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 1wf4_1_k DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.556 177.584 -0.046 0.000 1.274 3 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 3 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 4 K N 0.473 120.848 120.400 -0.042 0.000 2.520 4 K HA 0.722 5.042 4.320 0.000 0.000 0.256 4 K C -0.249 176.321 176.600 -0.050 0.000 1.033 4 K CA -0.527 55.724 56.287 -0.059 0.000 1.007 4 K CB 1.248 33.718 32.500 -0.050 0.000 1.330 4 K HN 0.958 nan 8.250 nan 0.000 0.507 5 I N 0.880 121.416 120.570 -0.057 0.000 2.622 5 I HA 0.179 4.349 4.170 0.000 0.000 0.283 5 I C -1.511 174.574 176.117 -0.053 0.000 1.202 5 I CA -0.489 60.788 61.300 -0.038 0.000 1.075 5 I CB 0.687 38.664 38.000 -0.040 0.000 1.274 5 I HN 0.354 nan 8.210 nan 0.000 0.450 6 L N 7.150 128.353 121.223 -0.033 0.000 2.418 6 L HA 0.638 4.978 4.340 0.000 0.000 0.265 6 L C -0.644 176.171 176.870 -0.092 0.000 1.143 6 L CA -0.651 54.119 54.840 -0.117 0.000 0.809 6 L CB 1.567 43.607 42.059 -0.033 0.000 1.124 6 L HN 0.349 nan 8.230 nan 0.000 0.456 7 V N 2.238 121.969 119.914 -0.305 0.000 2.752 7 V HA 0.406 4.526 4.120 0.000 0.000 0.302 7 V C -0.746 175.171 176.094 -0.295 0.000 1.133 7 V CA -0.548 61.682 62.300 -0.116 0.000 0.919 7 V CB 1.697 33.484 31.823 -0.061 0.000 1.026 7 V HN 0.423 nan 8.190 nan 0.000 0.429 8 F N 0.598 120.550 119.950 0.003 0.000 2.629 8 F HA 0.619 5.146 4.527 0.000 0.000 0.386 8 F C 1.236 177.038 175.800 0.003 0.000 1.135 8 F CA -0.665 57.337 58.000 0.002 0.000 1.116 8 F CB 0.262 39.263 39.000 0.001 0.000 1.426 8 F HN 0.588 nan 8.300 nan 0.000 0.501 9 D N 0.180 120.723 120.400 0.238 0.000 3.470 9 D HA -0.337 4.303 4.640 0.000 0.000 0.175 9 D C 1.407 177.754 176.300 0.078 0.000 1.216 9 D CA 1.628 55.702 54.000 0.123 0.000 0.889 9 D CB -0.598 40.263 40.800 0.101 0.000 0.506 9 D HN 0.769 nan 8.370 nan 0.000 0.500 10 E N 0.730 120.965 120.200 0.059 0.000 2.171 10 E HA -0.214 4.136 4.350 0.000 0.000 0.197 10 E C 2.105 178.729 176.600 0.041 0.000 0.997 10 E CA 1.411 57.835 56.400 0.041 0.000 0.810 10 E CB -0.225 29.494 29.700 0.032 0.000 0.738 10 E HN 0.434 nan 8.360 nan 0.000 0.467 11 A N 1.217 124.071 122.820 0.056 0.000 1.884 11 A HA -0.265 4.055 4.320 0.000 0.000 0.219 11 A C 2.366 179.972 177.584 0.037 0.000 1.197 11 A CA 2.344 54.413 52.037 0.052 0.000 0.637 11 A CB -0.940 18.108 19.000 0.079 0.000 0.827 11 A HN 0.412 nan 8.150 nan 0.000 0.450 12 A N -0.506 122.335 122.820 0.035 0.000 1.845 12 A HA -0.154 4.166 4.320 0.000 0.000 0.215 12 A C 2.206 179.794 177.584 0.006 0.000 1.195 12 A CA 1.604 53.643 52.037 0.005 0.000 0.616 12 A CB -0.599 18.388 19.000 -0.021 0.000 0.832 12 A HN 0.544 nan 8.150 nan 0.000 0.443 13 R N -0.950 119.558 120.500 0.013 0.000 2.133 13 R HA -0.149 4.191 4.340 0.000 0.000 0.247 13 R C 2.343 178.650 176.300 0.011 0.000 1.151 13 R CA 1.531 57.638 56.100 0.011 0.000 0.971 13 R CB -0.325 29.984 30.300 0.015 0.000 0.866 13 R HN 0.333 nan 8.270 nan 0.000 0.447 14 R N 0.237 120.746 120.500 0.015 0.000 2.092 14 R HA -0.001 4.340 4.340 0.000 0.000 0.231 14 R C 2.202 178.508 176.300 0.011 0.000 1.119 14 R CA 1.372 57.480 56.100 0.013 0.000 0.970 14 R CB -0.749 29.561 30.300 0.016 0.000 0.864 14 R HN 0.263 nan 8.270 nan 0.000 0.440 15 A N 1.486 124.312 122.820 0.011 0.000 1.858 15 A HA -0.128 4.192 4.320 0.000 0.000 0.216 15 A C 2.414 180.002 177.584 0.007 0.000 1.190 15 A CA 1.203 53.246 52.037 0.010 0.000 0.617 15 A CB -0.730 18.276 19.000 0.010 0.000 0.827 15 A HN 0.182 nan 8.150 nan 0.000 0.443 16 L N -0.716 120.509 121.223 0.004 0.000 1.990 16 L HA -0.280 4.060 4.340 0.000 0.000 0.213 16 L C 2.735 179.607 176.870 0.003 0.000 1.072 16 L CA 2.126 56.968 54.840 0.002 0.000 0.755 16 L CB -0.685 41.373 42.059 -0.000 0.000 0.889 16 L HN 0.670 nan 8.230 nan 0.000 0.432 17 E N 0.456 120.659 120.200 0.004 0.000 2.097 17 E HA -0.287 4.063 4.350 0.000 0.000 0.196 17 E C 2.327 178.929 176.600 0.004 0.000 1.000 17 E CA 1.460 57.863 56.400 0.005 0.000 0.804 17 E CB 0.008 29.712 29.700 0.006 0.000 0.740 17 E HN 0.348 nan 8.360 nan 0.000 0.454 18 R N -0.368 120.134 120.500 0.004 0.000 2.096 18 R HA -0.142 4.198 4.340 0.000 0.000 0.240 18 R C 2.526 178.827 176.300 0.001 0.000 1.139 18 R CA 1.357 57.459 56.100 0.003 0.000 0.952 18 R CB -0.594 29.708 30.300 0.004 0.000 0.854 18 R HN 0.337 nan 8.270 nan 0.000 0.436 19 G N 0.308 109.109 108.800 0.001 0.000 2.453 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 19 G C 1.471 176.370 174.900 -0.001 0.000 1.201 19 G CA 0.909 46.008 45.100 -0.001 0.000 0.784 19 G HN 0.147 nan 8.290 nan 0.000 0.545 20 V N 1.776 121.691 119.914 0.000 0.000 2.277 20 V HA -0.302 3.818 4.120 0.000 0.000 0.253 20 V C 2.694 178.788 176.094 0.001 0.000 1.067 20 V CA 2.173 64.473 62.300 0.001 0.000 1.047 20 V CB -0.492 31.332 31.823 0.002 0.000 0.649 20 V HN 0.387 nan 8.190 nan 0.000 0.447 21 N N -0.061 118.639 118.700 0.001 0.000 2.188 21 N HA -0.093 4.647 4.740 0.000 0.000 0.184 21 N C 1.945 177.455 175.510 -0.000 0.000 1.018 21 N CA 1.516 54.567 53.050 0.001 0.000 0.858 21 N CB -0.377 38.111 38.487 0.002 0.000 0.989 21 N HN 0.517 nan 8.380 nan 0.000 0.426 22 A N 1.215 124.034 122.820 -0.002 0.000 1.873 22 A HA -0.144 4.176 4.320 0.000 0.000 0.218 22 A C 2.550 180.132 177.584 -0.004 0.000 1.193 22 A CA 1.723 53.758 52.037 -0.004 0.000 0.629 22 A CB -0.933 18.064 19.000 -0.006 0.000 0.826 22 A HN 0.095 nan 8.150 nan 0.000 0.447 23 V N -0.278 119.634 119.914 -0.003 0.000 2.216 23 V HA -0.221 3.899 4.120 0.000 0.000 0.243 23 V C 3.075 179.168 176.094 -0.001 0.000 1.044 23 V CA 2.077 64.376 62.300 -0.003 0.000 0.995 23 V CB -1.570 30.252 31.823 -0.002 0.000 0.633 23 V HN 0.664 nan 8.190 nan 0.000 0.446 24 A N 0.751 123.571 122.820 0.000 0.000 1.929 24 A HA -0.350 3.970 4.320 0.000 0.000 0.221 24 A C 2.008 179.594 177.584 0.002 0.000 1.211 24 A CA 2.632 54.670 52.037 0.001 0.000 0.657 24 A CB -0.965 18.036 19.000 0.002 0.000 0.827 24 A HN 0.659 nan 8.150 nan 0.000 0.462 25 N N -0.176 118.525 118.700 0.001 0.000 2.309 25 N HA -0.042 4.698 4.740 0.000 0.000 0.182 25 N C 1.779 177.290 175.510 0.001 0.000 1.018 25 N CA 1.388 54.439 53.050 0.002 0.000 0.876 25 N CB -0.447 38.041 38.487 0.001 0.000 0.972 25 N HN 0.556 nan 8.380 nan 0.000 0.434 26 A N 0.423 123.243 122.820 -0.001 0.000 1.935 26 A HA 0.042 4.362 4.320 0.000 0.000 0.214 26 A C 2.467 180.051 177.584 -0.001 0.000 1.178 26 A CA 0.661 52.697 52.037 -0.002 0.000 0.640 26 A CB -0.369 18.628 19.000 -0.004 0.000 0.825 26 A HN 0.066 nan 8.150 nan 0.000 0.447 27 V N 1.517 121.431 119.914 0.000 0.000 2.283 27 V HA -0.251 3.869 4.120 0.000 0.000 0.243 27 V C 2.510 178.606 176.094 0.002 0.000 1.039 27 V CA 2.197 64.497 62.300 0.001 0.000 1.016 27 V CB -0.752 31.071 31.823 0.001 0.000 0.650 27 V HN 0.825 nan 8.190 nan 0.000 0.449 28 K N 1.712 122.114 120.400 0.003 0.000 2.360 28 K HA -0.140 4.180 4.320 0.000 0.000 0.201 28 K C 1.700 178.304 176.600 0.007 0.000 1.046 28 K CA 1.804 58.094 56.287 0.005 0.000 0.940 28 K CB -0.853 31.650 32.500 0.006 0.000 0.748 28 K HN 0.522 nan 8.250 nan 0.000 0.465 29 V N -0.192 119.726 119.914 0.006 0.000 3.444 29 V HA -0.055 4.065 4.120 0.000 0.000 0.271 29 V C 1.695 177.794 176.094 0.008 0.000 1.188 29 V CA 1.437 63.742 62.300 0.009 0.000 1.168 29 V CB -0.971 30.856 31.823 0.007 0.000 0.810 29 V HN 0.576 nan 8.190 nan 0.000 0.500 30 T N -3.048 111.509 114.554 0.005 0.000 2.985 30 T HA 0.323 4.673 4.350 0.000 0.000 0.254 30 T C 0.494 175.195 174.700 0.002 0.000 1.021 30 T CA -0.129 61.973 62.100 0.003 0.000 0.957 30 T CB -0.022 68.847 68.868 0.001 0.000 1.047 30 T HN 0.356 nan 8.240 nan 0.000 0.511 31 L N 2.934 124.159 121.223 0.002 0.000 2.525 31 L HA 0.464 4.804 4.340 0.000 0.000 0.278 31 L C 0.893 177.759 176.870 -0.006 0.000 1.218 31 L CA 2.059 56.898 54.840 -0.001 0.000 0.878 31 L CB -0.562 41.497 42.059 0.000 0.000 1.127 31 L HN 0.783 nan 8.230 nan 0.000 0.492 32 G N 3.624 112.415 108.800 -0.015 0.000 2.712 32 G HA2 -0.171 3.789 3.960 0.000 0.000 0.683 32 G HA3 -0.171 3.789 3.960 0.000 0.000 0.683 32 G C -1.846 173.034 174.900 -0.034 0.000 1.320 32 G CA -0.434 44.648 45.100 -0.029 0.000 0.847 32 G HN 0.541 nan 8.290 nan 0.000 0.553 33 P HA -0.008 nan 4.420 nan 0.000 0.221 33 P C 1.116 178.392 177.300 -0.039 0.000 1.145 33 P CA 1.106 64.171 63.100 -0.059 0.000 0.795 33 P CB 0.110 31.749 31.700 -0.102 0.000 0.775 34 R N -0.830 119.654 120.500 -0.026 0.000 2.734 34 R HA 0.310 4.650 4.340 0.000 0.000 0.395 34 R C 0.619 176.924 176.300 0.009 0.000 1.096 34 R CA -0.358 55.741 56.100 -0.002 0.000 1.071 34 R CB -0.061 30.249 30.300 0.016 0.000 1.348 34 R HN 0.042 nan 8.270 nan 0.000 0.600 35 G N 1.373 110.174 108.800 0.002 0.000 2.568 35 G HA2 -0.028 3.932 3.960 0.000 0.000 0.231 35 G HA3 -0.028 3.932 3.960 0.000 0.000 0.231 35 G C 0.295 175.200 174.900 0.009 0.000 1.261 35 G CA -0.263 44.841 45.100 0.006 0.000 0.855 35 G HN 0.089 nan 8.290 nan 0.000 0.576 36 R N 0.497 121.003 120.500 0.011 0.000 2.546 36 R HA 0.151 4.491 4.340 0.000 0.000 0.266 36 R C 0.277 176.579 176.300 0.004 0.000 1.086 36 R CA -0.576 55.530 56.100 0.010 0.000 1.160 36 R CB 0.342 30.650 30.300 0.013 0.000 1.138 36 R HN 0.675 nan 8.270 nan 0.000 0.567 37 N N -0.556 118.145 118.700 0.002 0.000 2.488 37 N HA 0.201 4.941 4.740 0.000 0.000 0.274 37 N C -0.927 174.582 175.510 -0.003 0.000 1.111 37 N CA -0.307 52.742 53.050 -0.002 0.000 0.974 37 N CB 1.189 39.674 38.487 -0.003 0.000 1.089 37 N HN 0.062 nan 8.380 nan 0.000 0.465 38 V N 2.850 122.760 119.914 -0.005 0.000 2.487 38 V HA 0.278 4.398 4.120 0.000 0.000 0.298 38 V C -0.135 175.954 176.094 -0.009 0.000 1.028 38 V CA -0.788 61.508 62.300 -0.006 0.000 0.860 38 V CB 1.812 33.631 31.823 -0.006 0.000 0.991 38 V HN 0.327 nan 8.190 nan 0.000 0.427 39 V N 6.636 126.545 119.914 -0.008 0.000 2.407 39 V HA 0.476 4.596 4.120 0.000 0.000 0.278 39 V C -0.435 175.653 176.094 -0.010 0.000 1.037 39 V CA -0.400 61.894 62.300 -0.010 0.000 0.900 39 V CB 1.372 33.189 31.823 -0.009 0.000 0.983 39 V HN 0.577 nan 8.190 nan 0.000 0.459 40 L N 5.060 126.276 121.223 -0.011 0.000 2.362 40 L HA 0.524 4.864 4.340 0.000 0.000 0.275 40 L C 0.001 176.865 176.870 -0.009 0.000 0.998 40 L CA -0.339 54.494 54.840 -0.011 0.000 0.820 40 L CB 1.874 43.927 42.059 -0.011 0.000 1.270 40 L HN 0.819 nan 8.230 nan 0.000 0.415 41 E N 3.138 123.331 120.200 -0.011 0.000 2.216 41 E HA 0.488 4.838 4.350 0.000 0.000 0.279 41 E C -1.056 175.542 176.600 -0.004 0.000 0.997 41 E CA -0.968 55.426 56.400 -0.010 0.000 0.817 41 E CB 1.363 31.052 29.700 -0.019 0.000 1.096 41 E HN 0.182 nan 8.360 nan 0.000 0.393 42 K N 3.373 123.778 120.400 0.008 0.000 2.156 42 K HA 0.185 4.505 4.320 0.000 0.000 0.271 42 K C 0.535 177.150 176.600 0.025 0.000 0.995 42 K CA -0.579 55.729 56.287 0.035 0.000 0.890 42 K CB 1.434 33.969 32.500 0.059 0.000 1.073 42 K HN 0.569 nan 8.250 nan 0.000 0.454 43 K N 1.180 121.594 120.400 0.023 0.000 2.059 43 K HA -0.184 4.136 4.320 0.000 0.000 0.212 43 K C 1.394 177.814 176.600 -0.301 0.000 1.050 43 K CA 1.949 58.144 56.287 -0.153 0.000 0.927 43 K CB -0.140 32.242 32.500 -0.198 0.000 0.714 43 K HN 0.356 nan 8.250 nan 0.000 0.447 44 F N 0.036 119.976 119.950 -0.017 0.000 2.387 44 F HA 0.180 4.707 4.527 0.000 0.000 0.278 44 F C 1.813 177.605 175.800 -0.015 0.000 1.010 44 F CA 0.003 57.994 58.000 -0.015 0.000 1.236 44 F CB -1.120 37.871 39.000 -0.015 0.000 1.137 44 F HN -0.053 nan 8.300 nan 0.000 0.604 45 G N 0.519 109.444 108.800 0.207 0.000 2.699 45 G HA2 0.309 4.269 3.960 0.000 0.000 0.246 45 G HA3 0.309 4.269 3.960 0.000 0.000 0.246 45 G C 0.219 175.151 174.900 0.053 0.000 1.219 45 G CA 0.018 45.176 45.100 0.097 0.000 0.866 45 G HN 0.376 nan 8.290 nan 0.000 0.572 46 S N 0.972 116.690 115.700 0.030 0.000 2.626 46 S HA 0.427 4.897 4.470 0.000 0.000 0.257 46 S C -1.859 172.745 174.600 0.007 0.000 1.288 46 S CA -0.815 57.393 58.200 0.012 0.000 0.980 46 S CB 0.980 64.184 63.200 0.007 0.000 0.975 46 S HN 0.629 nan 8.310 nan 0.000 0.577 47 P HA 0.238 nan 4.420 nan 0.000 0.271 47 P C -0.644 176.653 177.300 -0.005 0.000 1.233 47 P CA -0.126 62.971 63.100 -0.004 0.000 0.789 47 P CB 0.237 31.933 31.700 -0.008 0.000 0.951 48 T N 1.270 115.819 114.554 -0.008 0.000 2.908 48 T HA 0.665 5.015 4.350 0.000 0.000 0.290 48 T C 0.105 174.797 174.700 -0.014 0.000 1.034 48 T CA -0.515 61.577 62.100 -0.012 0.000 1.010 48 T CB 0.899 69.759 68.868 -0.014 0.000 1.068 48 T HN 0.439 nan 8.240 nan 0.000 0.481 49 I N -0.610 119.950 120.570 -0.017 0.000 2.545 49 I HA 0.850 5.020 4.170 0.000 0.000 0.292 49 I C -0.616 175.489 176.117 -0.020 0.000 1.040 49 I CA -0.535 60.755 61.300 -0.016 0.000 1.068 49 I CB 2.352 40.343 38.000 -0.014 0.000 1.251 49 I HN 0.495 nan 8.210 nan 0.000 0.424 50 T N 3.604 118.147 114.554 -0.018 0.000 2.742 50 T HA 0.555 4.905 4.350 0.000 0.000 0.282 50 T C 0.059 174.749 174.700 -0.015 0.000 1.025 50 T CA -0.774 61.313 62.100 -0.021 0.000 1.020 50 T CB 2.026 70.880 68.868 -0.022 0.000 1.317 50 T HN 0.734 nan 8.240 nan 0.000 0.538 51 K N -0.185 120.206 120.400 -0.015 0.000 2.617 51 K HA 0.143 4.463 4.320 0.000 0.000 0.184 51 K C -0.994 175.603 176.600 -0.005 0.000 1.295 51 K CA -0.172 56.110 56.287 -0.008 0.000 1.112 51 K CB 0.830 33.325 32.500 -0.008 0.000 1.069 51 K HN 0.490 nan 8.250 nan 0.000 0.570 52 D N 0.192 120.587 120.400 -0.008 0.000 2.329 52 D HA 0.149 4.789 4.640 0.000 0.000 0.232 52 D C 0.921 177.221 176.300 0.000 0.000 1.088 52 D CA -0.054 53.945 54.000 -0.001 0.000 0.835 52 D CB 1.753 42.548 40.800 -0.007 0.000 1.078 52 D HN 0.221 nan 8.370 nan 0.000 0.495 53 G N 2.881 111.684 108.800 0.005 0.000 2.459 53 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 53 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 53 G C 1.583 176.486 174.900 0.005 0.000 1.183 53 G CA 1.113 46.215 45.100 0.004 0.000 0.776 53 G HN 0.495 nan 8.290 nan 0.000 0.552 54 V N 0.881 120.802 119.914 0.010 0.000 2.392 54 V HA -0.201 3.919 4.120 0.000 0.000 0.249 54 V C 3.045 179.142 176.094 0.005 0.000 1.059 54 V CA 2.341 64.648 62.300 0.011 0.000 1.051 54 V CB -1.336 30.500 31.823 0.023 0.000 0.658 54 V HN 0.371 nan 8.190 nan 0.000 0.455 55 T N 0.488 115.041 114.554 -0.001 0.000 2.684 55 T HA -0.169 4.181 4.350 0.000 0.000 0.267 55 T C 1.986 176.680 174.700 -0.009 0.000 1.036 55 T CA 1.850 63.944 62.100 -0.011 0.000 1.148 55 T CB -0.308 68.545 68.868 -0.024 0.000 0.863 55 T HN 0.318 nan 8.240 nan 0.000 0.436 56 V N 1.798 121.707 119.914 -0.008 0.000 2.295 56 V HA -0.156 3.964 4.120 0.000 0.000 0.246 56 V C 2.932 179.023 176.094 -0.005 0.000 1.049 56 V CA 1.637 63.933 62.300 -0.007 0.000 1.024 56 V CB -1.352 30.468 31.823 -0.006 0.000 0.648 56 V HN 0.532 nan 8.190 nan 0.000 0.447 57 A N -0.175 122.643 122.820 -0.003 0.000 1.927 57 A HA -0.318 4.002 4.320 0.000 0.000 0.220 57 A C 2.290 179.872 177.584 -0.003 0.000 1.185 57 A CA 2.374 54.410 52.037 -0.002 0.000 0.639 57 A CB -0.548 18.452 19.000 0.001 0.000 0.820 57 A HN 0.567 nan 8.150 nan 0.000 0.451 58 K N -0.634 119.765 120.400 -0.002 0.000 2.063 58 K HA -0.137 4.183 4.320 0.000 0.000 0.208 58 K C 1.522 178.118 176.600 -0.006 0.000 1.048 58 K CA 1.362 57.648 56.287 -0.003 0.000 0.928 58 K CB -0.127 32.372 32.500 -0.002 0.000 0.713 58 K HN 0.387 nan 8.250 nan 0.000 0.442 59 E N 0.615 120.810 120.200 -0.008 0.000 2.511 59 E HA -0.023 4.327 4.350 0.000 0.000 0.196 59 E C -0.160 176.434 176.600 -0.011 0.000 1.066 59 E CA 0.273 56.667 56.400 -0.009 0.000 0.871 59 E CB 0.140 29.834 29.700 -0.010 0.000 0.863 59 E HN -0.018 nan 8.360 nan 0.000 0.520 60 V N 2.047 121.954 119.914 -0.011 0.000 2.353 60 V HA 0.148 4.268 4.120 0.000 0.000 0.264 60 V C 0.101 176.185 176.094 -0.016 0.000 1.049 60 V CA -0.119 62.174 62.300 -0.013 0.000 0.896 60 V CB 0.671 32.489 31.823 -0.010 0.000 1.025 60 V HN 0.023 nan 8.190 nan 0.000 0.475 61 E N 5.137 125.325 120.200 -0.022 0.000 2.281 61 E HA 0.499 4.849 4.350 0.000 0.000 0.266 61 E C -1.271 175.305 176.600 -0.039 0.000 0.893 61 E CA -0.663 55.719 56.400 -0.030 0.000 0.798 61 E CB 1.433 31.114 29.700 -0.031 0.000 1.245 61 E HN 0.596 nan 8.360 nan 0.000 0.410 62 L N 3.734 124.931 121.223 -0.044 0.000 2.375 62 L HA 0.320 4.660 4.340 0.000 0.000 0.271 62 L C 1.440 178.263 176.870 -0.078 0.000 1.107 62 L CA -0.447 54.363 54.840 -0.049 0.000 0.806 62 L CB 0.950 42.986 42.059 -0.038 0.000 1.146 62 L HN 0.708 nan 8.230 nan 0.000 0.447 63 E N 0.306 120.464 120.200 -0.070 0.000 2.047 63 E HA -0.156 4.194 4.350 0.000 0.000 0.191 63 E C 0.364 176.893 176.600 -0.119 0.000 0.987 63 E CA 0.814 57.160 56.400 -0.089 0.000 0.799 63 E CB 0.107 29.774 29.700 -0.054 0.000 0.752 63 E HN 0.600 nan 8.360 nan 0.000 0.449 64 D N 0.075 120.433 120.400 -0.069 0.000 2.371 64 D HA -0.069 4.571 4.640 0.000 0.000 0.256 64 D C 0.889 177.162 176.300 -0.046 0.000 1.193 64 D CA 0.168 54.146 54.000 -0.036 0.000 0.881 64 D CB 0.653 41.452 40.800 -0.001 0.000 1.143 64 D HN 0.173 nan 8.370 nan 0.000 0.473 65 H N 3.882 122.948 119.070 -0.006 0.000 2.265 65 H HA -0.164 4.392 4.556 0.000 0.000 0.295 65 H C 1.991 177.312 175.328 -0.011 0.000 1.084 65 H CA 1.314 57.358 56.048 -0.008 0.000 1.261 65 H CB 0.176 29.932 29.762 -0.009 0.000 1.360 65 H HN 0.501 nan 8.280 nan 0.000 0.487 66 L N 0.662 121.958 121.223 0.122 0.000 1.989 66 L HA -0.205 4.135 4.340 0.000 0.000 0.211 66 L C 2.588 179.476 176.870 0.030 0.000 1.071 66 L CA 1.456 56.330 54.840 0.055 0.000 0.749 66 L CB -0.497 41.582 42.059 0.033 0.000 0.890 66 L HN 0.334 nan 8.230 nan 0.000 0.431 67 E N -0.061 120.151 120.200 0.021 0.000 2.085 67 E HA -0.259 4.091 4.350 0.000 0.000 0.194 67 E C 1.877 178.478 176.600 0.000 0.000 0.994 67 E CA 1.517 57.921 56.400 0.007 0.000 0.801 67 E CB -0.260 29.440 29.700 0.000 0.000 0.743 67 E HN 0.431 nan 8.360 nan 0.000 0.453 68 N N 1.181 119.877 118.700 -0.007 0.000 2.084 68 N HA -0.144 4.596 4.740 0.000 0.000 0.190 68 N C 1.772 177.283 175.510 0.002 0.000 1.030 68 N CA 0.973 54.013 53.050 -0.016 0.000 0.849 68 N CB -0.122 38.337 38.487 -0.047 0.000 1.012 68 N HN 0.080 nan 8.380 nan 0.000 0.423 69 I N -0.173 120.408 120.570 0.020 0.000 2.185 69 I HA -0.284 3.886 4.170 0.000 0.000 0.246 69 I C 2.255 178.377 176.117 0.009 0.000 1.088 69 I CA 1.522 62.834 61.300 0.021 0.000 1.347 69 I CB -0.788 37.227 38.000 0.025 0.000 1.041 69 I HN 0.325 nan 8.210 nan 0.000 0.415 70 G N 0.186 108.990 108.800 0.006 0.000 2.404 70 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 70 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 70 G C 1.882 176.783 174.900 0.001 0.000 1.174 70 G CA 0.766 45.867 45.100 0.002 0.000 0.780 70 G HN 0.495 nan 8.290 nan 0.000 0.537 71 A N 0.221 123.040 122.820 -0.001 0.000 1.892 71 A HA -0.146 4.174 4.320 0.000 0.000 0.218 71 A C 2.429 180.013 177.584 -0.001 0.000 1.188 71 A CA 2.195 54.231 52.037 -0.002 0.000 0.631 71 A CB -0.457 18.539 19.000 -0.007 0.000 0.822 71 A HN 0.321 nan 8.150 nan 0.000 0.447 72 Q N -0.938 118.863 119.800 0.000 0.000 2.050 72 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 72 Q C 2.105 178.107 176.000 0.004 0.000 0.980 72 Q CA 1.260 57.065 55.803 0.003 0.000 0.840 72 Q CB -0.863 27.879 28.738 0.006 0.000 0.898 72 Q HN 0.544 nan 8.270 nan 0.000 0.424 73 L N 0.524 121.749 121.223 0.004 0.000 2.079 73 L HA -0.181 4.159 4.340 0.000 0.000 0.210 73 L C 2.204 179.075 176.870 0.002 0.000 1.081 73 L CA 1.265 56.107 54.840 0.003 0.000 0.752 73 L CB -0.762 41.298 42.059 0.001 0.000 0.896 73 L HN 0.240 nan 8.230 nan 0.000 0.433 74 L N -0.747 120.477 121.223 0.002 0.000 1.988 74 L HA -0.193 4.147 4.340 0.000 0.000 0.207 74 L C 2.460 179.331 176.870 0.002 0.000 1.071 74 L CA 1.749 56.590 54.840 0.001 0.000 0.744 74 L CB -0.682 41.378 42.059 0.001 0.000 0.893 74 L HN 0.142 nan 8.230 nan 0.000 0.433 75 K N -0.393 120.008 120.400 0.002 0.000 2.059 75 K HA -0.228 4.092 4.320 0.000 0.000 0.212 75 K C 2.003 178.605 176.600 0.003 0.000 1.050 75 K CA 1.795 58.083 56.287 0.002 0.000 0.927 75 K CB -0.354 32.147 32.500 0.002 0.000 0.714 75 K HN 0.423 nan 8.250 nan 0.000 0.447 76 E N 0.587 120.789 120.200 0.003 0.000 2.007 76 E HA -0.186 4.164 4.350 0.000 0.000 0.203 76 E C 2.207 178.809 176.600 0.002 0.000 1.020 76 E CA 1.311 57.713 56.400 0.003 0.000 0.845 76 E CB -0.625 29.077 29.700 0.004 0.000 0.779 76 E HN 0.043 nan 8.360 nan 0.000 0.466 77 V N 1.784 121.700 119.914 0.002 0.000 2.453 77 V HA -0.300 3.820 4.120 0.000 0.000 0.252 77 V C 2.412 178.506 176.094 0.001 0.000 1.068 77 V CA 1.950 64.251 62.300 0.001 0.000 1.070 77 V CB -0.987 30.836 31.823 0.001 0.000 0.664 77 V HN 0.307 nan 8.190 nan 0.000 0.461 78 A N 0.746 123.567 122.820 0.002 0.000 1.898 78 A HA -0.177 4.143 4.320 0.000 0.000 0.216 78 A C 2.552 180.137 177.584 0.001 0.000 1.181 78 A CA 2.063 54.101 52.037 0.002 0.000 0.620 78 A CB -0.727 18.275 19.000 0.002 0.000 0.819 78 A HN 0.691 nan 8.150 nan 0.000 0.442 79 S N 1.009 116.710 115.700 0.002 0.000 2.402 79 S HA -0.181 4.289 4.470 0.000 0.000 0.229 79 S C 1.546 176.145 174.600 -0.001 0.000 1.021 79 S CA 1.232 59.433 58.200 0.002 0.000 0.974 79 S CB -0.605 62.597 63.200 0.003 0.000 0.800 79 S HN 0.728 nan 8.310 nan 0.000 0.484 80 K N 1.060 121.459 120.400 -0.001 0.000 2.773 80 K HA 0.139 4.459 4.320 0.000 0.000 0.222 80 K C 0.506 177.105 176.600 -0.002 0.000 0.985 80 K CA 0.767 57.053 56.287 -0.002 0.000 1.126 80 K CB -0.445 32.054 32.500 -0.001 0.000 0.919 80 K HN 0.282 nan 8.250 nan 0.000 0.487 81 T N -0.385 114.168 114.554 -0.002 0.000 3.058 81 T HA -0.019 4.331 4.350 0.000 0.000 0.247 81 T C 1.379 176.076 174.700 -0.005 0.000 0.987 81 T CA -0.138 61.960 62.100 -0.003 0.000 1.062 81 T CB -0.089 68.778 68.868 -0.001 0.000 1.048 81 T HN 0.323 nan 8.240 nan 0.000 0.468 82 N N 1.673 120.370 118.700 -0.004 0.000 2.309 82 N HA -0.106 4.634 4.740 0.000 0.000 0.182 82 N C 0.752 176.256 175.510 -0.010 0.000 1.018 82 N CA 0.996 54.042 53.050 -0.006 0.000 0.876 82 N CB -0.087 38.399 38.487 -0.001 0.000 0.972 82 N HN 0.221 nan 8.380 nan 0.000 0.434 83 D N -0.641 119.753 120.400 -0.009 0.000 2.312 83 D HA -0.012 4.628 4.640 0.000 0.000 0.211 83 D C 1.257 177.549 176.300 -0.014 0.000 0.964 83 D CA 0.556 54.547 54.000 -0.014 0.000 0.877 83 D CB 0.418 41.211 40.800 -0.012 0.000 0.924 83 D HN 0.129 nan 8.370 nan 0.000 0.515 84 V N -1.026 118.881 119.914 -0.010 0.000 3.432 84 V HA 0.488 4.608 4.120 0.000 0.000 0.298 84 V C 0.982 177.071 176.094 -0.010 0.000 1.464 84 V CA 0.477 62.772 62.300 -0.009 0.000 1.046 84 V CB 0.870 32.691 31.823 -0.004 0.000 0.887 84 V HN 0.164 nan 8.190 nan 0.000 0.441 85 A N -0.644 122.169 122.820 -0.012 0.000 2.736 85 A HA 0.539 4.859 4.320 0.000 0.000 0.222 85 A C 1.519 179.092 177.584 -0.017 0.000 1.267 85 A CA 0.655 52.684 52.037 -0.013 0.000 1.026 85 A CB 0.184 19.178 19.000 -0.009 0.000 1.281 85 A HN 1.274 nan 8.150 nan 0.000 0.577 86 G N -0.198 108.591 108.800 -0.018 0.000 2.225 86 G HA2 -0.084 3.876 3.960 0.000 0.000 0.267 86 G HA3 -0.084 3.876 3.960 0.000 0.000 0.267 86 G C -0.187 174.700 174.900 -0.021 0.000 1.024 86 G CA 1.273 46.359 45.100 -0.023 0.000 0.784 86 G HN 1.146 nan 8.290 nan 0.000 0.507 87 D N -3.412 116.980 120.400 -0.013 0.000 2.913 87 D HA 0.539 5.179 4.640 0.000 0.000 0.293 87 D C 0.804 177.101 176.300 -0.006 0.000 1.238 87 D CA 1.349 55.343 54.000 -0.009 0.000 0.738 87 D CB -0.325 40.467 40.800 -0.013 0.000 1.254 87 D HN 1.473 nan 8.370 nan 0.000 0.429 88 G N -0.049 108.748 108.800 -0.004 0.000 2.147 88 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 88 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 88 G C 0.949 175.848 174.900 -0.001 0.000 1.005 88 G CA 1.230 46.328 45.100 -0.003 0.000 0.713 88 G HN 0.616 nan 8.290 nan 0.000 0.515 89 T N -0.896 113.659 114.554 0.001 0.000 2.851 89 T HA -0.004 4.346 4.350 0.000 0.000 0.262 89 T C 2.592 177.293 174.700 0.003 0.000 1.043 89 T CA 2.588 64.690 62.100 0.002 0.000 1.140 89 T CB -0.197 68.674 68.868 0.005 0.000 0.872 89 T HN 0.360 nan 8.240 nan 0.000 0.446 90 T N 1.111 115.667 114.554 0.003 0.000 2.708 90 T HA -0.077 4.273 4.350 0.000 0.000 0.266 90 T C 2.095 176.796 174.700 0.002 0.000 1.037 90 T CA 1.827 63.929 62.100 0.003 0.000 1.146 90 T CB -0.771 68.099 68.868 0.003 0.000 0.865 90 T HN 0.374 nan 8.240 nan 0.000 0.435 91 T N 1.748 116.302 114.554 0.001 0.000 2.759 91 T HA -0.058 4.292 4.350 0.000 0.000 0.269 91 T C 2.256 176.957 174.700 0.001 0.000 1.042 91 T CA 1.170 63.270 62.100 0.000 0.000 1.140 91 T CB -0.437 68.430 68.868 -0.002 0.000 0.864 91 T HN 0.423 nan 8.240 nan 0.000 0.455 92 A N 0.866 123.687 122.820 0.001 0.000 1.930 92 A HA -0.083 4.237 4.320 0.000 0.000 0.217 92 A C 2.521 180.106 177.584 0.002 0.000 1.175 92 A CA 1.938 53.976 52.037 0.002 0.000 0.627 92 A CB -1.017 17.984 19.000 0.001 0.000 0.815 92 A HN 0.479 nan 8.150 nan 0.000 0.443 93 T N -0.286 114.269 114.554 0.002 0.000 2.674 93 T HA -0.130 4.220 4.350 0.000 0.000 0.265 93 T C 1.900 176.602 174.700 0.003 0.000 1.039 93 T CA 1.584 63.685 62.100 0.002 0.000 1.150 93 T CB -0.576 68.293 68.868 0.002 0.000 0.864 93 T HN 0.130 nan 8.240 nan 0.000 0.427 94 V N 1.810 121.726 119.914 0.003 0.000 2.231 94 V HA -0.201 3.919 4.120 0.000 0.000 0.248 94 V C 2.572 178.669 176.094 0.004 0.000 1.054 94 V CA 1.766 64.068 62.300 0.004 0.000 1.015 94 V CB -0.809 31.017 31.823 0.004 0.000 0.638 94 V HN 0.440 nan 8.190 nan 0.000 0.444 95 L N -0.127 121.098 121.223 0.004 0.000 2.043 95 L HA -0.234 4.106 4.340 0.000 0.000 0.212 95 L C 2.698 179.570 176.870 0.005 0.000 1.075 95 L CA 1.755 56.598 54.840 0.005 0.000 0.752 95 L CB -0.885 41.176 42.059 0.004 0.000 0.891 95 L HN 0.403 nan 8.230 nan 0.000 0.432 96 A N -0.623 122.199 122.820 0.004 0.000 1.902 96 A HA -0.276 4.044 4.320 0.000 0.000 0.217 96 A C 2.273 179.859 177.584 0.004 0.000 1.181 96 A CA 1.793 53.833 52.037 0.004 0.000 0.623 96 A CB -0.576 18.426 19.000 0.003 0.000 0.818 96 A HN 0.493 nan 8.150 nan 0.000 0.443 97 Q N -0.419 119.384 119.800 0.004 0.000 2.014 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 97 Q C 2.266 178.269 176.000 0.005 0.000 0.993 97 Q CA 2.110 57.915 55.803 0.004 0.000 0.850 97 Q CB -0.424 28.317 28.738 0.004 0.000 0.916 97 Q HN 0.591 nan 8.270 nan 0.000 0.417 98 A N 1.024 123.847 122.820 0.005 0.000 1.869 98 A HA -0.249 4.071 4.320 0.000 0.000 0.218 98 A C 2.054 179.642 177.584 0.006 0.000 1.203 98 A CA 1.978 54.018 52.037 0.006 0.000 0.638 98 A CB -1.107 17.897 19.000 0.007 0.000 0.831 98 A HN 0.561 nan 8.150 nan 0.000 0.450 99 I N -0.338 120.236 120.570 0.006 0.000 2.194 99 I HA -0.263 3.907 4.170 0.000 0.000 0.246 99 I C 2.338 178.459 176.117 0.006 0.000 1.093 99 I CA 1.463 62.766 61.300 0.006 0.000 1.355 99 I CB -0.526 37.477 38.000 0.005 0.000 1.046 99 I HN 0.187 nan 8.210 nan 0.000 0.413 100 V N 0.577 120.494 119.914 0.005 0.000 2.307 100 V HA -0.263 3.857 4.120 0.000 0.000 0.245 100 V C 2.606 178.704 176.094 0.006 0.000 1.045 100 V CA 1.773 64.076 62.300 0.005 0.000 1.024 100 V CB -0.754 31.072 31.823 0.005 0.000 0.651 100 V HN 0.377 nan 8.190 nan 0.000 0.449 101 R N 0.138 120.642 120.500 0.006 0.000 2.109 101 R HA -0.185 4.155 4.340 0.000 0.000 0.227 101 R C 2.464 178.768 176.300 0.007 0.000 1.132 101 R CA 2.014 58.117 56.100 0.006 0.000 0.907 101 R CB -0.349 29.955 30.300 0.006 0.000 0.825 101 R HN 0.444 nan 8.270 nan 0.000 0.432 102 E N -0.422 119.782 120.200 0.007 0.000 2.130 102 E HA -0.177 4.173 4.350 0.000 0.000 0.196 102 E C 1.870 178.474 176.600 0.007 0.000 0.998 102 E CA 1.455 57.859 56.400 0.007 0.000 0.806 102 E CB -0.627 29.076 29.700 0.007 0.000 0.738 102 E HN 0.642 nan 8.360 nan 0.000 0.459 103 G N 1.258 110.062 108.800 0.007 0.000 2.433 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 103 G C 1.757 176.661 174.900 0.008 0.000 1.186 103 G CA 0.678 45.782 45.100 0.007 0.000 0.779 103 G HN 0.202 nan 8.290 nan 0.000 0.543 104 L N 0.235 121.463 121.223 0.008 0.000 2.083 104 L HA -0.047 4.293 4.340 0.000 0.000 0.209 104 L C 2.806 179.682 176.870 0.009 0.000 1.083 104 L CA 1.473 56.319 54.840 0.009 0.000 0.752 104 L CB -0.364 41.700 42.059 0.009 0.000 0.899 104 L HN 0.266 nan 8.230 nan 0.000 0.433 105 K N 0.498 120.903 120.400 0.008 0.000 1.991 105 K HA -0.214 4.106 4.320 0.000 0.000 0.212 105 K C 1.915 178.519 176.600 0.008 0.000 1.049 105 K CA 1.779 58.071 56.287 0.008 0.000 0.932 105 K CB -0.073 32.431 32.500 0.007 0.000 0.717 105 K HN 0.301 nan 8.250 nan 0.000 0.441 106 N N 0.322 119.026 118.700 0.007 0.000 2.309 106 N HA -0.123 4.617 4.740 0.000 0.000 0.182 106 N C 1.744 177.259 175.510 0.008 0.000 1.018 106 N CA 1.108 54.162 53.050 0.007 0.000 0.876 106 N CB 0.076 38.567 38.487 0.007 0.000 0.972 106 N HN 0.067 nan 8.380 nan 0.000 0.434 107 V N 1.379 121.298 119.914 0.009 0.000 2.548 107 V HA -0.101 4.019 4.120 0.000 0.000 0.249 107 V C 2.315 178.415 176.094 0.010 0.000 1.055 107 V CA 1.514 63.820 62.300 0.010 0.000 1.065 107 V CB -0.587 31.242 31.823 0.011 0.000 0.681 107 V HN 0.247 nan 8.190 nan 0.000 0.462 108 A N -0.272 122.554 122.820 0.010 0.000 2.119 108 A HA 0.210 4.530 4.320 0.000 0.000 0.217 108 A C 2.085 179.674 177.584 0.008 0.000 1.153 108 A CA 1.288 53.331 52.037 0.010 0.000 0.692 108 A CB -0.313 18.693 19.000 0.010 0.000 0.799 108 A HN 0.538 nan 8.150 nan 0.000 0.458 109 A N -1.909 120.916 122.820 0.008 0.000 2.345 109 A HA 0.462 4.782 4.320 0.000 0.000 0.225 109 A C 1.535 179.123 177.584 0.006 0.000 1.243 109 A CA 1.006 53.047 52.037 0.006 0.000 0.875 109 A CB -0.588 18.416 19.000 0.006 0.000 0.929 109 A HN 1.682 nan 8.150 nan 0.000 0.502 110 G N -1.928 106.876 108.800 0.007 0.000 2.179 110 G HA2 0.139 4.099 3.960 0.000 0.000 0.220 110 G HA3 0.139 4.099 3.960 0.000 0.000 0.220 110 G C 0.440 175.343 174.900 0.007 0.000 0.990 110 G CA 0.050 45.154 45.100 0.006 0.000 0.646 110 G HN 1.513 nan 8.290 nan 0.000 0.517 111 A N -0.005 122.819 122.820 0.007 0.000 2.462 111 A HA 0.586 4.906 4.320 0.000 0.000 0.243 111 A C 0.464 178.052 177.584 0.008 0.000 1.076 111 A CA 0.555 52.596 52.037 0.007 0.000 0.773 111 A CB 0.275 19.279 19.000 0.007 0.000 1.010 111 A HN 0.926 nan 8.150 nan 0.000 0.493 112 N N 2.242 120.947 118.700 0.007 0.000 2.442 112 N HA 0.274 5.014 4.740 0.000 0.000 0.265 112 N C -1.920 173.595 175.510 0.008 0.000 1.138 112 N CA -1.727 51.328 53.050 0.008 0.000 0.956 112 N CB 0.952 39.443 38.487 0.007 0.000 1.067 112 N HN 0.193 nan 8.380 nan 0.000 0.474 113 P HA -0.182 nan 4.420 nan 0.000 0.214 113 P C 1.333 178.638 177.300 0.008 0.000 1.163 113 P CA 1.335 64.441 63.100 0.009 0.000 0.889 113 P CB 0.172 31.879 31.700 0.012 0.000 0.790 114 L N -1.021 120.207 121.223 0.008 0.000 2.013 114 L HA -0.238 4.102 4.340 0.000 0.000 0.212 114 L C 2.520 179.394 176.870 0.006 0.000 1.073 114 L CA 1.969 56.813 54.840 0.007 0.000 0.753 114 L CB -1.501 40.562 42.059 0.007 0.000 0.890 114 L HN -0.025 nan 8.230 nan 0.000 0.432 115 A N 0.129 122.953 122.820 0.006 0.000 1.933 115 A HA -0.159 4.161 4.320 0.000 0.000 0.218 115 A C 2.290 179.877 177.584 0.005 0.000 1.175 115 A CA 1.410 53.450 52.037 0.005 0.000 0.628 115 A CB -0.675 18.328 19.000 0.005 0.000 0.814 115 A HN 0.366 nan 8.150 nan 0.000 0.444 116 L N -0.774 120.453 121.223 0.006 0.000 2.046 116 L HA -0.223 4.117 4.340 0.000 0.000 0.208 116 L C 2.629 179.503 176.870 0.005 0.000 1.077 116 L CA 2.012 56.855 54.840 0.006 0.000 0.747 116 L CB -0.438 41.624 42.059 0.006 0.000 0.896 116 L HN 0.501 nan 8.230 nan 0.000 0.432 117 K N 0.569 120.972 120.400 0.005 0.000 1.973 117 K HA -0.205 4.115 4.320 0.000 0.000 0.212 117 K C 2.239 178.841 176.600 0.004 0.000 1.047 117 K CA 1.489 57.779 56.287 0.005 0.000 0.937 117 K CB -0.069 32.434 32.500 0.005 0.000 0.721 117 K HN 0.097 nan 8.250 nan 0.000 0.440 118 R N -0.414 120.089 120.500 0.004 0.000 2.165 118 R HA -0.192 4.148 4.340 0.000 0.000 0.254 118 R C 2.459 178.761 176.300 0.004 0.000 1.153 118 R CA 1.692 57.794 56.100 0.004 0.000 0.971 118 R CB -0.787 29.515 30.300 0.004 0.000 0.878 118 R HN 0.476 nan 8.270 nan 0.000 0.449 119 G N 0.730 109.532 108.800 0.004 0.000 2.403 119 G HA2 -0.150 3.811 3.960 0.000 0.000 0.216 119 G HA3 -0.150 3.811 3.960 0.000 0.000 0.216 119 G C 1.457 176.360 174.900 0.005 0.000 1.154 119 G CA 0.379 45.482 45.100 0.005 0.000 0.784 119 G HN 0.172 nan 8.290 nan 0.000 0.538 120 I N 0.708 121.280 120.570 0.005 0.000 2.286 120 I HA -0.140 4.030 4.170 0.000 0.000 0.248 120 I C 2.692 178.812 176.117 0.005 0.000 1.115 120 I CA 1.069 62.372 61.300 0.005 0.000 1.392 120 I CB -0.226 37.777 38.000 0.005 0.000 1.065 120 I HN 0.291 nan 8.210 nan 0.000 0.418 121 E N 1.285 121.487 120.200 0.004 0.000 2.015 121 E HA -0.204 4.146 4.350 0.000 0.000 0.191 121 E C 2.138 178.740 176.600 0.004 0.000 0.991 121 E CA 1.049 57.451 56.400 0.003 0.000 0.802 121 E CB -0.145 29.557 29.700 0.003 0.000 0.759 121 E HN 0.432 nan 8.360 nan 0.000 0.447 122 K N 0.827 121.230 120.400 0.004 0.000 2.113 122 K HA -0.185 4.135 4.320 0.000 0.000 0.208 122 K C 2.237 178.840 176.600 0.005 0.000 1.047 122 K CA 1.188 57.477 56.287 0.004 0.000 0.928 122 K CB -0.241 32.262 32.500 0.004 0.000 0.716 122 K HN 0.079 nan 8.250 nan 0.000 0.446 123 A N 1.192 124.015 122.820 0.005 0.000 1.858 123 A HA -0.134 4.186 4.320 0.000 0.000 0.216 123 A C 2.450 180.038 177.584 0.006 0.000 1.190 123 A CA 1.522 53.562 52.037 0.006 0.000 0.617 123 A CB -0.774 18.230 19.000 0.006 0.000 0.827 123 A HN 0.071 nan 8.150 nan 0.000 0.443 124 V N 0.161 120.079 119.914 0.006 0.000 2.287 124 V HA -0.317 3.803 4.120 0.000 0.000 0.248 124 V C 2.418 178.515 176.094 0.006 0.000 1.053 124 V CA 2.414 64.717 62.300 0.006 0.000 1.027 124 V CB -0.953 30.873 31.823 0.005 0.000 0.646 124 V HN 0.646 nan 8.190 nan 0.000 0.447 125 E N 0.159 120.362 120.200 0.005 0.000 2.045 125 E HA -0.343 4.007 4.350 0.000 0.000 0.212 125 E C 2.329 178.932 176.600 0.006 0.000 1.039 125 E CA 1.717 58.120 56.400 0.005 0.000 0.860 125 E CB -0.488 29.215 29.700 0.004 0.000 0.776 125 E HN 0.581 nan 8.360 nan 0.000 0.467 126 A N 1.213 124.037 122.820 0.006 0.000 1.958 126 A HA -0.265 4.055 4.320 0.000 0.000 0.221 126 A C 2.353 179.942 177.584 0.008 0.000 1.178 126 A CA 2.308 54.349 52.037 0.007 0.000 0.642 126 A CB -0.822 18.182 19.000 0.007 0.000 0.816 126 A HN 0.366 nan 8.150 nan 0.000 0.453 127 A N -0.762 122.063 122.820 0.008 0.000 1.873 127 A HA 0.021 4.341 4.320 0.000 0.000 0.215 127 A C 2.252 179.842 177.584 0.009 0.000 1.186 127 A CA 1.783 53.825 52.037 0.009 0.000 0.616 127 A CB -1.030 17.975 19.000 0.009 0.000 0.823 127 A HN 0.441 nan 8.150 nan 0.000 0.442 128 V N 0.136 120.054 119.914 0.007 0.000 2.255 128 V HA -0.315 3.805 4.120 0.000 0.000 0.247 128 V C 2.532 178.631 176.094 0.007 0.000 1.051 128 V CA 2.440 64.744 62.300 0.007 0.000 1.018 128 V CB -0.863 30.964 31.823 0.006 0.000 0.641 128 V HN 0.786 nan 8.190 nan 0.000 0.445 129 E N 0.132 120.336 120.200 0.007 0.000 2.171 129 E HA -0.336 4.014 4.350 0.000 0.000 0.197 129 E C 2.121 178.726 176.600 0.009 0.000 0.997 129 E CA 1.798 58.203 56.400 0.008 0.000 0.810 129 E CB -0.045 29.659 29.700 0.007 0.000 0.738 129 E HN 0.502 nan 8.360 nan 0.000 0.467 130 K N 0.557 120.963 120.400 0.010 0.000 2.116 130 K HA -0.029 4.291 4.320 0.000 0.000 0.203 130 K C 1.810 178.417 176.600 0.012 0.000 1.052 130 K CA 1.020 57.314 56.287 0.012 0.000 0.952 130 K CB -0.166 32.342 32.500 0.013 0.000 0.729 130 K HN 0.189 nan 8.250 nan 0.000 0.446 131 I N 0.737 121.314 120.570 0.011 0.000 2.179 131 I HA -0.315 3.855 4.170 0.000 0.000 0.242 131 I C 2.097 178.220 176.117 0.009 0.000 1.088 131 I CA 1.395 62.701 61.300 0.010 0.000 1.357 131 I CB -0.289 37.716 38.000 0.008 0.000 1.051 131 I HN 0.150 nan 8.210 nan 0.000 0.409 132 K N 1.249 121.654 120.400 0.008 0.000 1.978 132 K HA -0.137 4.183 4.320 0.000 0.000 0.214 132 K C 2.171 178.776 176.600 0.009 0.000 1.049 132 K CA 1.656 57.948 56.287 0.008 0.000 0.939 132 K CB -0.444 32.061 32.500 0.007 0.000 0.721 132 K HN 0.277 nan 8.250 nan 0.000 0.441 133 A N 0.814 123.640 122.820 0.009 0.000 2.234 133 A HA -0.124 4.196 4.320 0.000 0.000 0.216 133 A C 1.743 179.334 177.584 0.012 0.000 1.167 133 A CA 1.102 53.145 52.037 0.010 0.000 0.698 133 A CB -0.220 18.786 19.000 0.010 0.000 0.779 133 A HN 0.239 nan 8.150 nan 0.000 0.475 134 L N -2.044 119.186 121.223 0.012 0.000 2.766 134 L HA 0.495 4.835 4.340 0.000 0.000 0.242 134 L C 1.062 177.940 176.870 0.013 0.000 1.136 134 L CA 0.575 55.424 54.840 0.014 0.000 0.933 134 L CB -0.047 42.022 42.059 0.017 0.000 1.241 134 L HN 0.228 nan 8.230 nan 0.000 0.522 135 A N 0.453 123.279 122.820 0.010 0.000 2.409 135 A HA 0.456 4.776 4.320 0.000 0.000 0.262 135 A C -0.061 177.527 177.584 0.007 0.000 1.113 135 A CA -0.212 51.830 52.037 0.008 0.000 0.790 135 A CB -0.255 18.748 19.000 0.006 0.000 1.046 135 A HN 0.229 nan 8.150 nan 0.000 0.496 136 I N 4.325 124.899 120.570 0.006 0.000 2.337 136 I HA 0.202 4.372 4.170 0.000 0.000 0.291 136 I C -2.176 173.943 176.117 0.004 0.000 1.046 136 I CA -1.820 59.484 61.300 0.006 0.000 1.324 136 I CB 1.316 39.319 38.000 0.005 0.000 1.409 136 I HN 0.404 nan 8.210 nan 0.000 0.494 137 P HA 0.084 nan 4.420 nan 0.000 0.271 137 P C -0.698 176.603 177.300 0.002 0.000 1.216 137 P CA -0.104 62.998 63.100 0.003 0.000 0.776 137 P CB 0.841 32.543 31.700 0.004 0.000 0.881 138 V N 4.199 124.113 119.914 0.000 0.000 2.289 138 V HA 0.208 4.328 4.120 0.000 0.000 0.272 138 V C 0.603 176.697 176.094 -0.001 0.000 1.026 138 V CA 0.164 62.463 62.300 -0.001 0.000 0.807 138 V CB 0.499 32.320 31.823 -0.003 0.000 1.044 138 V HN 0.618 nan 8.190 nan 0.000 0.443 139 E N 0.782 120.983 120.200 0.000 0.000 2.603 139 E HA 0.134 4.484 4.350 0.000 0.000 0.218 139 E C -0.114 176.487 176.600 0.001 0.000 0.878 139 E CA -0.418 55.982 56.400 0.001 0.000 1.348 139 E CB 0.823 30.524 29.700 0.002 0.000 1.318 139 E HN 0.607 nan 8.360 nan 0.000 0.673 140 D N 1.303 121.703 120.400 0.001 0.000 2.372 140 D HA -0.003 4.637 4.640 0.000 0.000 0.243 140 D C 1.165 177.465 176.300 -0.000 0.000 1.297 140 D CA 0.229 54.229 54.000 0.000 0.000 0.958 140 D CB 0.998 41.798 40.800 0.000 0.000 1.114 140 D HN -0.065 nan 8.370 nan 0.000 0.496 141 R N 0.836 121.336 120.500 -0.000 0.000 2.055 141 R HA -0.046 4.294 4.340 0.000 0.000 0.226 141 R C 1.767 178.066 176.300 -0.002 0.000 1.135 141 R CA 1.498 57.598 56.100 -0.001 0.000 0.959 141 R CB -0.201 30.099 30.300 -0.000 0.000 0.854 141 R HN 0.253 nan 8.270 nan 0.000 0.431 142 K N 0.391 120.789 120.400 -0.002 0.000 2.057 142 K HA -0.065 4.255 4.320 0.000 0.000 0.207 142 K C 2.095 178.693 176.600 -0.004 0.000 1.049 142 K CA 1.423 57.708 56.287 -0.003 0.000 0.931 142 K CB -0.336 32.163 32.500 -0.002 0.000 0.714 142 K HN 0.282 nan 8.250 nan 0.000 0.440 143 A N 2.157 124.975 122.820 -0.003 0.000 1.848 143 A HA -0.237 4.083 4.320 0.000 0.000 0.217 143 A C 2.160 179.740 177.584 -0.005 0.000 1.220 143 A CA 1.859 53.894 52.037 -0.003 0.000 0.645 143 A CB -1.013 17.986 19.000 -0.002 0.000 0.842 143 A HN 0.224 nan 8.150 nan 0.000 0.451 144 I N -0.627 119.940 120.570 -0.005 0.000 2.236 144 I HA -0.332 3.838 4.170 0.000 0.000 0.249 144 I C 2.638 178.748 176.117 -0.011 0.000 1.102 144 I CA 2.087 63.383 61.300 -0.008 0.000 1.365 144 I CB -0.478 37.518 38.000 -0.006 0.000 1.051 144 I HN 0.607 nan 8.210 nan 0.000 0.420 145 E N 1.050 121.243 120.200 -0.011 0.000 2.028 145 E HA -0.221 4.129 4.350 0.000 0.000 0.191 145 E C 2.070 178.661 176.600 -0.015 0.000 0.988 145 E CA 1.189 57.580 56.400 -0.015 0.000 0.799 145 E CB 0.064 29.756 29.700 -0.013 0.000 0.755 145 E HN 0.494 nan 8.360 nan 0.000 0.447 146 E N 0.092 120.286 120.200 -0.010 0.000 2.058 146 E HA -0.205 4.145 4.350 0.000 0.000 0.194 146 E C 2.241 178.836 176.600 -0.009 0.000 0.997 146 E CA 1.467 57.861 56.400 -0.009 0.000 0.801 146 E CB -0.064 29.632 29.700 -0.006 0.000 0.746 146 E HN 0.124 nan 8.360 nan 0.000 0.450 147 V N 1.597 121.505 119.914 -0.009 0.000 2.219 147 V HA -0.351 3.769 4.120 0.000 0.000 0.248 147 V C 2.404 178.492 176.094 -0.009 0.000 1.053 147 V CA 2.176 64.470 62.300 -0.009 0.000 1.009 147 V CB -0.888 30.929 31.823 -0.010 0.000 0.636 147 V HN 0.386 nan 8.190 nan 0.000 0.445 148 A N -0.657 122.155 122.820 -0.013 0.000 1.940 148 A HA -0.260 4.060 4.320 0.000 0.000 0.219 148 A C 2.359 179.937 177.584 -0.010 0.000 1.176 148 A CA 2.624 54.652 52.037 -0.015 0.000 0.631 148 A CB -1.092 17.892 19.000 -0.028 0.000 0.814 148 A HN 0.554 nan 8.150 nan 0.000 0.446 149 T N 0.485 115.031 114.554 -0.014 0.000 2.720 149 T HA -0.156 4.194 4.350 0.000 0.000 0.268 149 T C 1.780 176.484 174.700 0.007 0.000 1.037 149 T CA 1.677 63.772 62.100 -0.009 0.000 1.144 149 T CB -0.453 68.409 68.868 -0.010 0.000 0.864 149 T HN 0.478 nan 8.240 nan 0.000 0.444 150 I N 1.660 122.232 120.570 0.003 0.000 2.110 150 I HA -0.149 4.021 4.170 0.000 0.000 0.236 150 I C 2.693 178.817 176.117 0.013 0.000 1.068 150 I CA 1.313 62.615 61.300 0.005 0.000 1.333 150 I CB -0.645 37.352 38.000 -0.005 0.000 1.054 150 I HN 0.241 nan 8.210 nan 0.000 0.402 151 S N 1.242 116.948 115.700 0.010 0.000 2.488 151 S HA -0.112 4.358 4.470 0.000 0.000 0.246 151 S C 1.786 176.412 174.600 0.043 0.000 0.992 151 S CA 1.070 59.278 58.200 0.014 0.000 0.963 151 S CB -0.429 62.773 63.200 0.003 0.000 0.754 151 S HN 0.537 nan 8.310 nan 0.000 0.519 152 A N 1.369 124.230 122.820 0.068 0.000 2.108 152 A HA 0.354 4.674 4.320 0.000 0.000 0.206 152 A C 0.903 178.581 177.584 0.156 0.000 1.212 152 A CA 0.253 52.384 52.037 0.157 0.000 0.843 152 A CB -0.356 18.738 19.000 0.156 0.000 0.902 152 A HN 0.562 nan 8.150 nan 0.000 0.477 153 N N 0.093 118.845 118.700 0.086 0.000 2.756 153 N HA -0.165 4.575 4.740 0.000 0.000 0.248 153 N C -1.442 174.125 175.510 0.095 0.000 1.062 153 N CA 0.758 53.849 53.050 0.068 0.000 0.696 153 N CB -0.631 37.889 38.487 0.055 0.000 0.946 153 N HN 0.450 nan 8.380 nan 0.000 0.548 154 D N -0.703 119.744 120.400 0.079 0.000 2.369 154 D HA 0.121 4.761 4.640 0.000 0.000 0.212 154 D C -1.998 174.303 176.300 0.001 0.000 1.326 154 D CA -0.932 53.105 54.000 0.062 0.000 0.933 154 D CB 1.499 42.372 40.800 0.122 0.000 1.516 154 D HN 0.026 nan 8.370 nan 0.000 0.557 155 P HA -0.120 nan 4.420 nan 0.000 0.220 155 P C 0.888 178.166 177.300 -0.037 0.000 1.148 155 P CA 0.989 64.080 63.100 -0.016 0.000 0.803 155 P CB 0.869 32.565 31.700 -0.007 0.000 0.782 156 E N 0.126 120.298 120.200 -0.046 0.000 2.008 156 E HA -0.079 4.271 4.350 0.000 0.000 0.191 156 E C 2.192 178.717 176.600 -0.125 0.000 0.986 156 E CA 1.042 57.401 56.400 -0.068 0.000 0.807 156 E CB -0.703 28.962 29.700 -0.059 0.000 0.766 156 E HN 0.014 nan 8.360 nan 0.000 0.450 157 V N 1.497 121.283 119.914 -0.214 0.000 2.568 157 V HA -0.219 3.901 4.120 0.000 0.000 0.253 157 V C 2.315 178.280 176.094 -0.215 0.000 1.072 157 V CA 1.867 63.951 62.300 -0.361 0.000 1.084 157 V CB -1.192 30.181 31.823 -0.750 0.000 0.676 157 V HN 0.419 nan 8.190 nan 0.000 0.469 158 G N -0.281 108.442 108.800 -0.129 0.000 2.421 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 158 G C 1.690 176.550 174.900 -0.066 0.000 1.171 158 G CA 0.642 45.696 45.100 -0.077 0.000 0.775 158 G HN 0.344 nan 8.290 nan 0.000 0.543 159 K N 0.296 120.660 120.400 -0.060 0.000 1.991 159 K HA -0.008 4.312 4.320 0.000 0.000 0.212 159 K C 2.630 179.206 176.600 -0.041 0.000 1.049 159 K CA 0.887 57.150 56.287 -0.040 0.000 0.932 159 K CB -0.927 31.553 32.500 -0.034 0.000 0.717 159 K HN 0.341 nan 8.250 nan 0.000 0.441 160 L N 0.731 121.915 121.223 -0.066 0.000 1.997 160 L HA -0.253 4.087 4.340 0.000 0.000 0.216 160 L C 2.552 179.384 176.870 -0.063 0.000 1.074 160 L CA 1.481 56.284 54.840 -0.063 0.000 0.763 160 L CB -0.635 41.356 42.059 -0.114 0.000 0.890 160 L HN 0.174 nan 8.230 nan 0.000 0.434 161 I N -0.246 120.269 120.570 -0.092 0.000 2.208 161 I HA -0.323 3.847 4.170 0.000 0.000 0.245 161 I C 2.827 178.919 176.117 -0.042 0.000 1.097 161 I CA 1.239 62.492 61.300 -0.077 0.000 1.363 161 I CB -0.549 37.403 38.000 -0.080 0.000 1.051 161 I HN 0.262 nan 8.210 nan 0.000 0.413 162 A N 0.807 123.609 122.820 -0.030 0.000 1.858 162 A HA -0.233 4.087 4.320 0.000 0.000 0.216 162 A C 2.016 179.608 177.584 0.013 0.000 1.190 162 A CA 2.071 54.101 52.037 -0.010 0.000 0.617 162 A CB -0.660 18.333 19.000 -0.011 0.000 0.827 162 A HN 0.361 nan 8.150 nan 0.000 0.443 163 D N 0.250 120.666 120.400 0.027 0.000 2.092 163 D HA -0.129 4.511 4.640 0.000 0.000 0.193 163 D C 2.276 178.658 176.300 0.136 0.000 0.994 163 D CA 1.681 55.728 54.000 0.079 0.000 0.828 163 D CB -0.669 40.189 40.800 0.097 0.000 0.963 163 D HN 0.419 nan 8.370 nan 0.000 0.450 164 A N 1.102 123.969 122.820 0.079 0.000 1.927 164 A HA -0.240 4.080 4.320 0.000 0.000 0.220 164 A C 2.327 179.926 177.584 0.025 0.000 1.185 164 A CA 1.967 54.001 52.037 -0.004 0.000 0.639 164 A CB -0.648 18.271 19.000 -0.136 0.000 0.820 164 A HN 0.192 nan 8.150 nan 0.000 0.451 165 M N -1.300 118.309 119.600 0.014 0.000 2.156 165 M HA -0.109 4.371 4.480 0.000 0.000 0.264 165 M C 2.089 178.414 176.300 0.042 0.000 1.067 165 M CA 1.241 56.550 55.300 0.014 0.000 1.131 165 M CB -0.530 32.070 32.600 -0.001 0.000 1.368 165 M HN 0.385 nan 8.290 nan 0.000 0.416 166 E N 1.123 121.353 120.200 0.052 0.000 2.086 166 E HA -0.228 4.122 4.350 0.000 0.000 0.200 166 E C 1.879 178.520 176.600 0.068 0.000 1.012 166 E CA 1.608 58.038 56.400 0.050 0.000 0.812 166 E CB -0.215 29.513 29.700 0.046 0.000 0.743 166 E HN 0.580 nan 8.360 nan 0.000 0.453 167 K N 0.022 120.499 120.400 0.129 0.000 2.078 167 K HA 0.019 4.339 4.320 0.000 0.000 0.203 167 K C 2.277 178.974 176.600 0.161 0.000 1.043 167 K CA 0.780 57.160 56.287 0.155 0.000 0.960 167 K CB -0.020 32.629 32.500 0.249 0.000 0.761 167 K HN -0.078 nan 8.250 nan 0.000 0.448 168 V N 0.939 120.962 119.914 0.183 0.000 2.626 168 V HA -0.035 4.085 4.120 0.000 0.000 0.252 168 V C 1.062 177.190 176.094 0.056 0.000 1.067 168 V CA 1.063 63.429 62.300 0.109 0.000 1.081 168 V CB -1.184 30.665 31.823 0.044 0.000 0.686 168 V HN 0.650 nan 8.190 nan 0.000 0.468 169 G N -0.038 108.789 108.800 0.045 0.000 2.756 169 G HA2 -0.199 3.761 3.960 0.000 0.000 0.678 169 G HA3 -0.199 3.761 3.960 0.000 0.000 0.678 169 G C 0.259 175.165 174.900 0.009 0.000 1.349 169 G CA 0.085 45.200 45.100 0.024 0.000 0.847 169 G HN 0.196 nan 8.290 nan 0.000 0.548 170 K N 0.218 120.621 120.400 0.004 0.000 1.991 170 K HA -0.095 4.225 4.320 0.000 0.000 0.212 170 K C 1.863 178.457 176.600 -0.009 0.000 1.049 170 K CA 1.963 58.249 56.287 -0.003 0.000 0.932 170 K CB -0.097 32.402 32.500 -0.001 0.000 0.717 170 K HN 0.629 nan 8.250 nan 0.000 0.441 171 E N 0.785 120.979 120.200 -0.009 0.000 2.403 171 E HA 0.045 4.395 4.350 0.000 0.000 0.187 171 E C 0.644 177.230 176.600 -0.024 0.000 1.073 171 E CA -0.453 55.936 56.400 -0.018 0.000 0.888 171 E CB 0.403 30.093 29.700 -0.017 0.000 1.035 171 E HN 0.278 nan 8.360 nan 0.000 0.471 172 G N 0.882 109.672 108.800 -0.016 0.000 2.535 172 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 172 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 172 G C -0.140 174.739 174.900 -0.036 0.000 1.350 172 G CA -0.589 44.502 45.100 -0.015 0.000 1.039 172 G HN 0.055 nan 8.290 nan 0.000 0.509 173 I N 0.216 120.763 120.570 -0.038 0.000 2.406 173 I HA 0.429 4.599 4.170 0.000 0.000 0.290 173 I C -0.574 175.497 176.117 -0.077 0.000 0.999 173 I CA -0.275 60.992 61.300 -0.056 0.000 1.124 173 I CB 1.742 39.714 38.000 -0.047 0.000 1.289 173 I HN 0.142 nan 8.210 nan 0.000 0.441 174 I N 4.844 125.366 120.570 -0.081 0.000 2.686 174 I HA 0.537 4.707 4.170 0.000 0.000 0.295 174 I C -0.671 175.396 176.117 -0.082 0.000 1.114 174 I CA -0.355 60.883 61.300 -0.104 0.000 1.038 174 I CB 2.623 40.564 38.000 -0.098 0.000 1.238 174 I HN 0.478 nan 8.210 nan 0.000 0.420 175 T N 3.608 118.110 114.554 -0.087 0.000 2.868 175 T HA 0.507 4.857 4.350 0.000 0.000 0.306 175 T C -0.964 173.708 174.700 -0.047 0.000 1.224 175 T CA -0.573 61.493 62.100 -0.057 0.000 1.012 175 T CB 2.645 71.485 68.868 -0.046 0.000 1.221 175 T HN 0.191 nan 8.240 nan 0.000 0.499 176 V N 2.564 122.468 119.914 -0.016 0.000 2.409 176 V HA 0.522 4.642 4.120 0.000 0.000 0.291 176 V C -0.555 175.551 176.094 0.021 0.000 1.020 176 V CA -0.729 61.580 62.300 0.015 0.000 0.848 176 V CB 1.517 33.374 31.823 0.056 0.000 0.990 176 V HN 0.742 nan 8.190 nan 0.000 0.430 177 E N 2.883 123.095 120.200 0.020 0.000 2.227 177 E HA 0.432 4.782 4.350 0.000 0.000 0.268 177 E C -0.680 175.941 176.600 0.034 0.000 0.907 177 E CA -0.936 55.476 56.400 0.020 0.000 0.786 177 E CB 2.257 31.960 29.700 0.005 0.000 1.191 177 E HN 0.615 nan 8.360 nan 0.000 0.411 178 E N 0.972 121.189 120.200 0.029 0.000 1.791 178 E HA 0.093 4.443 4.350 0.000 0.000 0.263 178 E C 0.175 176.790 176.600 0.024 0.000 1.213 178 E CA -0.004 56.414 56.400 0.030 0.000 0.991 178 E CB 0.382 30.094 29.700 0.020 0.000 1.068 178 E HN 0.262 nan 8.360 nan 0.000 0.417 179 S N 2.552 118.271 115.700 0.031 0.000 2.612 179 S HA 0.016 4.486 4.470 0.000 0.000 0.253 179 S C 0.908 175.520 174.600 0.020 0.000 1.346 179 S CA 0.076 58.290 58.200 0.024 0.000 0.976 179 S CB 0.629 63.847 63.200 0.030 0.000 0.949 179 S HN 0.505 nan 8.310 nan 0.000 0.584 180 K N 0.144 120.554 120.400 0.016 0.000 2.399 180 K HA 0.144 4.464 4.320 0.000 0.000 0.196 180 K C 0.558 177.166 176.600 0.015 0.000 1.103 180 K CA 0.080 56.375 56.287 0.013 0.000 0.986 180 K CB 0.260 32.766 32.500 0.009 0.000 0.952 180 K HN 0.644 nan 8.250 nan 0.000 0.541 181 S N 0.846 116.556 115.700 0.017 0.000 2.585 181 S HA 0.170 4.640 4.470 0.000 0.000 0.273 181 S C 0.903 175.517 174.600 0.023 0.000 1.339 181 S CA -0.543 57.668 58.200 0.018 0.000 1.028 181 S CB 0.594 63.805 63.200 0.018 0.000 0.906 181 S HN 0.150 nan 8.310 nan 0.000 0.528 182 L N 0.336 121.572 121.223 0.021 0.000 2.645 182 L HA 0.309 4.649 4.340 0.000 0.000 0.234 182 L C 0.569 177.458 176.870 0.032 0.000 1.165 182 L CA 0.345 55.200 54.840 0.025 0.000 0.944 182 L CB -0.830 41.241 42.059 0.019 0.000 1.149 182 L HN 0.713 nan 8.230 nan 0.000 0.446 183 E N -0.385 119.835 120.200 0.032 0.000 2.288 183 E HA 0.360 4.710 4.350 0.000 0.000 0.268 183 E C -0.748 175.874 176.600 0.037 0.000 0.885 183 E CA -0.550 55.870 56.400 0.033 0.000 0.767 183 E CB 2.291 32.004 29.700 0.022 0.000 1.220 183 E HN -0.121 nan 8.360 nan 0.000 0.427 184 T N 2.553 117.129 114.554 0.036 0.000 2.767 184 T HA 0.312 4.662 4.350 0.000 0.000 0.288 184 T C -0.506 174.188 174.700 -0.009 0.000 0.963 184 T CA -0.456 61.657 62.100 0.022 0.000 1.019 184 T CB 0.641 69.516 68.868 0.011 0.000 0.923 184 T HN 0.365 nan 8.240 nan 0.000 0.468 185 E N 1.470 121.665 120.200 -0.008 0.000 2.410 185 E HA 0.652 5.002 4.350 0.000 0.000 0.269 185 E C -1.406 175.185 176.600 -0.015 0.000 0.937 185 E CA -1.122 55.274 56.400 -0.006 0.000 0.793 185 E CB 1.910 31.617 29.700 0.011 0.000 1.314 185 E HN 0.270 nan 8.360 nan 0.000 0.447 186 L N 1.161 122.389 121.223 0.009 0.000 2.325 186 L HA 0.489 4.829 4.340 0.000 0.000 0.281 186 L C -1.549 175.372 176.870 0.086 0.000 1.004 186 L CA -0.228 54.617 54.840 0.007 0.000 0.823 186 L CB 0.788 42.868 42.059 0.036 0.000 1.236 186 L HN 0.429 nan 8.230 nan 0.000 0.415 187 K N 5.073 125.490 120.400 0.029 0.000 2.378 187 K HA 0.509 4.829 4.320 0.000 0.000 0.252 187 K C -1.442 175.204 176.600 0.076 0.000 0.931 187 K CA -0.378 55.986 56.287 0.129 0.000 0.794 187 K CB 1.953 34.491 32.500 0.063 0.000 1.181 187 K HN 0.308 nan 8.250 nan 0.000 0.425 188 F N 2.308 122.255 119.950 -0.005 0.000 2.359 188 F HA 0.191 4.718 4.527 0.000 0.000 0.355 188 F C 0.373 176.173 175.800 0.001 0.000 1.132 188 F CA -0.831 57.167 58.000 -0.002 0.000 1.246 188 F CB 0.156 39.154 39.000 -0.003 0.000 1.569 188 F HN 0.148 nan 8.300 nan 0.000 0.561 189 V N 0.469 120.439 119.914 0.092 0.000 3.698 189 V HA 0.235 4.355 4.120 0.000 0.000 0.280 189 V C 0.329 176.464 176.094 0.069 0.000 0.995 189 V CA -0.583 61.757 62.300 0.066 0.000 1.000 189 V CB 1.052 32.891 31.823 0.027 0.000 1.248 189 V HN 0.331 nan 8.190 nan 0.000 0.429 190 E N -0.819 119.412 120.200 0.052 0.000 2.222 190 E HA 0.717 5.067 4.350 0.000 0.000 0.267 190 E C 0.025 176.659 176.600 0.056 0.000 0.963 190 E CA 0.549 56.983 56.400 0.056 0.000 0.837 190 E CB 1.604 31.329 29.700 0.042 0.000 1.183 190 E HN 0.956 nan 8.360 nan 0.000 0.403 191 G N 0.347 109.196 108.800 0.081 0.000 2.336 191 G HA2 0.301 4.261 3.960 0.000 0.000 0.286 191 G HA3 0.301 4.261 3.960 0.000 0.000 0.286 191 G C -2.059 172.975 174.900 0.224 0.000 1.269 191 G CA -0.542 44.627 45.100 0.114 0.000 0.873 191 G HN 0.345 nan 8.290 nan 0.000 0.494 192 Y N -0.359 119.964 120.300 0.039 0.000 2.705 192 Y HA 0.790 5.340 4.550 0.000 0.000 0.332 192 Y C -1.049 174.915 175.900 0.107 0.000 1.221 192 Y CA -0.602 57.533 58.100 0.059 0.000 1.059 192 Y CB 2.401 40.888 38.460 0.045 0.000 1.298 192 Y HN 0.803 nan 8.280 nan 0.000 0.459 193 Q N 3.011 122.720 119.800 -0.151 0.000 2.430 193 Q HA 0.430 4.770 4.340 0.000 0.000 0.253 193 Q C -2.159 173.809 176.000 -0.053 0.000 0.945 193 Q CA -0.471 55.318 55.803 -0.022 0.000 0.964 193 Q CB 1.505 30.193 28.738 -0.085 0.000 1.460 193 Q HN 0.586 nan 8.270 nan 0.000 0.428 194 F N 0.060 119.910 119.950 -0.168 0.000 2.611 194 F HA 0.641 5.168 4.527 0.000 0.000 0.324 194 F C -0.386 175.363 175.800 -0.085 0.000 1.061 194 F CA -1.168 56.749 58.000 -0.138 0.000 0.954 194 F CB 1.291 40.254 39.000 -0.061 0.000 1.301 194 F HN 0.217 nan 8.300 nan 0.000 0.482 195 D N 3.064 123.433 120.400 -0.050 0.000 2.558 195 D HA 0.257 4.897 4.640 0.000 0.000 0.221 195 D C -0.496 175.723 176.300 -0.135 0.000 1.143 195 D CA 0.185 54.113 54.000 -0.120 0.000 1.010 195 D CB 0.373 41.160 40.800 -0.021 0.000 1.068 195 D HN 0.346 nan 8.370 nan 0.000 0.511 196 K N 0.226 120.428 120.400 -0.330 0.000 2.562 196 K HA 0.632 4.952 4.320 0.000 0.000 0.267 196 K C -0.018 176.382 176.600 -0.332 0.000 0.938 196 K CA -0.813 55.334 56.287 -0.232 0.000 0.840 196 K CB 2.589 35.044 32.500 -0.074 0.000 1.390 196 K HN 0.300 nan 8.250 nan 0.000 0.428 197 G N 0.140 108.807 108.800 -0.221 0.000 3.105 197 G HA2 0.526 4.486 3.960 0.000 0.000 0.277 197 G HA3 0.526 4.486 3.960 0.000 0.000 0.277 197 G C -1.136 173.699 174.900 -0.109 0.000 1.375 197 G CA -0.747 44.184 45.100 -0.280 0.000 0.962 197 G HN 0.446 nan 8.290 nan 0.000 0.541 198 Y N -0.132 120.215 120.300 0.078 0.000 2.802 198 Y HA 0.201 4.751 4.550 0.000 0.000 0.333 198 Y C 1.421 177.433 175.900 0.187 0.000 1.244 198 Y CA -0.895 57.328 58.100 0.204 0.000 1.558 198 Y CB -0.166 38.456 38.460 0.269 0.000 1.233 198 Y HN 0.281 nan 8.280 nan 0.000 0.547 199 I N 1.557 122.385 120.570 0.431 0.000 2.700 199 I HA -0.184 3.986 4.170 0.000 0.000 0.261 199 I C 0.958 177.191 176.117 0.194 0.000 1.219 199 I CA 1.520 62.988 61.300 0.281 0.000 1.463 199 I CB -0.141 38.031 38.000 0.286 0.000 1.092 199 I HN 0.689 nan 8.210 nan 0.000 0.452 200 S N -0.010 115.770 115.700 0.133 0.000 2.619 200 S HA 0.338 4.808 4.470 0.000 0.000 0.280 200 S C -2.001 172.505 174.600 -0.156 0.000 1.150 200 S CA -1.305 56.821 58.200 -0.123 0.000 0.978 200 S CB 1.706 64.572 63.200 -0.557 0.000 1.041 200 S HN -0.144 nan 8.310 nan 0.000 0.485 201 P HA -0.061 nan 4.420 nan 0.000 0.231 201 P C 0.463 177.489 177.300 -0.458 0.000 1.158 201 P CA 0.760 63.642 63.100 -0.364 0.000 0.763 201 P CB -0.174 31.439 31.700 -0.145 0.000 0.805 202 Y N -1.575 118.470 120.300 -0.425 0.000 2.516 202 Y HA 0.098 4.648 4.550 0.000 0.000 0.291 202 Y C 2.178 177.948 175.900 -0.217 0.000 1.131 202 Y CA 0.521 58.430 58.100 -0.319 0.000 1.281 202 Y CB -1.129 37.144 38.460 -0.311 0.000 1.013 202 Y HN -0.095 nan 8.280 nan 0.000 0.554 203 F N -1.054 118.848 119.950 -0.080 0.000 2.748 203 F HA -0.014 4.513 4.527 0.000 0.000 0.299 203 F C 0.821 176.520 175.800 -0.168 0.000 1.154 203 F CA -0.457 57.492 58.000 -0.086 0.000 1.446 203 F CB -0.043 38.938 39.000 -0.031 0.000 1.112 203 F HN -0.302 nan 8.300 nan 0.000 0.584 204 V N 1.039 120.854 119.914 -0.165 0.000 2.694 204 V HA -0.134 3.986 4.120 0.000 0.000 0.306 204 V C 1.097 177.159 176.094 -0.053 0.000 1.054 204 V CA 0.859 63.051 62.300 -0.180 0.000 1.161 204 V CB 1.063 32.717 31.823 -0.282 0.000 0.916 204 V HN 0.243 nan 8.190 nan 0.000 0.490 205 T N 2.839 117.384 114.554 -0.015 0.000 2.925 205 T HA -0.001 4.349 4.350 0.000 0.000 0.245 205 T C 0.940 175.632 174.700 -0.014 0.000 1.025 205 T CA 0.538 62.638 62.100 -0.000 0.000 1.149 205 T CB -0.060 68.818 68.868 0.016 0.000 0.866 205 T HN 0.623 nan 8.240 nan 0.000 0.437 206 N N 1.530 120.224 118.700 -0.010 0.000 2.469 206 N HA 0.218 4.958 4.740 0.000 0.000 0.253 206 N C -2.427 173.068 175.510 -0.025 0.000 0.970 206 N CA -2.061 50.981 53.050 -0.014 0.000 0.940 206 N CB 2.163 40.651 38.487 0.002 0.000 1.128 206 N HN -0.095 nan 8.380 nan 0.000 0.503 207 P HA -0.106 nan 4.420 nan 0.000 0.215 207 P C 0.671 177.950 177.300 -0.034 0.000 1.157 207 P CA 1.400 64.467 63.100 -0.054 0.000 0.868 207 P CB 0.564 32.227 31.700 -0.062 0.000 0.788 208 E N -0.721 119.462 120.200 -0.027 0.000 2.012 208 E HA -0.168 4.182 4.350 0.000 0.000 0.197 208 E C 2.016 178.614 176.600 -0.004 0.000 1.007 208 E CA 2.079 58.465 56.400 -0.022 0.000 0.816 208 E CB -1.026 28.656 29.700 -0.031 0.000 0.762 208 E HN 0.347 nan 8.360 nan 0.000 0.451 209 T N -0.957 113.603 114.554 0.009 0.000 3.007 209 T HA -0.089 4.261 4.350 0.000 0.000 0.270 209 T C 1.111 175.845 174.700 0.056 0.000 1.107 209 T CA 0.507 62.628 62.100 0.036 0.000 1.118 209 T CB 0.008 68.902 68.868 0.043 0.000 0.889 209 T HN 0.063 nan 8.240 nan 0.000 0.506 210 M N 1.037 120.665 119.600 0.047 0.000 2.537 210 M HA -0.137 4.343 4.480 0.000 0.000 0.205 210 M C -0.542 175.871 176.300 0.188 0.000 0.450 210 M CA 0.750 56.101 55.300 0.085 0.000 0.553 210 M CB -2.275 30.392 32.600 0.112 0.000 2.046 210 M HN 0.630 nan 8.290 nan 0.000 0.797 211 E N -0.405 119.873 120.200 0.131 0.000 2.281 211 E HA 0.796 5.146 4.350 0.000 0.000 0.262 211 E C -0.067 176.607 176.600 0.124 0.000 0.933 211 E CA -0.588 55.919 56.400 0.178 0.000 0.809 211 E CB 1.802 31.564 29.700 0.103 0.000 1.242 211 E HN 0.361 nan 8.360 nan 0.000 0.418 212 A N 1.515 124.432 122.820 0.162 0.000 2.323 212 A HA 0.461 4.781 4.320 0.000 0.000 0.305 212 A C -0.911 176.721 177.584 0.079 0.000 1.275 212 A CA -0.551 51.552 52.037 0.110 0.000 0.804 212 A CB 0.488 19.590 19.000 0.169 0.000 1.152 212 A HN 0.275 nan 8.150 nan 0.000 0.487 213 V N 4.404 124.347 119.914 0.048 0.000 2.370 213 V HA 0.417 4.537 4.120 0.000 0.000 0.283 213 V C -0.281 175.826 176.094 0.021 0.000 1.023 213 V CA -0.164 62.155 62.300 0.032 0.000 0.857 213 V CB 1.028 32.865 31.823 0.024 0.000 0.985 213 V HN 0.748 nan 8.190 nan 0.000 0.443 214 L N 5.005 126.237 121.223 0.016 0.000 2.333 214 L HA 0.634 4.974 4.340 0.000 0.000 0.280 214 L C -0.130 176.736 176.870 -0.005 0.000 1.004 214 L CA -0.457 54.386 54.840 0.005 0.000 0.820 214 L CB 2.070 44.131 42.059 0.004 0.000 1.247 214 L HN 0.560 nan 8.230 nan 0.000 0.416 215 E N 2.668 122.861 120.200 -0.013 0.000 2.171 215 E HA 0.183 4.533 4.350 0.000 0.000 0.271 215 E C -1.074 175.496 176.600 -0.051 0.000 0.916 215 E CA -0.687 55.698 56.400 -0.025 0.000 0.774 215 E CB 1.444 31.134 29.700 -0.017 0.000 1.128 215 E HN 0.494 nan 8.360 nan 0.000 0.403 216 D N 1.517 121.871 120.400 -0.076 0.000 2.812 216 D HA -0.185 4.455 4.640 0.000 0.000 0.237 216 D C -1.150 175.026 176.300 -0.206 0.000 1.162 216 D CA 0.880 54.798 54.000 -0.137 0.000 0.740 216 D CB -0.561 40.170 40.800 -0.114 0.000 1.000 216 D HN 0.475 nan 8.370 nan 0.000 0.416 217 A N 0.493 123.199 122.820 -0.191 0.000 2.350 217 A HA 0.760 5.080 4.320 0.000 0.000 0.318 217 A C -0.164 177.264 177.584 -0.259 0.000 1.132 217 A CA -0.629 51.300 52.037 -0.179 0.000 0.811 217 A CB 0.944 19.924 19.000 -0.033 0.000 1.313 217 A HN 0.082 nan 8.150 nan 0.000 0.454 218 F N -0.197 119.753 119.950 -0.000 0.000 2.371 218 F HA 0.490 5.017 4.527 0.000 0.000 0.329 218 F C 0.512 176.313 175.800 0.001 0.000 1.107 218 F CA -0.019 57.982 58.000 0.000 0.000 1.137 218 F CB 1.085 40.084 39.000 -0.001 0.000 1.214 218 F HN 0.242 nan 8.300 nan 0.000 0.536 219 I N 4.186 124.863 120.570 0.178 0.000 2.557 219 I HA 0.130 4.300 4.170 0.000 0.000 0.277 219 I C -0.831 175.339 176.117 0.088 0.000 1.106 219 I CA -0.737 60.625 61.300 0.103 0.000 1.180 219 I CB 0.847 38.885 38.000 0.063 0.000 1.392 219 I HN 0.311 nan 8.210 nan 0.000 0.506 220 L N 7.313 128.587 121.223 0.085 0.000 2.704 220 L HA 0.187 4.527 4.340 0.000 0.000 0.279 220 L C -0.112 176.781 176.870 0.038 0.000 1.147 220 L CA 0.769 55.643 54.840 0.056 0.000 0.994 220 L CB -0.411 41.672 42.059 0.040 0.000 1.332 220 L HN 0.346 nan 8.230 nan 0.000 0.471 221 I N 6.367 126.954 120.570 0.028 0.000 2.269 221 I HA 0.207 4.377 4.170 0.000 0.000 0.293 221 I C 0.052 176.177 176.117 0.014 0.000 1.106 221 I CA -0.392 60.911 61.300 0.004 0.000 1.248 221 I CB 0.461 38.446 38.000 -0.024 0.000 1.444 221 I HN 0.335 nan 8.210 nan 0.000 0.497 222 V N 5.711 125.635 119.914 0.016 0.000 3.234 222 V HA 0.277 4.397 4.120 0.000 0.000 0.317 222 V C 0.878 176.978 176.094 0.011 0.000 1.081 222 V CA -0.327 61.986 62.300 0.022 0.000 1.037 222 V CB 2.046 33.882 31.823 0.022 0.000 1.148 222 V HN 0.808 nan 8.190 nan 0.000 0.453 223 E N -0.164 120.046 120.200 0.016 0.000 2.665 223 E HA 0.200 4.550 4.350 0.000 0.000 0.225 223 E C 0.517 177.126 176.600 0.015 0.000 0.922 223 E CA -0.171 56.235 56.400 0.010 0.000 1.242 223 E CB 0.668 30.375 29.700 0.012 0.000 1.197 223 E HN 0.619 nan 8.360 nan 0.000 0.581 224 K N 0.834 121.244 120.400 0.016 0.000 2.210 224 K HA 0.297 4.617 4.320 0.000 0.000 0.236 224 K C -0.618 175.993 176.600 0.018 0.000 1.016 224 K CA -0.616 55.679 56.287 0.014 0.000 0.913 224 K CB 1.122 33.624 32.500 0.004 0.000 1.141 224 K HN -0.214 nan 8.250 nan 0.000 0.462 225 K N 2.048 122.459 120.400 0.019 0.000 2.219 225 K HA 0.158 4.478 4.320 0.000 0.000 0.280 225 K C -0.889 175.722 176.600 0.019 0.000 1.104 225 K CA -0.363 55.940 56.287 0.025 0.000 0.925 225 K CB 0.934 33.450 32.500 0.027 0.000 1.261 225 K HN 0.284 nan 8.250 nan 0.000 0.445 226 V N 3.553 123.480 119.914 0.022 0.000 2.390 226 V HA -0.064 4.056 4.120 0.000 0.000 0.260 226 V C 1.182 177.290 176.094 0.023 0.000 1.043 226 V CA 0.518 62.828 62.300 0.017 0.000 1.047 226 V CB 0.130 31.965 31.823 0.020 0.000 1.066 226 V HN 0.813 nan 8.190 nan 0.000 0.481 227 S N 2.306 118.015 115.700 0.014 0.000 2.589 227 S HA 0.155 4.625 4.470 0.000 0.000 0.235 227 S C 0.488 175.093 174.600 0.008 0.000 1.051 227 S CA -0.374 57.835 58.200 0.016 0.000 0.978 227 S CB 0.035 63.244 63.200 0.015 0.000 0.929 227 S HN 0.620 nan 8.310 nan 0.000 0.523 228 N N 0.901 119.601 118.700 0.000 0.000 2.438 228 N HA 0.446 5.186 4.740 0.000 0.000 0.282 228 N C 0.862 176.368 175.510 -0.007 0.000 1.037 228 N CA -0.338 52.708 53.050 -0.006 0.000 0.942 228 N CB 1.643 40.122 38.487 -0.013 0.000 1.136 228 N HN -0.088 nan 8.380 nan 0.000 0.481 229 V N 3.223 123.134 119.914 -0.006 0.000 2.307 229 V HA -0.148 3.972 4.120 0.000 0.000 0.245 229 V C 2.373 178.459 176.094 -0.014 0.000 1.045 229 V CA 1.435 63.731 62.300 -0.007 0.000 1.024 229 V CB -0.679 31.141 31.823 -0.005 0.000 0.651 229 V HN 0.676 nan 8.190 nan 0.000 0.449 230 R N 1.674 122.164 120.500 -0.017 0.000 2.103 230 R HA -0.229 4.111 4.340 0.000 0.000 0.242 230 R C 2.133 178.413 176.300 -0.033 0.000 1.142 230 R CA 2.291 58.377 56.100 -0.023 0.000 0.960 230 R CB -0.657 29.629 30.300 -0.023 0.000 0.858 230 R HN 0.805 nan 8.270 nan 0.000 0.439 231 E N -0.821 119.357 120.200 -0.038 0.000 2.511 231 E HA -0.087 4.263 4.350 0.000 0.000 0.196 231 E C 1.740 178.309 176.600 -0.052 0.000 1.066 231 E CA 0.636 57.003 56.400 -0.055 0.000 0.871 231 E CB -0.100 29.564 29.700 -0.061 0.000 0.863 231 E HN 0.455 nan 8.360 nan 0.000 0.520 232 L N -0.125 121.077 121.223 -0.034 0.000 2.547 232 L HA 0.183 4.524 4.340 0.000 0.000 0.218 232 L C 2.059 178.913 176.870 -0.026 0.000 1.048 232 L CA 0.041 54.865 54.840 -0.027 0.000 0.859 232 L CB 0.117 42.168 42.059 -0.013 0.000 1.128 232 L HN 0.150 nan 8.230 nan 0.000 0.483 233 L N 1.182 122.391 121.223 -0.023 0.000 2.034 233 L HA -0.207 4.133 4.340 0.000 0.000 0.217 233 L C -0.427 176.427 176.870 -0.028 0.000 1.077 233 L CA 1.940 56.767 54.840 -0.022 0.000 0.769 233 L CB -1.797 40.251 42.059 -0.019 0.000 0.890 233 L HN 0.290 nan 8.230 nan 0.000 0.435 234 P HA -0.232 nan 4.420 nan 0.000 0.212 234 P C 1.732 179.007 177.300 -0.042 0.000 1.178 234 P CA 1.909 64.988 63.100 -0.035 0.000 0.915 234 P CB -0.070 31.607 31.700 -0.039 0.000 0.788 235 I N -1.369 119.174 120.570 -0.044 0.000 2.315 235 I HA -0.196 3.974 4.170 0.000 0.000 0.248 235 I C 2.609 178.686 176.117 -0.067 0.000 1.117 235 I CA 0.740 62.006 61.300 -0.058 0.000 1.404 235 I CB -0.744 37.228 38.000 -0.046 0.000 1.071 235 I HN -0.131 nan 8.210 nan 0.000 0.419 236 L N 0.698 121.894 121.223 -0.045 0.000 2.127 236 L HA -0.204 4.136 4.340 0.000 0.000 0.211 236 L C 2.475 179.322 176.870 -0.039 0.000 1.089 236 L CA 1.873 56.691 54.840 -0.036 0.000 0.757 236 L CB -0.600 41.447 42.059 -0.020 0.000 0.899 236 L HN 0.219 nan 8.230 nan 0.000 0.434 237 E N -1.014 119.162 120.200 -0.039 0.000 2.046 237 E HA -0.214 4.136 4.350 0.000 0.000 0.190 237 E C 2.063 178.632 176.600 -0.051 0.000 0.982 237 E CA 1.162 57.540 56.400 -0.036 0.000 0.800 237 E CB -0.142 29.540 29.700 -0.030 0.000 0.756 237 E HN 0.648 nan 8.360 nan 0.000 0.449 238 Q N 0.542 120.299 119.800 -0.072 0.000 2.077 238 Q HA -0.160 4.181 4.340 0.000 0.000 0.206 238 Q C 2.386 178.303 176.000 -0.138 0.000 0.989 238 Q CA 1.706 57.449 55.803 -0.100 0.000 0.853 238 Q CB -0.233 28.431 28.738 -0.123 0.000 0.907 238 Q HN 0.117 nan 8.270 nan 0.000 0.418 239 V N 0.932 120.743 119.914 -0.171 0.000 2.515 239 V HA -0.245 3.875 4.120 0.000 0.000 0.250 239 V C 2.270 178.334 176.094 -0.050 0.000 1.058 239 V CA 1.528 63.714 62.300 -0.190 0.000 1.064 239 V CB -1.057 30.667 31.823 -0.164 0.000 0.675 239 V HN 0.397 nan 8.190 nan 0.000 0.461 240 A N -0.322 122.478 122.820 -0.034 0.000 1.883 240 A HA -0.296 4.024 4.320 0.000 0.000 0.217 240 A C 2.141 179.728 177.584 0.005 0.000 1.186 240 A CA 1.908 53.943 52.037 -0.004 0.000 0.624 240 A CB -0.496 18.500 19.000 -0.008 0.000 0.822 240 A HN 0.619 nan 8.150 nan 0.000 0.444 241 Q N -0.826 118.969 119.800 -0.008 0.000 2.488 241 Q HA -0.043 4.297 4.340 0.000 0.000 0.211 241 Q C 1.459 177.470 176.000 0.017 0.000 0.967 241 Q CA 1.201 57.005 55.803 0.001 0.000 0.926 241 Q CB -0.188 28.545 28.738 -0.009 0.000 0.992 241 Q HN 0.664 nan 8.270 nan 0.000 0.506 242 T N -0.884 113.687 114.554 0.029 0.000 3.043 242 T HA 0.029 4.379 4.350 0.000 0.000 0.263 242 T C 1.396 176.159 174.700 0.105 0.000 1.094 242 T CA 0.876 63.029 62.100 0.087 0.000 1.127 242 T CB 0.063 69.029 68.868 0.163 0.000 0.905 242 T HN 0.596 nan 8.240 nan 0.000 0.490 243 G N 1.645 110.492 108.800 0.079 0.000 2.184 243 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 243 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 243 G C 0.137 175.085 174.900 0.081 0.000 0.975 243 G CA 0.289 45.428 45.100 0.065 0.000 0.642 243 G HN 0.475 nan 8.290 nan 0.000 0.536 244 K N 1.258 121.743 120.400 0.141 0.000 2.095 244 K HA 0.510 4.830 4.320 0.000 0.000 0.252 244 K C -2.090 174.601 176.600 0.151 0.000 0.977 244 K CA -1.716 54.658 56.287 0.145 0.000 0.900 244 K CB 1.813 34.439 32.500 0.210 0.000 1.060 244 K HN 0.090 nan 8.250 nan 0.000 0.449 245 P HA 0.175 nan 4.420 nan 0.000 0.276 245 P C -1.255 176.117 177.300 0.121 0.000 1.252 245 P CA -0.532 62.612 63.100 0.073 0.000 0.802 245 P CB 0.748 32.463 31.700 0.026 0.000 1.035 246 L N 1.524 122.792 121.223 0.075 0.000 2.436 246 L HA 0.549 4.889 4.340 0.000 0.000 0.268 246 L C -1.593 175.284 176.870 0.012 0.000 0.974 246 L CA -0.972 53.921 54.840 0.088 0.000 0.826 246 L CB 1.796 43.901 42.059 0.077 0.000 1.291 246 L HN 0.168 nan 8.230 nan 0.000 0.406 247 L N 6.077 127.321 121.223 0.035 0.000 2.298 247 L HA 0.648 4.988 4.340 0.000 0.000 0.284 247 L C -1.151 175.732 176.870 0.022 0.000 1.013 247 L CA -0.057 54.788 54.840 0.009 0.000 0.824 247 L CB 1.003 43.088 42.059 0.044 0.000 1.221 247 L HN 0.578 nan 8.230 nan 0.000 0.418 248 I N 6.274 126.837 120.570 -0.012 0.000 2.385 248 I HA 0.339 4.509 4.170 0.000 0.000 0.294 248 I C -0.050 176.097 176.117 0.051 0.000 0.988 248 I CA -0.270 61.038 61.300 0.013 0.000 1.265 248 I CB 1.439 39.433 38.000 -0.010 0.000 1.388 248 I HN 0.577 nan 8.210 nan 0.000 0.480 249 I N 6.092 126.697 120.570 0.057 0.000 2.956 249 I HA 0.319 4.489 4.170 0.000 0.000 0.311 249 I C 0.468 176.610 176.117 0.041 0.000 1.436 249 I CA -0.118 61.227 61.300 0.077 0.000 0.872 249 I CB 0.640 38.672 38.000 0.055 0.000 2.099 249 I HN 0.602 nan 8.210 nan 0.000 0.624 250 A N 1.772 124.622 122.820 0.050 0.000 2.259 250 A HA 0.285 4.605 4.320 0.000 0.000 0.278 250 A C 1.402 179.012 177.584 0.043 0.000 1.107 250 A CA -0.238 51.822 52.037 0.038 0.000 0.828 250 A CB 0.433 19.458 19.000 0.041 0.000 1.111 250 A HN 0.708 nan 8.150 nan 0.000 0.498 251 E N -0.744 119.475 120.200 0.032 0.000 2.347 251 E HA -0.006 4.344 4.350 0.000 0.000 0.196 251 E C -0.243 176.390 176.600 0.055 0.000 1.008 251 E CA 1.065 57.486 56.400 0.034 0.000 0.852 251 E CB 0.183 29.900 29.700 0.029 0.000 0.783 251 E HN 0.495 nan 8.360 nan 0.000 0.505 252 D N -0.788 119.648 120.400 0.060 0.000 2.751 252 D HA 0.121 4.761 4.640 0.000 0.000 0.236 252 D C -1.877 174.465 176.300 0.071 0.000 1.196 252 D CA -0.537 53.507 54.000 0.073 0.000 0.741 252 D CB 2.253 43.093 40.800 0.066 0.000 1.474 252 D HN -0.064 nan 8.370 nan 0.000 0.452 253 V N 3.622 123.590 119.914 0.090 0.000 2.409 253 V HA 0.472 4.592 4.120 0.000 0.000 0.290 253 V C 0.213 176.359 176.094 0.086 0.000 1.017 253 V CA -0.509 61.845 62.300 0.091 0.000 0.841 253 V CB 1.476 33.375 31.823 0.126 0.000 1.003 253 V HN 0.550 nan 8.190 nan 0.000 0.426 254 E N 3.313 123.549 120.200 0.060 0.000 2.447 254 E HA 0.816 5.166 4.350 0.000 0.000 0.258 254 E C 0.631 177.249 176.600 0.030 0.000 0.916 254 E CA -0.373 56.053 56.400 0.044 0.000 0.846 254 E CB 1.534 31.257 29.700 0.037 0.000 1.517 254 E HN 0.867 nan 8.360 nan 0.000 0.418 255 G N 1.007 109.817 108.800 0.017 0.000 2.627 255 G HA2 -0.446 3.514 3.960 0.000 0.000 0.312 255 G HA3 -0.446 3.514 3.960 0.000 0.000 0.312 255 G C 0.747 175.650 174.900 0.006 0.000 1.299 255 G CA 0.981 46.085 45.100 0.008 0.000 0.989 255 G HN 0.751 nan 8.290 nan 0.000 0.547 256 E N 0.324 120.527 120.200 0.004 0.000 2.049 256 E HA -0.114 4.236 4.350 0.000 0.000 0.198 256 E C 3.087 179.695 176.600 0.013 0.000 1.007 256 E CA 1.659 58.060 56.400 0.003 0.000 0.809 256 E CB -0.397 29.303 29.700 0.001 0.000 0.749 256 E HN 0.784 nan 8.360 nan 0.000 0.450 257 A N 1.566 124.398 122.820 0.020 0.000 1.870 257 A HA -0.258 4.062 4.320 0.000 0.000 0.219 257 A C 2.248 179.868 177.584 0.060 0.000 1.224 257 A CA 1.907 53.964 52.037 0.034 0.000 0.650 257 A CB -0.924 18.097 19.000 0.034 0.000 0.836 257 A HN 0.261 nan 8.150 nan 0.000 0.454 258 L N -0.561 120.704 121.223 0.069 0.000 2.083 258 L HA -0.048 4.292 4.340 0.000 0.000 0.209 258 L C 2.701 179.610 176.870 0.064 0.000 1.083 258 L CA 2.225 57.129 54.840 0.107 0.000 0.752 258 L CB -0.888 41.220 42.059 0.081 0.000 0.899 258 L HN 0.405 nan 8.230 nan 0.000 0.433 259 A N -1.519 121.308 122.820 0.011 0.000 1.877 259 A HA -0.209 4.111 4.320 0.000 0.000 0.216 259 A C 2.259 179.840 177.584 -0.005 0.000 1.186 259 A CA 2.378 54.398 52.037 -0.029 0.000 0.620 259 A CB -1.247 17.733 19.000 -0.034 0.000 0.822 259 A HN 0.495 nan 8.150 nan 0.000 0.443 260 T N 0.707 115.273 114.554 0.019 0.000 2.652 260 T HA -0.133 4.217 4.350 0.000 0.000 0.267 260 T C 1.840 176.577 174.700 0.061 0.000 1.039 260 T CA 1.555 63.672 62.100 0.027 0.000 1.153 260 T CB -0.514 68.368 68.868 0.023 0.000 0.863 260 T HN 0.353 nan 8.240 nan 0.000 0.428 261 L N 0.786 122.071 121.223 0.103 0.000 2.043 261 L HA -0.147 4.194 4.340 0.000 0.000 0.212 261 L C 2.667 179.700 176.870 0.273 0.000 1.075 261 L CA 1.083 56.023 54.840 0.166 0.000 0.752 261 L CB -0.784 41.405 42.059 0.217 0.000 0.891 261 L HN 0.171 nan 8.230 nan 0.000 0.432 262 V N -1.069 118.989 119.914 0.241 0.000 2.358 262 V HA -0.210 3.910 4.120 0.000 0.000 0.246 262 V C 2.383 178.513 176.094 0.059 0.000 1.047 262 V CA 1.355 63.735 62.300 0.133 0.000 1.035 262 V CB -0.181 31.539 31.823 -0.171 0.000 0.658 262 V HN 0.186 nan 8.190 nan 0.000 0.452 263 V N 0.806 120.731 119.914 0.018 0.000 2.261 263 V HA -0.254 3.866 4.120 0.000 0.000 0.246 263 V C 2.302 178.417 176.094 0.035 0.000 1.047 263 V CA 2.260 64.564 62.300 0.007 0.000 1.015 263 V CB -0.886 30.933 31.823 -0.007 0.000 0.642 263 V HN 0.578 nan 8.190 nan 0.000 0.446 264 N N 0.371 119.099 118.700 0.046 0.000 2.223 264 N HA -0.194 4.546 4.740 0.000 0.000 0.185 264 N C 1.849 177.394 175.510 0.058 0.000 1.016 264 N CA 1.509 54.584 53.050 0.043 0.000 0.863 264 N CB -0.254 38.255 38.487 0.038 0.000 0.983 264 N HN 0.489 nan 8.380 nan 0.000 0.429 265 K N 1.830 122.287 120.400 0.094 0.000 2.001 265 K HA 0.011 4.331 4.320 0.000 0.000 0.208 265 K C 1.827 178.484 176.600 0.095 0.000 1.048 265 K CA 1.058 57.415 56.287 0.117 0.000 0.932 265 K CB -0.482 32.158 32.500 0.232 0.000 0.715 265 K HN 0.108 nan 8.250 nan 0.000 0.437 266 L N 0.109 121.388 121.223 0.092 0.000 2.552 266 L HA 0.127 4.467 4.340 0.000 0.000 0.227 266 L C 2.615 179.510 176.870 0.043 0.000 1.146 266 L CA 0.488 55.370 54.840 0.071 0.000 0.858 266 L CB -0.215 41.894 42.059 0.084 0.000 0.969 266 L HN 0.199 nan 8.230 nan 0.000 0.451 267 R N 0.048 120.571 120.500 0.039 0.000 2.105 267 R HA 0.067 4.407 4.340 0.000 0.000 0.214 267 R C 1.381 177.694 176.300 0.022 0.000 1.091 267 R CA 0.969 57.084 56.100 0.025 0.000 1.007 267 R CB 0.299 30.612 30.300 0.022 0.000 0.912 267 R HN 0.299 nan 8.270 nan 0.000 0.450 268 G N -1.050 107.767 108.800 0.028 0.000 2.192 268 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 268 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 268 G C 0.727 175.641 174.900 0.022 0.000 0.999 268 G CA 0.408 45.521 45.100 0.023 0.000 0.659 268 G HN 0.357 nan 8.290 nan 0.000 0.503 269 T N -0.192 114.376 114.554 0.023 0.000 2.777 269 T HA 0.286 4.636 4.350 0.000 0.000 0.266 269 T C 0.842 175.555 174.700 0.022 0.000 1.040 269 T CA 1.462 63.574 62.100 0.020 0.000 1.141 269 T CB 0.231 69.110 68.868 0.018 0.000 0.868 269 T HN 0.485 nan 8.240 nan 0.000 0.444 270 L N 1.362 122.602 121.223 0.028 0.000 2.543 270 L HA 0.367 4.707 4.340 0.000 0.000 0.265 270 L C -0.987 175.900 176.870 0.030 0.000 0.945 270 L CA -0.737 54.119 54.840 0.027 0.000 0.869 270 L CB 1.943 44.014 42.059 0.020 0.000 1.294 270 L HN 0.112 nan 8.230 nan 0.000 0.405 271 S N 4.519 120.234 115.700 0.026 0.000 2.409 271 S HA 0.611 5.081 4.470 0.000 0.000 0.308 271 S C -0.297 174.297 174.600 -0.011 0.000 1.080 271 S CA -0.492 57.720 58.200 0.021 0.000 1.081 271 S CB 0.605 63.819 63.200 0.023 0.000 1.009 271 S HN 0.493 nan 8.310 nan 0.000 0.502 272 V N -0.270 119.609 119.914 -0.059 0.000 3.145 272 V HA 1.070 5.190 4.120 0.000 0.000 0.311 272 V C -0.213 175.620 176.094 -0.434 0.000 1.238 272 V CA -0.983 61.211 62.300 -0.178 0.000 1.066 272 V CB 1.064 32.779 31.823 -0.180 0.000 1.144 272 V HN 1.387 nan 8.190 nan 0.000 0.465 273 A N 0.017 122.458 122.820 -0.632 0.000 2.530 273 A HA 0.894 5.214 4.320 0.000 0.000 0.297 273 A C -0.568 176.651 177.584 -0.609 0.000 1.059 273 A CA 0.012 51.453 52.037 -0.994 0.000 0.782 273 A CB 0.860 19.678 19.000 -0.303 0.000 1.301 273 A HN 2.351 nan 8.150 nan 0.000 0.394 274 A N 1.524 123.969 122.820 -0.625 0.000 2.305 274 A HA 0.804 5.124 4.320 0.000 0.000 0.322 274 A C -0.522 177.167 177.584 0.175 0.000 1.187 274 A CA -0.481 51.536 52.037 -0.033 0.000 0.825 274 A CB 0.937 20.024 19.000 0.145 0.000 1.164 274 A HN 1.572 nan 8.150 nan 0.000 0.498 275 V N 2.877 122.883 119.914 0.153 0.000 2.789 275 V HA 0.305 4.425 4.120 0.000 0.000 0.311 275 V C -0.019 176.191 176.094 0.193 0.000 1.073 275 V CA -0.940 61.468 62.300 0.180 0.000 0.921 275 V CB 2.121 34.053 31.823 0.182 0.000 1.009 275 V HN 0.994 nan 8.190 nan 0.000 0.426 276 K N 2.030 122.533 120.400 0.172 0.000 2.219 276 K HA 0.586 4.906 4.320 0.000 0.000 0.258 276 K C 0.262 176.977 176.600 0.193 0.000 1.008 276 K CA -0.118 56.255 56.287 0.145 0.000 0.928 276 K CB 0.736 33.299 32.500 0.104 0.000 0.983 276 K HN 0.849 nan 8.250 nan 0.000 0.484 277 A N 3.780 126.647 122.820 0.078 0.000 2.450 277 A HA 0.197 4.517 4.320 0.000 0.000 0.255 277 A C -1.955 175.598 177.584 -0.051 0.000 1.096 277 A CA -1.182 50.848 52.037 -0.012 0.000 0.778 277 A CB -0.406 18.559 19.000 -0.059 0.000 1.031 277 A HN 0.447 nan 8.150 nan 0.000 0.494 278 P HA 0.282 nan 4.420 nan 0.000 0.269 278 P C 0.777 177.933 177.300 -0.240 0.000 1.217 278 P CA 1.345 64.424 63.100 -0.035 0.000 0.783 278 P CB 0.336 31.953 31.700 -0.138 0.000 0.898 279 G N 0.623 109.216 108.800 -0.346 0.000 2.801 279 G HA2 -0.153 3.807 3.960 0.000 0.000 0.244 279 G HA3 -0.153 3.807 3.960 0.000 0.000 0.244 279 G C -1.188 173.240 174.900 -0.787 0.000 1.385 279 G CA -0.394 44.462 45.100 -0.408 0.000 0.894 279 G HN 0.453 nan 8.290 nan 0.000 0.562 280 F N -0.084 119.906 119.950 0.067 0.000 2.581 280 F HA 0.665 5.192 4.527 0.000 0.000 0.311 280 F C 0.959 176.789 175.800 0.050 0.000 1.113 280 F CA 0.575 58.609 58.000 0.057 0.000 0.935 280 F CB 1.447 40.482 39.000 0.059 0.000 1.232 280 F HN 2.007 nan 8.300 nan 0.000 0.445 281 G N 2.137 111.055 108.800 0.197 0.000 2.539 281 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 281 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 281 G C 0.544 175.493 174.900 0.082 0.000 1.233 281 G CA 0.259 45.435 45.100 0.126 0.000 0.936 281 G HN 0.618 nan 8.290 nan 0.000 0.571 282 D N 0.141 120.583 120.400 0.070 0.000 2.158 282 D HA -0.146 4.494 4.640 0.000 0.000 0.197 282 D C 2.357 178.683 176.300 0.044 0.000 0.995 282 D CA 1.658 55.687 54.000 0.048 0.000 0.846 282 D CB -0.140 40.687 40.800 0.045 0.000 0.941 282 D HN 0.343 nan 8.370 nan 0.000 0.456 283 R N 1.341 121.882 120.500 0.068 0.000 2.139 283 R HA -0.131 4.209 4.340 0.000 0.000 0.243 283 R C 2.129 178.447 176.300 0.029 0.000 1.145 283 R CA 1.328 57.465 56.100 0.062 0.000 0.976 283 R CB -0.399 29.968 30.300 0.112 0.000 0.866 283 R HN 0.136 nan 8.270 nan 0.000 0.449 284 R N 0.117 120.627 120.500 0.017 0.000 2.062 284 R HA -0.075 4.265 4.340 0.000 0.000 0.231 284 R C 2.137 178.411 176.300 -0.044 0.000 1.136 284 R CA 1.938 58.018 56.100 -0.034 0.000 0.948 284 R CB -0.284 29.991 30.300 -0.041 0.000 0.845 284 R HN 0.155 nan 8.270 nan 0.000 0.430 285 K N 0.049 120.435 120.400 -0.024 0.000 2.103 285 K HA -0.215 4.105 4.320 0.000 0.000 0.207 285 K C 1.875 178.448 176.600 -0.046 0.000 1.048 285 K CA 1.850 58.117 56.287 -0.033 0.000 0.930 285 K CB -0.013 32.478 32.500 -0.015 0.000 0.716 285 K HN 0.059 nan 8.250 nan 0.000 0.444 286 E N 0.590 120.772 120.200 -0.030 0.000 2.118 286 E HA -0.148 4.202 4.350 0.000 0.000 0.195 286 E C 1.780 178.344 176.600 -0.059 0.000 0.992 286 E CA 1.612 57.991 56.400 -0.034 0.000 0.804 286 E CB -0.003 29.691 29.700 -0.010 0.000 0.741 286 E HN 0.360 nan 8.360 nan 0.000 0.458 287 M N -0.736 118.832 119.600 -0.053 0.000 2.349 287 M HA -0.008 4.472 4.480 0.000 0.000 0.266 287 M C 1.986 178.177 176.300 -0.183 0.000 1.076 287 M CA 0.635 55.895 55.300 -0.066 0.000 1.126 287 M CB -0.004 32.602 32.600 0.011 0.000 1.392 287 M HN 0.113 nan 8.290 nan 0.000 0.440 288 L N 0.133 121.260 121.223 -0.160 0.000 2.141 288 L HA -0.200 4.140 4.340 0.000 0.000 0.209 288 L C 2.312 179.073 176.870 -0.182 0.000 1.094 288 L CA 1.264 55.995 54.840 -0.181 0.000 0.763 288 L CB -0.384 41.602 42.059 -0.122 0.000 0.908 288 L HN 0.280 nan 8.230 nan 0.000 0.437 289 K N -0.428 119.879 120.400 -0.156 0.000 2.062 289 K HA -0.125 4.195 4.320 0.000 0.000 0.205 289 K C 1.642 178.117 176.600 -0.209 0.000 1.051 289 K CA 1.074 57.274 56.287 -0.144 0.000 0.941 289 K CB -0.130 32.309 32.500 -0.102 0.000 0.719 289 K HN 0.277 nan 8.250 nan 0.000 0.440 290 D N 1.216 121.442 120.400 -0.291 0.000 2.158 290 D HA -0.171 4.469 4.640 0.000 0.000 0.197 290 D C 1.911 177.861 176.300 -0.583 0.000 0.995 290 D CA 1.185 54.911 54.000 -0.455 0.000 0.846 290 D CB -0.031 40.376 40.800 -0.655 0.000 0.941 290 D HN 0.222 nan 8.370 nan 0.000 0.456 291 I N 1.243 121.483 120.570 -0.549 0.000 2.193 291 I HA -0.205 3.965 4.170 0.000 0.000 0.240 291 I C 2.717 178.706 176.117 -0.213 0.000 1.084 291 I CA 0.785 61.849 61.300 -0.394 0.000 1.365 291 I CB -0.350 37.474 38.000 -0.294 0.000 1.064 291 I HN -0.107 nan 8.210 nan 0.000 0.410 292 A N 1.089 123.806 122.820 -0.171 0.000 1.917 292 A HA -0.265 4.055 4.320 0.000 0.000 0.219 292 A C 2.546 180.072 177.584 -0.097 0.000 1.182 292 A CA 2.274 54.248 52.037 -0.105 0.000 0.633 292 A CB -0.958 17.989 19.000 -0.090 0.000 0.819 292 A HN 0.469 nan 8.150 nan 0.000 0.448 293 A N -0.595 122.150 122.820 -0.125 0.000 1.851 293 A HA -0.072 4.248 4.320 0.000 0.000 0.216 293 A C 2.156 179.690 177.584 -0.082 0.000 1.195 293 A CA 2.122 54.099 52.037 -0.100 0.000 0.622 293 A CB -1.087 17.844 19.000 -0.115 0.000 0.831 293 A HN 0.626 nan 8.150 nan 0.000 0.444 294 V N -0.261 119.590 119.914 -0.105 0.000 2.970 294 V HA -0.117 4.003 4.120 0.000 0.000 0.260 294 V C 2.332 178.405 176.094 -0.036 0.000 1.100 294 V CA 2.057 64.321 62.300 -0.059 0.000 1.122 294 V CB -1.074 30.719 31.823 -0.050 0.000 0.721 294 V HN 0.618 nan 8.190 nan 0.000 0.483 295 T N -0.480 114.046 114.554 -0.047 0.000 3.010 295 T HA 0.307 4.658 4.350 0.000 0.000 0.252 295 T C 1.533 176.224 174.700 -0.015 0.000 1.047 295 T CA 1.062 63.148 62.100 -0.024 0.000 1.140 295 T CB 0.242 69.098 68.868 -0.020 0.000 0.885 295 T HN 0.751 nan 8.240 nan 0.000 0.464 296 G N 1.083 109.870 108.800 -0.022 0.000 2.141 296 G HA2 0.072 4.032 3.960 0.000 0.000 0.195 296 G HA3 0.072 4.032 3.960 0.000 0.000 0.195 296 G C 0.206 175.107 174.900 0.001 0.000 1.012 296 G CA -0.296 44.798 45.100 -0.011 0.000 0.696 296 G HN 0.859 nan 8.290 nan 0.000 0.508 297 G N -1.528 107.267 108.800 -0.008 0.000 3.016 297 G HA2 0.887 4.847 3.960 0.000 0.000 0.270 297 G HA3 0.887 4.847 3.960 0.000 0.000 0.270 297 G C -0.583 174.303 174.900 -0.024 0.000 1.352 297 G CA 0.185 45.286 45.100 0.001 0.000 1.060 297 G HN 0.802 nan 8.290 nan 0.000 0.538 298 T N -0.372 114.169 114.554 -0.022 0.000 2.912 298 T HA 0.382 4.732 4.350 0.000 0.000 0.299 298 T C -0.436 174.251 174.700 -0.021 0.000 1.052 298 T CA -0.390 61.687 62.100 -0.039 0.000 0.996 298 T CB 1.909 70.738 68.868 -0.065 0.000 1.070 298 T HN 0.385 nan 8.240 nan 0.000 0.465 299 V N 3.707 123.604 119.914 -0.029 0.000 2.400 299 V HA 0.092 4.212 4.120 0.000 0.000 0.263 299 V C 0.803 176.916 176.094 0.031 0.000 1.026 299 V CA 0.008 62.302 62.300 -0.011 0.000 1.077 299 V CB -0.768 31.039 31.823 -0.027 0.000 1.054 299 V HN 0.770 nan 8.190 nan 0.000 0.477 300 I N 5.537 126.154 120.570 0.077 0.000 2.501 300 I HA 0.018 4.188 4.170 0.000 0.000 0.305 300 I C 0.957 177.157 176.117 0.138 0.000 1.197 300 I CA 0.390 61.800 61.300 0.183 0.000 1.793 300 I CB -0.346 37.774 38.000 0.201 0.000 1.521 300 I HN 0.722 nan 8.210 nan 0.000 0.843 301 S N 3.115 118.886 115.700 0.117 0.000 2.525 301 S HA 0.278 4.748 4.470 0.000 0.000 0.278 301 S C 0.957 175.616 174.600 0.099 0.000 1.234 301 S CA -0.864 57.383 58.200 0.078 0.000 1.058 301 S CB 1.872 65.099 63.200 0.044 0.000 0.983 301 S HN 0.377 nan 8.310 nan 0.000 0.495 302 E N 2.542 122.779 120.200 0.060 0.000 2.274 302 E HA -0.112 4.238 4.350 0.000 0.000 0.194 302 E C 1.426 178.056 176.600 0.050 0.000 0.996 302 E CA 0.811 57.240 56.400 0.048 0.000 0.840 302 E CB -0.172 29.539 29.700 0.017 0.000 0.772 302 E HN 0.845 nan 8.360 nan 0.000 0.491 303 E N 1.015 121.241 120.200 0.043 0.000 2.021 303 E HA -0.134 4.216 4.350 0.000 0.000 0.200 303 E C 1.517 178.141 176.600 0.040 0.000 1.015 303 E CA 0.826 57.247 56.400 0.034 0.000 0.824 303 E CB -0.218 29.497 29.700 0.026 0.000 0.762 303 E HN 0.216 nan 8.360 nan 0.000 0.454 304 L N 1.321 122.571 121.223 0.046 0.000 2.855 304 L HA 0.106 4.446 4.340 0.000 0.000 0.257 304 L C 0.587 177.503 176.870 0.076 0.000 1.206 304 L CA -0.154 54.712 54.840 0.043 0.000 1.042 304 L CB -1.468 40.605 42.059 0.023 0.000 1.321 304 L HN 0.202 nan 8.230 nan 0.000 0.417 305 G N 1.360 110.210 108.800 0.083 0.000 2.329 305 G HA2 -0.300 3.660 3.960 0.000 0.000 0.204 305 G HA3 -0.300 3.660 3.960 0.000 0.000 0.204 305 G C -0.775 174.253 174.900 0.213 0.000 0.435 305 G CA -0.146 45.016 45.100 0.103 0.000 0.977 305 G HN 0.328 nan 8.290 nan 0.000 0.366 306 F N 2.378 122.324 119.950 -0.007 0.000 2.925 306 F HA 0.440 4.967 4.527 0.000 0.000 0.347 306 F C -0.181 175.614 175.800 -0.008 0.000 1.187 306 F CA -1.317 56.678 58.000 -0.009 0.000 1.189 306 F CB 0.845 39.839 39.000 -0.011 0.000 1.479 306 F HN 0.420 nan 8.300 nan 0.000 0.645 307 K N 5.606 125.605 120.400 -0.669 0.000 2.295 307 K HA 0.354 4.674 4.320 0.000 0.000 0.270 307 K C 0.981 177.072 176.600 -0.848 0.000 1.011 307 K CA -0.465 55.478 56.287 -0.573 0.000 0.953 307 K CB 1.124 33.424 32.500 -0.332 0.000 0.956 307 K HN 0.736 nan 8.250 nan 0.000 0.477 308 L N 2.153 123.113 121.223 -0.437 0.000 2.056 308 L HA -0.203 4.137 4.340 0.000 0.000 0.207 308 L C 2.459 179.185 176.870 -0.240 0.000 1.078 308 L CA 1.116 55.773 54.840 -0.305 0.000 0.749 308 L CB -0.386 41.586 42.059 -0.146 0.000 0.901 308 L HN 0.761 nan 8.230 nan 0.000 0.433 309 E N 0.016 120.097 120.200 -0.197 0.000 2.171 309 E HA -0.246 4.104 4.350 0.000 0.000 0.197 309 E C 0.671 177.202 176.600 -0.115 0.000 0.997 309 E CA 1.297 57.622 56.400 -0.126 0.000 0.810 309 E CB -0.753 28.887 29.700 -0.100 0.000 0.738 309 E HN 0.539 nan 8.360 nan 0.000 0.467 310 N N 1.387 119.968 118.700 -0.197 0.000 2.375 310 N HA 0.201 4.941 4.740 0.000 0.000 0.220 310 N C -0.397 175.192 175.510 0.131 0.000 1.170 310 N CA 0.491 53.498 53.050 -0.071 0.000 0.833 310 N CB 0.607 39.051 38.487 -0.072 0.000 1.069 310 N HN 0.207 nan 8.380 nan 0.000 0.479 311 A N 0.368 123.237 122.820 0.082 0.000 2.274 311 A HA 0.464 4.784 4.320 0.000 0.000 0.309 311 A C 0.493 178.149 177.584 0.121 0.000 1.226 311 A CA -0.350 51.845 52.037 0.263 0.000 0.853 311 A CB 0.552 19.663 19.000 0.184 0.000 1.146 311 A HN 0.059 nan 8.150 nan 0.000 0.518 312 T N 2.416 117.039 114.554 0.114 0.000 2.910 312 T HA 0.197 4.547 4.350 0.000 0.000 0.293 312 T C 0.989 175.674 174.700 -0.025 0.000 1.015 312 T CA -0.182 61.934 62.100 0.027 0.000 1.094 312 T CB 0.677 69.555 68.868 0.016 0.000 0.968 312 T HN 0.570 nan 8.240 nan 0.000 0.521 313 L N 3.319 124.494 121.223 -0.080 0.000 2.869 313 L HA 0.113 4.453 4.340 0.000 0.000 0.259 313 L C 1.390 178.186 176.870 -0.122 0.000 1.162 313 L CA 0.789 55.518 54.840 -0.184 0.000 0.975 313 L CB -1.325 40.589 42.059 -0.242 0.000 1.217 313 L HN 0.773 nan 8.230 nan 0.000 0.418 314 S N -3.427 112.251 115.700 -0.038 0.000 2.684 314 S HA 0.127 4.597 4.470 0.000 0.000 0.268 314 S C 1.357 175.968 174.600 0.018 0.000 1.075 314 S CA -0.191 58.016 58.200 0.012 0.000 1.184 314 S CB -0.280 62.923 63.200 0.005 0.000 1.129 314 S HN 0.361 nan 8.310 nan 0.000 0.630 315 M N 2.518 122.122 119.600 0.007 0.000 2.492 315 M HA 0.299 4.779 4.480 0.000 0.000 0.262 315 M C 0.568 176.884 176.300 0.026 0.000 1.090 315 M CA 0.529 55.828 55.300 -0.001 0.000 1.110 315 M CB -0.336 32.264 32.600 -0.000 0.000 1.407 315 M HN 0.427 nan 8.290 nan 0.000 0.470 316 L N -0.483 120.772 121.223 0.053 0.000 2.257 316 L HA 0.744 5.084 4.340 0.000 0.000 0.290 316 L C 0.309 177.267 176.870 0.146 0.000 1.044 316 L CA -0.869 54.026 54.840 0.091 0.000 0.810 316 L CB 0.429 42.547 42.059 0.099 0.000 1.193 316 L HN 0.018 nan 8.230 nan 0.000 0.425 317 G N 4.040 112.895 108.800 0.092 0.000 2.583 317 G HA2 0.497 4.457 3.960 0.000 0.000 0.275 317 G HA3 0.497 4.457 3.960 0.000 0.000 0.275 317 G C -0.357 174.594 174.900 0.085 0.000 1.342 317 G CA -0.632 44.512 45.100 0.073 0.000 1.030 317 G HN 1.055 nan 8.290 nan 0.000 0.520 318 R N -2.802 117.700 120.500 0.003 0.000 2.728 318 R HA 0.715 5.055 4.340 0.000 0.000 0.274 318 R C -1.294 174.959 176.300 -0.079 0.000 1.030 318 R CA -0.645 55.404 56.100 -0.085 0.000 0.876 318 R CB 1.013 31.138 30.300 -0.291 0.000 1.259 318 R HN 1.187 nan 8.270 nan 0.000 0.468 319 A N 0.391 123.154 122.820 -0.095 0.000 2.593 319 A HA 0.404 4.724 4.320 0.000 0.000 0.290 319 A C -0.004 177.536 177.584 -0.074 0.000 1.126 319 A CA -0.788 51.214 52.037 -0.059 0.000 0.695 319 A CB 1.801 20.792 19.000 -0.015 0.000 1.290 319 A HN 0.888 nan 8.150 nan 0.000 0.414 320 E N -0.250 119.922 120.200 -0.048 0.000 2.150 320 E HA -0.065 4.285 4.350 0.000 0.000 0.193 320 E C 0.630 177.209 176.600 -0.035 0.000 0.985 320 E CA 0.970 57.343 56.400 -0.045 0.000 0.814 320 E CB 0.207 29.891 29.700 -0.027 0.000 0.752 320 E HN 0.424 nan 8.360 nan 0.000 0.466 321 R N 0.050 120.538 120.500 -0.020 0.000 2.561 321 R HA 0.321 4.661 4.340 0.000 0.000 0.266 321 R C -2.069 174.234 176.300 0.005 0.000 1.091 321 R CA -0.300 55.795 56.100 -0.010 0.000 0.927 321 R CB 1.910 32.206 30.300 -0.005 0.000 1.240 321 R HN -0.136 nan 8.270 nan 0.000 0.449 322 V N 4.451 124.371 119.914 0.011 0.000 2.487 322 V HA 0.514 4.634 4.120 0.000 0.000 0.298 322 V C -0.520 175.590 176.094 0.027 0.000 1.028 322 V CA -0.715 61.601 62.300 0.027 0.000 0.860 322 V CB 1.761 33.605 31.823 0.036 0.000 0.991 322 V HN 0.673 nan 8.190 nan 0.000 0.427 323 R N 5.644 126.158 120.500 0.024 0.000 2.360 323 R HA 0.700 5.040 4.340 0.000 0.000 0.318 323 R C -1.408 174.901 176.300 0.015 0.000 0.950 323 R CA -0.461 55.652 56.100 0.022 0.000 0.837 323 R CB 1.035 31.340 30.300 0.010 0.000 1.165 323 R HN 0.706 nan 8.270 nan 0.000 0.458 324 I N 3.519 124.124 120.570 0.058 0.000 2.406 324 I HA 0.321 4.491 4.170 0.000 0.000 0.290 324 I C -0.059 176.133 176.117 0.125 0.000 0.999 324 I CA -0.705 60.638 61.300 0.072 0.000 1.124 324 I CB 2.220 40.317 38.000 0.162 0.000 1.289 324 I HN 0.565 nan 8.210 nan 0.000 0.441 325 T N 3.889 118.406 114.554 -0.062 0.000 2.950 325 T HA 0.207 4.557 4.350 0.000 0.000 0.288 325 T C 0.909 175.235 174.700 -0.623 0.000 1.035 325 T CA -0.660 61.348 62.100 -0.153 0.000 1.028 325 T CB 2.147 70.943 68.868 -0.119 0.000 1.109 325 T HN 0.604 nan 8.240 nan 0.000 0.514 326 K N 0.344 120.249 120.400 -0.825 0.000 2.442 326 K HA -0.067 4.253 4.320 0.000 0.000 0.198 326 K C 0.326 176.652 176.600 -0.457 0.000 1.042 326 K CA 1.333 57.019 56.287 -1.002 0.000 0.958 326 K CB 0.202 32.402 32.500 -0.500 0.000 0.766 326 K HN 0.420 nan 8.250 nan 0.000 0.474 327 D N -0.629 119.581 120.400 -0.315 0.000 2.498 327 D HA 0.040 4.680 4.640 0.000 0.000 0.223 327 D C -0.345 175.827 176.300 -0.213 0.000 1.125 327 D CA 0.155 54.033 54.000 -0.202 0.000 0.835 327 D CB 0.948 41.671 40.800 -0.129 0.000 1.086 327 D HN 0.215 nan 8.370 nan 0.000 0.510 328 E N 0.316 120.363 120.200 -0.254 0.000 2.352 328 E HA 0.318 4.668 4.350 0.000 0.000 0.280 328 E C -1.463 174.941 176.600 -0.327 0.000 0.930 328 E CA -0.338 55.890 56.400 -0.286 0.000 0.765 328 E CB 2.048 31.632 29.700 -0.193 0.000 1.219 328 E HN -0.275 nan 8.360 nan 0.000 0.434 329 T N 2.328 116.570 114.554 -0.521 0.000 2.823 329 T HA 0.515 4.865 4.350 0.000 0.000 0.279 329 T C -0.963 173.588 174.700 -0.247 0.000 0.998 329 T CA -0.454 61.380 62.100 -0.443 0.000 0.994 329 T CB 1.567 69.975 68.868 -0.767 0.000 0.960 329 T HN 0.372 nan 8.240 nan 0.000 0.448 330 T N 3.356 117.867 114.554 -0.072 0.000 2.848 330 T HA 0.587 4.937 4.350 0.000 0.000 0.285 330 T C -0.368 174.369 174.700 0.062 0.000 0.995 330 T CA -0.568 61.534 62.100 0.003 0.000 0.970 330 T CB 0.880 69.734 68.868 -0.024 0.000 0.976 330 T HN 0.441 nan 8.240 nan 0.000 0.441 331 I N 2.960 123.594 120.570 0.106 0.000 2.390 331 I HA 0.406 4.576 4.170 0.000 0.000 0.283 331 I C -0.592 175.567 176.117 0.070 0.000 1.016 331 I CA -0.944 60.417 61.300 0.102 0.000 1.151 331 I CB 1.430 39.521 38.000 0.151 0.000 1.293 331 I HN 0.271 nan 8.210 nan 0.000 0.458 332 V N 5.023 124.959 119.914 0.036 0.000 2.435 332 V HA 0.651 4.771 4.120 0.000 0.000 0.290 332 V C 0.814 176.916 176.094 0.012 0.000 1.030 332 V CA -0.165 62.146 62.300 0.019 0.000 0.881 332 V CB 1.332 33.156 31.823 0.001 0.000 0.983 332 V HN 1.029 nan 8.190 nan 0.000 0.445 333 G N 3.618 112.426 108.800 0.013 0.000 2.255 333 G HA2 -0.100 3.860 3.960 0.000 0.000 0.239 333 G HA3 -0.100 3.860 3.960 0.000 0.000 0.239 333 G C 0.402 175.304 174.900 0.003 0.000 1.083 333 G CA -0.348 44.755 45.100 0.005 0.000 0.826 333 G HN 1.380 nan 8.290 nan 0.000 0.493 334 G N -0.300 108.511 108.800 0.017 0.000 2.313 334 G HA2 0.418 4.378 3.960 0.000 0.000 0.250 334 G HA3 0.418 4.378 3.960 0.000 0.000 0.250 334 G C 0.625 175.525 174.900 -0.000 0.000 1.281 334 G CA -0.078 45.029 45.100 0.012 0.000 0.917 334 G HN 0.486 nan 8.290 nan 0.000 0.501 335 K N 2.396 122.789 120.400 -0.012 0.000 2.576 335 K HA 0.178 4.498 4.320 0.000 0.000 0.209 335 K C 1.338 177.931 176.600 -0.012 0.000 1.049 335 K CA -0.238 56.040 56.287 -0.015 0.000 1.140 335 K CB 0.948 33.431 32.500 -0.028 0.000 0.871 335 K HN 0.536 nan 8.250 nan 0.000 0.479 336 G N 1.186 109.978 108.800 -0.013 0.000 2.572 336 G HA2 0.070 4.030 3.960 0.000 0.000 0.261 336 G HA3 0.070 4.030 3.960 0.000 0.000 0.261 336 G C -0.534 174.358 174.900 -0.014 0.000 1.197 336 G CA -0.576 44.513 45.100 -0.017 0.000 0.870 336 G HN 0.142 nan 8.290 nan 0.000 0.548 337 K N 0.637 121.028 120.400 -0.016 0.000 2.416 337 K HA 0.018 4.339 4.320 0.000 0.000 0.283 337 K C 1.341 177.933 176.600 -0.013 0.000 1.037 337 K CA -0.144 56.135 56.287 -0.014 0.000 0.995 337 K CB 1.373 33.864 32.500 -0.016 0.000 0.938 337 K HN 0.630 nan 8.250 nan 0.000 0.475 338 K N 3.503 123.898 120.400 -0.008 0.000 2.293 338 K HA -0.261 4.059 4.320 0.000 0.000 0.204 338 K C 0.676 177.271 176.600 -0.009 0.000 1.045 338 K CA 1.718 58.002 56.287 -0.005 0.000 0.933 338 K CB 0.212 32.710 32.500 -0.002 0.000 0.736 338 K HN 0.562 nan 8.250 nan 0.000 0.463 339 E N 0.590 120.782 120.200 -0.012 0.000 2.016 339 E HA -0.161 4.189 4.350 0.000 0.000 0.190 339 E C 1.777 178.366 176.600 -0.019 0.000 0.985 339 E CA 1.283 57.675 56.400 -0.014 0.000 0.802 339 E CB -0.122 29.570 29.700 -0.014 0.000 0.762 339 E HN 0.358 nan 8.360 nan 0.000 0.448 340 D N 1.050 121.435 120.400 -0.024 0.000 2.172 340 D HA -0.195 4.445 4.640 0.000 0.000 0.196 340 D C 2.078 178.356 176.300 -0.036 0.000 0.999 340 D CA 1.064 55.044 54.000 -0.033 0.000 0.856 340 D CB -0.240 40.537 40.800 -0.039 0.000 0.934 340 D HN 0.206 nan 8.370 nan 0.000 0.453 341 I N 1.222 121.774 120.570 -0.030 0.000 2.090 341 I HA -0.250 3.920 4.170 0.000 0.000 0.236 341 I C 2.294 178.401 176.117 -0.018 0.000 1.064 341 I CA 1.247 62.531 61.300 -0.028 0.000 1.324 341 I CB -0.331 37.661 38.000 -0.013 0.000 1.044 341 I HN -0.073 nan 8.210 nan 0.000 0.399 342 E N 0.849 121.043 120.200 -0.011 0.000 2.331 342 E HA -0.214 4.136 4.350 0.000 0.000 0.199 342 E C 2.164 178.757 176.600 -0.011 0.000 1.008 342 E CA 0.995 57.391 56.400 -0.007 0.000 0.843 342 E CB -0.165 29.531 29.700 -0.006 0.000 0.761 342 E HN 0.536 nan 8.360 nan 0.000 0.507 343 A N 1.543 124.353 122.820 -0.018 0.000 1.873 343 A HA -0.173 4.147 4.320 0.000 0.000 0.215 343 A C 2.026 179.597 177.584 -0.022 0.000 1.186 343 A CA 1.040 53.065 52.037 -0.020 0.000 0.616 343 A CB -0.117 18.868 19.000 -0.026 0.000 0.823 343 A HN 0.021 nan 8.150 nan 0.000 0.442 344 R N 0.084 120.567 120.500 -0.028 0.000 2.062 344 R HA 0.017 4.357 4.340 0.000 0.000 0.231 344 R C 2.023 178.315 176.300 -0.013 0.000 1.136 344 R CA 1.365 57.447 56.100 -0.029 0.000 0.948 344 R CB -1.339 28.931 30.300 -0.049 0.000 0.845 344 R HN 0.637 nan 8.270 nan 0.000 0.430 345 I N 1.821 122.387 120.570 -0.005 0.000 2.143 345 I HA -0.368 3.802 4.170 0.000 0.000 0.245 345 I C 1.859 177.977 176.117 0.002 0.000 1.068 345 I CA 1.570 62.873 61.300 0.005 0.000 1.326 345 I CB -0.458 37.547 38.000 0.009 0.000 1.028 345 I HN 0.198 nan 8.210 nan 0.000 0.412 346 N N 0.952 119.650 118.700 -0.003 0.000 2.173 346 N HA -0.074 4.666 4.740 0.000 0.000 0.184 346 N C 1.957 177.465 175.510 -0.004 0.000 1.025 346 N CA 1.584 54.632 53.050 -0.003 0.000 0.852 346 N CB -0.653 37.831 38.487 -0.005 0.000 0.998 346 N HN 0.414 nan 8.380 nan 0.000 0.427 347 G N 1.287 110.082 108.800 -0.008 0.000 2.479 347 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 347 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 347 G C 1.553 176.450 174.900 -0.006 0.000 1.115 347 G CA 0.111 45.206 45.100 -0.008 0.000 0.757 347 G HN 0.274 nan 8.290 nan 0.000 0.560 348 I N -0.493 120.074 120.570 -0.004 0.000 2.480 348 I HA 0.013 4.183 4.170 0.000 0.000 0.251 348 I C 2.607 178.724 176.117 0.000 0.000 1.124 348 I CA 0.780 62.079 61.300 -0.000 0.000 1.444 348 I CB 0.058 38.061 38.000 0.005 0.000 1.098 348 I HN 0.090 nan 8.210 nan 0.000 0.428 349 K N 0.598 120.999 120.400 0.001 0.000 2.097 349 K HA -0.155 4.165 4.320 0.000 0.000 0.205 349 K C 2.021 178.621 176.600 -0.000 0.000 1.050 349 K CA 1.133 57.420 56.287 0.001 0.000 0.938 349 K CB -0.043 32.458 32.500 0.001 0.000 0.718 349 K HN 0.278 nan 8.250 nan 0.000 0.442 350 K N 1.196 121.596 120.400 -0.001 0.000 2.026 350 K HA -0.194 4.126 4.320 0.000 0.000 0.208 350 K C 2.133 178.733 176.600 -0.000 0.000 1.048 350 K CA 1.430 57.717 56.287 -0.001 0.000 0.929 350 K CB -0.046 32.453 32.500 -0.002 0.000 0.713 350 K HN 0.218 nan 8.250 nan 0.000 0.439 351 E N 0.924 121.124 120.200 -0.000 0.000 2.409 351 E HA -0.159 4.191 4.350 0.000 0.000 0.198 351 E C 1.752 178.353 176.600 0.001 0.000 1.024 351 E CA 0.282 56.682 56.400 0.001 0.000 0.861 351 E CB 0.153 29.854 29.700 0.000 0.000 0.788 351 E HN 0.078 nan 8.360 nan 0.000 0.521 352 L N 1.056 122.278 121.223 -0.000 0.000 2.240 352 L HA -0.030 4.310 4.340 0.000 0.000 0.211 352 L C 1.532 178.402 176.870 0.000 0.000 1.106 352 L CA 1.577 56.416 54.840 -0.002 0.000 0.793 352 L CB 0.034 42.092 42.059 -0.003 0.000 0.927 352 L HN 0.081 nan 8.230 nan 0.000 0.446 353 E N -1.891 118.310 120.200 0.001 0.000 2.250 353 E HA -0.056 4.295 4.350 0.000 0.000 0.192 353 E C 1.565 178.167 176.600 0.004 0.000 0.986 353 E CA 1.100 57.502 56.400 0.003 0.000 0.849 353 E CB 0.093 29.794 29.700 0.002 0.000 0.797 353 E HN 0.390 nan 8.360 nan 0.000 0.482 354 T N 0.533 115.090 114.554 0.004 0.000 3.067 354 T HA 0.008 4.359 4.350 0.000 0.000 0.261 354 T C 0.788 175.493 174.700 0.009 0.000 1.110 354 T CA 0.404 62.508 62.100 0.006 0.000 1.113 354 T CB 0.139 69.011 68.868 0.006 0.000 0.917 354 T HN 0.030 nan 8.240 nan 0.000 0.499 355 T N 3.174 117.733 114.554 0.008 0.000 2.919 355 T HA 0.129 4.479 4.350 0.000 0.000 0.302 355 T C 0.854 175.562 174.700 0.014 0.000 1.031 355 T CA -0.351 61.755 62.100 0.011 0.000 1.127 355 T CB 0.757 69.628 68.868 0.005 0.000 0.952 355 T HN 0.411 nan 8.240 nan 0.000 0.540 356 D N 0.098 120.510 120.400 0.020 0.000 2.461 356 D HA -0.006 4.634 4.640 0.000 0.000 0.266 356 D C 0.688 177.006 176.300 0.031 0.000 1.085 356 D CA -0.095 53.919 54.000 0.022 0.000 0.887 356 D CB -0.130 40.683 40.800 0.021 0.000 1.309 356 D HN 0.510 nan 8.370 nan 0.000 0.498 357 S N 0.982 116.707 115.700 0.042 0.000 2.455 357 S HA 0.149 4.619 4.470 0.000 0.000 0.278 357 S C 0.940 175.581 174.600 0.068 0.000 1.216 357 S CA -0.511 57.727 58.200 0.064 0.000 1.055 357 S CB 1.706 64.960 63.200 0.089 0.000 0.939 357 S HN 0.060 nan 8.310 nan 0.000 0.494 358 E N 1.637 121.878 120.200 0.069 0.000 2.147 358 E HA -0.270 4.080 4.350 0.000 0.000 0.199 358 E C 1.174 177.820 176.600 0.078 0.000 1.005 358 E CA 1.849 58.286 56.400 0.063 0.000 0.810 358 E CB -0.371 29.368 29.700 0.065 0.000 0.736 358 E HN 0.930 nan 8.360 nan 0.000 0.460 359 Y N 1.162 121.471 120.300 0.015 0.000 2.114 359 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 359 Y C 2.323 178.237 175.900 0.024 0.000 1.143 359 Y CA 1.448 59.559 58.100 0.018 0.000 1.135 359 Y CB -0.615 37.855 38.460 0.017 0.000 0.980 359 Y HN -0.003 nan 8.280 nan 0.000 0.499 360 A N 0.561 123.334 122.820 -0.078 0.000 1.940 360 A HA -0.223 4.097 4.320 0.000 0.000 0.219 360 A C 2.314 179.811 177.584 -0.145 0.000 1.176 360 A CA 1.898 53.852 52.037 -0.138 0.000 0.631 360 A CB -0.660 18.341 19.000 0.002 0.000 0.814 360 A HN 0.565 nan 8.150 nan 0.000 0.446 361 R N -0.366 120.084 120.500 -0.084 0.000 2.082 361 R HA -0.152 4.188 4.340 0.000 0.000 0.234 361 R C 2.174 178.421 176.300 -0.088 0.000 1.136 361 R CA 1.736 57.799 56.100 -0.061 0.000 0.935 361 R CB -0.449 29.837 30.300 -0.025 0.000 0.842 361 R HN 0.680 nan 8.270 nan 0.000 0.430 362 E N 0.839 120.972 120.200 -0.112 0.000 2.171 362 E HA -0.249 4.101 4.350 0.000 0.000 0.197 362 E C 1.950 178.467 176.600 -0.138 0.000 0.997 362 E CA 1.675 58.012 56.400 -0.106 0.000 0.810 362 E CB -0.056 29.588 29.700 -0.093 0.000 0.738 362 E HN 0.465 nan 8.360 nan 0.000 0.467 363 K N 0.528 120.786 120.400 -0.237 0.000 2.062 363 K HA -0.102 4.218 4.320 0.000 0.000 0.205 363 K C 2.061 178.605 176.600 -0.094 0.000 1.051 363 K CA 0.912 57.080 56.287 -0.198 0.000 0.941 363 K CB -0.249 32.066 32.500 -0.309 0.000 0.719 363 K HN -0.011 nan 8.250 nan 0.000 0.440 364 L N 1.904 123.079 121.223 -0.081 0.000 2.131 364 L HA -0.132 4.208 4.340 0.000 0.000 0.210 364 L C 2.659 179.517 176.870 -0.020 0.000 1.092 364 L CA 1.421 56.241 54.840 -0.033 0.000 0.759 364 L CB -0.510 41.532 42.059 -0.028 0.000 0.903 364 L HN 0.202 nan 8.230 nan 0.000 0.435 365 Q N 0.159 119.938 119.800 -0.034 0.000 2.077 365 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 365 Q C 2.106 178.099 176.000 -0.012 0.000 0.989 365 Q CA 2.133 57.924 55.803 -0.021 0.000 0.853 365 Q CB -0.404 28.317 28.738 -0.028 0.000 0.907 365 Q HN 0.770 nan 8.270 nan 0.000 0.418 366 E N 0.196 120.383 120.200 -0.023 0.000 2.072 366 E HA -0.139 4.211 4.350 0.000 0.000 0.191 366 E C 2.068 178.666 176.600 -0.004 0.000 0.985 366 E CA 0.618 57.005 56.400 -0.022 0.000 0.801 366 E CB -0.322 29.356 29.700 -0.036 0.000 0.750 366 E HN 0.205 nan 8.360 nan 0.000 0.452 367 R N 0.266 120.782 120.500 0.027 0.000 2.081 367 R HA -0.114 4.226 4.340 0.000 0.000 0.235 367 R C 2.516 178.880 176.300 0.108 0.000 1.131 367 R CA 1.338 57.503 56.100 0.110 0.000 0.960 367 R CB -0.492 29.880 30.300 0.120 0.000 0.856 367 R HN 0.189 nan 8.270 nan 0.000 0.436 368 L N 0.700 121.956 121.223 0.056 0.000 2.042 368 L HA -0.133 4.207 4.340 0.000 0.000 0.210 368 L C 2.120 179.018 176.870 0.047 0.000 1.076 368 L CA 2.099 56.965 54.840 0.045 0.000 0.749 368 L CB -0.598 41.475 42.059 0.022 0.000 0.893 368 L HN 0.141 nan 8.230 nan 0.000 0.432 369 A N -1.398 121.441 122.820 0.033 0.000 2.067 369 A HA -0.100 4.220 4.320 0.000 0.000 0.217 369 A C 2.244 179.848 177.584 0.035 0.000 1.156 369 A CA 1.194 53.248 52.037 0.028 0.000 0.683 369 A CB -0.354 18.652 19.000 0.010 0.000 0.808 369 A HN 0.504 nan 8.150 nan 0.000 0.455 370 K N -0.272 120.153 120.400 0.041 0.000 2.021 370 K HA 0.077 4.397 4.320 0.000 0.000 0.205 370 K C 1.780 178.464 176.600 0.140 0.000 1.047 370 K CA 1.135 57.447 56.287 0.041 0.000 0.943 370 K CB -0.331 32.126 32.500 -0.072 0.000 0.725 370 K HN 0.410 nan 8.250 nan 0.000 0.439 371 L N 1.305 122.641 121.223 0.187 0.000 1.976 371 L HA -0.094 4.246 4.340 0.000 0.000 0.209 371 L C 1.384 178.310 176.870 0.094 0.000 1.071 371 L CA 0.568 55.499 54.840 0.151 0.000 0.746 371 L CB -0.594 41.530 42.059 0.108 0.000 0.890 371 L HN 0.118 nan 8.230 nan 0.000 0.432 372 A N -0.607 122.257 122.820 0.073 0.000 2.406 372 A HA 0.402 4.722 4.320 0.000 0.000 0.243 372 A C 1.364 178.991 177.584 0.072 0.000 1.082 372 A CA 0.437 52.509 52.037 0.059 0.000 0.786 372 A CB -0.014 19.012 19.000 0.043 0.000 1.029 372 A HN 0.604 nan 8.150 nan 0.000 0.495 373 G N -0.044 108.805 108.800 0.082 0.000 2.550 373 G HA2 0.084 4.044 3.960 0.000 0.000 0.233 373 G HA3 0.084 4.044 3.960 0.000 0.000 0.233 373 G C 1.782 176.776 174.900 0.156 0.000 1.170 373 G CA 1.168 46.340 45.100 0.121 0.000 0.693 373 G HN 3.027 nan 8.290 nan 0.000 0.512 374 G N -1.649 107.218 108.800 0.112 0.000 2.509 374 G HA2 0.085 4.045 3.960 0.000 0.000 0.256 374 G HA3 0.085 4.045 3.960 0.000 0.000 0.256 374 G C 0.095 175.030 174.900 0.059 0.000 1.152 374 G CA 1.040 46.202 45.100 0.103 0.000 0.951 374 G HN 1.771 nan 8.290 nan 0.000 0.559 375 V N 1.459 121.386 119.914 0.022 0.000 2.454 375 V HA 0.655 4.775 4.120 0.000 0.000 0.267 375 V C 0.714 176.706 176.094 -0.171 0.000 0.993 375 V CA 0.070 62.341 62.300 -0.048 0.000 0.836 375 V CB 0.670 32.484 31.823 -0.015 0.000 1.055 375 V HN 1.989 nan 8.190 nan 0.000 0.452 376 A N 4.460 127.088 122.820 -0.320 0.000 2.537 376 A HA 0.497 4.817 4.320 0.000 0.000 0.260 376 A C -0.063 177.300 177.584 -0.368 0.000 1.082 376 A CA 0.388 52.035 52.037 -0.650 0.000 0.765 376 A CB 0.117 18.688 19.000 -0.714 0.000 1.019 376 A HN 0.623 nan 8.150 nan 0.000 0.507 377 V N 4.358 124.081 119.914 -0.319 0.000 2.581 377 V HA 0.386 4.506 4.120 0.000 0.000 0.303 377 V C 0.099 176.107 176.094 -0.143 0.000 1.041 377 V CA -0.352 61.847 62.300 -0.168 0.000 0.907 377 V CB 1.831 33.597 31.823 -0.096 0.000 0.994 377 V HN 0.718 nan 8.190 nan 0.000 0.442 378 I N 5.022 125.536 120.570 -0.094 0.000 2.503 378 I HA 0.365 4.535 4.170 0.000 0.000 0.277 378 I C 0.123 176.228 176.117 -0.020 0.000 1.078 378 I CA -0.629 60.628 61.300 -0.072 0.000 1.184 378 I CB 0.590 38.538 38.000 -0.087 0.000 1.353 378 I HN 0.461 nan 8.210 nan 0.000 0.490 379 R N 4.055 124.548 120.500 -0.012 0.000 2.446 379 R HA 0.159 4.499 4.340 0.000 0.000 0.314 379 R C -0.457 175.870 176.300 0.044 0.000 1.003 379 R CA -0.132 55.978 56.100 0.015 0.000 1.018 379 R CB 0.601 30.908 30.300 0.012 0.000 0.945 379 R HN 0.244 nan 8.270 nan 0.000 0.419 380 V N 3.177 123.140 119.914 0.081 0.000 2.406 380 V HA 0.286 4.406 4.120 0.000 0.000 0.272 380 V C 1.077 177.236 176.094 0.109 0.000 1.043 380 V CA -0.574 61.816 62.300 0.150 0.000 0.915 380 V CB 1.439 33.388 31.823 0.208 0.000 0.988 380 V HN 0.836 nan 8.190 nan 0.000 0.466 381 G N 3.329 112.199 108.800 0.117 0.000 2.356 381 G HA2 0.710 4.670 3.960 0.000 0.000 0.298 381 G HA3 0.710 4.670 3.960 0.000 0.000 0.298 381 G C -0.175 174.769 174.900 0.073 0.000 1.145 381 G CA 0.409 45.555 45.100 0.077 0.000 0.850 381 G HN 1.081 nan 8.290 nan 0.000 0.487 382 A N 0.965 123.810 122.820 0.041 0.000 2.701 382 A HA 0.936 5.256 4.320 0.000 0.000 0.290 382 A C 0.555 178.148 177.584 0.016 0.000 1.267 382 A CA 0.346 52.397 52.037 0.023 0.000 0.709 382 A CB 0.729 19.733 19.000 0.006 0.000 1.352 382 A HN 1.797 nan 8.150 nan 0.000 0.519 383 A N -1.907 120.917 122.820 0.006 0.000 2.167 383 A HA 0.531 4.851 4.320 0.000 0.000 0.184 383 A C 0.573 178.156 177.584 -0.001 0.000 1.675 383 A CA 1.310 53.350 52.037 0.004 0.000 1.215 383 A CB 0.041 19.044 19.000 0.005 0.000 1.427 383 A HN 0.816 nan 8.150 nan 0.000 0.457 384 T N -0.804 113.746 114.554 -0.006 0.000 2.924 384 T HA 0.349 4.699 4.350 0.000 0.000 0.291 384 T C 0.618 175.311 174.700 -0.012 0.000 1.045 384 T CA -0.220 61.874 62.100 -0.009 0.000 1.015 384 T CB 2.255 71.115 68.868 -0.013 0.000 1.103 384 T HN 0.303 nan 8.240 nan 0.000 0.496 385 E N 0.587 120.779 120.200 -0.012 0.000 2.268 385 E HA -0.118 4.232 4.350 0.000 0.000 0.195 385 E C 1.327 177.914 176.600 -0.022 0.000 0.995 385 E CA 1.163 57.554 56.400 -0.014 0.000 0.836 385 E CB 0.130 29.823 29.700 -0.013 0.000 0.763 385 E HN 0.645 nan 8.360 nan 0.000 0.491 386 T N 0.441 114.980 114.554 -0.024 0.000 2.668 386 T HA -0.168 4.182 4.350 0.000 0.000 0.258 386 T C 1.673 176.349 174.700 -0.040 0.000 1.051 386 T CA 1.189 63.270 62.100 -0.032 0.000 1.155 386 T CB -0.389 68.462 68.868 -0.029 0.000 0.864 386 T HN 0.286 nan 8.240 nan 0.000 0.413 387 E N 0.547 120.725 120.200 -0.036 0.000 2.187 387 E HA -0.212 4.138 4.350 0.000 0.000 0.199 387 E C 2.067 178.630 176.600 -0.062 0.000 1.004 387 E CA 0.943 57.316 56.400 -0.046 0.000 0.813 387 E CB -0.176 29.506 29.700 -0.031 0.000 0.736 387 E HN 0.271 nan 8.360 nan 0.000 0.468 388 L N 1.213 122.410 121.223 -0.044 0.000 2.007 388 L HA -0.130 4.210 4.340 0.000 0.000 0.205 388 L C 2.122 178.958 176.870 -0.056 0.000 1.073 388 L CA 1.876 56.690 54.840 -0.043 0.000 0.744 388 L CB -0.328 41.720 42.059 -0.018 0.000 0.898 388 L HN -0.056 nan 8.230 nan 0.000 0.435 389 K N -0.546 119.828 120.400 -0.043 0.000 2.127 389 K HA -0.263 4.057 4.320 0.000 0.000 0.208 389 K C 2.084 178.654 176.600 -0.050 0.000 1.047 389 K CA 1.757 58.020 56.287 -0.039 0.000 0.927 389 K CB -0.287 32.186 32.500 -0.046 0.000 0.716 389 K HN 0.472 nan 8.250 nan 0.000 0.450 390 E N 1.539 121.692 120.200 -0.079 0.000 2.016 390 E HA -0.166 4.184 4.350 0.000 0.000 0.190 390 E C 1.796 178.287 176.600 -0.182 0.000 0.985 390 E CA 1.268 57.610 56.400 -0.096 0.000 0.802 390 E CB 0.156 29.798 29.700 -0.097 0.000 0.762 390 E HN 0.217 nan 8.360 nan 0.000 0.448 391 K N 0.675 120.893 120.400 -0.303 0.000 2.063 391 K HA -0.204 4.116 4.320 0.000 0.000 0.208 391 K C 2.249 178.485 176.600 -0.607 0.000 1.048 391 K CA 1.483 57.341 56.287 -0.714 0.000 0.928 391 K CB -0.202 31.908 32.500 -0.650 0.000 0.713 391 K HN -0.097 nan 8.250 nan 0.000 0.442 392 K N 1.152 121.421 120.400 -0.218 0.000 2.015 392 K HA -0.261 4.059 4.320 0.000 0.000 0.216 392 K C 2.006 178.600 176.600 -0.010 0.000 1.052 392 K CA 2.095 58.355 56.287 -0.045 0.000 0.937 392 K CB -0.724 31.777 32.500 0.001 0.000 0.719 392 K HN 0.223 nan 8.250 nan 0.000 0.446 393 H N -0.126 118.883 119.070 -0.102 0.000 2.267 393 H HA -0.035 4.521 4.556 0.000 0.000 0.297 393 H C 2.236 177.524 175.328 -0.067 0.000 1.080 393 H CA 2.595 58.602 56.048 -0.068 0.000 1.278 393 H CB -0.174 29.546 29.762 -0.070 0.000 1.365 393 H HN 0.278 nan 8.280 nan 0.000 0.489 394 R N -0.481 119.970 120.500 -0.082 0.000 2.115 394 R HA -0.194 4.146 4.340 0.000 0.000 0.239 394 R C 2.423 178.722 176.300 -0.002 0.000 1.133 394 R CA 2.368 58.400 56.100 -0.113 0.000 0.935 394 R CB -0.621 29.559 30.300 -0.200 0.000 0.853 394 R HN 0.416 nan 8.270 nan 0.000 0.433 395 F N 0.127 120.052 119.950 -0.042 0.000 2.134 395 F HA -0.203 4.324 4.527 0.000 0.000 0.299 395 F C 2.632 178.389 175.800 -0.072 0.000 1.097 395 F CA 1.001 58.973 58.000 -0.047 0.000 1.264 395 F CB -0.242 38.740 39.000 -0.030 0.000 1.001 395 F HN 0.322 nan 8.300 nan 0.000 0.479 396 E N 0.716 120.971 120.200 0.092 0.000 2.077 396 E HA -0.230 4.121 4.350 0.000 0.000 0.193 396 E C 1.688 178.249 176.600 -0.065 0.000 0.989 396 E CA 1.594 57.991 56.400 -0.005 0.000 0.800 396 E CB -0.011 29.663 29.700 -0.043 0.000 0.746 396 E HN 0.303 nan 8.360 nan 0.000 0.452 397 D N 0.145 120.457 120.400 -0.146 0.000 2.084 397 D HA -0.158 4.482 4.640 0.000 0.000 0.194 397 D C 1.903 178.167 176.300 -0.060 0.000 0.990 397 D CA 1.334 55.246 54.000 -0.148 0.000 0.826 397 D CB -0.454 40.210 40.800 -0.226 0.000 0.971 397 D HN 0.273 nan 8.370 nan 0.000 0.453 398 A N 1.086 123.898 122.820 -0.014 0.000 1.927 398 A HA -0.218 4.102 4.320 0.000 0.000 0.220 398 A C 2.169 179.751 177.584 -0.005 0.000 1.185 398 A CA 1.454 53.499 52.037 0.014 0.000 0.639 398 A CB -0.800 18.245 19.000 0.075 0.000 0.820 398 A HN 0.256 nan 8.150 nan 0.000 0.451 399 L N 0.658 121.877 121.223 -0.006 0.000 1.961 399 L HA -0.177 4.163 4.340 0.000 0.000 0.210 399 L C 1.984 178.837 176.870 -0.029 0.000 1.072 399 L CA 2.495 57.322 54.840 -0.023 0.000 0.749 399 L CB -0.989 41.056 42.059 -0.024 0.000 0.889 399 L HN 0.415 nan 8.230 nan 0.000 0.432 400 N N 0.322 119.000 118.700 -0.035 0.000 2.137 400 N HA -0.231 4.509 4.740 0.000 0.000 0.190 400 N C 1.764 177.256 175.510 -0.030 0.000 1.017 400 N CA 1.677 54.705 53.050 -0.036 0.000 0.859 400 N CB -0.514 37.946 38.487 -0.045 0.000 1.002 400 N HN 0.573 nan 8.380 nan 0.000 0.428 401 A N 1.237 124.040 122.820 -0.030 0.000 1.841 401 A HA -0.161 4.159 4.320 0.000 0.000 0.216 401 A C 2.466 180.038 177.584 -0.019 0.000 1.199 401 A CA 2.444 54.467 52.037 -0.024 0.000 0.621 401 A CB -1.344 17.643 19.000 -0.022 0.000 0.835 401 A HN 0.340 nan 8.150 nan 0.000 0.445 402 T N 0.183 114.725 114.554 -0.019 0.000 2.665 402 T HA -0.210 4.140 4.350 0.000 0.000 0.268 402 T C 1.994 176.684 174.700 -0.017 0.000 1.035 402 T CA 1.665 63.755 62.100 -0.017 0.000 1.151 402 T CB -0.365 68.491 68.868 -0.019 0.000 0.862 402 T HN 0.489 nan 8.240 nan 0.000 0.438 403 R N 1.162 121.650 120.500 -0.020 0.000 2.083 403 R HA 0.007 4.347 4.340 0.000 0.000 0.237 403 R C 2.887 179.177 176.300 -0.015 0.000 1.137 403 R CA 1.428 57.517 56.100 -0.019 0.000 0.951 403 R CB -0.661 29.624 30.300 -0.024 0.000 0.851 403 R HN 0.434 nan 8.270 nan 0.000 0.434 404 A N 1.516 124.327 122.820 -0.016 0.000 1.898 404 A HA -0.046 4.274 4.320 0.000 0.000 0.216 404 A C 2.449 180.028 177.584 -0.010 0.000 1.181 404 A CA 1.485 53.515 52.037 -0.013 0.000 0.620 404 A CB -0.574 18.417 19.000 -0.014 0.000 0.819 404 A HN 0.378 nan 8.150 nan 0.000 0.442 405 A N -0.455 122.359 122.820 -0.011 0.000 1.948 405 A HA -0.092 4.228 4.320 0.000 0.000 0.220 405 A C 2.182 179.762 177.584 -0.006 0.000 1.177 405 A CA 2.030 54.062 52.037 -0.008 0.000 0.636 405 A CB -0.892 18.102 19.000 -0.010 0.000 0.815 405 A HN 0.443 nan 8.150 nan 0.000 0.449 406 V N -0.131 119.779 119.914 -0.007 0.000 2.548 406 V HA -0.211 3.909 4.120 0.000 0.000 0.249 406 V C 2.311 178.404 176.094 -0.002 0.000 1.055 406 V CA 1.974 64.272 62.300 -0.004 0.000 1.065 406 V CB -0.769 31.051 31.823 -0.005 0.000 0.681 406 V HN 0.639 nan 8.190 nan 0.000 0.462 407 E N 0.350 120.548 120.200 -0.003 0.000 2.051 407 E HA -0.186 4.164 4.350 0.000 0.000 0.192 407 E C 1.228 177.829 176.600 0.001 0.000 0.991 407 E CA 1.322 57.721 56.400 -0.001 0.000 0.799 407 E CB -0.010 29.689 29.700 -0.002 0.000 0.748 407 E HN 0.641 nan 8.360 nan 0.000 0.449 408 E N -0.289 119.911 120.200 0.000 0.000 2.995 408 E HA 0.242 4.592 4.350 0.000 0.000 0.203 408 E C -0.040 176.561 176.600 0.001 0.000 0.980 408 E CA -0.066 56.335 56.400 0.001 0.000 1.172 408 E CB 1.259 30.959 29.700 0.002 0.000 1.088 408 E HN 0.263 nan 8.360 nan 0.000 0.463 409 G N 1.999 110.800 108.800 0.000 0.000 2.749 409 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 409 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 409 G C -0.051 174.849 174.900 -0.001 0.000 1.364 409 G CA -0.001 45.099 45.100 0.001 0.000 0.888 409 G HN 0.337 nan 8.290 nan 0.000 0.566 410 I N -2.485 118.085 120.570 -0.000 0.000 2.785 410 I HA 0.895 5.065 4.170 0.000 0.000 0.302 410 I C 0.343 176.460 176.117 0.000 0.000 1.069 410 I CA -1.287 60.012 61.300 -0.002 0.000 1.045 410 I CB 2.131 40.128 38.000 -0.004 0.000 1.236 410 I HN 1.163 nan 8.210 nan 0.000 0.429 411 V N 0.277 120.191 119.914 -0.001 0.000 3.102 411 V HA 0.708 4.828 4.120 0.000 0.000 0.312 411 V C -2.860 173.233 176.094 -0.002 0.000 1.135 411 V CA -2.664 59.637 62.300 0.002 0.000 1.022 411 V CB 1.285 33.110 31.823 0.003 0.000 1.056 411 V HN 0.630 nan 8.190 nan 0.000 0.436 412 P HA 0.266 nan 4.420 nan 0.000 0.264 412 P C 0.394 177.685 177.300 -0.015 0.000 1.193 412 P CA 0.908 64.004 63.100 -0.006 0.000 0.763 412 P CB 0.493 32.196 31.700 0.005 0.000 0.810 413 G N 2.016 110.798 108.800 -0.029 0.000 2.494 413 G HA2 0.412 4.372 3.960 0.000 0.000 0.270 413 G HA3 0.412 4.372 3.960 0.000 0.000 0.270 413 G C 0.677 175.549 174.900 -0.048 0.000 1.423 413 G CA -0.321 44.757 45.100 -0.036 0.000 1.055 413 G HN 0.777 nan 8.290 nan 0.000 0.536 414 G N -2.010 106.757 108.800 -0.055 0.000 2.283 414 G HA2 0.201 4.161 3.960 0.000 0.000 0.280 414 G HA3 0.201 4.161 3.960 0.000 0.000 0.280 414 G C 1.559 176.438 174.900 -0.037 0.000 1.029 414 G CA 1.226 46.289 45.100 -0.063 0.000 0.840 414 G HN 2.462 nan 8.290 nan 0.000 0.505 415 G N -2.602 106.185 108.800 -0.022 0.000 2.284 415 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 415 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 415 G C 1.573 176.473 174.900 -0.000 0.000 0.997 415 G CA 1.351 46.446 45.100 -0.008 0.000 0.621 415 G HN 1.504 nan 8.290 nan 0.000 0.534 416 V N 0.900 120.811 119.914 -0.005 0.000 2.317 416 V HA -0.266 3.854 4.120 0.000 0.000 0.251 416 V C 2.961 179.067 176.094 0.019 0.000 1.065 416 V CA 3.194 65.500 62.300 0.009 0.000 1.049 416 V CB -1.098 30.724 31.823 -0.001 0.000 0.651 416 V HN 0.578 nan 8.190 nan 0.000 0.450 417 T N 0.078 114.639 114.554 0.011 0.000 2.746 417 T HA -0.131 4.219 4.350 0.000 0.000 0.267 417 T C 1.882 176.592 174.700 0.017 0.000 1.039 417 T CA 1.493 63.602 62.100 0.015 0.000 1.142 417 T CB -0.305 68.568 68.868 0.009 0.000 0.866 417 T HN 0.317 nan 8.240 nan 0.000 0.444 418 L N 0.382 121.612 121.223 0.013 0.000 2.131 418 L HA -0.064 4.277 4.340 0.000 0.000 0.210 418 L C 2.410 179.291 176.870 0.019 0.000 1.092 418 L CA 1.001 55.849 54.840 0.013 0.000 0.759 418 L CB -0.515 41.549 42.059 0.010 0.000 0.903 418 L HN 0.287 nan 8.230 nan 0.000 0.435 419 L N -0.911 120.326 121.223 0.024 0.000 2.027 419 L HA -0.176 4.164 4.340 0.000 0.000 0.206 419 L C 2.696 179.587 176.870 0.035 0.000 1.074 419 L CA 0.892 55.751 54.840 0.032 0.000 0.745 419 L CB -0.562 41.522 42.059 0.042 0.000 0.898 419 L HN 0.230 nan 8.230 nan 0.000 0.433 420 R N 0.344 120.867 120.500 0.038 0.000 2.241 420 R HA -0.080 4.260 4.340 0.000 0.000 0.224 420 R C 2.058 178.375 176.300 0.029 0.000 1.101 420 R CA 1.127 57.250 56.100 0.038 0.000 0.995 420 R CB -0.901 29.424 30.300 0.040 0.000 0.870 420 R HN 0.362 nan 8.270 nan 0.000 0.463 421 A N 0.874 123.708 122.820 0.024 0.000 2.016 421 A HA -0.002 4.318 4.320 0.000 0.000 0.217 421 A C 2.192 179.787 177.584 0.018 0.000 1.162 421 A CA 0.415 52.463 52.037 0.019 0.000 0.662 421 A CB -0.295 18.715 19.000 0.015 0.000 0.812 421 A HN 0.160 nan 8.150 nan 0.000 0.450 422 I N 0.754 121.336 120.570 0.020 0.000 2.113 422 I HA -0.351 3.819 4.170 0.000 0.000 0.242 422 I C 2.735 178.863 176.117 0.018 0.000 1.064 422 I CA 1.788 63.099 61.300 0.019 0.000 1.320 422 I CB -0.573 37.440 38.000 0.022 0.000 1.028 422 I HN 0.356 nan 8.210 nan 0.000 0.406 423 S N 1.336 117.048 115.700 0.020 0.000 2.380 423 S HA -0.286 4.184 4.470 0.000 0.000 0.229 423 S C 2.250 176.859 174.600 0.014 0.000 1.043 423 S CA 1.427 59.637 58.200 0.017 0.000 1.038 423 S CB -0.803 62.409 63.200 0.020 0.000 0.872 423 S HN 0.576 nan 8.310 nan 0.000 0.456 424 A N 1.481 124.310 122.820 0.014 0.000 1.902 424 A HA -0.014 4.306 4.320 0.000 0.000 0.217 424 A C 2.421 180.011 177.584 0.011 0.000 1.181 424 A CA 1.718 53.762 52.037 0.012 0.000 0.623 424 A CB -0.997 18.011 19.000 0.012 0.000 0.818 424 A HN 0.405 nan 8.150 nan 0.000 0.443 425 V N 0.226 120.146 119.914 0.011 0.000 2.358 425 V HA -0.210 3.910 4.120 0.000 0.000 0.246 425 V C 2.432 178.532 176.094 0.009 0.000 1.047 425 V CA 1.898 64.204 62.300 0.010 0.000 1.035 425 V CB -0.890 30.940 31.823 0.010 0.000 0.658 425 V HN 0.510 nan 8.190 nan 0.000 0.452 426 E N 0.226 120.433 120.200 0.010 0.000 2.049 426 E HA -0.240 4.110 4.350 0.000 0.000 0.198 426 E C 2.297 178.902 176.600 0.008 0.000 1.007 426 E CA 1.410 57.816 56.400 0.009 0.000 0.809 426 E CB -0.327 29.379 29.700 0.010 0.000 0.749 426 E HN 0.599 nan 8.360 nan 0.000 0.450 427 E N 0.724 120.929 120.200 0.008 0.000 2.097 427 E HA -0.196 4.154 4.350 0.000 0.000 0.196 427 E C 2.238 178.842 176.600 0.007 0.000 1.000 427 E CA 0.590 56.994 56.400 0.007 0.000 0.804 427 E CB -0.384 29.321 29.700 0.008 0.000 0.740 427 E HN 0.154 nan 8.360 nan 0.000 0.454 428 L N 1.072 122.299 121.223 0.007 0.000 1.994 428 L HA -0.130 4.210 4.340 0.000 0.000 0.208 428 L C 2.263 179.137 176.870 0.006 0.000 1.071 428 L CA 1.447 56.291 54.840 0.006 0.000 0.745 428 L CB -0.645 41.418 42.059 0.006 0.000 0.892 428 L HN 0.039 nan 8.230 nan 0.000 0.431 429 I N -0.157 120.417 120.570 0.006 0.000 2.145 429 I HA -0.392 3.778 4.170 0.000 0.000 0.244 429 I C 2.364 178.484 176.117 0.005 0.000 1.075 429 I CA 1.798 63.102 61.300 0.006 0.000 1.332 429 I CB -0.578 37.426 38.000 0.006 0.000 1.033 429 I HN 0.295 nan 8.210 nan 0.000 0.410 430 K N 0.859 121.262 120.400 0.005 0.000 2.362 430 K HA -0.179 4.141 4.320 0.000 0.000 0.202 430 K C 1.556 178.158 176.600 0.004 0.000 1.045 430 K CA 1.174 57.464 56.287 0.005 0.000 0.936 430 K CB -0.118 32.385 32.500 0.005 0.000 0.747 430 K HN 0.426 nan 8.250 nan 0.000 0.467 431 K N -0.026 120.376 120.400 0.004 0.000 2.358 431 K HA 0.197 4.517 4.320 0.000 0.000 0.200 431 K C 0.166 176.769 176.600 0.004 0.000 1.030 431 K CA -0.039 56.250 56.287 0.004 0.000 1.097 431 K CB 0.535 33.037 32.500 0.004 0.000 0.862 431 K HN -0.009 nan 8.250 nan 0.000 0.534 432 L N 0.770 121.995 121.223 0.004 0.000 2.334 432 L HA 0.434 4.774 4.340 0.000 0.000 0.270 432 L C -0.363 176.509 176.870 0.004 0.000 1.018 432 L CA -0.726 54.116 54.840 0.004 0.000 0.811 432 L CB 1.773 43.835 42.059 0.004 0.000 1.271 432 L HN 0.042 nan 8.230 nan 0.000 0.443 433 E N 0.004 120.206 120.200 0.004 0.000 2.433 433 E HA 0.568 4.918 4.350 0.000 0.000 0.278 433 E C -0.353 176.249 176.600 0.004 0.000 0.976 433 E CA 0.035 56.437 56.400 0.004 0.000 0.793 433 E CB 2.236 31.938 29.700 0.003 0.000 1.311 433 E HN 0.738 nan 8.360 nan 0.000 0.460 434 G N 2.372 111.174 108.800 0.004 0.000 2.593 434 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 434 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 434 G C 0.313 175.216 174.900 0.004 0.000 1.312 434 G CA 0.210 45.312 45.100 0.004 0.000 0.896 434 G HN 0.679 nan 8.290 nan 0.000 0.574 435 D N 0.155 120.557 120.400 0.004 0.000 2.219 435 D HA -0.044 4.596 4.640 0.000 0.000 0.205 435 D C 2.063 178.366 176.300 0.005 0.000 0.970 435 D CA 1.435 55.438 54.000 0.005 0.000 0.851 435 D CB -0.112 40.691 40.800 0.005 0.000 0.943 435 D HN 0.628 nan 8.370 nan 0.000 0.488 436 E N 0.701 120.904 120.200 0.005 0.000 2.085 436 E HA -0.176 4.174 4.350 0.000 0.000 0.194 436 E C 2.024 178.627 176.600 0.005 0.000 0.994 436 E CA 1.160 57.562 56.400 0.005 0.000 0.801 436 E CB 0.044 29.747 29.700 0.004 0.000 0.743 436 E HN 0.174 nan 8.360 nan 0.000 0.453 437 A N 0.001 122.824 122.820 0.005 0.000 1.933 437 A HA -0.169 4.151 4.320 0.000 0.000 0.218 437 A C 2.347 179.934 177.584 0.005 0.000 1.175 437 A CA 1.925 53.965 52.037 0.005 0.000 0.628 437 A CB -0.878 18.125 19.000 0.005 0.000 0.814 437 A HN 0.321 nan 8.150 nan 0.000 0.444 438 T N -0.082 114.475 114.554 0.005 0.000 2.684 438 T HA -0.085 4.265 4.350 0.000 0.000 0.267 438 T C 2.000 176.704 174.700 0.006 0.000 1.036 438 T CA 1.575 63.678 62.100 0.006 0.000 1.148 438 T CB -0.762 68.110 68.868 0.005 0.000 0.863 438 T HN 0.595 nan 8.240 nan 0.000 0.436 439 G N 1.355 110.158 108.800 0.006 0.000 2.491 439 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 439 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 439 G C 1.878 176.782 174.900 0.006 0.000 1.180 439 G CA 1.107 46.210 45.100 0.006 0.000 0.774 439 G HN 0.596 nan 8.290 nan 0.000 0.562 440 A N 0.872 123.696 122.820 0.006 0.000 1.917 440 A HA -0.131 4.189 4.320 0.000 0.000 0.219 440 A C 2.318 179.906 177.584 0.007 0.000 1.182 440 A CA 2.225 54.266 52.037 0.006 0.000 0.633 440 A CB -0.442 18.562 19.000 0.006 0.000 0.819 440 A HN 0.430 nan 8.150 nan 0.000 0.448 441 K N -0.575 119.829 120.400 0.007 0.000 2.097 441 K HA -0.055 4.265 4.320 0.000 0.000 0.206 441 K C 1.823 178.427 176.600 0.007 0.000 1.049 441 K CA 1.410 57.702 56.287 0.007 0.000 0.933 441 K CB -0.378 32.126 32.500 0.007 0.000 0.717 441 K HN 0.570 nan 8.250 nan 0.000 0.442 442 I N 0.682 121.257 120.570 0.007 0.000 2.127 442 I HA -0.298 3.872 4.170 0.000 0.000 0.241 442 I C 2.272 178.393 176.117 0.007 0.000 1.075 442 I CA 1.201 62.505 61.300 0.007 0.000 1.334 442 I CB -0.406 37.598 38.000 0.007 0.000 1.040 442 I HN -0.062 nan 8.210 nan 0.000 0.405 443 V N 0.963 120.881 119.914 0.007 0.000 2.287 443 V HA -0.322 3.798 4.120 0.000 0.000 0.248 443 V C 2.666 178.766 176.094 0.009 0.000 1.053 443 V CA 2.160 64.465 62.300 0.008 0.000 1.027 443 V CB -0.839 30.988 31.823 0.007 0.000 0.646 443 V HN 0.444 nan 8.190 nan 0.000 0.447 444 R N 0.116 120.621 120.500 0.009 0.000 2.091 444 R HA -0.259 4.081 4.340 0.000 0.000 0.238 444 R C 2.436 178.743 176.300 0.011 0.000 1.136 444 R CA 2.131 58.238 56.100 0.011 0.000 0.959 444 R CB -0.248 30.059 30.300 0.010 0.000 0.856 444 R HN 0.379 nan 8.270 nan 0.000 0.437 445 R N 0.728 121.234 120.500 0.010 0.000 2.066 445 R HA 0.025 4.365 4.340 0.000 0.000 0.232 445 R C 1.992 178.298 176.300 0.010 0.000 1.131 445 R CA 1.916 58.022 56.100 0.010 0.000 0.955 445 R CB -0.949 29.357 30.300 0.009 0.000 0.851 445 R HN 0.310 nan 8.270 nan 0.000 0.432 446 A N 1.141 123.967 122.820 0.009 0.000 1.873 446 A HA -0.165 4.155 4.320 0.000 0.000 0.218 446 A C 2.300 179.889 177.584 0.009 0.000 1.193 446 A CA 1.888 53.930 52.037 0.008 0.000 0.629 446 A CB -0.957 18.048 19.000 0.008 0.000 0.826 446 A HN 0.394 nan 8.150 nan 0.000 0.447 447 L N -0.675 120.554 121.223 0.010 0.000 2.283 447 L HA -0.291 4.049 4.340 0.000 0.000 0.217 447 L C 2.406 179.284 176.870 0.013 0.000 1.104 447 L CA 1.819 56.666 54.840 0.011 0.000 0.772 447 L CB -0.636 41.431 42.059 0.013 0.000 0.899 447 L HN 0.534 nan 8.230 nan 0.000 0.439 448 E N -0.860 119.348 120.200 0.013 0.000 2.230 448 E HA -0.135 4.215 4.350 0.000 0.000 0.192 448 E C 2.000 178.607 176.600 0.012 0.000 0.987 448 E CA 0.151 56.560 56.400 0.015 0.000 0.841 448 E CB 0.113 29.822 29.700 0.015 0.000 0.783 448 E HN 0.392 nan 8.360 nan 0.000 0.481 449 E N 0.569 120.776 120.200 0.010 0.000 2.033 449 E HA -0.162 4.188 4.350 0.000 0.000 0.199 449 E C -0.658 175.947 176.600 0.008 0.000 1.011 449 E CA 1.369 57.775 56.400 0.009 0.000 0.815 449 E CB -1.642 28.063 29.700 0.008 0.000 0.755 449 E HN 0.232 nan 8.360 nan 0.000 0.451 450 P HA -0.204 nan 4.420 nan 0.000 0.213 450 P C 1.384 178.687 177.300 0.004 0.000 1.176 450 P CA 2.529 65.631 63.100 0.004 0.000 0.919 450 P CB -0.235 31.466 31.700 0.003 0.000 0.791 451 A N -0.504 122.319 122.820 0.005 0.000 1.873 451 A HA -0.291 4.029 4.320 0.000 0.000 0.218 451 A C 2.411 180.000 177.584 0.008 0.000 1.193 451 A CA 2.182 54.222 52.037 0.006 0.000 0.629 451 A CB -1.390 17.617 19.000 0.011 0.000 0.826 451 A HN 0.009 nan 8.150 nan 0.000 0.447 452 R N -1.202 119.302 120.500 0.007 0.000 2.080 452 R HA -0.244 4.096 4.340 0.000 0.000 0.236 452 R C 2.530 178.839 176.300 0.014 0.000 1.137 452 R CA 2.105 58.209 56.100 0.007 0.000 0.943 452 R CB -0.336 29.969 30.300 0.009 0.000 0.846 452 R HN 0.588 nan 8.270 nan 0.000 0.431 453 Q N 0.708 120.516 119.800 0.014 0.000 2.112 453 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 453 Q C 1.882 177.895 176.000 0.022 0.000 0.987 453 Q CA 1.885 57.699 55.803 0.017 0.000 0.858 453 Q CB -0.238 28.507 28.738 0.012 0.000 0.905 453 Q HN 0.471 nan 8.270 nan 0.000 0.420 454 I N -0.165 120.414 120.570 0.016 0.000 2.113 454 I HA -0.315 3.855 4.170 0.000 0.000 0.238 454 I C 2.256 178.393 176.117 0.034 0.000 1.070 454 I CA 1.118 62.426 61.300 0.013 0.000 1.332 454 I CB -0.687 37.310 38.000 -0.004 0.000 1.044 454 I HN 0.306 nan 8.210 nan 0.000 0.402 455 A N 0.301 123.149 122.820 0.046 0.000 1.917 455 A HA -0.302 4.018 4.320 0.000 0.000 0.219 455 A C 2.192 179.853 177.584 0.128 0.000 1.182 455 A CA 2.275 54.355 52.037 0.070 0.000 0.633 455 A CB -0.699 18.287 19.000 -0.024 0.000 0.819 455 A HN 0.435 nan 8.150 nan 0.000 0.448 456 E N 0.384 120.636 120.200 0.086 0.000 2.038 456 E HA -0.189 4.161 4.350 0.000 0.000 0.195 456 E C 1.902 178.562 176.600 0.100 0.000 1.000 456 E CA 1.686 58.140 56.400 0.090 0.000 0.803 456 E CB -0.201 29.529 29.700 0.050 0.000 0.750 456 E HN 0.601 nan 8.360 nan 0.000 0.448 457 N N 0.009 118.753 118.700 0.073 0.000 2.205 457 N HA -0.173 4.567 4.740 0.000 0.000 0.186 457 N C 1.390 176.958 175.510 0.096 0.000 1.015 457 N CA 1.302 54.390 53.050 0.064 0.000 0.862 457 N CB -0.351 38.159 38.487 0.038 0.000 0.986 457 N HN 0.241 nan 8.380 nan 0.000 0.429 458 A N 0.084 122.987 122.820 0.139 0.000 2.209 458 A HA 0.313 4.633 4.320 0.000 0.000 0.212 458 A C 1.307 179.126 177.584 0.391 0.000 1.158 458 A CA 0.898 53.064 52.037 0.215 0.000 0.742 458 A CB -0.379 18.700 19.000 0.132 0.000 0.790 458 A HN 0.342 nan 8.150 nan 0.000 0.472 459 G N -2.137 106.844 108.800 0.302 0.000 2.255 459 G HA2 -0.192 3.768 3.960 0.000 0.000 0.239 459 G HA3 -0.192 3.768 3.960 0.000 0.000 0.239 459 G C -0.405 174.545 174.900 0.083 0.000 1.083 459 G CA 0.186 45.383 45.100 0.162 0.000 0.826 459 G HN 0.424 nan 8.290 nan 0.000 0.493 460 Y N -0.922 119.396 120.300 0.030 0.000 2.609 460 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 460 Y C 0.553 176.433 175.900 -0.033 0.000 1.058 460 Y CA -1.604 56.494 58.100 -0.002 0.000 1.055 460 Y CB 1.100 39.545 38.460 -0.025 0.000 1.292 460 Y HN 0.150 nan 8.280 nan 0.000 0.476 461 E N 1.158 121.416 120.200 0.097 0.000 1.944 461 E HA 0.123 4.473 4.350 0.000 0.000 0.272 461 E C 0.833 177.442 176.600 0.014 0.000 1.195 461 E CA 0.157 56.579 56.400 0.037 0.000 0.926 461 E CB 0.560 30.269 29.700 0.015 0.000 1.051 461 E HN 0.960 nan 8.360 nan 0.000 0.404 462 G N 3.104 111.916 108.800 0.020 0.000 2.721 462 G HA2 -0.438 3.522 3.960 0.000 0.000 0.218 462 G HA3 -0.438 3.522 3.960 0.000 0.000 0.218 462 G C 1.644 176.538 174.900 -0.010 0.000 1.265 462 G CA 1.350 46.450 45.100 -0.000 0.000 0.796 462 G HN 0.588 nan 8.290 nan 0.000 0.620 463 S N 0.154 115.855 115.700 0.002 0.000 2.392 463 S HA -0.186 4.284 4.470 0.000 0.000 0.232 463 S C 2.265 176.868 174.600 0.005 0.000 1.041 463 S CA 1.860 60.064 58.200 0.005 0.000 1.026 463 S CB -0.716 62.488 63.200 0.007 0.000 0.845 463 S HN 0.192 nan 8.310 nan 0.000 0.465 464 V N 2.196 122.110 119.914 0.001 0.000 2.244 464 V HA -0.118 4.002 4.120 0.000 0.000 0.244 464 V C 2.496 178.598 176.094 0.014 0.000 1.042 464 V CA 1.958 64.261 62.300 0.005 0.000 1.006 464 V CB -0.738 31.088 31.823 0.005 0.000 0.641 464 V HN 0.477 nan 8.190 nan 0.000 0.446 465 I N -0.038 120.512 120.570 -0.032 0.000 2.163 465 I HA -0.226 3.944 4.170 0.000 0.000 0.243 465 I C 2.341 178.488 176.117 0.050 0.000 1.085 465 I CA 1.357 62.629 61.300 -0.048 0.000 1.347 465 I CB -0.417 37.316 38.000 -0.444 0.000 1.044 465 I HN 0.153 nan 8.210 nan 0.000 0.408 466 V N 0.268 120.189 119.914 0.013 0.000 2.568 466 V HA -0.301 3.819 4.120 0.000 0.000 0.253 466 V C 2.338 178.473 176.094 0.068 0.000 1.072 466 V CA 1.732 64.057 62.300 0.042 0.000 1.084 466 V CB -0.714 31.123 31.823 0.023 0.000 0.676 466 V HN 0.438 nan 8.190 nan 0.000 0.469 467 Q N 0.293 120.128 119.800 0.059 0.000 2.033 467 Q HA -0.124 4.216 4.340 0.000 0.000 0.196 467 Q C 2.298 178.342 176.000 0.073 0.000 0.970 467 Q CA 1.610 57.444 55.803 0.053 0.000 0.828 467 Q CB -0.391 28.365 28.738 0.029 0.000 0.895 467 Q HN 0.688 nan 8.270 nan 0.000 0.440 468 Q N -0.326 119.522 119.800 0.080 0.000 2.234 468 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 468 Q C 1.990 178.105 176.000 0.192 0.000 0.980 468 Q CA 1.230 57.059 55.803 0.044 0.000 0.869 468 Q CB -0.104 28.567 28.738 -0.110 0.000 0.912 468 Q HN 0.439 nan 8.270 nan 0.000 0.436 469 I N 0.206 120.957 120.570 0.301 0.000 2.235 469 I HA -0.233 3.937 4.170 0.000 0.000 0.241 469 I C 1.961 178.231 176.117 0.255 0.000 1.085 469 I CA 0.897 62.412 61.300 0.359 0.000 1.378 469 I CB -0.118 38.029 38.000 0.245 0.000 1.076 469 I HN 0.169 nan 8.210 nan 0.000 0.415 470 L N 0.675 121.990 121.223 0.154 0.000 2.456 470 L HA -0.126 4.214 4.340 0.000 0.000 0.224 470 L C 2.658 179.576 176.870 0.080 0.000 1.148 470 L CA 0.610 55.512 54.840 0.103 0.000 0.825 470 L CB -0.595 41.506 42.059 0.069 0.000 0.937 470 L HN 0.232 nan 8.230 nan 0.000 0.450 471 A N -0.274 122.594 122.820 0.081 0.000 1.873 471 A HA -0.156 4.164 4.320 0.000 0.000 0.215 471 A C 1.290 178.876 177.584 0.005 0.000 1.186 471 A CA 0.599 52.653 52.037 0.029 0.000 0.616 471 A CB -0.258 18.745 19.000 0.006 0.000 0.823 471 A HN 0.283 nan 8.150 nan 0.000 0.442 472 E N 0.485 120.695 120.200 0.016 0.000 2.292 472 E HA 0.237 4.587 4.350 0.000 0.000 0.265 472 E C 0.408 177.006 176.600 -0.002 0.000 1.093 472 E CA 0.531 56.881 56.400 -0.082 0.000 0.922 472 E CB 0.365 29.891 29.700 -0.290 0.000 1.001 472 E HN 0.295 nan 8.360 nan 0.000 0.444 473 T N 4.007 118.546 114.554 -0.026 0.000 3.014 473 T HA 0.069 4.419 4.350 0.000 0.000 0.250 473 T C 1.237 175.934 174.700 -0.005 0.000 1.060 473 T CA -0.020 62.080 62.100 0.001 0.000 1.040 473 T CB 0.162 69.028 68.868 -0.003 0.000 0.971 473 T HN 0.295 nan 8.240 nan 0.000 0.497 474 K N 1.785 122.165 120.400 -0.034 0.000 1.965 474 K HA -0.055 4.265 4.320 0.000 0.000 0.220 474 K C 0.967 177.567 176.600 0.001 0.000 1.046 474 K CA 1.125 57.396 56.287 -0.027 0.000 0.974 474 K CB -0.144 32.323 32.500 -0.056 0.000 0.738 474 K HN 0.109 nan 8.250 nan 0.000 0.444 475 N N 0.895 119.601 118.700 0.010 0.000 2.462 475 N HA 0.076 4.816 4.740 0.000 0.000 0.242 475 N C -2.083 173.492 175.510 0.108 0.000 1.010 475 N CA -2.032 51.052 53.050 0.057 0.000 0.939 475 N CB 1.376 39.906 38.487 0.071 0.000 1.127 475 N HN -0.058 nan 8.380 nan 0.000 0.509 476 P HA -0.123 nan 4.420 nan 0.000 0.225 476 P C 0.269 177.635 177.300 0.110 0.000 1.148 476 P CA 0.958 64.114 63.100 0.094 0.000 0.779 476 P CB 0.342 32.077 31.700 0.060 0.000 0.780 477 R N -1.809 118.757 120.500 0.110 0.000 2.313 477 R HA 0.031 4.371 4.340 0.000 0.000 0.199 477 R C 0.628 177.010 176.300 0.135 0.000 0.958 477 R CA -0.268 55.888 56.100 0.094 0.000 1.047 477 R CB -0.605 29.738 30.300 0.071 0.000 0.955 477 R HN 0.212 nan 8.270 nan 0.000 0.481 478 Y N 1.006 121.343 120.300 0.062 0.000 2.442 478 Y HA 0.322 4.872 4.550 0.000 0.000 0.330 478 Y C 0.550 176.526 175.900 0.127 0.000 1.129 478 Y CA 0.283 58.443 58.100 0.100 0.000 1.365 478 Y CB 0.713 39.236 38.460 0.105 0.000 1.233 478 Y HN 0.073 nan 8.280 nan 0.000 0.529 479 G N 4.631 113.183 108.800 -0.413 0.000 2.606 479 G HA2 0.339 4.299 3.960 0.000 0.000 0.300 479 G HA3 0.339 4.299 3.960 0.000 0.000 0.300 479 G C -2.293 172.368 174.900 -0.397 0.000 1.360 479 G CA -1.012 43.919 45.100 -0.283 0.000 0.783 479 G HN 0.594 nan 8.290 nan 0.000 0.484 480 F N 1.190 120.804 119.950 -0.561 0.000 2.427 480 F HA 0.576 5.103 4.527 0.000 0.000 0.346 480 F C -0.014 175.475 175.800 -0.518 0.000 1.120 480 F CA -1.026 56.464 58.000 -0.850 0.000 1.033 480 F CB 1.781 40.163 39.000 -1.030 0.000 1.126 480 F HN 0.364 nan 8.300 nan 0.000 0.462 481 N N 5.099 123.137 118.700 -1.105 0.000 2.645 481 N HA 0.252 4.992 4.740 0.000 0.000 0.233 481 N C 0.649 175.438 175.510 -1.201 0.000 1.058 481 N CA 0.260 52.808 53.050 -0.837 0.000 0.942 481 N CB 1.189 39.368 38.487 -0.513 0.000 1.210 481 N HN 0.741 nan 8.380 nan 0.000 0.512 482 A N 3.114 125.311 122.820 -1.038 0.000 2.139 482 A HA -0.128 4.192 4.320 0.000 0.000 0.221 482 A C 2.072 179.357 177.584 -0.498 0.000 1.159 482 A CA 1.824 53.373 52.037 -0.813 0.000 0.662 482 A CB -0.690 18.114 19.000 -0.327 0.000 0.796 482 A HN 0.709 nan 8.150 nan 0.000 0.463 483 A N -0.471 122.114 122.820 -0.392 0.000 1.854 483 A HA -0.044 4.276 4.320 0.000 0.000 0.214 483 A C 2.388 179.863 177.584 -0.182 0.000 1.192 483 A CA 2.295 54.201 52.037 -0.219 0.000 0.611 483 A CB -1.089 17.806 19.000 -0.175 0.000 0.832 483 A HN 0.818 nan 8.150 nan 0.000 0.442 484 T N -4.350 110.061 114.554 -0.238 0.000 3.065 484 T HA 0.398 4.748 4.350 0.000 0.000 0.252 484 T C 1.239 175.861 174.700 -0.129 0.000 1.099 484 T CA 1.083 63.096 62.100 -0.144 0.000 1.063 484 T CB -0.034 68.758 68.868 -0.127 0.000 0.948 484 T HN 1.821 nan 8.240 nan 0.000 0.506 485 G N 1.230 109.821 108.800 -0.348 0.000 2.256 485 G HA2 -0.170 3.790 3.960 0.000 0.000 0.272 485 G HA3 -0.170 3.790 3.960 0.000 0.000 0.272 485 G C -0.436 174.452 174.900 -0.019 0.000 1.076 485 G CA 0.078 45.044 45.100 -0.222 0.000 0.882 485 G HN 0.691 nan 8.290 nan 0.000 0.497 486 E N -1.458 118.552 120.200 -0.316 0.000 2.383 486 E HA 0.604 4.954 4.350 0.000 0.000 0.275 486 E C -0.882 175.638 176.600 -0.133 0.000 0.918 486 E CA -1.057 55.348 56.400 0.008 0.000 0.764 486 E CB 1.362 31.083 29.700 0.036 0.000 1.252 486 E HN 0.049 nan 8.360 nan 0.000 0.449 487 F N 1.392 121.385 119.950 0.072 0.000 2.394 487 F HA 0.402 4.929 4.527 0.000 0.000 0.340 487 F C 0.574 176.334 175.800 -0.068 0.000 1.105 487 F CA -0.358 57.602 58.000 -0.066 0.000 1.124 487 F CB 1.153 40.128 39.000 -0.042 0.000 1.145 487 F HN 0.224 nan 8.300 nan 0.000 0.505 488 V N -1.131 118.754 119.914 -0.048 0.000 3.096 488 V HA 0.486 4.606 4.120 0.000 0.000 0.310 488 V C -1.357 174.755 176.094 0.030 0.000 1.438 488 V CA -1.090 61.234 62.300 0.041 0.000 1.042 488 V CB 1.745 33.557 31.823 -0.017 0.000 1.069 488 V HN 0.551 nan 8.190 nan 0.000 0.470 489 D N 1.332 121.775 120.400 0.070 0.000 2.393 489 D HA 0.236 4.876 4.640 0.000 0.000 0.232 489 D C 1.296 177.600 176.300 0.007 0.000 1.192 489 D CA -0.379 53.663 54.000 0.071 0.000 0.882 489 D CB 1.271 42.118 40.800 0.078 0.000 1.038 489 D HN 0.543 nan 8.370 nan 0.000 0.499 490 M N 2.819 122.408 119.600 -0.020 0.000 2.116 490 M HA -0.211 4.269 4.480 0.000 0.000 0.255 490 M C 1.883 178.167 176.300 -0.028 0.000 1.075 490 M CA 1.170 56.442 55.300 -0.047 0.000 1.087 490 M CB -0.812 31.760 32.600 -0.046 0.000 1.340 490 M HN 0.310 nan 8.290 nan 0.000 0.402 491 V N 0.156 120.067 119.914 -0.005 0.000 2.221 491 V HA -0.243 3.877 4.120 0.000 0.000 0.242 491 V C 2.104 178.196 176.094 -0.003 0.000 1.041 491 V CA 1.868 64.166 62.300 -0.002 0.000 0.995 491 V CB -0.825 31.004 31.823 0.010 0.000 0.635 491 V HN 0.464 nan 8.190 nan 0.000 0.448 492 E N 0.130 120.333 120.200 0.006 0.000 2.448 492 E HA -0.171 4.179 4.350 0.000 0.000 0.203 492 E C 1.806 178.403 176.600 -0.005 0.000 1.046 492 E CA 0.970 57.373 56.400 0.006 0.000 0.871 492 E CB -0.210 29.501 29.700 0.017 0.000 0.790 492 E HN 0.603 nan 8.360 nan 0.000 0.545 493 A N -0.006 122.804 122.820 -0.017 0.000 2.308 493 A HA 0.334 4.654 4.320 0.000 0.000 0.217 493 A C 1.539 179.100 177.584 -0.039 0.000 1.216 493 A CA 0.531 52.548 52.037 -0.034 0.000 0.864 493 A CB 0.114 19.079 19.000 -0.058 0.000 0.902 493 A HN 0.254 nan 8.150 nan 0.000 0.499 494 G N -0.216 108.567 108.800 -0.029 0.000 2.198 494 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 494 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 494 G C -0.001 174.876 174.900 -0.038 0.000 1.042 494 G CA 0.411 45.494 45.100 -0.028 0.000 0.791 494 G HN 0.578 nan 8.290 nan 0.000 0.502 495 I N 0.554 121.097 120.570 -0.046 0.000 2.697 495 I HA 0.374 4.544 4.170 0.000 0.000 0.279 495 I C 0.255 176.346 176.117 -0.043 0.000 1.171 495 I CA -0.764 60.502 61.300 -0.057 0.000 1.135 495 I CB 0.928 38.876 38.000 -0.087 0.000 1.445 495 I HN -0.046 nan 8.210 nan 0.000 0.541 496 V N 2.326 122.222 119.914 -0.031 0.000 3.113 496 V HA 0.603 4.723 4.120 0.000 0.000 0.316 496 V C -0.658 175.423 176.094 -0.021 0.000 1.125 496 V CA -0.717 61.569 62.300 -0.022 0.000 1.026 496 V CB 2.758 34.572 31.823 -0.015 0.000 1.080 496 V HN 0.357 nan 8.190 nan 0.000 0.444 497 D N 0.341 120.731 120.400 -0.015 0.000 2.934 497 D HA 0.385 5.025 4.640 0.000 0.000 0.230 497 D C -2.996 173.298 176.300 -0.010 0.000 1.204 497 D CA -1.341 52.651 54.000 -0.014 0.000 0.873 497 D CB 2.633 43.425 40.800 -0.014 0.000 1.645 497 D HN 0.217 nan 8.370 nan 0.000 0.502 498 P HA 0.062 nan 4.420 nan 0.000 0.261 498 P C 0.498 177.795 177.300 -0.005 0.000 1.203 498 P CA 0.068 63.164 63.100 -0.008 0.000 0.767 498 P CB 0.558 32.252 31.700 -0.009 0.000 0.785 499 A N 5.122 127.940 122.820 -0.003 0.000 2.032 499 A HA -0.265 4.055 4.320 0.000 0.000 0.221 499 A C 2.099 179.683 177.584 -0.000 0.000 1.165 499 A CA 1.652 53.689 52.037 -0.000 0.000 0.645 499 A CB -0.906 18.095 19.000 0.002 0.000 0.807 499 A HN 0.507 nan 8.150 nan 0.000 0.453 500 K N -0.271 120.128 120.400 -0.002 0.000 2.057 500 K HA -0.087 4.233 4.320 0.000 0.000 0.206 500 K C 1.808 178.407 176.600 -0.002 0.000 1.050 500 K CA 1.537 57.823 56.287 -0.001 0.000 0.935 500 K CB -0.283 32.216 32.500 -0.002 0.000 0.715 500 K HN 0.254 nan 8.250 nan 0.000 0.439 501 V N 1.121 121.032 119.914 -0.004 0.000 2.255 501 V HA -0.292 3.828 4.120 0.000 0.000 0.247 501 V C 2.262 178.354 176.094 -0.003 0.000 1.051 501 V CA 2.417 64.714 62.300 -0.005 0.000 1.018 501 V CB -0.855 30.963 31.823 -0.007 0.000 0.641 501 V HN 0.477 nan 8.190 nan 0.000 0.445 502 T N -0.172 114.381 114.554 -0.003 0.000 2.595 502 T HA -0.288 4.062 4.350 0.000 0.000 0.264 502 T C 2.038 176.738 174.700 0.001 0.000 1.058 502 T CA 2.116 64.216 62.100 -0.001 0.000 1.166 502 T CB -0.389 68.479 68.868 -0.000 0.000 0.863 502 T HN 0.431 nan 8.240 nan 0.000 0.415 503 R N 0.709 121.210 120.500 0.002 0.000 2.133 503 R HA -0.149 4.191 4.340 0.000 0.000 0.247 503 R C 2.441 178.742 176.300 0.002 0.000 1.151 503 R CA 1.918 58.019 56.100 0.003 0.000 0.971 503 R CB -0.347 29.955 30.300 0.003 0.000 0.866 503 R HN 0.289 nan 8.270 nan 0.000 0.447 504 S N 0.405 116.106 115.700 0.001 0.000 2.329 504 S HA -0.068 4.402 4.470 0.000 0.000 0.215 504 S C 2.070 176.670 174.600 0.001 0.000 1.031 504 S CA 0.978 59.178 58.200 0.001 0.000 0.985 504 S CB -0.437 62.762 63.200 -0.001 0.000 0.917 504 S HN 0.579 nan 8.310 nan 0.000 0.441 505 A N 1.642 124.462 122.820 0.000 0.000 1.915 505 A HA -0.200 4.120 4.320 0.000 0.000 0.220 505 A C 2.155 179.740 177.584 0.002 0.000 1.198 505 A CA 1.968 54.005 52.037 0.001 0.000 0.647 505 A CB -1.021 17.979 19.000 0.000 0.000 0.825 505 A HN 0.395 nan 8.150 nan 0.000 0.456 506 L N -0.578 120.646 121.223 0.002 0.000 1.948 506 L HA -0.223 4.117 4.340 0.000 0.000 0.212 506 L C 2.610 179.482 176.870 0.003 0.000 1.074 506 L CA 2.646 57.488 54.840 0.003 0.000 0.753 506 L CB -0.948 41.113 42.059 0.004 0.000 0.888 506 L HN 0.537 nan 8.230 nan 0.000 0.432 507 Q N -0.582 119.219 119.800 0.003 0.000 2.173 507 Q HA -0.245 4.096 4.340 0.000 0.000 0.208 507 Q C 2.028 178.029 176.000 0.002 0.000 0.989 507 Q CA 1.903 57.707 55.803 0.002 0.000 0.872 507 Q CB -0.280 28.459 28.738 0.002 0.000 0.909 507 Q HN 0.580 nan 8.270 nan 0.000 0.420 508 N N 0.057 118.758 118.700 0.002 0.000 2.080 508 N HA -0.117 4.623 4.740 0.000 0.000 0.189 508 N C 1.714 177.225 175.510 0.002 0.000 1.036 508 N CA 1.349 54.400 53.050 0.001 0.000 0.846 508 N CB -0.455 38.032 38.487 0.001 0.000 1.015 508 N HN 0.243 nan 8.380 nan 0.000 0.423 509 A N 1.376 124.198 122.820 0.002 0.000 1.873 509 A HA -0.120 4.200 4.320 0.000 0.000 0.218 509 A C 2.346 179.932 177.584 0.003 0.000 1.193 509 A CA 2.481 54.519 52.037 0.003 0.000 0.629 509 A CB -1.117 17.885 19.000 0.003 0.000 0.826 509 A HN 0.354 nan 8.150 nan 0.000 0.447 510 A N -1.197 121.625 122.820 0.003 0.000 2.076 510 A HA -0.087 4.233 4.320 0.000 0.000 0.220 510 A C 2.395 179.981 177.584 0.003 0.000 1.160 510 A CA 2.170 54.209 52.037 0.003 0.000 0.653 510 A CB -0.755 18.247 19.000 0.003 0.000 0.801 510 A HN 0.554 nan 8.150 nan 0.000 0.455 511 S N -0.621 115.080 115.700 0.002 0.000 2.357 511 S HA -0.044 4.426 4.470 0.000 0.000 0.221 511 S C 1.902 176.503 174.600 0.001 0.000 1.031 511 S CA 1.049 59.249 58.200 0.001 0.000 0.982 511 S CB -0.399 62.801 63.200 0.001 0.000 0.853 511 S HN 0.516 nan 8.310 nan 0.000 0.458 512 I N 1.313 121.884 120.570 0.001 0.000 2.163 512 I HA -0.169 4.001 4.170 0.000 0.000 0.243 512 I C 2.604 178.722 176.117 0.002 0.000 1.085 512 I CA 1.311 62.612 61.300 0.001 0.000 1.347 512 I CB -1.027 36.974 38.000 0.002 0.000 1.044 512 I HN 0.461 nan 8.210 nan 0.000 0.408 513 G N 0.526 109.328 108.800 0.003 0.000 2.514 513 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 513 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 513 G C 1.833 176.735 174.900 0.003 0.000 1.198 513 G CA 1.027 46.129 45.100 0.003 0.000 0.780 513 G HN 0.516 nan 8.290 nan 0.000 0.565 514 A N 0.183 123.005 122.820 0.003 0.000 1.986 514 A HA -0.016 4.304 4.320 0.000 0.000 0.220 514 A C 2.384 179.969 177.584 0.003 0.000 1.171 514 A CA 1.908 53.947 52.037 0.003 0.000 0.640 514 A CB -0.444 18.558 19.000 0.003 0.000 0.811 514 A HN 0.498 nan 8.150 nan 0.000 0.451 515 L N 0.006 121.230 121.223 0.002 0.000 1.976 515 L HA -0.143 4.197 4.340 0.000 0.000 0.209 515 L C 2.305 179.175 176.870 0.001 0.000 1.071 515 L CA 2.024 56.864 54.840 0.000 0.000 0.746 515 L CB -0.487 41.572 42.059 -0.001 0.000 0.890 515 L HN 0.445 nan 8.230 nan 0.000 0.432 516 I N -0.775 119.795 120.570 0.001 0.000 2.163 516 I HA -0.352 3.818 4.170 0.000 0.000 0.243 516 I C 2.407 178.527 176.117 0.005 0.000 1.085 516 I CA 1.556 62.857 61.300 0.002 0.000 1.347 516 I CB -0.409 37.592 38.000 0.003 0.000 1.044 516 I HN 0.305 nan 8.210 nan 0.000 0.408 517 L N -0.074 121.153 121.223 0.006 0.000 2.127 517 L HA -0.192 4.148 4.340 0.000 0.000 0.211 517 L C 2.211 179.087 176.870 0.010 0.000 1.089 517 L CA 1.442 56.287 54.840 0.008 0.000 0.757 517 L CB -1.056 41.008 42.059 0.008 0.000 0.899 517 L HN 0.270 nan 8.230 nan 0.000 0.434 518 T N -1.672 112.886 114.554 0.007 0.000 3.129 518 T HA 0.000 4.350 4.350 0.000 0.000 0.251 518 T C 0.827 175.532 174.700 0.008 0.000 1.117 518 T CA 0.244 62.349 62.100 0.008 0.000 1.034 518 T CB -0.168 68.704 68.868 0.006 0.000 0.968 518 T HN 0.209 nan 8.240 nan 0.000 0.526 519 T N 2.997 117.554 114.554 0.006 0.000 2.779 519 T HA 0.147 4.497 4.350 0.000 0.000 0.296 519 T C 0.755 175.460 174.700 0.010 0.000 0.938 519 T CA -0.218 61.882 62.100 0.000 0.000 1.119 519 T CB 0.930 69.793 68.868 -0.008 0.000 0.891 519 T HN 0.068 nan 8.240 nan 0.000 0.526 520 E N 0.989 121.197 120.200 0.012 0.000 2.511 520 E HA 0.428 4.778 4.350 0.000 0.000 0.209 520 E C 0.293 176.911 176.600 0.030 0.000 0.986 520 E CA -0.013 56.416 56.400 0.047 0.000 0.974 520 E CB 0.934 30.677 29.700 0.072 0.000 1.030 520 E HN 0.755 nan 8.360 nan 0.000 0.490 521 A N 0.208 122.982 122.820 -0.077 0.000 2.583 521 A HA 0.541 4.861 4.320 0.000 0.000 0.292 521 A C -1.410 176.036 177.584 -0.229 0.000 1.045 521 A CA -0.389 51.484 52.037 -0.274 0.000 0.672 521 A CB 1.201 19.939 19.000 -0.437 0.000 1.283 521 A HN 0.131 nan 8.150 nan 0.000 0.419 522 V N -0.832 118.908 119.914 -0.290 0.000 2.733 522 V HA 0.815 4.935 4.120 0.000 0.000 0.306 522 V C -1.212 174.762 176.094 -0.201 0.000 1.084 522 V CA -0.654 61.537 62.300 -0.182 0.000 0.905 522 V CB 1.522 33.279 31.823 -0.111 0.000 1.010 522 V HN 1.224 nan 8.190 nan 0.000 0.424 523 V N 5.311 125.138 119.914 -0.145 0.000 2.277 523 V HA 0.843 4.963 4.120 0.000 0.000 0.269 523 V C 0.845 176.884 176.094 -0.091 0.000 1.036 523 V CA 0.385 62.612 62.300 -0.123 0.000 0.821 523 V CB 0.518 32.282 31.823 -0.100 0.000 1.052 523 V HN 1.355 nan 8.190 nan 0.000 0.462 524 A N 4.095 126.859 122.820 -0.093 0.000 2.269 524 A HA 0.791 5.111 4.320 0.000 0.000 0.327 524 A C 0.033 177.522 177.584 -0.159 0.000 1.112 524 A CA -0.674 51.301 52.037 -0.103 0.000 0.865 524 A CB 0.720 19.675 19.000 -0.076 0.000 1.227 524 A HN 0.619 nan 8.150 nan 0.000 0.498 525 E N 0.646 120.686 120.200 -0.267 0.000 2.283 525 E HA 0.247 4.597 4.350 0.000 0.000 0.278 525 E C -0.625 175.709 176.600 -0.444 0.000 1.027 525 E CA -0.461 55.751 56.400 -0.313 0.000 0.843 525 E CB 1.469 30.987 29.700 -0.302 0.000 1.062 525 E HN 0.454 nan 8.360 nan 0.000 0.401 526 K N 3.067 123.327 120.400 -0.233 0.000 2.202 526 K HA 0.270 4.590 4.320 0.000 0.000 0.264 526 K C -2.260 174.270 176.600 -0.117 0.000 1.010 526 K CA -1.284 54.913 56.287 -0.150 0.000 0.940 526 K CB 0.017 32.477 32.500 -0.067 0.000 0.983 526 K HN 0.169 nan 8.250 nan 0.000 0.475 527 P HA 0.000 nan 4.420 nan 0.000 0.216 527 P CA 0.000 63.150 63.100 0.083 0.000 0.800 527 P CB 0.000 31.772 31.700 0.120 0.000 0.726