385 62.100 -0.436 0.000 1.152 158 T CB -0.084 68.608 68.868 -0.294 0.000 0.914 158 T HN 0.212 nan 8.240 nan 0.000 0.539 162 E N 2.597 122.754 120.200 -0.072 0.000 1.896 162 E HA 0.280 4.637 4.350 0.013 0.000 0.276 162 E C -0.997 175.539 176.600 -0.107 0.000 1.171 162 E CA 0.113 56.425 56.400 -0.146 0.000 1.118 162 E CB 0.738 30.411 29.700 -0.045 0.000 1.077 162 E HN 0.075 nan 8.360 nan 0.000 0.452 163 V N 2.159 121.970 119.914 -0.171 0.000 2.888 163 V HA 0.323 4.451 4.120 0.013 0.000 0.309 163 V C -0.842 175.183 176.094 -0.116 0.000 1.114 163 V CA -0.958 61.274 62.300 -0.115 0.000 0.940 163 V CB 2.248 34.015 31.823 -0.093 0.000 1.021 163 V HN 0.319 nan 8.190 nan 0.000 0.426 164 V N 2.717 122.597 119.914 -0.057 0.000 3.501 164 V HA -0.168 3.959 4.120 0.013 0.000 0.501 164 V C 0.251 176.361 176.094 0.028 0.000 0.682 164 V CA 0.511 62.813 62.300 0.004 0.000 2.051 164 V CB -1.111 30.729 31.823 0.029 0.000 2.483 164 V HN 1.066 nan 8.190 nan 0.000 0.508 165 T N 5.670 120.268 114.554 0.074 0.000 2.928 165 T HA 0.225 4.582 4.350 0.013 0.000 0.305 165 T C 1.033 175.824 174.700 0.150 0.000 1.035 165 T CA 0.424 62.573 62.100 0.081 0.000 1.145 165 T CB 0.867 69.796 68.868 0.101 0.000 0.963 165 T HN 0.857 nan 8.240 nan 0.000 0.545 166 L N 3.059 124.312 121.223 0.050 0.000 2.013 166 L HA -0.068 4.279 4.340 0.013 0.000 0.212 166 L C 1.835 178.837 176.870 0.219 0.000 1.073 166 L CA 1.880 56.773 54.840 0.088 0.000 0.753 166 L CB -0.669 41.416 42.059 0.043 0.000 0.890 166 L HN 0.745 nan 8.230 nan 0.000 0.432 167 W N -1.022 120.248 121.300 -0.050 0.000 2.424 167 W HA -0.167 4.502 4.660 0.014 0.000 0.264 167 W C 1.556 177.844 176.519 -0.386 0.000 1.229 167 W CA 0.767 57.936 57.345 -0.292 0.000 1.208 167 W CB -1.015 28.103 29.460 -0.571 0.000 1.127 167 W HN 0.331 nan 8.180 nan 0.000 0.588 168 Y N -1.435 119.094 120.300 0.381 0.000 2.588 168 Y HA 0.269 4.826 4.550 0.012 0.000 0.247 168 Y C 1.178 177.306 175.900 0.379 0.000 1.157 168 Y CA -0.895 57.427 58.100 0.370 0.000 1.215 168 Y CB -0.320 38.288 38.460 0.247 0.000 1.245 168 Y HN -0.358 nan 8.280 nan 0.000 0.534 169 R N 2.069 122.766 120.500 0.328 0.000 2.401 169 R HA 0.515 4.863 4.340 0.013 0.000 0.299 169 R C 0.216 176.451 176.300 -0.109 0.000 1.064 169 R CA -0.099 56.070 56.100 0.115 0.000 1.000 169 R CB 0.428 30.740 30.300 0.021 0.000 0.973 169 R HN 0.227 nan 8.270 nan 0.000 0.438 170 A N 6.395 129.023 122.820 -0.321 0.000 2.425 170 A HA 0.210 4.537 4.320 0.013 0.000 0.242 170 A C -1.540 175.665 177.584 -0.633 0.000 1.077 170 A CA -1.287 50.199 52.037 -0.918 0.000 0.781 170 A CB 0.167 18.896 19.000 -0.451 0.000 1.020 170 A HN 0.744 nan 8.150 nan 0.000 0.494 171 P HA -0.198 nan 4.420 nan 0.000 0.220 171 P C 0.999 178.393 177.300 0.157 0.000 1.148 171 P CA 1.492 64.481 63.100 -0.186 0.000 0.803 171 P CB 0.058 31.760 31.700 0.003 0.000 0.782 172 E N 0.543 120.840 120.200 0.161 0.000 2.204 172 E HA -0.125 4.233 4.350 0.013 0.000 0.194 172 E C 2.003 178.737 176.600 0.222 0.000 0.989 172 E CA 0.927 57.535 56.400 0.347 0.000 0.824 172 E CB -1.081 28.833 29.700 0.357 0.000 0.756 172 E HN 0.322 nan 8.360 nan 0.000 0.477 173 I N 0.933 121.563 120.570 0.101 0.000 2.339 173 I HA -0.171 4.007 4.170 0.013 0.000 0.245 173 I C 2.644 178.898 176.117 0.228 0.000 1.096 173 I CA 0.541 61.925 61.300 0.140 0.000 1.408 173 I CB -0.277 37.685 38.000 -0.064 0.000 1.092 173 I HN -0.036 nan 8.210 nan 0.000 0.423 174 L N 0.514 121.796 121.223 0.099 0.000 2.129 174 L HA -0.203 4.145 4.340 0.013 0.000 0.212 174 L C 2.072 179.038 176.870 0.161 0.000 1.087 174 L CA 1.309 56.206 54.840 0.096 0.000 0.757 174 L CB -0.453 41.602 42.059 -0.007 0.000 0.896 174 L HN 0.306 nan 8.230 nan 0.000 0.434 175 L N -0.413 120.928 121.223 0.197 0.000 2.611 175 L HA 0.197 4.545 4.340 0.013 0.000 0.229 175 L C 1.312 178.254 176.870 0.120 0.000 1.137 175 L CA 0.278 55.239 54.840 0.202 0.000 0.901 175 L CB -0.350 41.854 42.059 0.243 0.000 1.098 175 L HN 0.430 nan 8.230 nan 0.000 0.456 176 G N 0.452 109.315 108.800 0.106 0.000 2.198 176 G HA2 -0.340 3.627 3.960 0.013 0.000 0.260 176 G HA3 -0.340 3.627 3.960 0.013 0.000 0.260 176 G C 0.385 175.243 174.900 -0.071 0.000 1.025 176 G CA 0.241 45.292 45.100 -0.082 0.000 0.769 176 G HN 0.465 nan 8.290 nan 0.000 0.507 177 C N 0.512 119.841 119.300 0.048 0.000 2.653 177 C HA 0.511 4.979 4.460 0.013 0.000 0.421 177 C C 2.300 177.293 174.990 0.004 0.000 1.334 177 C CA 0.521 59.568 59.018 0.047 0.000 1.885 177 C CB 0.322 28.152 27.740 0.151 0.000 2.645 177 C HN 0.791 nan 8.230 nan 0.000 0.601 178 K N 2.990 123.312 120.400 -0.129 0.000 2.283 178 K HA -0.057 4.270 4.320 0.013 0.000 0.202 178 K C -0.505 175.833 176.600 -0.437 0.000 1.048 178 K CA 1.189 57.277 56.287 -0.331 0.000 0.948 178 K CB -0.147 32.049 32.500 -0.507 0.000 0.742 178 K HN 0.740 nan 8.250 nan 0.000 0.458 179 Y N 0.518 120.802 120.300 -0.026 0.000 2.409 179 Y HA 0.350 4.909 4.550 0.014 0.000 0.343 179 Y C -0.684 175.246 175.900 0.050 0.000 0.973 179 Y CA -1.700 56.346 58.100 -0.090 0.000 1.064 179 Y CB 1.487 39.898 38.460 -0.081 0.000 1.207 179 Y HN 0.068 nan 8.280 nan 0.000 0.452 180 Y N -0.854 119.567 120.300 0.202 0.000 2.581 180 Y HA 0.881 5.438 4.550 0.010 0.000 0.345 180 Y C -0.556 175.395 175.900 0.085 0.000 1.036 180 Y CA -1.265 56.921 58.100 0.143 0.000 1.042 180 Y CB 1.816 40.360 38.460 0.141 0.000 1.289 180 Y HN 0.512 nan 8.280 nan 0.000 0.471 181 S N -0.740 115.104 115.700 0.240 0.000 3.132 181 S HA 0.331 4.809 4.470 0.013 0.000 0.322 181 S C 0.869 175.416 174.600 -0.088 0.000 1.124 181 S CA -0.109 58.072 58.200 -0.032 0.000 0.906 181 S CB 0.595 63.733 63.200 -0.103 0.000 1.349 181 S HN 1.011 nan 8.310 nan 0.000 0.686 182 T N 0.607 114.970 114.554 -0.318 0.000 2.929 182 T HA 0.007 4.365 4.350 0.013 0.000 0.271 182 T C 1.707 176.328 174.700 -0.132 0.000 1.085 182 T CA 1.363 63.179 62.100 -0.473 0.000 1.125 182 T CB -0.788 67.618 68.868 -0.770 0.000 0.874 182 T HN 0.673 nan 8.240 nan 0.000 0.494 183 A N 1.817 124.623 122.820 -0.025 0.000 2.070 183 A HA 0.084 4.412 4.320 0.013 0.000 0.220 183 A C 2.664 180.335 177.584 0.143 0.000 1.159 183 A CA 1.487 53.569 52.037 0.075 0.000 0.656 183 A CB -1.030 18.006 19.000 0.060 0.000 0.800 183 A HN 0.749 nan 8.150 nan 0.000 0.453 184 V N -2.018 117.968 119.914 0.119 0.000 2.427 184 V HA -0.189 3.939 4.120 0.013 0.000 0.248 184 V C 1.696 177.910 176.094 0.200 0.000 1.051 184 V CA 2.385 64.760 62.300 0.125 0.000 1.048 184 V CB -0.817 31.011 31.823 0.007 0.000 0.666 184 V HN 0.372 nan 8.190 nan 0.000 0.456 185 D N 0.567 121.091 120.400 0.207 0.000 2.178 185 D HA -0.045 4.603 4.640 0.013 0.000 0.202 185 D C 2.185 178.618 176.300 0.222 0.000 0.974 185 D CA 1.357 55.496 54.000 0.232 0.000 0.841 185 D CB -0.098 40.891 40.800 0.315 0.000 0.953 185 D HN 0.432 nan 8.370 nan 0.000 0.478 186 I N 0.144 120.860 120.570 0.243 0.000 2.252 186 I HA -0.206 3.972 4.170 0.013 0.000 0.245 186 I C 2.408 178.661 176.117 0.228 0.000 1.102 186 I CA 0.660 62.083 61.300 0.206 0.000 1.385 186 I CB -0.975 37.137 38.000 0.187 0.000 1.064 186 I HN 0.275 nan 8.210 nan 0.000 0.414 187 W N 2.282 123.644 121.300 0.103 0.000 2.318 187 W HA -0.264 4.404 4.660 0.015 0.000 0.313 187 W C 2.556 179.174 176.519 0.165 0.000 1.221 187 W CA 2.057 59.474 57.345 0.119 0.000 1.266 187 W CB -0.246 29.274 29.460 0.100 0.000 1.150 187 W HN 0.112 nan 8.180 nan 0.000 0.496 188 S N 1.199 117.125 115.700 0.377 0.000 2.356 188 S HA -0.185 4.293 4.470 0.013 0.000 0.223 188 S C 1.955 176.653 174.600 0.164 0.000 1.032 188 S CA 1.544 59.930 58.200 0.310 0.000 1.005 188 S CB -0.859 62.486 63.200 0.241 0.000 0.867 188 S HN 0.248 nan 8.310 nan 0.000 0.449 189 L N 1.077 122.364 121.223 0.107 0.000 2.191 189 L HA -0.100 4.248 4.340 0.013 0.000 0.212 189 L C 2.661 179.590 176.870 0.099 0.000 1.103 189 L CA 1.117 56.001 54.840 0.075 0.000 0.769 189 L CB -1.149 40.941 42.059 0.051 0.000 0.908 189 L HN 0.441 nan 8.230 nan 0.000 0.438 190 G N -0.752 108.078 108.800 0.050 0.000 2.421 190 G HA2 -0.232 3.735 3.960 0.013 0.000 0.216 190 G HA3 -0.232 3.735 3.960 0.013 0.000 0.216 190 G C 1.606 176.472 174.900 -0.057 0.000 1.171 190 G CA 0.878 45.972 45.100 -0.011 0.000 0.775 190 G HN 0.406 nan 8.290 nan 0.000 0.543 191 C N 0.331 119.578 119.300 -0.089 0.000 2.425 191 C HA 0.089 4.556 4.460 0.013 0.000 0.277 191 C C 2.809 177.850 174.990 0.085 0.000 1.280 191 C CA 0.315 59.296 59.018 -0.061 0.000 1.744 191 C CB -0.946 26.853 27.740 0.098 0.000 1.989 191 C HN 0.458 nan 8.230 nan 0.000 0.491 192 I N -0.007 120.668 120.570 0.174 0.000 2.439 192 I HA -0.151 4.027 4.170 0.013 0.000 0.251 192 I C 2.377 178.620 176.117 0.211 0.000 1.139 192 I CA 1.188 62.594 61.300 0.177 0.000 1.438 192 I CB -0.452 37.602 38.000 0.090 0.000 1.085 192 I HN 0.241 nan 8.210 nan 0.000 0.427 193 F N 2.158 122.117 119.950 0.015 0.000 2.113 193 F HA -0.142 4.392 4.527 0.012 0.000 0.297 193 F C 2.445 178.226 175.800 -0.031 0.000 1.103 193 F CA 1.145 59.151 58.000 0.011 0.000 1.248 193 F CB -0.845 38.141 39.000 -0.024 0.000 0.999 193 F HN 0.020 nan 8.300 nan 0.000 0.475 194 A N 0.113 122.823 122.820 -0.183 0.000 1.883 194 A HA -0.280 4.048 4.320 0.013 0.000 0.217 194 A C 2.291 179.764 177.584 -0.184 0.000 1.186 194 A CA 1.960 53.799 52.037 -0.330 0.000 0.624 194 A CB -1.177 17.604 19.000 -0.366 0.000 0.822 194 A HN 0.546 nan 8.150 nan 0.000 0.444 195 E N -0.909 119.250 120.200 -0.068 0.000 2.110 195 E HA -0.165 4.192 4.350 0.013 0.000 0.193 195 E C 2.058 178.687 176.600 0.047 0.000 0.988 195 E CA 1.216 57.613 56.400 -0.005 0.000 0.804 195 E CB -0.177 29.580 29.700 0.094 0.000 0.745 195 E HN 0.660 nan 8.360 nan 0.000 0.458 196 M N -0.245 119.425 119.600 0.116 0.000 2.175 196 M HA -0.148 4.340 4.480 0.013 0.000 0.264 196 M C 2.162 178.528 176.300 0.109 0.000 1.063 196 M CA 0.911 56.315 55.300 0.173 0.000 1.119 196 M CB 0.163 32.939 32.600 0.293 0.000 1.377 196 M HN 0.099 nan 8.290 nan 0.000 0.415 197 V N -0.187 119.750 119.914 0.038 0.000 2.379 197 V HA -0.192 3.935 4.120 0.013 0.000 0.245 197 V C 2.498 178.559 176.094 -0.055 0.000 1.044 197 V CA 2.240 64.526 62.300 -0.023 0.000 1.036 197 V CB -1.029 30.715 31.823 -0.131 0.000 0.664 197 V HN 0.613 nan 8.190 nan 0.000 0.453 198 T N -3.307 111.195 114.554 -0.086 0.000 3.044 198 T HA 0.052 4.410 4.350 0.013 0.000 0.255 198 T C 1.078 175.738 174.700 -0.067 0.000 1.073 198 T CA 0.185 62.227 62.100 -0.097 0.000 1.125 198 T CB -0.091 68.689 68.868 -0.147 0.000 0.908 198 T HN 0.394 nan 8.240 nan 0.000 0.480 199 R N 1.196 121.674 120.500 -0.037 0.000 3.418 199 R HA -0.132 4.215 4.340 0.013 0.000 0.274 199 R C -0.613 175.670 176.300 -0.029 0.000 1.108 199 R CA 0.800 56.892 56.100 -0.013 0.000 0.741 199 R CB -1.764 28.526 30.300 -0.017 0.000 1.223 199 R HN 0.853 nan 8.270 nan 0.000 0.434 200 R N -2.142 118.324 120.500 -0.057 0.000 2.644 200 R HA 0.627 4.974 4.340 0.013 0.000 0.257 200 R C -0.977 175.229 176.300 -0.157 0.000 1.082 200 R CA -0.397 55.646 56.100 -0.096 0.000 0.927 200 R CB 1.091 31.314 30.300 -0.128 0.000 1.258 200 R HN 0.078 nan 8.270 nan 0.000 0.459 201 A N 2.549 125.242 122.820 -0.212 0.000 2.540 201 A HA 0.122 4.450 4.320 0.013 0.000 0.239 201 A C 0.923 178.239 177.584 -0.447 0.000 1.061 201 A CA -0.454 51.395 52.037 -0.314 0.000 0.758 201 A CB 0.252 18.920 19.000 -0.554 0.000 0.991 201 A HN 0.755 nan 8.150 nan 0.000 0.502 202 L N 2.138 123.056 121.223 -0.509 0.000 2.017 202 L HA 0.075 4.423 4.340 0.013 0.000 0.208 202 L C 0.192 176.491 176.870 -0.952 0.000 1.073 202 L CA 1.914 56.269 54.840 -0.808 0.000 0.745 202 L CB -0.444 40.985 42.059 -1.050 0.000 0.894 202 L HN 0.610 nan 8.230 nan 0.000 0.432 203 F N 0.961 120.704 119.950 -0.345 0.000 2.550 203 F HA 0.395 4.929 4.527 0.013 0.000 0.348 203 F C -2.087 173.381 175.800 -0.553 0.000 1.219 203 F CA -2.849 54.953 58.000 -0.330 0.000 1.203 203 F CB 0.160 39.070 39.000 -0.150 0.000 1.436 203 F HN 0.006 nan 8.300 nan 0.000 0.541 204 P HA 0.134 nan 4.420 nan 0.000 0.237 204 P C 0.625 177.640 177.300 -0.475 0.000 1.788 204 P CA 0.316 62.654 63.100 -1.271 0.000 1.061 204 P CB 0.328 31.337 31.700 -1.151 0.000 1.967 205 G N 2.113 110.839 108.800 -0.123 0.000 2.569 205 G HA2 0.159 4.127 3.960 0.013 0.000 0.249 205 G HA3 0.159 4.127 3.960 0.013 0.000 0.249 205 G C 0.477 175.508 174.900 0.218 0.000 1.216 205 G CA -0.455 44.684 45.100 0.065 0.000 0.845 205 G HN 0.338 nan 8.290 nan 0.000 0.568 206 D N -1.678 118.788 120.400 0.110 0.000 2.469 206 D HA 0.146 4.793 4.640 0.013 0.000 0.215 206 D C 0.687 177.015 176.300 0.047 0.000 1.154 206 D CA 0.286 54.351 54.000 0.109 0.000 0.832 206 D CB 0.319 41.171 40.800 0.087 0.000 1.008 206 D HN 0.468 nan 8.370 nan 0.000 0.506 207 S N -1.167 114.543 115.700 0.016 0.000 2.615 207 S HA 0.215 4.693 4.470 0.013 0.000 0.268 207 S C 0.507 175.075 174.600 -0.054 0.000 1.146 207 S CA -0.791 57.396 58.200 -0.021 0.000 0.818 207 S CB 1.937 65.113 63.200 -0.041 0.000 1.111 207 S HN -0.158 nan 8.310 nan 0.000 0.465 208 E N -0.025 120.136 120.200 -0.064 0.000 2.058 208 E HA -0.154 4.204 4.350 0.013 0.000 0.194 208 E C 1.678 178.169 176.600 -0.183 0.000 0.997 208 E CA 1.622 57.970 56.400 -0.087 0.000 0.801 208 E CB -0.294 29.377 29.700 -0.049 0.000 0.746 208 E HN 0.548 nan 8.360 nan 0.000 0.450 209 I N 1.665 122.091 120.570 -0.239 0.000 2.226 209 I HA -0.238 3.940 4.170 0.013 0.000 0.245 209 I C 1.905 177.646 176.117 -0.628 0.000 1.100 209 I CA 1.611 62.621 61.300 -0.484 0.000 1.374 209 I CB -0.136 37.588 38.000 -0.460 0.000 1.057 209 I HN -0.013 nan 8.210 nan 0.000 0.413 210 D N -0.645 119.550 120.400 -0.341 0.000 2.178 210 D HA -0.254 4.394 4.640 0.013 0.000 0.202 210 D C 2.130 178.329 176.300 -0.169 0.000 0.974 210 D CA 1.106 54.985 54.000 -0.202 0.000 0.841 210 D CB -0.060 40.690 40.800 -0.085 0.000 0.953 210 D HN 0.376 nan 8.370 nan 0.000 0.478 211 Q N 0.019 119.717 119.800 -0.170 0.000 2.020 211 Q HA -0.061 4.286 4.340 0.013 0.000 0.202 211 Q C 2.255 178.082 176.000 -0.289 0.000 0.982 211 Q CA 1.297 57.011 55.803 -0.149 0.000 0.838 211 Q CB -0.519 28.176 28.738 -0.073 0.000 0.899 211 Q HN 0.391 nan 8.270 nan 0.000 0.423 212 L N -0.605 120.374 121.223 -0.407 0.000 2.013 212 L HA -0.209 4.139 4.340 0.013 0.000 0.212 212 L C 2.159 178.538 176.870 -0.818 0.000 1.073 212 L CA 1.210 55.617 54.840 -0.722 0.000 0.753 212 L CB -0.471 41.104 42.059 -0.806 0.000 0.890 212 L HN 0.292 nan 8.230 nan 0.000 0.432 213 F N 0.074 119.631 119.950 -0.655 0.000 2.216 213 F HA -0.151 4.385 4.527 0.014 0.000 0.300 213 F C 2.691 178.199 175.800 -0.487 0.000 1.085 213 F CA 1.102 58.836 58.000 -0.444 0.000 1.326 213 F CB -0.813 38.078 39.000 -0.181 0.000 1.027 213 F HN 0.024 nan 8.300 nan 0.000 0.497 214 R N -0.124 120.260 120.500 -0.193 0.000 2.090 214 R HA -0.076 4.271 4.340 0.013 0.000 0.228 214 R C 2.263 178.422 176.300 -0.237 0.000 1.110 214 R CA 1.176 57.166 56.100 -0.182 0.000 0.973 214 R CB -0.370 29.885 30.300 -0.075 0.000 0.869 214 R HN 0.260 nan 8.270 nan 0.000 0.440 215 I N 0.022 120.301 120.570 -0.485 0.000 2.202 215 I HA -0.252 3.926 4.170 0.013 0.000 0.242 215 I C 1.700 177.834 176.117 0.027 0.000 1.091 215 I CA 1.102 62.013 61.300 -0.649 0.000 1.368 215 I CB -0.252 37.407 38.000 -0.567 0.000 1.058 215 I HN 0.035 nan 8.210 nan 0.000 0.410 216 F N 1.231 121.175 119.950 -0.010 0.000 2.216 216 F HA -0.128 4.406 4.527 0.013 0.000 0.300 216 F C 2.519 178.310 175.800 -0.016 0.000 1.085 216 F CA 1.151 59.234 58.000 0.138 0.000 1.326 216 F CB -1.092 38.062 39.000 0.257 0.000 1.027 216 F HN 0.027 nan 8.300 nan 0.000 0.497 217 R N -0.928 119.449 120.500 -0.204 0.000 2.307 217 R HA -0.006 4.342 4.340 0.013 0.000 0.199 217 R C 1.628 177.845 176.300 -0.138 0.000 1.000 217 R CA 1.137 56.954 56.100 -0.472 0.000 1.023 217 R CB -0.230 29.552 30.300 -0.864 0.000 0.908 217 R HN 0.205 nan 8.270 nan 0.000 0.473 218 T N -0.028 114.534 114.554 0.012 0.000 3.056 218 T HA 0.168 4.526 4.350 0.013 0.000 0.241 218 T C 1.425 176.188 174.700 0.106 0.000 1.006 218 T CA 0.391 62.528 62.100 0.061 0.000 1.115 218 T CB 0.369 69.373 68.868 0.227 0.000 0.939 218 T HN 0.067 nan 8.240 nan 0.000 0.462 219 L N 0.642 121.996 121.223 0.219 0.000 2.693 219 L HA 0.454 4.802 4.340 0.013 0.000 0.235 219 L C 0.974 178.077 176.870 0.388 0.000 1.127 219 L CA -0.335 54.680 54.840 0.292 0.000 0.914 219 L CB 0.062 42.269 42.059 0.247 0.000 1.193 219 L HN 0.404 nan 8.230 nan 0.000 0.502 220 G N 0.426 109.429 108.800 0.338 0.000 2.721 220 G HA2 -0.191 3.777 3.960 0.013 0.000 0.686 220 G HA3 -0.191 3.777 3.960 0.013 0.000 0.686 220 G C -0.267 174.771 174.900 0.230 0.000 1.236 220 G CA -0.819 44.453 45.100 0.285 0.000 0.786 220 G HN -0.053 nan 8.290 nan 0.000 0.616 221 T N 4.617 119.218 114.554 0.077 0.000 2.853 221 T HA 0.480 4.837 4.350 0.013 0.000 0.298 221 T C -1.468 173.011 174.700 -0.369 0.000 0.978 221 T CA 0.172 62.059 62.100 -0.356 0.000 1.152 221 T CB 1.150 69.877 68.868 -0.236 0.000 0.914 221 T HN 0.637 nan 8.240 nan 0.000 0.539 222 P HA 0.332 nan 4.420 nan 0.000 0.279 222 P C -0.892 176.286 177.300 -0.203 0.000 1.239 222 P CA -0.539 62.291 63.100 -0.449 0.000 0.789 222 P CB 0.883 32.178 31.700 -0.674 0.000 0.933 223 D N 0.432 120.770 120.400 -0.103 0.000 2.621 223 D HA 0.171 4.818 4.640 0.013 0.000 0.255 223 D C 0.898 177.160 176.300 -0.063 0.000 1.122 223 D CA -0.616 53.331 54.000 -0.089 0.000 1.096 223 D CB 0.353 41.124 40.800 -0.049 0.000 1.282 223 D HN 0.118 nan 8.370 nan 0.000 0.619 224 E N -0.486 119.663 120.200 -0.086 0.000 2.204 224 E HA -0.069 4.289 4.350 0.013 0.000 0.195 224 E C 2.039 178.649 176.600 0.016 0.000 0.990 224 E CA 0.660 57.023 56.400 -0.062 0.000 0.821 224 E CB -0.182 29.469 29.700 -0.082 0.000 0.750 224 E HN 0.368 nan 8.360 nan 0.000 0.477 225 V N 0.855 120.784 119.914 0.025 0.000 2.270 225 V HA -0.176 3.952 4.120 0.013 0.000 0.245 225 V C 2.467 178.623 176.094 0.104 0.000 1.043 225 V CA 1.664 63.997 62.300 0.054 0.000 1.014 225 V CB -0.651 31.196 31.823 0.039 0.000 0.645 225 V HN 0.144 nan 8.190 nan 0.000 0.447 226 V N -1.696 118.290 119.914 0.120 0.000 2.591 226 V HA -0.040 4.088 4.120 0.013 0.000 0.249 226 V C 0.472 176.752 176.094 0.310 0.000 1.053 226 V CA 1.066 63.477 62.300 0.185 0.000 1.068 226 V CB 0.323 32.240 31.823 0.157 0.000 0.689 226 V HN 0.716 nan 8.190 nan 0.000 0.462 227 W N 2.438 123.763 121.300 0.040 0.000 2.451 227 W HA 0.529 5.196 4.660 0.011 0.000 0.285 227 W C -3.175 173.342 176.519 -0.005 0.000 1.024 227 W CA -3.385 53.991 57.345 0.052 0.000 1.421 227 W CB 0.741 30.228 29.460 0.044 0.000 1.319 227 W HN 0.099 nan 8.180 nan 0.000 0.366 228 P HA 0.269 nan 4.420 nan 0.000 0.267 228 P C 0.816 178.087 177.300 -0.049 0.000 1.205 228 P CA 1.898 65.041 63.100 0.071 0.000 0.765 228 P CB 0.834 32.593 31.700 0.098 0.000 0.828 229 G N 1.692 110.386 108.800 -0.176 0.000 2.157 229 G HA2 -0.293 3.674 3.960 0.013 0.000 0.239 229 G HA3 -0.293 3.674 3.960 0.013 0.000 0.239 229 G C 0.792 175.399 174.900 -0.488 0.000 0.982 229 G CA 0.234 45.180 45.100 -0.258 0.000 0.650 229 G HN 0.408 nan 8.290 nan 0.000 0.527 230 V N -0.519 118.978 119.914 -0.694 0.000 2.295 230 V HA -0.111 4.017 4.120 0.013 0.000 0.246 230 V C 3.042 178.617 176.094 -0.865 0.000 1.049 230 V CA 3.105 64.853 62.300 -0.920 0.000 1.024 230 V CB -1.850 29.475 31.823 -0.831 0.000 0.648 230 V HN 1.033 nan 8.190 nan 0.000 0.447 231 T N -2.604 111.406 114.554 -0.907 0.000 2.977 231 T HA -0.102 4.255 4.350 0.013 0.000 0.271 231 T C 1.702 176.120 174.700 -0.470 0.000 1.105 231 T CA 1.615 63.083 62.100 -1.054 0.000 1.116 231 T CB -0.457 68.036 68.868 -0.625 0.000 0.878 231 T HN 0.437 nan 8.240 nan 0.000 0.509 232 S N 0.519 116.011 115.700 -0.347 0.000 2.556 232 S HA 0.417 4.895 4.470 0.013 0.000 0.216 232 S C 0.573 175.086 174.600 -0.144 0.000 0.970 232 S CA -0.359 57.728 58.200 -0.190 0.000 0.912 232 S CB -0.369 62.739 63.200 -0.154 0.000 0.790 232 S HN 0.543 nan 8.310 nan 0.000 0.504 233 M N 2.015 121.513 119.600 -0.170 0.000 2.228 233 M HA 0.175 4.663 4.480 0.013 0.000 0.351 233 M C -1.663 174.633 176.300 -0.007 0.000 1.233 233 M CA -1.906 53.339 55.300 -0.092 0.000 1.129 233 M CB 0.336 32.860 32.600 -0.127 0.000 1.604 233 M HN -0.133 nan 8.290 nan 0.000 0.457 234 P HA -0.185 nan 4.420 nan 0.000 0.216 234 P C 0.196 177.496 177.300 0.001 0.000 1.153 234 P CA 1.426 64.510 63.100 -0.026 0.000 0.858 234 P CB 0.163 31.830 31.700 -0.055 0.000 0.789 235 D N -3.225 117.199 120.400 0.040 0.000 2.368 235 D HA 0.029 4.677 4.640 0.013 0.000 0.218 235 D C 0.104 176.464 176.300 0.099 0.000 1.112 235 D CA -0.222 53.817 54.000 0.066 0.000 0.834 235 D CB -0.296 40.560 40.800 0.094 0.000 0.953 235 D HN 0.218 nan 8.370 nan 0.000 0.505 236 Y N 2.140 122.417 120.300 -0.038 0.000 2.359 236 Y HA 0.130 4.687 4.550 0.012 0.000 0.330 236 Y C -0.010 175.647 175.900 -0.406 0.000 1.143 236 Y CA -0.005 58.009 58.100 -0.142 0.000 1.318 236 Y CB 0.508 38.898 38.460 -0.117 0.000 1.234 236 Y HN -0.390 nan 8.280 nan 0.000 0.522 237 K N 8.362 127.748 120.400 -1.690 0.000 2.376 237 K HA 0.252 4.580 4.320 0.013 0.000 0.257 237 K C -2.226 173.619 176.600 -1.258 0.000 0.939 237 K CA -2.093 53.473 56.287 -1.201 0.000 0.809 237 K CB 1.746 33.666 32.500 -0.966 0.000 1.121 237 K HN 0.421 nan 8.250 nan 0.000 0.425 238 P HA -0.124 nan 4.420 nan 0.000 0.228 238 P C 0.733 177.920 177.300 -0.189 0.000 1.151 238 P CA 0.950 63.941 63.100 -0.182 0.000 0.770 238 P CB 0.284 31.961 31.700 -0.039 0.000 0.786 239 S N -2.274 113.280 115.700 -0.244 0.000 2.593 239 S HA 0.065 4.543 4.470 0.013 0.000 0.217 239 S C 0.616 175.214 174.600 -0.002 0.000 0.966 239 S CA -0.585 57.550 58.200 -0.108 0.000 0.914 239 S CB -0.952 62.206 63.200 -0.069 0.000 0.776 239 S HN -0.207 nan 8.310 nan 0.000 0.523 240 F N 3.835 123.705 119.950 -0.133 0.000 2.623 240 F HA 0.310 4.844 4.527 0.012 0.000 0.383 240 F C -2.058 173.586 175.800 -0.261 0.000 1.077 240 F CA -2.486 55.464 58.000 -0.084 0.000 1.268 240 F CB -0.641 38.334 39.000 -0.043 0.000 1.053 240 F HN 0.095 nan 8.300 nan 0.000 0.571 241 P HA 0.076 nan 4.420 nan 0.000 0.269 241 P C -0.977 175.889 177.300 -0.724 0.000 1.209 241 P CA -0.151 62.485 63.100 -0.773 0.000 0.776 241 P CB 0.435 31.180 31.700 -1.592 0.000 0.876 242 K N 2.491 122.553 120.400 -0.564 0.000 2.354 242 K HA 0.235 4.563 4.320 0.013 0.000 0.257 242 K C -0.638 175.801 176.600 -0.268 0.000 1.062 242 K CA -0.275 55.831 56.287 -0.302 0.000 0.971 242 K CB 0.552 32.955 32.500 -0.161 0.000 1.305 242 K HN 0.470 nan 8.250 nan 0.000 0.449 243 W N 1.859 123.129 121.300 -0.049 0.000 2.365 243 W HA 0.367 5.034 4.660 0.012 0.000 0.316 243 W C 0.569 177.090 176.519 0.003 0.000 1.164 243 W CA -1.193 56.141 57.345 -0.018 0.000 1.204 243 W CB 1.005 30.467 29.460 0.003 0.000 1.213 243 W HN 0.497 nan 8.180 nan 0.000 0.539 244 A N 3.794 126.751 122.820 0.228 0.000 2.466 244 A HA 0.192 4.520 4.320 0.013 0.000 0.238 244 A C 0.387 178.071 177.584 0.167 0.000 1.074 244 A CA -0.170 51.957 52.037 0.150 0.000 0.774 244 A CB 0.198 19.262 19.000 0.108 0.000 1.015 244 A HN 0.690 nan 8.150 nan 0.000 0.498 245 R N 1.484 122.068 120.500 0.139 0.000 2.308 245 R HA 0.206 4.554 4.340 0.013 0.000 0.305 245 R C -0.378 175.987 176.300 0.109 0.000 1.053 245 R CA -0.190 55.998 56.100 0.147 0.000 0.957 245 R CB 0.388 30.785 30.300 0.162 0.000 1.022 245 R HN 0.849 nan 8.270 nan 0.000 0.461 246 Q N 2.337 122.188 119.800 0.085 0.000 2.304 246 Q HA -0.028 4.320 4.340 0.013 0.000 0.260 246 Q C -0.710 175.324 176.000 0.055 0.000 0.965 246 Q CA -0.156 55.669 55.803 0.036 0.000 0.898 246 Q CB 0.960 29.680 28.738 -0.030 0.000 1.196 246 Q HN 0.561 nan 8.270 nan 0.000 0.402 247 D N 2.616 123.046 120.400 0.049 0.000 3.167 247 D HA -0.214 4.434 4.640 0.013 0.000 0.232 247 D C 0.085 176.421 176.300 0.060 0.000 1.231 247 D CA 0.612 54.649 54.000 0.062 0.000 0.845 247 D CB 0.077 40.895 40.800 0.031 0.000 1.157 247 D HN 0.523 nan 8.370 nan 0.000 0.576 248 F N 2.742 122.676 119.950 -0.026 0.000 2.449 248 F HA -0.201 4.333 4.527 0.012 0.000 0.299 248 F C 2.456 178.214 175.800 -0.069 0.000 1.092 248 F CA 1.418 59.389 58.000 -0.049 0.000 1.446 248 F CB 0.036 39.005 39.000 -0.053 0.000 1.084 248 F HN 0.492 nan 8.300 nan 0.000 0.567 249 S N -1.073 114.670 115.700 0.072 0.000 2.453 249 S HA -0.103 4.374 4.470 0.013 0.000 0.231 249 S C 1.923 176.476 174.600 -0.078 0.000 1.005 249 S CA 0.447 58.653 58.200 0.009 0.000 0.949 249 S CB -0.226 62.986 63.200 0.019 0.000 0.774 249 S HN 0.184 nan 8.310 nan 0.000 0.510 250 K N 1.192 121.527 120.400 -0.109 0.000 2.305 250 K HA 0.267 4.595 4.320 0.013 0.000 0.199 250 K C 2.006 178.476 176.600 -0.216 0.000 1.047 250 K CA 0.508 56.714 56.287 -0.135 0.000 0.976 250 K CB -0.749 31.691 32.500 -0.100 0.000 0.765 250 K HN 0.361 nan 8.250 nan 0.000 0.474 251 V N 0.887 120.593 119.914 -0.347 0.000 2.295 251 V HA -0.132 3.995 4.120 0.013 0.000 0.246 251 V C 1.151 177.020 176.094 -0.375 0.000 1.049 251 V CA 1.210 63.234 62.300 -0.460 0.000 1.024 251 V CB -0.079 31.229 31.823 -0.858 0.000 0.648 251 V HN -0.094 nan 8.190 nan 0.000 0.447 252 V N 0.554 120.267 119.914 -0.334 0.000 2.383 252 V HA 0.262 4.390 4.120 0.013 0.000 0.264 252 V C -1.788 174.196 176.094 -0.183 0.000 1.001 252 V CA -0.904 61.236 62.300 -0.267 0.000 0.828 252 V CB 0.900 32.530 31.823 -0.321 0.000 1.069 252 V HN 0.310 nan 8.190 nan 0.000 0.451 253 P HA -0.092 nan 4.420 nan 0.000 0.217 253 P C -1.239 176.015 177.300 -0.076 0.000 1.151 253 P CA 1.558 64.598 63.100 -0.100 0.000 0.849 253 P CB -0.609 31.038 31.700 -0.090 0.000 0.787 254 P HA 0.002 nan 4.420 nan 0.000 0.229 254 P C 0.238 177.516 177.300 -0.037 0.000 1.160 254 P CA 0.300 63.369 63.100 -0.051 0.000 0.777 254 P CB -0.124 31.545 31.700 -0.051 0.000 0.814 255 L N 2.393 123.577 121.223 -0.064 0.000 2.455 255 L HA 0.057 4.404 4.340 0.013 0.000 0.272 255 L C 0.740 177.610 176.870 0.000 0.000 1.174 255 L CA -0.091 54.721 54.840 -0.048 0.000 0.869 255 L CB -0.420 41.553 42.059 -0.145 0.000 1.130 255 L HN 0.085 nan 8.230 nan 0.000 0.474 256 D N 3.268 123.702 120.400 0.056 0.000 2.371 256 D HA -0.054 4.594 4.640 0.013 0.000 0.242 256 D C 0.619 176.958 176.300 0.065 0.000 1.218 256 D CA -0.409 53.633 54.000 0.071 0.000 0.945 256 D CB 0.594 41.462 40.800 0.113 0.000 1.137 256 D HN 0.693 nan 8.370 nan 0.000 0.464 257 E N -0.011 120.227 120.200 0.063 0.000 2.070 257 E HA -0.259 4.098 4.350 0.013 0.000 0.197 257 E C 1.008 177.657 176.600 0.081 0.000 1.004 257 E CA 1.555 57.989 56.400 0.058 0.000 0.805 257 E CB 0.078 29.807 29.700 0.049 0.000 0.744 257 E HN 0.375 nan 8.360 nan 0.000 0.451 258 D N -0.551 119.932 120.400 0.139 0.000 2.117 258 D HA -0.099 4.549 4.640 0.013 0.000 0.198 258 D C 1.820 178.199 176.300 0.132 0.000 0.982 258 D CA 1.252 55.394 54.000 0.236 0.000 0.828 258 D CB -0.692 40.293 40.800 0.308 0.000 0.967 258 D HN 0.374 nan 8.370 nan 0.000 0.464 259 G N 0.999 109.828 108.800 0.049 0.000 2.459 259 G HA2 -0.295 3.673 3.960 0.013 0.000 0.217 259 G HA3 -0.295 3.673 3.960 0.013 0.000 0.217 259 G C 1.705 176.468 174.900 -0.228 0.000 1.183 259 G CA 0.527 45.421 45.100 -0.343 0.000 0.776 259 G HN 0.216 nan 8.290 nan 0.000 0.552 260 R N 0.200 120.647 120.500 -0.089 0.000 2.096 260 R HA -0.107 4.241 4.340 0.013 0.000 0.240 260 R C 2.938 179.160 176.300 -0.131 0.000 1.139 260 R CA 1.545 57.626 56.100 -0.032 0.000 0.952 260 R CB -0.713 29.616 30.300 0.049 0.000 0.854 260 R HN 0.429 nan 8.270 nan 0.000 0.436 261 S N 0.977 116.628 115.700 -0.082 0.000 2.365 261 S HA -0.164 4.313 4.470 0.013 0.000 0.225 261 S C 1.937 176.445 174.600 -0.152 0.000 1.039 261 S CA 1.342 59.508 58.200 -0.056 0.000 1.033 261 S CB -0.226 63.065 63.200 0.151 0.000 0.887 261 S HN 0.240 nan 8.310 nan 0.000 0.447 262 L N 1.302 122.311 121.223 -0.356 0.000 2.017 262 L HA 0.070 4.418 4.340 0.013 0.000 0.208 262 L C 2.208 178.943 176.870 -0.225 0.000 1.073 262 L CA 1.833 56.339 54.840 -0.557 0.000 0.745 262 L CB -1.071 40.459 42.059 -0.882 0.000 0.894 262 L HN 0.467 nan 8.230 nan 0.000 0.432 263 L N -0.504 120.643 121.223 -0.126 0.000 2.083 263 L HA -0.168 4.179 4.340 0.013 0.000 0.209 263 L C 2.733 179.517 176.870 -0.144 0.000 1.083 263 L CA 2.104 56.924 54.840 -0.033 0.000 0.752 263 L CB -0.927 41.100 42.059 -0.052 0.000 0.899 263 L HN 0.620 nan 8.230 nan 0.000 0.433 264 S N -1.670 113.768 115.700 -0.436 0.000 2.402 264 S HA -0.225 4.253 4.470 0.013 0.000 0.229 264 S C 1.858 176.287 174.600 -0.286 0.000 1.021 264 S CA 1.146 58.901 58.200 -0.741 0.000 0.974 264 S CB -0.562 61.991 63.200 -1.079 0.000 0.800 264 S HN 0.685 nan 8.310 nan 0.000 0.484 265 Q N 0.075 119.792 119.800 -0.139 0.000 2.331 265 Q HA 0.236 4.584 4.340 0.013 0.000 0.203 265 Q C 2.078 178.108 176.000 0.051 0.000 0.944 265 Q CA 0.869 56.684 55.803 0.020 0.000 0.892 265 Q CB -0.236 28.527 28.738 0.040 0.000 0.983 265 Q HN 0.644 nan 8.270 nan 0.000 0.482 266 M N -0.207 119.396 119.600 0.006 0.000 2.419 266 M HA -0.029 4.459 4.480 0.013 0.000 0.264 266 M C 1.167 177.480 176.300 0.023 0.000 1.082 266 M CA 1.045 56.366 55.300 0.036 0.000 1.119 266 M CB 0.317 32.932 32.600 0.025 0.000 1.398 266 M HN 0.136 nan 8.290 nan 0.000 0.453 267 L N -1.422 119.774 121.223 -0.044 0.000 2.818 267 L HA 0.196 4.543 4.340 0.013 0.000 0.243 267 L C 0.316 177.229 176.870 0.072 0.000 1.185 267 L CA -0.381 54.372 54.840 -0.146 0.000 0.988 267 L CB -0.665 41.245 42.059 -0.249 0.000 1.292 267 L HN 0.194 nan 8.230 nan 0.000 0.519 268 H N -1.009 118.076 119.070 0.024 0.000 3.034 268 H HA -0.090 4.473 4.556 0.013 0.000 0.324 268 H C 0.807 176.137 175.328 0.004 0.000 1.015 268 H CA 0.448 56.504 56.048 0.013 0.000 1.429 268 H CB 0.641 30.402 29.762 -0.001 0.000 1.429 268 H HN 0.030 nan 8.280 nan 0.000 0.585 269 Y N 1.571 121.943 120.300 0.121 0.000 2.128 269 Y HA -0.209 4.348 4.550 0.012 0.000 0.284 269 Y C 1.338 176.704 175.900 -0.890 0.000 1.154 269 Y CA 1.811 59.776 58.100 -0.225 0.000 1.149 269 Y CB -0.099 38.311 38.460 -0.084 0.000 0.976 269 Y HN 0.667 nan 8.280 nan 0.000 0.505 270 D N 0.335 120.450 120.400 -0.474 0.000 2.338 270 D HA 0.063 4.711 4.640 0.013 0.000 0.255 270 D C -2.008 174.079 176.300 -0.355 0.000 1.237 270 D CA -2.226 51.307 54.000 -0.778 0.000 0.883 270 D CB 1.156 41.812 40.800 -0.239 0.000 1.087 270 D HN 0.001 nan 8.370 nan 0.000 0.485 271 P HA -0.149 nan 4.420 nan 0.000 0.217 271 P C 0.773 178.046 177.300 -0.046 0.000 1.148 271 P CA 0.880 63.934 63.100 -0.076 0.000 0.828 271 P CB 0.274 31.993 31.700 0.032 0.000 0.783 272 N N -0.818 117.861 118.700 -0.035 0.000 2.244 272 N HA -0.112 4.636 4.740 0.013 0.000 0.183 272 N C 1.357 176.810 175.510 -0.096 0.000 1.016 272 N CA 1.097 54.128 53.050 -0.032 0.000 0.866 272 N CB -0.377 38.115 38.487 0.010 0.000 0.980 272 N HN 0.158 nan 8.380 nan 0.000 0.430 273 K N 0.495 120.768 120.400 -0.212 0.000 2.356 273 K HA 0.087 4.415 4.320 0.013 0.000 0.195 273 K C 0.636 177.016 176.600 -0.367 0.000 1.037 273 K CA -0.084 55.970 56.287 -0.388 0.000 1.014 273 K CB 0.319 32.340 32.500 -0.797 0.000 0.815 273 K HN 0.151 nan 8.250 nan 0.000 0.507 274 R N 1.617 121.992 120.500 -0.208 0.000 2.489 274 R HA 0.109 4.456 4.340 0.013 0.000 0.287 274 R C 0.106 176.409 176.300 0.005 0.000 1.053 274 R CA -0.092 55.987 56.100 -0.035 0.000 1.036 274 R CB 0.177 30.508 30.300 0.052 0.000 0.966 274 R HN 0.052 nan 8.270 nan 0.000 0.432 275 I N 3.554 124.151 120.570 0.044 0.000 2.775 275 I HA -0.103 4.075 4.170 0.013 0.000 0.290 275 I C 0.365 176.532 176.117 0.084 0.000 1.203 275 I CA 0.568 61.906 61.300 0.064 0.000 1.433 275 I CB 0.703 38.752 38.000 0.083 0.000 1.354 275 I HN 0.797 nan 8.210 nan 0.000 0.579 276 S N 5.811 121.563 115.700 0.087 0.000 2.645 276 S HA 0.438 4.916 4.470 0.013 0.000 0.266 276 S C 1.012 175.687 174.600 0.126 0.000 1.258 276 S CA -0.226 58.041 58.200 0.111 0.000 0.990 276 S CB 1.657 64.915 63.200 0.098 0.000 0.967 276 S HN 0.787 nan 8.310 nan 0.000 0.556 277 A N 1.214 124.125 122.820 0.152 0.000 1.902 277 A HA -0.053 4.274 4.320 0.013 0.000 0.217 277 A C 2.198 179.825 177.584 0.071 0.000 1.181 277 A CA 1.488 53.584 52.037 0.099 0.000 0.623 277 A CB -0.922 18.119 19.000 0.068 0.000 0.818 277 A HN 0.894 nan 8.150 nan 0.000 0.443 278 K N -0.467 119.984 120.400 0.085 0.000 2.001 278 K HA -0.202 4.126 4.320 0.013 0.000 0.214 278 K C 2.259 178.909 176.600 0.084 0.000 1.050 278 K CA 1.540 57.868 56.287 0.069 0.000 0.934 278 K CB -0.351 32.194 32.500 0.076 0.000 0.718 278 K HN 0.417 nan 8.250 nan 0.000 0.443 279 A N 0.758 123.639 122.820 0.101 0.000 1.930 279 A HA -0.072 4.255 4.320 0.013 0.000 0.217 279 A C 2.218 179.908 177.584 0.176 0.000 1.175 279 A CA 1.781 53.892 52.037 0.122 0.000 0.627 279 A CB -0.544 18.520 19.000 0.106 0.000 0.815 279 A HN 0.459 nan 8.150 nan 0.000 0.443 280 A N -0.260 122.670 122.820 0.183 0.000 2.070 280 A HA 0.012 4.339 4.320 0.013 0.000 0.220 280 A C 2.010 179.842 177.584 0.414 0.000 1.159 280 A CA 1.245 53.443 52.037 0.268 0.000 0.656 280 A CB -0.579 18.546 19.000 0.208 0.000 0.800 280 A HN 0.488 nan 8.150 nan 0.000 0.453 281 L N -1.256 120.118 121.223 0.252 0.000 2.191 281 L HA -0.153 4.194 4.340 0.013 0.000 0.212 281 L C 2.444 179.602 176.870 0.480 0.000 1.103 281 L CA 0.981 55.963 54.840 0.236 0.000 0.769 281 L CB -0.248 41.782 42.059 -0.048 0.000 0.908 281 L HN 0.424 nan 8.230 nan 0.000 0.438 282 A N -2.485 120.556 122.820 0.368 0.000 2.423 282 A HA 0.032 4.360 4.320 0.013 0.000 0.246 282 A C 0.596 178.358 177.584 0.298 0.000 1.278 282 A CA -0.305 51.915 52.037 0.305 0.000 0.903 282 A CB -0.540 18.572 19.000 0.186 0.000 0.997 282 A HN 0.260 nan 8.150 nan 0.000 0.510 283 H N 0.888 120.144 119.070 0.310 0.000 2.764 283 H HA 0.138 4.702 4.556 0.013 0.000 0.341 283 H C -1.817 173.595 175.328 0.140 0.000 1.072 283 H CA -1.248 54.911 56.048 0.186 0.000 1.444 283 H CB 1.338 31.181 29.762 0.135 0.000 1.458 283 H HN 0.021 nan 8.280 nan 0.000 0.572 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 1.409 178.770 177.300 0.101 0.000 1.146 284 P CA 0.839 63.923 63.100 -0.027 0.000 0.813 284 P CB -0.207 31.414 31.700 -0.132 0.000 0.778 285 F N -0.238 119.772 119.950 0.100 0.000 2.147 285 F HA -0.201 4.334 4.527 0.013 0.000 0.301 285 F C 1.341 176.977 175.800 -0.273 0.000 1.084 285 F CA 1.534 59.442 58.000 -0.153 0.000 1.268 285 F CB -0.664 38.082 39.000 -0.425 0.000 1.009 285 F HN -0.163 nan 8.300 nan 0.000 0.486 286 F N 0.907 120.873 119.950 0.027 0.000 2.660 286 F HA 0.104 4.638 4.527 0.013 0.000 0.302 286 F C 2.194 177.852 175.800 -0.237 0.000 1.103 286 F CA 0.167 58.030 58.000 -0.228 0.000 1.340 286 F CB -1.305 37.603 39.000 -0.153 0.000 1.048 286 F HN 0.171 nan 8.300 nan 0.000 0.551 287 Q N 0.730 120.521 119.800 -0.015 0.000 2.135 287 Q HA -0.220 4.127 4.340 0.013 0.000 0.204 287 Q C 0.455 176.405 176.000 -0.083 0.000 0.981 287 Q CA 2.094 57.877 55.803 -0.034 0.000 0.856 287 Q CB -0.678 28.047 28.738 -0.022 0.000 0.902 287 Q HN 0.409 nan 8.270 nan 0.000 0.425 288 D N 0.592 120.917 120.400 -0.124 0.000 2.427 288 D HA 0.108 4.755 4.640 0.013 0.000 0.224 288 D C 0.062 176.265 176.300 -0.163 0.000 1.157 288 D CA -0.466 53.458 54.000 -0.127 0.000 0.828 288 D CB 0.206 40.939 40.800 -0.112 0.000 0.974 288 D HN 0.105 nan 8.370 nan 0.000 0.498 289 V N 1.633 121.416 119.914 -0.218 0.000 2.585 289 V HA 0.306 4.434 4.120 0.013 0.000 0.296 289 V C 0.369 176.332 176.094 -0.219 0.000 1.035 289 V CA 0.540 62.677 62.300 -0.271 0.000 1.084 289 V CB 0.603 32.126 31.823 -0.499 0.000 0.953 289 V HN 0.546 nan 8.190 nan 0.000 0.483 290 T N 3.370 117.830 114.554 -0.157 0.000 2.807 290 T HA 0.513 4.870 4.350 0.013 0.000 0.277 290 T C -0.391 174.264 174.700 -0.074 0.000 1.006 290 T CA -0.899 61.139 62.100 -0.103 0.000 1.006 290 T CB 1.566 70.387 68.868 -0.078 0.000 1.274 290 T HN 0.661 nan 8.240 nan 0.000 0.569 291 K N 1.938 122.315 120.400 -0.039 0.000 2.679 291 K HA 0.362 4.689 4.320 0.013 0.000 0.188 291 K C -2.449 174.143 176.600 -0.014 0.000 1.055 291 K CA -1.577 54.704 56.287 -0.010 0.000 1.006 291 K CB 0.412 32.925 32.500 0.022 0.000 1.317 291 K HN 0.464 nan 8.250 nan 0.000 0.584 292 P HA 0.069 nan 4.420 nan 0.000 0.276 292 P C -0.090 177.202 177.300 -0.013 0.000 1.244 292 P CA -0.553 62.532 63.100 -0.026 0.000 0.801 292 P CB 1.075 32.751 31.700 -0.040 0.000 1.006 293 V N 2.938 122.853 119.914 0.002 0.000 2.843 293 V HA 0.065 4.193 4.120 0.013 0.000 0.305 293 V C -1.732 174.383 176.094 0.035 0.000 1.065 293 V CA -0.909 61.399 62.300 0.012 0.000 1.116 293 V CB -0.403 31.425 31.823 0.010 0.000 0.968 293 V HN 0.645 nan 8.190 nan 0.000 0.487 294 P HA 0.015 nan 4.420 nan 0.000 0.266 294 P C 0.468 177.898 177.300 0.217 0.000 1.193 294 P CA 0.152 63.333 63.100 0.135 0.000 0.770 294 P CB 0.219 31.933 31.700 0.023 0.000 0.836 295 H N 2.185 121.360 119.070 0.176 0.000 2.547 295 H HA 0.168 4.732 4.556 0.013 0.000 0.266 295 H C -0.067 175.328 175.328 0.112 0.000 0.988 295 H CA 0.437 56.551 56.048 0.109 0.000 1.147 295 H CB -0.287 29.520 29.762 0.076 0.000 1.365 295 H HN 0.230 nan 8.280 nan 0.000 0.589 296 L N 0.808 121.923 121.223 -0.179 0.000 2.341 296 L HA 0.442 4.789 4.340 0.013 0.000 0.267 296 L C 0.457 177.333 176.870 0.010 0.000 1.009 296 L CA -1.133 53.617 54.840 -0.149 0.000 0.819 296 L CB 2.702 44.612 42.059 -0.249 0.000 1.323 296 L HN -0.085 nan 8.230 nan 0.000 0.425 297 R N 1.641 122.139 120.500 -0.004 0.000 2.347 297 R HA 0.414 4.762 4.340 0.013 0.000 0.304 297 R C -0.550 175.774 176.300 0.041 0.000 1.072 297 R CA -0.226 55.881 56.100 0.012 0.000 0.980 297 R CB 0.496 30.799 30.300 0.005 0.000 0.986 297 R HN 0.483 nan 8.270 nan 0.000 0.448 298 L N 0.000 121.246 121.223 0.039 0.000 2.949 298 L HA 0.000 4.348 4.340 0.013 0.000 0.249 298 L CA 0.000 54.886 54.840 0.076 0.000 0.813 298 L CB 0.000 42.084 42.059 0.042 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502