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_l 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 0.000 177.557 177.584 -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 0.474 120.849 120.400 -0.042 0.000 2.520 4 K HA 0.725 5.045 4.320 0.000 0.000 0.256 4 K C -0.273 176.296 176.600 -0.051 0.000 1.033 4 K CA -0.533 55.718 56.287 -0.059 0.000 1.007 4 K CB 1.287 33.757 32.500 -0.050 0.000 1.330 4 K HN 0.941 nan 8.250 nan 0.000 0.507 5 I N 0.871 121.406 120.570 -0.058 0.000 2.637 5 I HA 0.191 4.361 4.170 0.000 0.000 0.285 5 I C -1.530 174.553 176.117 -0.057 0.000 1.222 5 I CA -0.520 60.757 61.300 -0.040 0.000 1.067 5 I CB 0.751 38.727 38.000 -0.040 0.000 1.279 5 I HN 0.355 nan 8.210 nan 0.000 0.441 6 L N 7.219 128.420 121.223 -0.036 0.000 2.418 6 L HA 0.657 4.997 4.340 0.000 0.000 0.265 6 L C -0.676 176.130 176.870 -0.106 0.000 1.143 6 L CA -0.676 54.089 54.840 -0.126 0.000 0.809 6 L CB 1.617 43.655 42.059 -0.036 0.000 1.124 6 L HN 0.354 nan 8.230 nan 0.000 0.456 7 V N 2.265 121.982 119.914 -0.328 0.000 2.752 7 V HA 0.413 4.533 4.120 0.000 0.000 0.302 7 V C -0.781 175.127 176.094 -0.310 0.000 1.133 7 V CA -0.548 61.674 62.300 -0.129 0.000 0.919 7 V CB 1.745 33.527 31.823 -0.067 0.000 1.026 7 V HN 0.427 nan 8.190 nan 0.000 0.429 8 F N 0.552 120.503 119.950 0.003 0.000 2.629 8 F HA 0.622 5.149 4.527 0.000 0.000 0.386 8 F C 1.208 177.010 175.800 0.003 0.000 1.135 8 F CA -0.644 57.358 58.000 0.003 0.000 1.116 8 F CB 0.284 39.285 39.000 0.002 0.000 1.426 8 F HN 0.586 nan 8.300 nan 0.000 0.501 9 D N 0.198 120.739 120.400 0.235 0.000 3.470 9 D HA -0.335 4.305 4.640 0.000 0.000 0.175 9 D C 1.415 177.761 176.300 0.078 0.000 1.216 9 D CA 1.629 55.702 54.000 0.123 0.000 0.889 9 D CB -0.590 40.270 40.800 0.101 0.000 0.506 9 D HN 0.768 nan 8.370 nan 0.000 0.500 10 E N 0.724 120.959 120.200 0.058 0.000 2.130 10 E HA -0.221 4.129 4.350 0.000 0.000 0.196 10 E C 2.104 178.729 176.600 0.041 0.000 0.998 10 E CA 1.450 57.874 56.400 0.041 0.000 0.806 10 E CB -0.229 29.490 29.700 0.032 0.000 0.738 10 E HN 0.434 nan 8.360 nan 0.000 0.459 11 A N 1.220 124.073 122.820 0.055 0.000 1.884 11 A HA -0.272 4.048 4.320 0.000 0.000 0.219 11 A C 2.374 179.979 177.584 0.036 0.000 1.197 11 A CA 2.412 54.480 52.037 0.051 0.000 0.637 11 A CB -0.962 18.084 19.000 0.077 0.000 0.827 11 A HN 0.415 nan 8.150 nan 0.000 0.450 12 A N -0.607 122.233 122.820 0.034 0.000 1.841 12 A HA -0.149 4.171 4.320 0.000 0.000 0.214 12 A C 2.222 179.809 177.584 0.005 0.000 1.195 12 A CA 1.600 53.639 52.037 0.003 0.000 0.611 12 A CB -0.563 18.422 19.000 -0.024 0.000 0.835 12 A HN 0.545 nan 8.150 nan 0.000 0.443 13 R N -0.969 119.538 120.500 0.013 0.000 2.117 13 R HA -0.129 4.211 4.340 0.000 0.000 0.243 13 R C 2.365 178.671 176.300 0.011 0.000 1.143 13 R CA 1.457 57.563 56.100 0.011 0.000 0.968 13 R CB -0.288 30.021 30.300 0.015 0.000 0.863 13 R HN 0.324 nan 8.270 nan 0.000 0.444 14 R N 0.257 120.766 120.500 0.014 0.000 2.092 14 R HA -0.004 4.336 4.340 0.000 0.000 0.231 14 R C 2.197 178.504 176.300 0.011 0.000 1.119 14 R CA 1.398 57.505 56.100 0.013 0.000 0.970 14 R CB -0.799 29.510 30.300 0.016 0.000 0.864 14 R HN 0.254 nan 8.270 nan 0.000 0.440 15 A N 1.536 124.363 122.820 0.011 0.000 1.851 15 A HA -0.139 4.181 4.320 0.000 0.000 0.216 15 A C 2.419 180.007 177.584 0.006 0.000 1.195 15 A CA 1.305 53.348 52.037 0.009 0.000 0.622 15 A CB -0.775 18.231 19.000 0.009 0.000 0.831 15 A HN 0.195 nan 8.150 nan 0.000 0.444 16 L N -0.728 120.497 121.223 0.004 0.000 2.013 16 L HA -0.275 4.065 4.340 0.000 0.000 0.212 16 L C 2.724 179.595 176.870 0.003 0.000 1.073 16 L CA 2.086 56.927 54.840 0.002 0.000 0.753 16 L CB -0.678 41.381 42.059 -0.000 0.000 0.890 16 L HN 0.670 nan 8.230 nan 0.000 0.432 17 E N 0.493 120.696 120.200 0.004 0.000 2.097 17 E HA -0.274 4.076 4.350 0.000 0.000 0.196 17 E C 2.336 178.938 176.600 0.004 0.000 1.000 17 E CA 1.344 57.747 56.400 0.005 0.000 0.804 17 E CB 0.031 29.735 29.700 0.006 0.000 0.740 17 E HN 0.360 nan 8.360 nan 0.000 0.454 18 R N -0.376 120.127 120.500 0.004 0.000 2.083 18 R HA -0.130 4.210 4.340 0.000 0.000 0.237 18 R C 2.529 178.829 176.300 0.001 0.000 1.137 18 R CA 1.328 57.430 56.100 0.003 0.000 0.951 18 R CB -0.562 29.740 30.300 0.004 0.000 0.851 18 R HN 0.322 nan 8.270 nan 0.000 0.434 19 G N 0.281 109.081 108.800 0.000 0.000 2.433 19 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 19 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 19 G C 1.471 176.371 174.900 -0.001 0.000 1.186 19 G CA 0.841 45.940 45.100 -0.002 0.000 0.779 19 G HN 0.140 nan 8.290 nan 0.000 0.543 20 V N 1.760 121.674 119.914 0.000 0.000 2.278 20 V HA -0.283 3.837 4.120 0.000 0.000 0.251 20 V C 2.680 178.774 176.094 0.001 0.000 1.062 20 V CA 2.108 64.408 62.300 0.001 0.000 1.038 20 V CB -0.478 31.346 31.823 0.002 0.000 0.646 20 V HN 0.379 nan 8.190 nan 0.000 0.447 21 N N 0.007 118.707 118.700 0.001 0.000 2.188 21 N HA -0.091 4.649 4.740 0.000 0.000 0.184 21 N C 1.949 177.459 175.510 -0.001 0.000 1.018 21 N CA 1.502 54.552 53.050 0.001 0.000 0.858 21 N CB -0.361 38.127 38.487 0.002 0.000 0.989 21 N HN 0.509 nan 8.380 nan 0.000 0.426 22 A N 1.256 124.075 122.820 -0.002 0.000 1.873 22 A HA -0.146 4.174 4.320 0.000 0.000 0.218 22 A C 2.548 180.130 177.584 -0.004 0.000 1.193 22 A CA 1.760 53.794 52.037 -0.004 0.000 0.629 22 A CB -0.955 18.041 19.000 -0.007 0.000 0.826 22 A HN 0.092 nan 8.150 nan 0.000 0.447 23 V N -0.250 119.662 119.914 -0.004 0.000 2.216 23 V HA -0.229 3.891 4.120 0.000 0.000 0.243 23 V C 3.077 179.170 176.094 -0.002 0.000 1.044 23 V CA 2.121 64.419 62.300 -0.003 0.000 0.995 23 V CB -1.587 30.235 31.823 -0.002 0.000 0.633 23 V HN 0.666 nan 8.190 nan 0.000 0.446 24 A N 0.716 123.536 122.820 -0.000 0.000 1.929 24 A HA -0.347 3.973 4.320 0.000 0.000 0.221 24 A C 2.024 179.608 177.584 0.002 0.000 1.211 24 A CA 2.613 54.651 52.037 0.001 0.000 0.657 24 A CB -0.954 18.047 19.000 0.002 0.000 0.827 24 A HN 0.659 nan 8.150 nan 0.000 0.462 25 N N -0.121 118.580 118.700 0.001 0.000 2.244 25 N HA -0.059 4.681 4.740 0.000 0.000 0.183 25 N C 1.820 177.331 175.510 0.001 0.000 1.016 25 N CA 1.442 54.493 53.050 0.001 0.000 0.866 25 N CB -0.478 38.009 38.487 0.001 0.000 0.980 25 N HN 0.546 nan 8.380 nan 0.000 0.430 26 A N 0.507 123.326 122.820 -0.001 0.000 1.930 26 A HA 0.024 4.344 4.320 0.000 0.000 0.215 26 A C 2.484 180.067 177.584 -0.002 0.000 1.176 26 A CA 0.759 52.794 52.037 -0.002 0.000 0.632 26 A CB -0.408 18.589 19.000 -0.005 0.000 0.819 26 A HN 0.074 nan 8.150 nan 0.000 0.445 27 V N 1.477 121.391 119.914 -0.001 0.000 2.283 27 V HA -0.250 3.870 4.120 0.000 0.000 0.243 27 V C 2.499 178.594 176.094 0.002 0.000 1.039 27 V CA 2.181 64.481 62.300 0.000 0.000 1.016 27 V CB -0.759 31.064 31.823 0.001 0.000 0.650 27 V HN 0.826 nan 8.190 nan 0.000 0.449 28 K N 1.731 122.133 120.400 0.003 0.000 2.360 28 K HA -0.137 4.183 4.320 0.000 0.000 0.201 28 K C 1.716 178.320 176.600 0.007 0.000 1.046 28 K CA 1.780 58.070 56.287 0.005 0.000 0.940 28 K CB -0.849 31.655 32.500 0.006 0.000 0.748 28 K HN 0.521 nan 8.250 nan 0.000 0.465 29 V N -0.214 119.704 119.914 0.006 0.000 3.444 29 V HA -0.065 4.055 4.120 0.000 0.000 0.271 29 V C 1.731 177.830 176.094 0.007 0.000 1.188 29 V CA 1.481 63.786 62.300 0.008 0.000 1.168 29 V CB -0.952 30.875 31.823 0.006 0.000 0.810 29 V HN 0.576 nan 8.190 nan 0.000 0.500 30 T N -3.024 111.533 114.554 0.005 0.000 2.985 30 T HA 0.323 4.673 4.350 0.000 0.000 0.254 30 T C 0.497 175.198 174.700 0.002 0.000 1.021 30 T CA -0.131 61.971 62.100 0.003 0.000 0.957 30 T CB -0.033 68.835 68.868 0.000 0.000 1.047 30 T HN 0.355 nan 8.240 nan 0.000 0.511 31 L N 2.947 124.171 121.223 0.003 0.000 2.525 31 L HA 0.463 4.803 4.340 0.000 0.000 0.278 31 L C 0.871 177.738 176.870 -0.005 0.000 1.218 31 L CA 2.046 56.886 54.840 -0.000 0.000 0.878 31 L CB -0.595 41.465 42.059 0.001 0.000 1.127 31 L HN 0.778 nan 8.230 nan 0.000 0.492 32 G N 3.665 112.456 108.800 -0.014 0.000 2.712 32 G HA2 -0.166 3.794 3.960 0.000 0.000 0.683 32 G HA3 -0.166 3.794 3.960 0.000 0.000 0.683 32 G C -1.851 173.030 174.900 -0.032 0.000 1.320 32 G CA -0.448 44.635 45.100 -0.028 0.000 0.847 32 G HN 0.533 nan 8.290 nan 0.000 0.553 33 P HA -0.014 nan 4.420 nan 0.000 0.223 33 P C 1.097 178.374 177.300 -0.038 0.000 1.144 33 P CA 1.101 64.167 63.100 -0.057 0.000 0.783 33 P CB 0.111 31.751 31.700 -0.099 0.000 0.771 34 R N -0.881 119.604 120.500 -0.025 0.000 2.734 34 R HA 0.309 4.649 4.340 0.000 0.000 0.395 34 R C 0.629 176.935 176.300 0.010 0.000 1.096 34 R CA -0.356 55.743 56.100 -0.002 0.000 1.071 34 R CB -0.045 30.266 30.300 0.017 0.000 1.348 34 R HN 0.042 nan 8.270 nan 0.000 0.600 35 G N 1.314 110.115 108.800 0.002 0.000 2.568 35 G HA2 -0.012 3.948 3.960 0.000 0.000 0.231 35 G HA3 -0.012 3.948 3.960 0.000 0.000 0.231 35 G C 0.284 175.189 174.900 0.008 0.000 1.261 35 G CA -0.275 44.829 45.100 0.006 0.000 0.855 35 G HN 0.084 nan 8.290 nan 0.000 0.576 36 R N 0.350 120.855 120.500 0.010 0.000 2.541 36 R HA 0.161 4.501 4.340 0.000 0.000 0.263 36 R C 0.260 176.562 176.300 0.002 0.000 1.112 36 R CA -0.602 55.503 56.100 0.009 0.000 1.170 36 R CB 0.347 30.654 30.300 0.011 0.000 1.167 36 R HN 0.675 nan 8.270 nan 0.000 0.582 37 N N -0.580 118.120 118.700 -0.000 0.000 2.514 37 N HA 0.207 4.947 4.740 0.000 0.000 0.277 37 N C -0.922 174.585 175.510 -0.006 0.000 1.126 37 N CA -0.311 52.736 53.050 -0.005 0.000 0.978 37 N CB 1.187 39.671 38.487 -0.006 0.000 1.106 37 N HN 0.061 nan 8.380 nan 0.000 0.461 38 V N 2.768 122.677 119.914 -0.009 0.000 2.487 38 V HA 0.281 4.401 4.120 0.000 0.000 0.298 38 V C -0.150 175.937 176.094 -0.012 0.000 1.028 38 V CA -0.791 61.503 62.300 -0.009 0.000 0.860 38 V CB 1.828 33.645 31.823 -0.009 0.000 0.991 38 V HN 0.326 nan 8.190 nan 0.000 0.427 39 V N 6.609 126.516 119.914 -0.011 0.000 2.407 39 V HA 0.478 4.598 4.120 0.000 0.000 0.278 39 V C -0.455 175.631 176.094 -0.013 0.000 1.037 39 V CA -0.394 61.898 62.300 -0.012 0.000 0.900 39 V CB 1.358 33.174 31.823 -0.011 0.000 0.983 39 V HN 0.580 nan 8.190 nan 0.000 0.459 40 L N 5.128 126.342 121.223 -0.014 0.000 2.356 40 L HA 0.519 4.859 4.340 0.000 0.000 0.277 40 L C 0.009 176.871 176.870 -0.012 0.000 0.996 40 L CA -0.341 54.491 54.840 -0.014 0.000 0.822 40 L CB 1.877 43.928 42.059 -0.014 0.000 1.256 40 L HN 0.817 nan 8.230 nan 0.000 0.413 41 E N 3.143 123.335 120.200 -0.013 0.000 2.216 41 E HA 0.489 4.839 4.350 0.000 0.000 0.279 41 E C -1.040 175.555 176.600 -0.007 0.000 0.997 41 E CA -0.970 55.422 56.400 -0.013 0.000 0.817 41 E CB 1.367 31.054 29.700 -0.021 0.000 1.096 41 E HN 0.181 nan 8.360 nan 0.000 0.393 42 K N 3.285 123.688 120.400 0.005 0.000 2.156 42 K HA 0.185 4.505 4.320 0.000 0.000 0.271 42 K C 0.530 177.143 176.600 0.021 0.000 0.995 42 K CA -0.587 55.720 56.287 0.033 0.000 0.890 42 K CB 1.434 33.968 32.500 0.057 0.000 1.073 42 K HN 0.565 nan 8.250 nan 0.000 0.454 43 K N 1.134 121.547 120.400 0.022 0.000 2.059 43 K HA -0.176 4.144 4.320 0.000 0.000 0.212 43 K C 1.389 177.803 176.600 -0.310 0.000 1.050 43 K CA 1.927 58.120 56.287 -0.155 0.000 0.927 43 K CB -0.129 32.253 32.500 -0.197 0.000 0.714 43 K HN 0.355 nan 8.250 nan 0.000 0.447 44 F N 0.018 119.958 119.950 -0.017 0.000 2.387 44 F HA 0.182 4.709 4.527 0.000 0.000 0.278 44 F C 1.804 177.595 175.800 -0.015 0.000 1.010 44 F CA -0.012 57.979 58.000 -0.015 0.000 1.236 44 F CB -1.106 37.885 39.000 -0.014 0.000 1.137 44 F HN -0.059 nan 8.300 nan 0.000 0.604 45 G N 0.511 109.435 108.800 0.206 0.000 2.699 45 G HA2 0.315 4.275 3.960 0.000 0.000 0.246 45 G HA3 0.315 4.275 3.960 0.000 0.000 0.246 45 G C 0.205 175.136 174.900 0.052 0.000 1.219 45 G CA 0.010 45.168 45.100 0.097 0.000 0.866 45 G HN 0.366 nan 8.290 nan 0.000 0.572 46 S N 0.887 116.604 115.700 0.029 0.000 2.626 46 S HA 0.436 4.906 4.470 0.000 0.000 0.257 46 S C -1.913 172.691 174.600 0.006 0.000 1.288 46 S CA -0.842 57.365 58.200 0.011 0.000 0.980 46 S CB 0.998 64.202 63.200 0.006 0.000 0.975 46 S HN 0.629 nan 8.310 nan 0.000 0.577 47 P HA 0.236 nan 4.420 nan 0.000 0.270 47 P C -0.658 176.638 177.300 -0.008 0.000 1.223 47 P CA -0.123 62.974 63.100 -0.006 0.000 0.785 47 P CB 0.256 31.950 31.700 -0.010 0.000 0.923 48 T N 1.522 116.069 114.554 -0.011 0.000 2.908 48 T HA 0.665 5.015 4.350 0.000 0.000 0.290 48 T C 0.141 174.830 174.700 -0.018 0.000 1.034 48 T CA -0.517 61.574 62.100 -0.016 0.000 1.010 48 T CB 0.875 69.733 68.868 -0.018 0.000 1.068 48 T HN 0.434 nan 8.240 nan 0.000 0.481 49 I N -0.590 119.967 120.570 -0.022 0.000 2.545 49 I HA 0.843 5.013 4.170 0.000 0.000 0.292 49 I C -0.607 175.494 176.117 -0.028 0.000 1.040 49 I CA -0.548 60.739 61.300 -0.021 0.000 1.068 49 I CB 2.340 40.329 38.000 -0.018 0.000 1.251 49 I HN 0.491 nan 8.210 nan 0.000 0.424 50 T N 3.616 118.155 114.554 -0.026 0.000 2.742 50 T HA 0.557 4.907 4.350 0.000 0.000 0.282 50 T C 0.061 174.747 174.700 -0.023 0.000 1.025 50 T CA -0.783 61.298 62.100 -0.031 0.000 1.020 50 T CB 2.036 70.884 68.868 -0.033 0.000 1.317 50 T HN 0.731 nan 8.240 nan 0.000 0.538 51 K N -0.153 120.233 120.400 -0.024 0.000 2.617 51 K HA 0.143 4.463 4.320 0.000 0.000 0.184 51 K C -1.001 175.592 176.600 -0.011 0.000 1.295 51 K CA -0.175 56.103 56.287 -0.014 0.000 1.112 51 K CB 0.823 33.315 32.500 -0.014 0.000 1.069 51 K HN 0.495 nan 8.250 nan 0.000 0.570 52 D N 0.169 120.559 120.400 -0.017 0.000 2.349 52 D HA 0.152 4.792 4.640 0.000 0.000 0.232 52 D C 0.907 177.205 176.300 -0.003 0.000 1.071 52 D CA -0.075 53.921 54.000 -0.007 0.000 0.832 52 D CB 1.762 42.548 40.800 -0.022 0.000 1.086 52 D HN 0.222 nan 8.370 nan 0.000 0.504 53 G N 2.833 111.636 108.800 0.005 0.000 2.446 53 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 53 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 53 G C 1.572 176.475 174.900 0.005 0.000 1.168 53 G CA 1.044 46.147 45.100 0.004 0.000 0.771 53 G HN 0.493 nan 8.290 nan 0.000 0.551 54 V N 0.914 120.836 119.914 0.012 0.000 2.407 54 V HA -0.193 3.927 4.120 0.000 0.000 0.248 54 V C 3.049 179.147 176.094 0.006 0.000 1.055 54 V CA 2.317 64.625 62.300 0.014 0.000 1.049 54 V CB -1.313 30.526 31.823 0.028 0.000 0.662 54 V HN 0.366 nan 8.190 nan 0.000 0.455 55 T N 0.516 115.069 114.554 -0.002 0.000 2.684 55 T HA -0.166 4.184 4.350 0.000 0.000 0.267 55 T C 1.986 176.679 174.700 -0.012 0.000 1.036 55 T CA 1.833 63.924 62.100 -0.014 0.000 1.148 55 T CB -0.308 68.540 68.868 -0.034 0.000 0.863 55 T HN 0.320 nan 8.240 nan 0.000 0.436 56 V N 1.795 121.703 119.914 -0.011 0.000 2.307 56 V HA -0.146 3.974 4.120 0.000 0.000 0.245 56 V C 2.934 179.023 176.094 -0.007 0.000 1.045 56 V CA 1.593 63.887 62.300 -0.010 0.000 1.024 56 V CB -1.345 30.473 31.823 -0.008 0.000 0.651 56 V HN 0.529 nan 8.190 nan 0.000 0.449 57 A N -0.140 122.678 122.820 -0.004 0.000 1.917 57 A HA -0.310 4.010 4.320 0.000 0.000 0.219 57 A C 2.297 179.879 177.584 -0.003 0.000 1.182 57 A CA 2.334 54.370 52.037 -0.002 0.000 0.633 57 A CB -0.539 18.462 19.000 0.001 0.000 0.819 57 A HN 0.558 nan 8.150 nan 0.000 0.448 58 K N -0.613 119.785 120.400 -0.002 0.000 2.063 58 K HA -0.141 4.179 4.320 0.000 0.000 0.208 58 K C 1.518 178.113 176.600 -0.007 0.000 1.048 58 K CA 1.385 57.671 56.287 -0.003 0.000 0.928 58 K CB -0.128 32.371 32.500 -0.002 0.000 0.713 58 K HN 0.387 nan 8.250 nan 0.000 0.442 59 E N 0.591 120.785 120.200 -0.009 0.000 2.511 59 E HA -0.021 4.329 4.350 0.000 0.000 0.196 59 E C -0.162 176.430 176.600 -0.013 0.000 1.066 59 E CA 0.269 56.662 56.400 -0.012 0.000 0.871 59 E CB 0.144 29.837 29.700 -0.012 0.000 0.863 59 E HN -0.016 nan 8.360 nan 0.000 0.520 60 V N 2.014 121.921 119.914 -0.012 0.000 2.368 60 V HA 0.165 4.285 4.120 0.000 0.000 0.266 60 V C 0.101 176.185 176.094 -0.017 0.000 1.045 60 V CA -0.154 62.137 62.300 -0.014 0.000 0.899 60 V CB 0.748 32.564 31.823 -0.011 0.000 1.006 60 V HN 0.022 nan 8.190 nan 0.000 0.470 61 E N 5.081 125.267 120.200 -0.023 0.000 2.274 61 E HA 0.517 4.867 4.350 0.000 0.000 0.269 61 E C -1.353 175.223 176.600 -0.039 0.000 0.891 61 E CA -0.673 55.708 56.400 -0.031 0.000 0.784 61 E CB 1.509 31.190 29.700 -0.032 0.000 1.225 61 E HN 0.597 nan 8.360 nan 0.000 0.412 62 L N 3.723 124.918 121.223 -0.046 0.000 2.357 62 L HA 0.343 4.683 4.340 0.000 0.000 0.273 62 L C 1.435 178.256 176.870 -0.080 0.000 1.080 62 L CA -0.516 54.294 54.840 -0.051 0.000 0.803 62 L CB 1.032 43.068 42.059 -0.038 0.000 1.174 62 L HN 0.710 nan 8.230 nan 0.000 0.443 63 E N 0.333 120.490 120.200 -0.072 0.000 2.051 63 E HA -0.159 4.191 4.350 0.000 0.000 0.192 63 E C 0.371 176.897 176.600 -0.122 0.000 0.991 63 E CA 0.859 57.205 56.400 -0.091 0.000 0.799 63 E CB 0.107 29.773 29.700 -0.056 0.000 0.748 63 E HN 0.607 nan 8.360 nan 0.000 0.449 64 D N 0.026 120.383 120.400 -0.072 0.000 2.417 64 D HA -0.073 4.567 4.640 0.000 0.000 0.250 64 D C 0.891 177.161 176.300 -0.051 0.000 1.166 64 D CA 0.184 54.160 54.000 -0.040 0.000 0.881 64 D CB 0.668 41.466 40.800 -0.004 0.000 1.164 64 D HN 0.175 nan 8.370 nan 0.000 0.467 65 H N 3.904 122.970 119.070 -0.006 0.000 2.265 65 H HA -0.156 4.400 4.556 0.000 0.000 0.295 65 H C 1.991 177.313 175.328 -0.011 0.000 1.084 65 H CA 1.264 57.307 56.048 -0.008 0.000 1.261 65 H CB 0.177 29.933 29.762 -0.009 0.000 1.360 65 H HN 0.499 nan 8.280 nan 0.000 0.487 66 L N 0.687 121.983 121.223 0.122 0.000 1.989 66 L HA -0.211 4.129 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 1.497 56.370 54.840 0.055 0.000 0.749 66 L CB -0.510 41.569 42.059 0.033 0.000 0.890 66 L HN 0.341 nan 8.230 nan 0.000 0.431 67 E N -0.074 120.137 120.200 0.020 0.000 2.085 67 E HA -0.264 4.086 4.350 0.000 0.000 0.194 67 E C 1.874 178.474 176.600 -0.000 0.000 0.994 67 E CA 1.550 57.954 56.400 0.006 0.000 0.801 67 E CB -0.288 29.412 29.700 -0.001 0.000 0.743 67 E HN 0.438 nan 8.360 nan 0.000 0.453 68 N N 1.183 119.878 118.700 -0.008 0.000 2.120 68 N HA -0.145 4.595 4.740 0.000 0.000 0.188 68 N C 1.777 177.288 175.510 0.002 0.000 1.024 68 N CA 0.968 54.008 53.050 -0.016 0.000 0.852 68 N CB -0.118 38.340 38.487 -0.047 0.000 1.003 68 N HN 0.085 nan 8.380 nan 0.000 0.424 69 I N -0.178 120.404 120.570 0.020 0.000 2.185 69 I HA -0.279 3.891 4.170 0.000 0.000 0.246 69 I C 2.268 178.390 176.117 0.009 0.000 1.088 69 I CA 1.527 62.840 61.300 0.021 0.000 1.347 69 I CB -0.803 37.211 38.000 0.024 0.000 1.041 69 I HN 0.327 nan 8.210 nan 0.000 0.415 70 G N 0.195 108.998 108.800 0.006 0.000 2.404 70 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 70 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 70 G C 1.879 176.779 174.900 0.001 0.000 1.174 70 G CA 0.773 45.874 45.100 0.002 0.000 0.780 70 G HN 0.498 nan 8.290 nan 0.000 0.537 71 A N 0.182 123.001 122.820 -0.001 0.000 1.883 71 A HA -0.128 4.192 4.320 0.000 0.000 0.217 71 A C 2.433 180.017 177.584 -0.001 0.000 1.186 71 A CA 2.145 54.181 52.037 -0.003 0.000 0.624 71 A CB -0.432 18.564 19.000 -0.007 0.000 0.822 71 A HN 0.317 nan 8.150 nan 0.000 0.444 72 Q N -0.914 118.887 119.800 0.000 0.000 2.050 72 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 72 Q C 2.095 178.098 176.000 0.004 0.000 0.980 72 Q CA 1.185 56.990 55.803 0.003 0.000 0.840 72 Q CB -0.902 27.840 28.738 0.007 0.000 0.898 72 Q HN 0.522 nan 8.270 nan 0.000 0.424 73 L N 0.615 121.840 121.223 0.004 0.000 2.043 73 L HA -0.186 4.154 4.340 0.000 0.000 0.212 73 L C 2.210 179.081 176.870 0.002 0.000 1.075 73 L CA 1.390 56.232 54.840 0.003 0.000 0.752 73 L CB -0.961 41.099 42.059 0.002 0.000 0.891 73 L HN 0.254 nan 8.230 nan 0.000 0.432 74 L N -0.673 120.551 121.223 0.002 0.000 1.988 74 L HA -0.197 4.143 4.340 0.000 0.000 0.207 74 L C 2.475 179.346 176.870 0.002 0.000 1.071 74 L CA 1.766 56.607 54.840 0.002 0.000 0.744 74 L CB -0.685 41.374 42.059 0.001 0.000 0.893 74 L HN 0.165 nan 8.230 nan 0.000 0.433 75 K N -0.436 119.965 120.400 0.002 0.000 2.089 75 K HA -0.224 4.096 4.320 0.000 0.000 0.210 75 K C 2.004 178.606 176.600 0.003 0.000 1.048 75 K CA 1.744 58.032 56.287 0.002 0.000 0.926 75 K CB -0.341 32.161 32.500 0.002 0.000 0.714 75 K HN 0.418 nan 8.250 nan 0.000 0.448 76 E N 0.602 120.805 120.200 0.003 0.000 2.000 76 E HA -0.179 4.171 4.350 0.000 0.000 0.199 76 E C 2.228 178.830 176.600 0.002 0.000 1.011 76 E CA 1.271 57.673 56.400 0.003 0.000 0.836 76 E CB -0.599 29.103 29.700 0.004 0.000 0.778 76 E HN 0.044 nan 8.360 nan 0.000 0.462 77 V N 1.815 121.730 119.914 0.002 0.000 2.380 77 V HA -0.297 3.823 4.120 0.000 0.000 0.251 77 V C 2.433 178.528 176.094 0.001 0.000 1.063 77 V CA 1.960 64.260 62.300 0.001 0.000 1.055 77 V CB -0.997 30.827 31.823 0.001 0.000 0.657 77 V HN 0.297 nan 8.190 nan 0.000 0.455 78 A N 0.762 123.583 122.820 0.002 0.000 1.898 78 A HA -0.189 4.131 4.320 0.000 0.000 0.216 78 A C 2.560 180.145 177.584 0.002 0.000 1.181 78 A CA 2.147 54.185 52.037 0.002 0.000 0.620 78 A CB -0.750 18.252 19.000 0.002 0.000 0.819 78 A HN 0.693 nan 8.150 nan 0.000 0.442 79 S N 0.994 116.696 115.700 0.002 0.000 2.402 79 S HA -0.183 4.287 4.470 0.000 0.000 0.229 79 S C 1.558 176.158 174.600 -0.001 0.000 1.021 79 S CA 1.245 59.446 58.200 0.002 0.000 0.974 79 S CB -0.602 62.600 63.200 0.003 0.000 0.800 79 S HN 0.729 nan 8.310 nan 0.000 0.484 80 K N 1.019 121.418 120.400 -0.001 0.000 2.773 80 K HA 0.134 4.454 4.320 0.000 0.000 0.222 80 K C 0.542 177.141 176.600 -0.002 0.000 0.985 80 K CA 0.790 57.075 56.287 -0.002 0.000 1.126 80 K CB -0.443 32.056 32.500 -0.001 0.000 0.919 80 K HN 0.287 nan 8.250 nan 0.000 0.487 81 T N -0.343 114.210 114.554 -0.002 0.000 3.058 81 T HA -0.021 4.329 4.350 0.000 0.000 0.247 81 T C 1.391 176.088 174.700 -0.004 0.000 0.987 81 T CA -0.097 62.001 62.100 -0.002 0.000 1.062 81 T CB -0.100 68.768 68.868 -0.001 0.000 1.048 81 T HN 0.304 nan 8.240 nan 0.000 0.468 82 N N 1.747 120.445 118.700 -0.004 0.000 2.309 82 N HA -0.103 4.637 4.740 0.000 0.000 0.182 82 N C 0.863 176.368 175.510 -0.010 0.000 1.018 82 N CA 1.006 54.053 53.050 -0.006 0.000 0.876 82 N CB -0.155 38.331 38.487 -0.001 0.000 0.972 82 N HN 0.216 nan 8.380 nan 0.000 0.434 83 D N -0.703 119.691 120.400 -0.009 0.000 2.310 83 D HA -0.022 4.618 4.640 0.000 0.000 0.212 83 D C 1.242 177.535 176.300 -0.012 0.000 0.965 83 D CA 0.566 54.558 54.000 -0.013 0.000 0.879 83 D CB 0.391 41.184 40.800 -0.011 0.000 0.921 83 D HN 0.137 nan 8.370 nan 0.000 0.510 84 V N -1.052 118.857 119.914 -0.009 0.000 3.432 84 V HA 0.483 4.603 4.120 0.000 0.000 0.298 84 V C 0.998 177.087 176.094 -0.008 0.000 1.464 84 V CA 0.481 62.777 62.300 -0.007 0.000 1.046 84 V CB 0.863 32.684 31.823 -0.003 0.000 0.887 84 V HN 0.164 nan 8.190 nan 0.000 0.441 85 A N -0.625 122.188 122.820 -0.010 0.000 2.736 85 A HA 0.541 4.861 4.320 0.000 0.000 0.222 85 A C 1.523 179.098 177.584 -0.016 0.000 1.267 85 A CA 0.650 52.680 52.037 -0.012 0.000 1.026 85 A CB 0.194 19.189 19.000 -0.008 0.000 1.281 85 A HN 1.264 nan 8.150 nan 0.000 0.577 86 G N -0.209 108.581 108.800 -0.018 0.000 2.225 86 G HA2 -0.093 3.867 3.960 0.000 0.000 0.267 86 G HA3 -0.093 3.867 3.960 0.000 0.000 0.267 86 G C -0.175 174.711 174.900 -0.022 0.000 1.024 86 G CA 1.279 46.365 45.100 -0.023 0.000 0.784 86 G HN 1.141 nan 8.290 nan 0.000 0.507 87 D N -3.501 116.891 120.400 -0.014 0.000 2.913 87 D HA 0.536 5.176 4.640 0.000 0.000 0.293 87 D C 0.829 177.126 176.300 -0.005 0.000 1.238 87 D CA 1.359 55.353 54.000 -0.009 0.000 0.738 87 D CB -0.345 40.447 40.800 -0.014 0.000 1.254 87 D HN 1.467 nan 8.370 nan 0.000 0.429 88 G N -0.093 108.706 108.800 -0.003 0.000 2.147 88 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 88 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 88 G C 0.975 175.875 174.900 0.000 0.000 1.005 88 G CA 1.272 46.370 45.100 -0.002 0.000 0.713 88 G HN 0.626 nan 8.290 nan 0.000 0.515 89 T N -0.867 113.689 114.554 0.002 0.000 2.851 89 T HA -0.012 4.338 4.350 0.000 0.000 0.262 89 T C 2.575 177.278 174.700 0.004 0.000 1.043 89 T CA 2.627 64.729 62.100 0.003 0.000 1.140 89 T CB -0.204 68.668 68.868 0.006 0.000 0.872 89 T HN 0.365 nan 8.240 nan 0.000 0.446 90 T N 1.068 115.625 114.554 0.005 0.000 2.737 90 T HA -0.069 4.281 4.350 0.000 0.000 0.265 90 T C 2.106 176.807 174.700 0.003 0.000 1.038 90 T CA 1.802 63.905 62.100 0.004 0.000 1.144 90 T CB -0.778 68.093 68.868 0.005 0.000 0.866 90 T HN 0.376 nan 8.240 nan 0.000 0.434 91 T N 1.834 116.389 114.554 0.002 0.000 2.759 91 T HA -0.087 4.263 4.350 0.000 0.000 0.269 91 T C 2.252 176.953 174.700 0.002 0.000 1.042 91 T CA 1.220 63.321 62.100 0.001 0.000 1.140 91 T CB -0.460 68.408 68.868 -0.001 0.000 0.864 91 T HN 0.424 nan 8.240 nan 0.000 0.455 92 A N 0.849 123.670 122.820 0.002 0.000 1.969 92 A HA -0.089 4.231 4.320 0.000 0.000 0.218 92 A C 2.523 180.109 177.584 0.003 0.000 1.169 92 A CA 1.957 53.995 52.037 0.002 0.000 0.635 92 A CB -1.007 17.994 19.000 0.002 0.000 0.810 92 A HN 0.486 nan 8.150 nan 0.000 0.445 93 T N -0.353 114.202 114.554 0.003 0.000 2.674 93 T HA -0.121 4.229 4.350 0.000 0.000 0.265 93 T C 1.898 176.600 174.700 0.003 0.000 1.039 93 T CA 1.529 63.630 62.100 0.003 0.000 1.150 93 T CB -0.531 68.339 68.868 0.003 0.000 0.864 93 T HN 0.134 nan 8.240 nan 0.000 0.427 94 V N 1.806 121.722 119.914 0.004 0.000 2.231 94 V HA -0.194 3.926 4.120 0.000 0.000 0.248 94 V C 2.569 178.665 176.094 0.005 0.000 1.054 94 V CA 1.742 64.045 62.300 0.004 0.000 1.015 94 V CB -0.803 31.023 31.823 0.005 0.000 0.638 94 V HN 0.438 nan 8.190 nan 0.000 0.444 95 L N -0.088 121.138 121.223 0.005 0.000 2.043 95 L HA -0.250 4.090 4.340 0.000 0.000 0.212 95 L C 2.718 179.591 176.870 0.005 0.000 1.075 95 L CA 1.824 56.668 54.840 0.005 0.000 0.752 95 L CB -0.926 41.136 42.059 0.005 0.000 0.891 95 L HN 0.406 nan 8.230 nan 0.000 0.432 96 A N -0.657 122.166 122.820 0.004 0.000 1.902 96 A HA -0.291 4.029 4.320 0.000 0.000 0.217 96 A C 2.275 179.861 177.584 0.004 0.000 1.181 96 A CA 1.916 53.956 52.037 0.004 0.000 0.623 96 A CB -0.621 18.381 19.000 0.003 0.000 0.818 96 A HN 0.506 nan 8.150 nan 0.000 0.443 97 Q N -0.519 119.283 119.800 0.004 0.000 2.014 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 97 Q C 2.293 178.296 176.000 0.005 0.000 0.993 97 Q CA 2.055 57.860 55.803 0.004 0.000 0.850 97 Q CB -0.414 28.326 28.738 0.004 0.000 0.916 97 Q HN 0.600 nan 8.270 nan 0.000 0.417 98 A N 1.015 123.838 122.820 0.006 0.000 1.859 98 A HA -0.247 4.073 4.320 0.000 0.000 0.217 98 A C 2.047 179.635 177.584 0.006 0.000 1.198 98 A CA 1.947 53.987 52.037 0.006 0.000 0.629 98 A CB -1.078 17.926 19.000 0.007 0.000 0.830 98 A HN 0.551 nan 8.150 nan 0.000 0.446 99 I N -0.334 120.239 120.570 0.006 0.000 2.194 99 I HA -0.263 3.907 4.170 0.000 0.000 0.246 99 I C 2.342 178.462 176.117 0.006 0.000 1.093 99 I CA 1.460 62.764 61.300 0.006 0.000 1.355 99 I CB -0.501 37.502 38.000 0.006 0.000 1.046 99 I HN 0.187 nan 8.210 nan 0.000 0.413 100 V N 0.587 120.504 119.914 0.006 0.000 2.358 100 V HA -0.269 3.851 4.120 0.000 0.000 0.246 100 V C 2.601 178.699 176.094 0.006 0.000 1.047 100 V CA 1.799 64.102 62.300 0.006 0.000 1.035 100 V CB -0.769 31.057 31.823 0.005 0.000 0.658 100 V HN 0.384 nan 8.190 nan 0.000 0.452 101 R N 0.138 120.642 120.500 0.006 0.000 2.109 101 R HA -0.184 4.156 4.340 0.000 0.000 0.227 101 R C 2.471 178.775 176.300 0.007 0.000 1.132 101 R CA 2.006 58.109 56.100 0.006 0.000 0.907 101 R CB -0.348 29.956 30.300 0.006 0.000 0.825 101 R HN 0.443 nan 8.270 nan 0.000 0.432 102 E N -0.375 119.829 120.200 0.007 0.000 2.147 102 E HA -0.182 4.168 4.350 0.000 0.000 0.199 102 E C 1.877 178.481 176.600 0.007 0.000 1.005 102 E CA 1.480 57.884 56.400 0.007 0.000 0.810 102 E CB -0.685 29.020 29.700 0.007 0.000 0.736 102 E HN 0.644 nan 8.360 nan 0.000 0.460 103 G N 1.353 110.157 108.800 0.007 0.000 2.480 103 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 103 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 103 G C 1.748 176.653 174.900 0.008 0.000 1.200 103 G CA 0.784 45.888 45.100 0.007 0.000 0.782 103 G HN 0.213 nan 8.290 nan 0.000 0.554 104 L N 0.255 121.483 121.223 0.008 0.000 2.131 104 L HA -0.045 4.295 4.340 0.000 0.000 0.210 104 L C 2.795 179.671 176.870 0.009 0.000 1.092 104 L CA 1.414 56.259 54.840 0.010 0.000 0.759 104 L CB -0.353 41.711 42.059 0.010 0.000 0.903 104 L HN 0.276 nan 8.230 nan 0.000 0.435 105 K N 0.533 120.938 120.400 0.008 0.000 1.991 105 K HA -0.198 4.122 4.320 0.000 0.000 0.212 105 K C 1.933 178.537 176.600 0.008 0.000 1.049 105 K CA 1.675 57.967 56.287 0.008 0.000 0.932 105 K CB -0.055 32.449 32.500 0.007 0.000 0.717 105 K HN 0.284 nan 8.250 nan 0.000 0.441 106 N N 0.392 119.097 118.700 0.008 0.000 2.223 106 N HA -0.133 4.607 4.740 0.000 0.000 0.185 106 N C 1.770 177.285 175.510 0.008 0.000 1.016 106 N CA 1.206 54.260 53.050 0.007 0.000 0.863 106 N CB 0.016 38.507 38.487 0.007 0.000 0.983 106 N HN 0.067 nan 8.380 nan 0.000 0.429 107 V N 1.413 121.332 119.914 0.009 0.000 2.548 107 V HA -0.113 4.007 4.120 0.000 0.000 0.249 107 V C 2.333 178.433 176.094 0.011 0.000 1.055 107 V CA 1.547 63.853 62.300 0.010 0.000 1.065 107 V CB -0.631 31.199 31.823 0.012 0.000 0.681 107 V HN 0.256 nan 8.190 nan 0.000 0.462 108 A N -0.255 122.572 122.820 0.010 0.000 2.119 108 A HA 0.202 4.522 4.320 0.000 0.000 0.217 108 A C 2.096 179.685 177.584 0.009 0.000 1.153 108 A CA 1.300 53.343 52.037 0.010 0.000 0.692 108 A CB -0.321 18.685 19.000 0.010 0.000 0.799 108 A HN 0.542 nan 8.150 nan 0.000 0.458 109 A N -1.894 120.931 122.820 0.008 0.000 2.307 109 A HA 0.460 4.780 4.320 0.000 0.000 0.218 109 A C 1.546 179.134 177.584 0.006 0.000 1.228 109 A CA 1.013 53.053 52.037 0.007 0.000 0.857 109 A CB -0.620 18.384 19.000 0.006 0.000 0.897 109 A HN 1.687 nan 8.150 nan 0.000 0.495 110 G N -1.925 106.880 108.800 0.007 0.000 2.179 110 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 110 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 110 G C 0.460 175.364 174.900 0.007 0.000 0.990 110 G CA 0.064 45.167 45.100 0.007 0.000 0.646 110 G HN 1.521 nan 8.290 nan 0.000 0.517 111 A N -0.030 122.795 122.820 0.007 0.000 2.445 111 A HA 0.581 4.901 4.320 0.000 0.000 0.242 111 A C 0.463 178.052 177.584 0.008 0.000 1.075 111 A CA 0.597 52.638 52.037 0.007 0.000 0.777 111 A CB 0.261 19.265 19.000 0.007 0.000 1.013 111 A HN 0.935 nan 8.150 nan 0.000 0.493 112 N N 2.057 120.761 118.700 0.007 0.000 2.442 112 N HA 0.287 5.027 4.740 0.000 0.000 0.265 112 N C -1.930 173.585 175.510 0.008 0.000 1.138 112 N CA -1.719 51.335 53.050 0.008 0.000 0.956 112 N CB 0.975 39.467 38.487 0.007 0.000 1.067 112 N HN 0.189 nan 8.380 nan 0.000 0.474 113 P HA -0.183 nan 4.420 nan 0.000 0.213 113 P C 1.343 178.648 177.300 0.008 0.000 1.170 113 P CA 1.336 64.442 63.100 0.010 0.000 0.902 113 P CB 0.168 31.875 31.700 0.012 0.000 0.789 114 L N -0.997 120.231 121.223 0.008 0.000 2.013 114 L HA -0.250 4.090 4.340 0.000 0.000 0.212 114 L C 2.523 179.397 176.870 0.006 0.000 1.073 114 L CA 2.013 56.857 54.840 0.007 0.000 0.753 114 L CB -1.532 40.531 42.059 0.007 0.000 0.890 114 L HN -0.022 nan 8.230 nan 0.000 0.432 115 A N 0.166 122.990 122.820 0.006 0.000 1.908 115 A HA -0.174 4.146 4.320 0.000 0.000 0.218 115 A C 2.290 179.878 177.584 0.006 0.000 1.181 115 A CA 1.489 53.529 52.037 0.006 0.000 0.627 115 A CB -0.715 18.288 19.000 0.005 0.000 0.818 115 A HN 0.370 nan 8.150 nan 0.000 0.445 116 L N -0.772 120.455 121.223 0.006 0.000 2.042 116 L HA -0.237 4.103 4.340 0.000 0.000 0.210 116 L C 2.630 179.503 176.870 0.006 0.000 1.076 116 L CA 2.050 56.894 54.840 0.006 0.000 0.749 116 L CB -0.454 41.609 42.059 0.007 0.000 0.893 116 L HN 0.505 nan 8.230 nan 0.000 0.432 117 K N 0.551 120.954 120.400 0.006 0.000 1.978 117 K HA -0.213 4.107 4.320 0.000 0.000 0.214 117 K C 2.231 178.834 176.600 0.005 0.000 1.049 117 K CA 1.561 57.851 56.287 0.005 0.000 0.939 117 K CB -0.085 32.418 32.500 0.005 0.000 0.721 117 K HN 0.096 nan 8.250 nan 0.000 0.441 118 R N -0.447 120.056 120.500 0.005 0.000 2.165 118 R HA -0.199 4.141 4.340 0.000 0.000 0.254 118 R C 2.455 178.757 176.300 0.004 0.000 1.153 118 R CA 1.700 57.802 56.100 0.004 0.000 0.971 118 R CB -0.804 29.498 30.300 0.004 0.000 0.878 118 R HN 0.487 nan 8.270 nan 0.000 0.449 119 G N 0.717 109.520 108.800 0.005 0.000 2.403 119 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 119 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 119 G C 1.455 176.358 174.900 0.005 0.000 1.154 119 G CA 0.404 45.507 45.100 0.005 0.000 0.784 119 G HN 0.177 nan 8.290 nan 0.000 0.538 120 I N 0.693 121.266 120.570 0.005 0.000 2.286 120 I HA -0.133 4.037 4.170 0.000 0.000 0.248 120 I C 2.690 178.810 176.117 0.005 0.000 1.115 120 I CA 1.061 62.365 61.300 0.005 0.000 1.392 120 I CB -0.230 37.773 38.000 0.005 0.000 1.065 120 I HN 0.286 nan 8.210 nan 0.000 0.418 121 E N 1.306 121.509 120.200 0.005 0.000 2.015 121 E HA -0.203 4.147 4.350 0.000 0.000 0.191 121 E C 2.138 178.741 176.600 0.004 0.000 0.991 121 E CA 1.052 57.454 56.400 0.004 0.000 0.802 121 E CB -0.137 29.565 29.700 0.003 0.000 0.759 121 E HN 0.437 nan 8.360 nan 0.000 0.447 122 K N 0.855 121.258 120.400 0.004 0.000 2.113 122 K HA -0.177 4.143 4.320 0.000 0.000 0.208 122 K C 2.250 178.853 176.600 0.005 0.000 1.047 122 K CA 1.181 57.471 56.287 0.005 0.000 0.928 122 K CB -0.241 32.261 32.500 0.005 0.000 0.716 122 K HN 0.075 nan 8.250 nan 0.000 0.446 123 A N 1.237 124.061 122.820 0.006 0.000 1.858 123 A HA -0.138 4.182 4.320 0.000 0.000 0.216 123 A C 2.457 180.045 177.584 0.007 0.000 1.190 123 A CA 1.555 53.596 52.037 0.006 0.000 0.617 123 A CB -0.800 18.204 19.000 0.007 0.000 0.827 123 A HN 0.071 nan 8.150 nan 0.000 0.443 124 V N 0.154 120.071 119.914 0.006 0.000 2.287 124 V HA -0.322 3.798 4.120 0.000 0.000 0.248 124 V C 2.428 178.525 176.094 0.006 0.000 1.053 124 V CA 2.436 64.739 62.300 0.006 0.000 1.027 124 V CB -0.957 30.869 31.823 0.005 0.000 0.646 124 V HN 0.649 nan 8.190 nan 0.000 0.447 125 E N 0.146 120.350 120.200 0.005 0.000 2.026 125 E HA -0.335 4.015 4.350 0.000 0.000 0.206 125 E C 2.332 178.935 176.600 0.006 0.000 1.028 125 E CA 1.691 58.094 56.400 0.005 0.000 0.845 125 E CB -0.480 29.222 29.700 0.005 0.000 0.772 125 E HN 0.585 nan 8.360 nan 0.000 0.462 126 A N 1.227 124.051 122.820 0.006 0.000 1.958 126 A HA -0.260 4.060 4.320 0.000 0.000 0.221 126 A C 2.352 179.941 177.584 0.008 0.000 1.178 126 A CA 2.260 54.302 52.037 0.007 0.000 0.642 126 A CB -0.806 18.198 19.000 0.007 0.000 0.816 126 A HN 0.360 nan 8.150 nan 0.000 0.453 127 A N -0.753 122.072 122.820 0.008 0.000 1.855 127 A HA 0.021 4.341 4.320 0.000 0.000 0.215 127 A C 2.249 179.838 177.584 0.009 0.000 1.191 127 A CA 1.777 53.819 52.037 0.009 0.000 0.613 127 A CB -1.032 17.973 19.000 0.009 0.000 0.829 127 A HN 0.441 nan 8.150 nan 0.000 0.442 128 V N 0.147 120.066 119.914 0.007 0.000 2.287 128 V HA -0.310 3.810 4.120 0.000 0.000 0.248 128 V C 2.530 178.628 176.094 0.007 0.000 1.053 128 V CA 2.429 64.733 62.300 0.007 0.000 1.027 128 V CB -0.854 30.973 31.823 0.006 0.000 0.646 128 V HN 0.783 nan 8.190 nan 0.000 0.447 129 E N 0.152 120.356 120.200 0.007 0.000 2.171 129 E HA -0.333 4.017 4.350 0.000 0.000 0.197 129 E C 2.131 178.736 176.600 0.009 0.000 0.997 129 E CA 1.778 58.183 56.400 0.008 0.000 0.810 129 E CB -0.041 29.663 29.700 0.007 0.000 0.738 129 E HN 0.500 nan 8.360 nan 0.000 0.467 130 K N 0.592 120.998 120.400 0.010 0.000 2.116 130 K HA -0.039 4.281 4.320 0.000 0.000 0.203 130 K C 1.824 178.431 176.600 0.012 0.000 1.052 130 K CA 1.080 57.374 56.287 0.012 0.000 0.952 130 K CB -0.194 32.315 32.500 0.013 0.000 0.729 130 K HN 0.187 nan 8.250 nan 0.000 0.446 131 I N 0.776 121.352 120.570 0.011 0.000 2.163 131 I HA -0.328 3.842 4.170 0.000 0.000 0.243 131 I C 2.121 178.243 176.117 0.009 0.000 1.085 131 I CA 1.450 62.756 61.300 0.010 0.000 1.347 131 I CB -0.301 37.704 38.000 0.008 0.000 1.044 131 I HN 0.153 nan 8.210 nan 0.000 0.408 132 K N 1.216 121.621 120.400 0.008 0.000 1.978 132 K HA -0.139 4.181 4.320 0.000 0.000 0.214 132 K C 2.155 178.760 176.600 0.009 0.000 1.049 132 K CA 1.660 57.952 56.287 0.008 0.000 0.939 132 K CB -0.444 32.060 32.500 0.007 0.000 0.721 132 K HN 0.284 nan 8.250 nan 0.000 0.441 133 A N 0.803 123.629 122.820 0.009 0.000 2.272 133 A HA -0.118 4.202 4.320 0.000 0.000 0.213 133 A C 1.720 179.311 177.584 0.012 0.000 1.183 133 A CA 1.069 53.112 52.037 0.010 0.000 0.719 133 A CB -0.216 18.790 19.000 0.010 0.000 0.771 133 A HN 0.233 nan 8.150 nan 0.000 0.484 134 L N -2.164 119.066 121.223 0.012 0.000 2.766 134 L HA 0.510 4.850 4.340 0.000 0.000 0.242 134 L C 1.042 177.919 176.870 0.013 0.000 1.136 134 L CA 0.594 55.443 54.840 0.014 0.000 0.933 134 L CB -0.059 42.010 42.059 0.017 0.000 1.241 134 L HN 0.247 nan 8.230 nan 0.000 0.522 135 A N 0.070 122.896 122.820 0.010 0.000 2.322 135 A HA 0.598 4.918 4.320 0.000 0.000 0.269 135 A C -0.304 177.285 177.584 0.007 0.000 1.094 135 A CA -0.281 51.761 52.037 0.008 0.000 0.807 135 A CB 0.164 19.167 19.000 0.006 0.000 1.047 135 A HN 0.182 nan 8.150 nan 0.000 0.487 136 I N 2.205 122.778 120.570 0.006 0.000 2.362 136 I HA 0.289 4.459 4.170 0.000 0.000 0.289 136 I C -2.384 173.735 176.117 0.003 0.000 0.994 136 I CA -2.069 59.234 61.300 0.005 0.000 1.158 136 I CB 1.935 39.938 38.000 0.005 0.000 1.315 136 I HN 0.379 nan 8.210 nan 0.000 0.451 137 P HA 0.104 nan 4.420 nan 0.000 0.271 137 P C -0.730 176.570 177.300 0.001 0.000 1.216 137 P CA -0.148 62.954 63.100 0.003 0.000 0.776 137 P CB 0.846 32.548 31.700 0.003 0.000 0.881 138 V N 4.123 124.037 119.914 0.000 0.000 2.305 138 V HA 0.209 4.329 4.120 0.000 0.000 0.275 138 V C 0.595 176.689 176.094 -0.001 0.000 1.020 138 V CA 0.152 62.451 62.300 -0.001 0.000 0.811 138 V CB 0.509 32.330 31.823 -0.003 0.000 1.031 138 V HN 0.621 nan 8.190 nan 0.000 0.439 139 E N 0.785 120.985 120.200 0.000 0.000 2.603 139 E HA 0.133 4.483 4.350 0.000 0.000 0.218 139 E C -0.118 176.483 176.600 0.001 0.000 0.878 139 E CA -0.419 55.981 56.400 0.001 0.000 1.348 139 E CB 0.822 30.523 29.700 0.002 0.000 1.318 139 E HN 0.608 nan 8.360 nan 0.000 0.673 140 D N 1.307 121.708 120.400 0.000 0.000 2.372 140 D HA -0.004 4.636 4.640 0.000 0.000 0.243 140 D C 1.166 177.466 176.300 -0.000 0.000 1.297 140 D CA 0.222 54.222 54.000 0.000 0.000 0.958 140 D CB 0.995 41.795 40.800 0.000 0.000 1.114 140 D HN -0.067 nan 8.370 nan 0.000 0.496 141 R N 0.857 121.357 120.500 -0.000 0.000 2.055 141 R HA -0.050 4.290 4.340 0.000 0.000 0.226 141 R C 1.764 178.062 176.300 -0.002 0.000 1.135 141 R CA 1.519 57.619 56.100 -0.001 0.000 0.959 141 R CB -0.213 30.087 30.300 -0.000 0.000 0.854 141 R HN 0.257 nan 8.270 nan 0.000 0.431 142 K N 0.364 120.762 120.400 -0.002 0.000 2.057 142 K HA -0.062 4.258 4.320 0.000 0.000 0.207 142 K C 2.090 178.688 176.600 -0.004 0.000 1.049 142 K CA 1.416 57.701 56.287 -0.003 0.000 0.931 142 K CB -0.330 32.168 32.500 -0.002 0.000 0.714 142 K HN 0.282 nan 8.250 nan 0.000 0.440 143 A N 2.154 124.972 122.820 -0.003 0.000 1.848 143 A HA -0.235 4.085 4.320 0.000 0.000 0.217 143 A C 2.157 179.738 177.584 -0.005 0.000 1.220 143 A CA 1.839 53.874 52.037 -0.003 0.000 0.645 143 A CB -1.009 17.990 19.000 -0.002 0.000 0.842 143 A HN 0.221 nan 8.150 nan 0.000 0.451 144 I N -0.618 119.949 120.570 -0.005 0.000 2.236 144 I HA -0.336 3.834 4.170 0.000 0.000 0.249 144 I C 2.643 178.753 176.117 -0.011 0.000 1.102 144 I CA 2.103 63.399 61.300 -0.008 0.000 1.365 144 I CB -0.486 37.510 38.000 -0.006 0.000 1.051 144 I HN 0.607 nan 8.210 nan 0.000 0.420 145 E N 1.051 121.245 120.200 -0.011 0.000 2.028 145 E HA -0.225 4.125 4.350 0.000 0.000 0.191 145 E C 2.073 178.664 176.600 -0.015 0.000 0.988 145 E CA 1.231 57.622 56.400 -0.015 0.000 0.799 145 E CB 0.056 29.748 29.700 -0.013 0.000 0.755 145 E HN 0.495 nan 8.360 nan 0.000 0.447 146 E N 0.079 120.273 120.200 -0.010 0.000 2.058 146 E HA -0.206 4.144 4.350 0.000 0.000 0.194 146 E C 2.240 178.835 176.600 -0.009 0.000 0.997 146 E CA 1.463 57.858 56.400 -0.009 0.000 0.801 146 E CB -0.062 29.634 29.700 -0.006 0.000 0.746 146 E HN 0.127 nan 8.360 nan 0.000 0.450 147 V N 1.574 121.482 119.914 -0.009 0.000 2.231 147 V HA -0.347 3.773 4.120 0.000 0.000 0.248 147 V C 2.399 178.487 176.094 -0.009 0.000 1.054 147 V CA 2.160 64.455 62.300 -0.009 0.000 1.015 147 V CB -0.872 30.945 31.823 -0.010 0.000 0.638 147 V HN 0.383 nan 8.190 nan 0.000 0.444 148 A N -0.657 122.156 122.820 -0.013 0.000 1.908 148 A HA -0.255 4.065 4.320 0.000 0.000 0.218 148 A C 2.362 179.939 177.584 -0.011 0.000 1.181 148 A CA 2.600 54.628 52.037 -0.015 0.000 0.627 148 A CB -1.083 17.900 19.000 -0.028 0.000 0.818 148 A HN 0.548 nan 8.150 nan 0.000 0.445 149 T N 0.489 115.035 114.554 -0.014 0.000 2.720 149 T HA -0.154 4.196 4.350 0.000 0.000 0.268 149 T C 1.777 176.480 174.700 0.006 0.000 1.037 149 T CA 1.678 63.773 62.100 -0.009 0.000 1.144 149 T CB -0.451 68.410 68.868 -0.011 0.000 0.864 149 T HN 0.478 nan 8.240 nan 0.000 0.444 150 I N 1.640 122.211 120.570 0.002 0.000 2.162 150 I HA -0.144 4.026 4.170 0.000 0.000 0.238 150 I C 2.682 178.806 176.117 0.012 0.000 1.076 150 I CA 1.282 62.585 61.300 0.004 0.000 1.353 150 I CB -0.630 37.366 38.000 -0.006 0.000 1.063 150 I HN 0.237 nan 8.210 nan 0.000 0.408 151 S N 1.244 116.950 115.700 0.009 0.000 2.493 151 S HA -0.102 4.368 4.470 0.000 0.000 0.243 151 S C 1.789 176.414 174.600 0.042 0.000 0.991 151 S CA 1.054 59.261 58.200 0.013 0.000 0.957 151 S CB -0.413 62.788 63.200 0.002 0.000 0.756 151 S HN 0.534 nan 8.310 nan 0.000 0.521 152 A N 1.378 124.238 122.820 0.068 0.000 2.108 152 A HA 0.354 4.674 4.320 0.000 0.000 0.206 152 A C 0.899 178.577 177.584 0.155 0.000 1.212 152 A CA 0.251 52.382 52.037 0.157 0.000 0.843 152 A CB -0.350 18.742 19.000 0.155 0.000 0.902 152 A HN 0.561 nan 8.150 nan 0.000 0.477 153 N N 0.088 118.839 118.700 0.086 0.000 2.780 153 N HA -0.164 4.576 4.740 0.000 0.000 0.247 153 N C -1.444 174.122 175.510 0.095 0.000 1.076 153 N CA 0.754 53.844 53.050 0.067 0.000 0.688 153 N CB -0.634 37.885 38.487 0.053 0.000 0.957 153 N HN 0.448 nan 8.380 nan 0.000 0.551 154 D N -0.679 119.768 120.400 0.078 0.000 2.369 154 D HA 0.117 4.758 4.640 0.000 0.000 0.212 154 D C -1.998 174.302 176.300 0.001 0.000 1.326 154 D CA -0.918 53.119 54.000 0.062 0.000 0.933 154 D CB 1.479 42.352 40.800 0.122 0.000 1.516 154 D HN 0.029 nan 8.370 nan 0.000 0.557 155 P HA -0.123 nan 4.420 nan 0.000 0.220 155 P C 0.892 178.170 177.300 -0.037 0.000 1.148 155 P CA 0.993 64.083 63.100 -0.017 0.000 0.803 155 P CB 0.864 32.560 31.700 -0.007 0.000 0.782 156 E N 0.124 120.296 120.200 -0.046 0.000 2.008 156 E HA -0.079 4.271 4.350 0.000 0.000 0.191 156 E C 2.195 178.720 176.600 -0.125 0.000 0.986 156 E CA 1.046 57.405 56.400 -0.069 0.000 0.807 156 E CB -0.705 28.960 29.700 -0.059 0.000 0.766 156 E HN 0.014 nan 8.360 nan 0.000 0.450 157 V N 1.500 121.286 119.914 -0.214 0.000 2.568 157 V HA -0.222 3.898 4.120 0.000 0.000 0.253 157 V C 2.316 178.282 176.094 -0.215 0.000 1.072 157 V CA 1.873 63.957 62.300 -0.361 0.000 1.084 157 V CB -1.201 30.169 31.823 -0.755 0.000 0.676 157 V HN 0.420 nan 8.190 nan 0.000 0.469 158 G N -0.282 108.441 108.800 -0.129 0.000 2.421 158 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 158 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 158 G C 1.689 176.550 174.900 -0.066 0.000 1.171 158 G CA 0.652 45.706 45.100 -0.077 0.000 0.775 158 G HN 0.345 nan 8.290 nan 0.000 0.543 159 K N 0.293 120.657 120.400 -0.060 0.000 1.991 159 K HA -0.005 4.315 4.320 0.000 0.000 0.212 159 K C 2.631 179.207 176.600 -0.041 0.000 1.049 159 K CA 0.880 57.143 56.287 -0.040 0.000 0.932 159 K CB -0.925 31.555 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 -0.065 0.000 1.997 160 L HA -0.252 4.088 4.340 0.000 0.000 0.216 160 L C 2.548 179.380 176.870 -0.062 0.000 1.074 160 L CA 1.476 56.279 54.840 -0.062 0.000 0.763 160 L CB -0.630 41.361 42.059 -0.114 0.000 0.890 160 L HN 0.174 nan 8.230 nan 0.000 0.434 161 I N -0.250 120.265 120.570 -0.092 0.000 2.208 161 I HA -0.319 3.851 4.170 0.000 0.000 0.245 161 I C 2.824 178.917 176.117 -0.041 0.000 1.097 161 I CA 1.230 62.484 61.300 -0.076 0.000 1.363 161 I CB -0.546 37.406 38.000 -0.080 0.000 1.051 161 I HN 0.259 nan 8.210 nan 0.000 0.413 162 A N 0.793 123.595 122.820 -0.030 0.000 1.858 162 A HA -0.229 4.091 4.320 0.000 0.000 0.216 162 A C 2.015 179.607 177.584 0.013 0.000 1.190 162 A CA 2.048 54.079 52.037 -0.010 0.000 0.617 162 A CB -0.646 18.348 19.000 -0.010 0.000 0.827 162 A HN 0.357 nan 8.150 nan 0.000 0.443 163 D N 0.255 120.672 120.400 0.028 0.000 2.092 163 D HA -0.127 4.513 4.640 0.000 0.000 0.193 163 D C 2.281 178.663 176.300 0.137 0.000 0.994 163 D CA 1.680 55.728 54.000 0.079 0.000 0.828 163 D CB -0.671 40.187 40.800 0.097 0.000 0.963 163 D HN 0.416 nan 8.370 nan 0.000 0.450 164 A N 1.110 123.979 122.820 0.081 0.000 1.927 164 A HA -0.242 4.078 4.320 0.000 0.000 0.220 164 A C 2.327 179.928 177.584 0.027 0.000 1.185 164 A CA 1.982 54.020 52.037 0.000 0.000 0.639 164 A CB -0.652 18.268 19.000 -0.134 0.000 0.820 164 A HN 0.193 nan 8.150 nan 0.000 0.451 165 M N -1.310 118.299 119.600 0.016 0.000 2.156 165 M HA -0.109 4.371 4.480 0.000 0.000 0.264 165 M C 2.092 178.418 176.300 0.042 0.000 1.067 165 M CA 1.245 56.554 55.300 0.015 0.000 1.131 165 M CB -0.532 32.068 32.600 -0.000 0.000 1.368 165 M HN 0.387 nan 8.290 nan 0.000 0.416 166 E N 1.122 121.353 120.200 0.052 0.000 2.086 166 E HA -0.228 4.122 4.350 0.000 0.000 0.200 166 E C 1.880 178.520 176.600 0.067 0.000 1.012 166 E CA 1.610 58.040 56.400 0.050 0.000 0.812 166 E CB -0.218 29.510 29.700 0.046 0.000 0.743 166 E HN 0.579 nan 8.360 nan 0.000 0.453 167 K N 0.034 120.510 120.400 0.127 0.000 2.078 167 K HA 0.017 4.337 4.320 0.000 0.000 0.203 167 K C 2.281 178.977 176.600 0.159 0.000 1.043 167 K CA 0.798 57.177 56.287 0.152 0.000 0.960 167 K CB -0.041 32.605 32.500 0.244 0.000 0.761 167 K HN -0.078 nan 8.250 nan 0.000 0.448 168 V N 0.953 120.977 119.914 0.183 0.000 2.626 168 V HA -0.043 4.077 4.120 0.000 0.000 0.252 168 V C 1.067 177.194 176.094 0.055 0.000 1.067 168 V CA 1.075 63.441 62.300 0.109 0.000 1.081 168 V CB -1.221 30.628 31.823 0.044 0.000 0.686 168 V HN 0.653 nan 8.190 nan 0.000 0.468 169 G N -0.055 108.772 108.800 0.044 0.000 2.756 169 G HA2 -0.201 3.759 3.960 0.000 0.000 0.678 169 G HA3 -0.201 3.759 3.960 0.000 0.000 0.678 169 G C 0.262 175.168 174.900 0.009 0.000 1.349 169 G CA 0.088 45.203 45.100 0.024 0.000 0.847 169 G HN 0.199 nan 8.290 nan 0.000 0.548 170 K N 0.222 120.625 120.400 0.005 0.000 1.991 170 K HA -0.097 4.223 4.320 0.000 0.000 0.212 170 K C 1.869 178.465 176.600 -0.008 0.000 1.049 170 K CA 1.970 58.256 56.287 -0.002 0.000 0.932 170 K CB -0.099 32.401 32.500 -0.000 0.000 0.717 170 K HN 0.630 nan 8.250 nan 0.000 0.441 171 E N 0.785 120.980 120.200 -0.008 0.000 2.403 171 E HA 0.044 4.394 4.350 0.000 0.000 0.187 171 E C 0.648 177.235 176.600 -0.021 0.000 1.073 171 E CA -0.453 55.938 56.400 -0.016 0.000 0.888 171 E CB 0.391 30.082 29.700 -0.015 0.000 1.035 171 E HN 0.279 nan 8.360 nan 0.000 0.471 172 G N 0.885 109.676 108.800 -0.015 0.000 2.535 172 G HA2 0.436 4.396 3.960 0.000 0.000 0.282 172 G HA3 0.436 4.396 3.960 0.000 0.000 0.282 172 G C -0.134 174.745 174.900 -0.035 0.000 1.350 172 G CA -0.584 44.507 45.100 -0.015 0.000 1.039 172 G HN 0.055 nan 8.290 nan 0.000 0.509 173 I N 0.196 120.742 120.570 -0.039 0.000 2.406 173 I HA 0.431 4.601 4.170 0.000 0.000 0.290 173 I C -0.568 175.502 176.117 -0.079 0.000 0.999 173 I CA -0.280 60.985 61.300 -0.058 0.000 1.124 173 I CB 1.749 39.717 38.000 -0.053 0.000 1.289 173 I HN 0.144 nan 8.210 nan 0.000 0.441 174 I N 4.813 125.334 120.570 -0.082 0.000 2.686 174 I HA 0.534 4.704 4.170 0.000 0.000 0.295 174 I C -0.676 175.391 176.117 -0.083 0.000 1.114 174 I CA -0.359 60.878 61.300 -0.105 0.000 1.038 174 I CB 2.626 40.567 38.000 -0.099 0.000 1.238 174 I HN 0.475 nan 8.210 nan 0.000 0.420 175 T N 3.610 118.111 114.554 -0.088 0.000 2.883 175 T HA 0.514 4.864 4.350 0.000 0.000 0.301 175 T C -0.950 173.721 174.700 -0.047 0.000 1.158 175 T CA -0.575 61.491 62.100 -0.057 0.000 1.007 175 T CB 2.647 71.487 68.868 -0.047 0.000 1.186 175 T HN 0.191 nan 8.240 nan 0.000 0.499 176 V N 2.582 122.486 119.914 -0.016 0.000 2.384 176 V HA 0.531 4.651 4.120 0.000 0.000 0.287 176 V C -0.542 175.564 176.094 0.020 0.000 1.020 176 V CA -0.725 61.584 62.300 0.014 0.000 0.850 176 V CB 1.535 33.391 31.823 0.056 0.000 0.987 176 V HN 0.748 nan 8.190 nan 0.000 0.436 177 E N 2.853 123.065 120.200 0.020 0.000 2.227 177 E HA 0.433 4.783 4.350 0.000 0.000 0.268 177 E C -0.722 175.898 176.600 0.034 0.000 0.907 177 E CA -0.948 55.463 56.400 0.019 0.000 0.786 177 E CB 2.268 31.971 29.700 0.004 0.000 1.191 177 E HN 0.618 nan 8.360 nan 0.000 0.411 178 E N 0.949 121.165 120.200 0.028 0.000 1.791 178 E HA 0.094 4.444 4.350 0.000 0.000 0.263 178 E C 0.168 176.782 176.600 0.023 0.000 1.213 178 E CA 0.000 56.417 56.400 0.028 0.000 0.991 178 E CB 0.358 30.069 29.700 0.019 0.000 1.068 178 E HN 0.260 nan 8.360 nan 0.000 0.417 179 S N 2.494 118.212 115.700 0.030 0.000 2.612 179 S HA 0.015 4.485 4.470 0.000 0.000 0.253 179 S C 0.924 175.535 174.600 0.020 0.000 1.346 179 S CA 0.076 58.290 58.200 0.023 0.000 0.976 179 S CB 0.639 63.856 63.200 0.029 0.000 0.949 179 S HN 0.501 nan 8.310 nan 0.000 0.584 180 K N 0.165 120.575 120.400 0.015 0.000 2.399 180 K HA 0.141 4.461 4.320 0.000 0.000 0.196 180 K C 0.608 177.216 176.600 0.014 0.000 1.103 180 K CA 0.116 56.410 56.287 0.012 0.000 0.986 180 K CB 0.192 32.696 32.500 0.008 0.000 0.952 180 K HN 0.655 nan 8.250 nan 0.000 0.541 181 S N 0.931 116.641 115.700 0.017 0.000 2.579 181 S HA 0.144 4.614 4.470 0.000 0.000 0.275 181 S C 0.919 175.532 174.600 0.023 0.000 1.345 181 S CA -0.486 57.724 58.200 0.018 0.000 1.031 181 S CB 0.542 63.753 63.200 0.017 0.000 0.892 181 S HN 0.155 nan 8.310 nan 0.000 0.529 182 L N 0.337 121.573 121.223 0.021 0.000 2.645 182 L HA 0.305 4.645 4.340 0.000 0.000 0.234 182 L C 0.583 177.472 176.870 0.032 0.000 1.165 182 L CA 0.348 55.203 54.840 0.025 0.000 0.944 182 L CB -0.831 41.240 42.059 0.019 0.000 1.149 182 L HN 0.714 nan 8.230 nan 0.000 0.446 183 E N -0.382 119.838 120.200 0.032 0.000 2.288 183 E HA 0.361 4.711 4.350 0.000 0.000 0.268 183 E C -0.745 175.877 176.600 0.037 0.000 0.885 183 E CA -0.548 55.872 56.400 0.033 0.000 0.767 183 E CB 2.286 31.999 29.700 0.021 0.000 1.220 183 E HN -0.122 nan 8.360 nan 0.000 0.427 184 T N 2.541 117.116 114.554 0.035 0.000 2.767 184 T HA 0.315 4.665 4.350 0.000 0.000 0.288 184 T C -0.511 174.184 174.700 -0.010 0.000 0.963 184 T CA -0.465 61.648 62.100 0.021 0.000 1.019 184 T CB 0.650 69.523 68.868 0.010 0.000 0.923 184 T HN 0.366 nan 8.240 nan 0.000 0.468 185 E N 1.462 121.656 120.200 -0.009 0.000 2.410 185 E HA 0.651 5.001 4.350 0.000 0.000 0.269 185 E C -1.415 175.176 176.600 -0.015 0.000 0.937 185 E CA -1.122 55.275 56.400 -0.006 0.000 0.793 185 E CB 1.909 31.616 29.700 0.011 0.000 1.314 185 E HN 0.269 nan 8.360 nan 0.000 0.447 186 L N 1.173 122.402 121.223 0.009 0.000 2.325 186 L HA 0.487 4.827 4.340 0.000 0.000 0.281 186 L C -1.548 175.374 176.870 0.086 0.000 1.004 186 L CA -0.228 54.617 54.840 0.007 0.000 0.823 186 L CB 0.781 42.862 42.059 0.037 0.000 1.236 186 L HN 0.429 nan 8.230 nan 0.000 0.415 187 K N 5.070 125.487 120.400 0.028 0.000 2.378 187 K HA 0.508 4.828 4.320 0.000 0.000 0.252 187 K C -1.434 175.211 176.600 0.075 0.000 0.931 187 K CA -0.382 55.982 56.287 0.128 0.000 0.794 187 K CB 1.951 34.489 32.500 0.063 0.000 1.181 187 K HN 0.307 nan 8.250 nan 0.000 0.425 188 F N 2.329 122.276 119.950 -0.005 0.000 2.359 188 F HA 0.189 4.716 4.527 0.000 0.000 0.355 188 F C 0.410 176.211 175.800 0.002 0.000 1.132 188 F CA -0.813 57.186 58.000 -0.002 0.000 1.246 188 F CB 0.123 39.121 39.000 -0.003 0.000 1.569 188 F HN 0.157 nan 8.300 nan 0.000 0.561 189 V N 0.379 120.349 119.914 0.092 0.000 3.751 189 V HA 0.254 4.374 4.120 0.000 0.000 0.274 189 V C 0.269 176.404 176.094 0.068 0.000 0.960 189 V CA -0.589 61.751 62.300 0.067 0.000 0.960 189 V CB 0.958 32.798 31.823 0.028 0.000 1.244 189 V HN 0.283 nan 8.190 nan 0.000 0.417 190 E N -0.680 119.550 120.200 0.051 0.000 2.207 190 E HA 0.718 5.068 4.350 0.000 0.000 0.270 190 E C 0.025 176.658 176.600 0.055 0.000 0.927 190 E CA 0.547 56.979 56.400 0.054 0.000 0.799 190 E CB 1.524 31.248 29.700 0.040 0.000 1.172 190 E HN 0.960 nan 8.360 nan 0.000 0.404 191 G N 0.634 109.483 108.800 0.081 0.000 2.323 191 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 191 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 191 G C -2.077 172.956 174.900 0.222 0.000 1.278 191 G CA -0.583 44.585 45.100 0.113 0.000 0.860 191 G HN 0.316 nan 8.290 nan 0.000 0.504 192 Y N -0.356 119.967 120.300 0.039 0.000 2.705 192 Y HA 0.797 5.347 4.550 0.000 0.000 0.332 192 Y C -1.018 174.946 175.900 0.106 0.000 1.221 192 Y CA -0.638 57.496 58.100 0.058 0.000 1.059 192 Y CB 2.432 40.917 38.460 0.043 0.000 1.298 192 Y HN 0.796 nan 8.280 nan 0.000 0.459 193 Q N 3.089 122.779 119.800 -0.182 0.000 2.429 193 Q HA 0.421 4.761 4.340 0.000 0.000 0.247 193 Q C -2.173 173.792 176.000 -0.058 0.000 0.915 193 Q CA -0.461 55.322 55.803 -0.033 0.000 0.971 193 Q CB 1.463 30.148 28.738 -0.088 0.000 1.468 193 Q HN 0.590 nan 8.270 nan 0.000 0.439 194 F N 0.111 119.957 119.950 -0.172 0.000 2.611 194 F HA 0.636 5.163 4.527 0.000 0.000 0.324 194 F C -0.379 175.370 175.800 -0.085 0.000 1.061 194 F CA -1.172 56.745 58.000 -0.139 0.000 0.954 194 F CB 1.307 40.270 39.000 -0.062 0.000 1.301 194 F HN 0.215 nan 8.300 nan 0.000 0.482 195 D N 2.682 123.064 120.400 -0.029 0.000 2.517 195 D HA 0.290 4.930 4.640 0.000 0.000 0.220 195 D C -0.578 175.649 176.300 -0.121 0.000 1.158 195 D CA 0.264 54.201 54.000 -0.105 0.000 0.992 195 D CB 0.645 41.436 40.800 -0.015 0.000 1.058 195 D HN 0.277 nan 8.370 nan 0.000 0.516 196 K N 0.005 120.217 120.400 -0.314 0.000 2.562 196 K HA 0.659 4.979 4.320 0.000 0.000 0.267 196 K C -0.126 176.274 176.600 -0.332 0.000 0.938 196 K CA -0.761 55.387 56.287 -0.232 0.000 0.840 196 K CB 2.371 34.813 32.500 -0.097 0.000 1.390 196 K HN 0.269 nan 8.250 nan 0.000 0.428 197 G N 0.130 108.796 108.800 -0.222 0.000 3.140 197 G HA2 0.475 4.435 3.960 0.000 0.000 0.271 197 G HA3 0.475 4.435 3.960 0.000 0.000 0.271 197 G C -1.144 173.683 174.900 -0.122 0.000 1.370 197 G CA -0.733 44.195 45.100 -0.287 0.000 1.014 197 G HN 0.472 nan 8.290 nan 0.000 0.541 198 Y N -0.180 120.164 120.300 0.072 0.000 2.729 198 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 198 Y C 1.429 177.441 175.900 0.186 0.000 1.208 198 Y CA -0.957 57.262 58.100 0.199 0.000 1.521 198 Y CB -0.122 38.498 38.460 0.266 0.000 1.233 198 Y HN 0.279 nan 8.280 nan 0.000 0.539 199 I N 1.502 122.330 120.570 0.428 0.000 2.530 199 I HA -0.190 3.980 4.170 0.000 0.000 0.257 199 I C 0.957 177.192 176.117 0.197 0.000 1.179 199 I CA 1.518 62.987 61.300 0.283 0.000 1.440 199 I CB -0.144 38.031 38.000 0.292 0.000 1.087 199 I HN 0.683 nan 8.210 nan 0.000 0.440 200 S N -0.059 115.723 115.700 0.137 0.000 2.619 200 S HA 0.340 4.810 4.470 0.000 0.000 0.280 200 S C -1.989 172.529 174.600 -0.137 0.000 1.150 200 S CA -1.314 56.815 58.200 -0.119 0.000 0.978 200 S CB 1.722 64.586 63.200 -0.561 0.000 1.041 200 S HN -0.143 nan 8.310 nan 0.000 0.485 201 P HA -0.062 nan 4.420 nan 0.000 0.231 201 P C 0.471 177.491 177.300 -0.465 0.000 1.158 201 P CA 0.759 63.659 63.100 -0.333 0.000 0.763 201 P CB -0.167 31.461 31.700 -0.121 0.000 0.805 202 Y N -1.533 118.511 120.300 -0.427 0.000 2.516 202 Y HA 0.088 4.638 4.550 0.000 0.000 0.291 202 Y C 2.168 177.935 175.900 -0.221 0.000 1.131 202 Y CA 0.575 58.479 58.100 -0.326 0.000 1.281 202 Y CB -1.116 37.150 38.460 -0.323 0.000 1.013 202 Y HN -0.088 nan 8.280 nan 0.000 0.554 203 F N -1.143 118.754 119.950 -0.089 0.000 2.748 203 F HA 0.002 4.529 4.527 0.000 0.000 0.299 203 F C 0.820 176.508 175.800 -0.187 0.000 1.154 203 F CA -0.481 57.461 58.000 -0.096 0.000 1.446 203 F CB -0.021 38.957 39.000 -0.037 0.000 1.112 203 F HN -0.307 nan 8.300 nan 0.000 0.584 204 V N 1.047 120.846 119.914 -0.191 0.000 2.694 204 V HA -0.133 3.987 4.120 0.000 0.000 0.306 204 V C 1.095 177.147 176.094 -0.069 0.000 1.054 204 V CA 0.871 63.048 62.300 -0.205 0.000 1.161 204 V CB 1.063 32.704 31.823 -0.303 0.000 0.916 204 V HN 0.245 nan 8.190 nan 0.000 0.490 205 T N 2.761 117.297 114.554 -0.029 0.000 2.953 205 T HA 0.002 4.352 4.350 0.000 0.000 0.247 205 T C 0.937 175.622 174.700 -0.024 0.000 1.029 205 T CA 0.516 62.609 62.100 -0.012 0.000 1.144 205 T CB -0.058 68.814 68.868 0.007 0.000 0.870 205 T HN 0.623 nan 8.240 nan 0.000 0.446 206 N N 1.548 120.237 118.700 -0.019 0.000 2.469 206 N HA 0.218 4.958 4.740 0.000 0.000 0.253 206 N C -2.435 173.057 175.510 -0.031 0.000 0.970 206 N CA -2.065 50.973 53.050 -0.020 0.000 0.940 206 N CB 2.157 40.642 38.487 -0.004 0.000 1.128 206 N HN -0.094 nan 8.380 nan 0.000 0.503 207 P HA -0.107 nan 4.420 nan 0.000 0.215 207 P C 0.670 177.950 177.300 -0.032 0.000 1.153 207 P CA 1.396 64.464 63.100 -0.054 0.000 0.853 207 P CB 0.572 32.237 31.700 -0.058 0.000 0.788 208 E N -0.716 119.469 120.200 -0.024 0.000 2.005 208 E HA -0.168 4.182 4.350 0.000 0.000 0.198 208 E C 1.998 178.596 176.600 -0.003 0.000 1.010 208 E CA 2.072 58.461 56.400 -0.019 0.000 0.825 208 E CB -1.053 28.631 29.700 -0.027 0.000 0.769 208 E HN 0.336 nan 8.360 nan 0.000 0.456 209 T N -0.890 113.669 114.554 0.007 0.000 3.051 209 T HA -0.086 4.264 4.350 0.000 0.000 0.269 209 T C 1.087 175.818 174.700 0.052 0.000 1.127 209 T CA 0.439 62.559 62.100 0.032 0.000 1.107 209 T CB -0.015 68.876 68.868 0.038 0.000 0.898 209 T HN 0.066 nan 8.240 nan 0.000 0.517 210 M N 1.046 120.671 119.600 0.042 0.000 2.461 210 M HA -0.142 4.338 4.480 0.000 0.000 0.203 210 M C -0.484 175.921 176.300 0.175 0.000 0.428 210 M CA 0.785 56.131 55.300 0.077 0.000 0.509 210 M CB -2.245 30.420 32.600 0.108 0.000 1.851 210 M HN 0.631 nan 8.290 nan 0.000 0.834 211 E N -0.463 119.808 120.200 0.118 0.000 2.281 211 E HA 0.792 5.142 4.350 0.000 0.000 0.262 211 E C -0.068 176.596 176.600 0.108 0.000 0.933 211 E CA -0.581 55.919 56.400 0.167 0.000 0.809 211 E CB 1.779 31.538 29.700 0.098 0.000 1.242 211 E HN 0.362 nan 8.360 nan 0.000 0.418 212 A N 1.509 124.417 122.820 0.146 0.000 2.360 212 A HA 0.452 4.772 4.320 0.000 0.000 0.309 212 A C -0.901 176.726 177.584 0.071 0.000 1.311 212 A CA -0.548 51.546 52.037 0.094 0.000 0.805 212 A CB 0.467 19.555 19.000 0.148 0.000 1.144 212 A HN 0.271 nan 8.150 nan 0.000 0.486 213 V N 4.303 124.241 119.914 0.041 0.000 2.370 213 V HA 0.412 4.532 4.120 0.000 0.000 0.279 213 V C -0.249 175.854 176.094 0.015 0.000 1.029 213 V CA -0.160 62.156 62.300 0.027 0.000 0.870 213 V CB 1.044 32.879 31.823 0.020 0.000 0.984 213 V HN 0.743 nan 8.190 nan 0.000 0.451 214 L N 5.057 126.287 121.223 0.011 0.000 2.333 214 L HA 0.626 4.966 4.340 0.000 0.000 0.280 214 L C -0.118 176.746 176.870 -0.010 0.000 1.004 214 L CA -0.437 54.403 54.840 -0.000 0.000 0.820 214 L CB 2.002 44.060 42.059 -0.002 0.000 1.247 214 L HN 0.567 nan 8.230 nan 0.000 0.416 215 E N 2.803 122.992 120.200 -0.018 0.000 2.171 215 E HA 0.182 4.532 4.350 0.000 0.000 0.271 215 E C -1.086 175.481 176.600 -0.056 0.000 0.916 215 E CA -0.681 55.701 56.400 -0.030 0.000 0.774 215 E CB 1.425 31.113 29.700 -0.021 0.000 1.128 215 E HN 0.492 nan 8.360 nan 0.000 0.403 216 D N 1.575 121.927 120.400 -0.081 0.000 2.812 216 D HA -0.184 4.456 4.640 0.000 0.000 0.237 216 D C -1.137 175.032 176.300 -0.218 0.000 1.162 216 D CA 0.884 54.799 54.000 -0.142 0.000 0.740 216 D CB -0.562 40.167 40.800 -0.118 0.000 1.000 216 D HN 0.477 nan 8.370 nan 0.000 0.416 217 A N 0.507 123.202 122.820 -0.208 0.000 2.350 217 A HA 0.772 5.092 4.320 0.000 0.000 0.318 217 A C -0.192 177.211 177.584 -0.301 0.000 1.132 217 A CA -0.638 51.273 52.037 -0.210 0.000 0.811 217 A CB 0.964 19.934 19.000 -0.050 0.000 1.313 217 A HN 0.084 nan 8.150 nan 0.000 0.454 218 F N -0.235 119.715 119.950 -0.000 0.000 2.371 218 F HA 0.495 5.022 4.527 0.000 0.000 0.329 218 F C 0.494 176.295 175.800 0.002 0.000 1.107 218 F CA -0.032 57.968 58.000 0.001 0.000 1.137 218 F CB 1.131 40.131 39.000 -0.001 0.000 1.214 218 F HN 0.236 nan 8.300 nan 0.000 0.536 219 I N 4.254 124.931 120.570 0.178 0.000 2.557 219 I HA 0.128 4.298 4.170 0.000 0.000 0.277 219 I C -0.799 175.373 176.117 0.090 0.000 1.106 219 I CA -0.743 60.620 61.300 0.104 0.000 1.180 219 I CB 0.834 38.873 38.000 0.065 0.000 1.392 219 I HN 0.318 nan 8.210 nan 0.000 0.506 220 L N 7.358 128.634 121.223 0.088 0.000 2.704 220 L HA 0.169 4.509 4.340 0.000 0.000 0.279 220 L C -0.085 176.809 176.870 0.041 0.000 1.147 220 L CA 0.784 55.659 54.840 0.058 0.000 0.994 220 L CB -0.439 41.645 42.059 0.042 0.000 1.332 220 L HN 0.344 nan 8.230 nan 0.000 0.471 221 I N 6.322 126.911 120.570 0.031 0.000 2.269 221 I HA 0.202 4.372 4.170 0.000 0.000 0.293 221 I C 0.059 176.186 176.117 0.017 0.000 1.106 221 I CA -0.377 60.928 61.300 0.008 0.000 1.248 221 I CB 0.425 38.413 38.000 -0.021 0.000 1.444 221 I HN 0.327 nan 8.210 nan 0.000 0.497 222 V N 5.732 125.657 119.914 0.018 0.000 3.234 222 V HA 0.279 4.399 4.120 0.000 0.000 0.317 222 V C 0.874 176.976 176.094 0.012 0.000 1.081 222 V CA -0.338 61.977 62.300 0.024 0.000 1.037 222 V CB 2.073 33.910 31.823 0.023 0.000 1.148 222 V HN 0.803 nan 8.190 nan 0.000 0.453 223 E N -0.165 120.046 120.200 0.017 0.000 2.639 223 E HA 0.199 4.549 4.350 0.000 0.000 0.225 223 E C 0.550 177.160 176.600 0.016 0.000 0.921 223 E CA -0.170 56.237 56.400 0.011 0.000 1.184 223 E CB 0.676 30.384 29.700 0.013 0.000 1.160 223 E HN 0.618 nan 8.360 nan 0.000 0.547 224 K N 0.829 121.239 120.400 0.017 0.000 2.177 224 K HA 0.285 4.605 4.320 0.000 0.000 0.238 224 K C -0.589 176.023 176.600 0.019 0.000 1.015 224 K CA -0.594 55.702 56.287 0.015 0.000 0.922 224 K CB 1.092 33.595 32.500 0.005 0.000 1.127 224 K HN -0.217 nan 8.250 nan 0.000 0.469 225 K N 2.042 122.454 120.400 0.020 0.000 2.231 225 K HA 0.161 4.481 4.320 0.000 0.000 0.275 225 K C -0.927 175.685 176.600 0.020 0.000 1.105 225 K CA -0.370 55.932 56.287 0.026 0.000 0.931 225 K CB 0.957 33.474 32.500 0.028 0.000 1.296 225 K HN 0.286 nan 8.250 nan 0.000 0.446 226 V N 3.549 123.477 119.914 0.023 0.000 2.390 226 V HA -0.060 4.060 4.120 0.000 0.000 0.260 226 V C 1.166 177.274 176.094 0.023 0.000 1.043 226 V CA 0.504 62.814 62.300 0.017 0.000 1.047 226 V CB 0.153 31.989 31.823 0.020 0.000 1.066 226 V HN 0.812 nan 8.190 nan 0.000 0.481 227 S N 2.269 117.978 115.700 0.015 0.000 2.649 227 S HA 0.161 4.631 4.470 0.000 0.000 0.246 227 S C 0.465 175.070 174.600 0.008 0.000 1.057 227 S CA -0.387 57.822 58.200 0.016 0.000 1.051 227 S CB 0.043 63.252 63.200 0.015 0.000 1.018 227 S HN 0.616 nan 8.310 nan 0.000 0.569 228 N N 0.885 119.585 118.700 0.001 0.000 2.438 228 N HA 0.456 5.196 4.740 0.000 0.000 0.282 228 N C 0.849 176.355 175.510 -0.007 0.000 1.037 228 N CA -0.355 52.691 53.050 -0.005 0.000 0.942 228 N CB 1.679 40.158 38.487 -0.012 0.000 1.136 228 N HN -0.087 nan 8.380 nan 0.000 0.481 229 V N 3.171 123.082 119.914 -0.006 0.000 2.358 229 V HA -0.136 3.984 4.120 0.000 0.000 0.246 229 V C 2.369 178.455 176.094 -0.014 0.000 1.047 229 V CA 1.386 63.683 62.300 -0.006 0.000 1.035 229 V CB -0.675 31.146 31.823 -0.004 0.000 0.658 229 V HN 0.667 nan 8.190 nan 0.000 0.452 230 R N 1.759 122.249 120.500 -0.017 0.000 2.096 230 R HA -0.229 4.111 4.340 0.000 0.000 0.240 230 R C 2.140 178.420 176.300 -0.033 0.000 1.139 230 R CA 2.311 58.397 56.100 -0.023 0.000 0.952 230 R CB -0.693 29.593 30.300 -0.023 0.000 0.854 230 R HN 0.800 nan 8.270 nan 0.000 0.436 231 E N -0.741 119.436 120.200 -0.038 0.000 2.511 231 E HA -0.090 4.260 4.350 0.000 0.000 0.196 231 E C 1.724 178.293 176.600 -0.052 0.000 1.066 231 E CA 0.662 57.029 56.400 -0.055 0.000 0.871 231 E CB -0.107 29.557 29.700 -0.061 0.000 0.863 231 E HN 0.462 nan 8.360 nan 0.000 0.520 232 L N -0.198 121.004 121.223 -0.035 0.000 2.547 232 L HA 0.189 4.529 4.340 0.000 0.000 0.218 232 L C 2.027 178.882 176.870 -0.026 0.000 1.048 232 L CA 0.025 54.849 54.840 -0.027 0.000 0.859 232 L CB 0.132 42.183 42.059 -0.013 0.000 1.128 232 L HN 0.149 nan 8.230 nan 0.000 0.483 233 L N 1.213 122.423 121.223 -0.023 0.000 2.051 233 L HA -0.194 4.146 4.340 0.000 0.000 0.214 233 L C -0.441 176.413 176.870 -0.028 0.000 1.076 233 L CA 1.847 56.674 54.840 -0.021 0.000 0.758 233 L CB -1.792 40.256 42.059 -0.018 0.000 0.890 233 L HN 0.291 nan 8.230 nan 0.000 0.433 234 P HA -0.233 nan 4.420 nan 0.000 0.212 234 P C 1.756 179.030 177.300 -0.042 0.000 1.178 234 P CA 1.887 64.966 63.100 -0.036 0.000 0.915 234 P CB -0.067 31.609 31.700 -0.040 0.000 0.788 235 I N -1.306 119.237 120.570 -0.045 0.000 2.286 235 I HA -0.207 3.963 4.170 0.000 0.000 0.248 235 I C 2.624 178.702 176.117 -0.065 0.000 1.115 235 I CA 0.808 62.073 61.300 -0.058 0.000 1.392 235 I CB -0.757 37.215 38.000 -0.047 0.000 1.065 235 I HN -0.125 nan 8.210 nan 0.000 0.418 236 L N 0.751 121.948 121.223 -0.044 0.000 2.127 236 L HA -0.213 4.127 4.340 0.000 0.000 0.211 236 L C 2.463 179.311 176.870 -0.036 0.000 1.089 236 L CA 1.876 56.696 54.840 -0.034 0.000 0.757 236 L CB -0.582 41.466 42.059 -0.019 0.000 0.899 236 L HN 0.223 nan 8.230 nan 0.000 0.434 237 E N -1.130 119.047 120.200 -0.038 0.000 2.051 237 E HA -0.201 4.149 4.350 0.000 0.000 0.189 237 E C 2.062 178.633 176.600 -0.048 0.000 0.979 237 E CA 1.059 57.439 56.400 -0.034 0.000 0.803 237 E CB -0.122 29.561 29.700 -0.028 0.000 0.761 237 E HN 0.652 nan 8.360 nan 0.000 0.451 238 Q N 0.598 120.357 119.800 -0.069 0.000 2.045 238 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 238 Q C 2.399 178.320 176.000 -0.131 0.000 0.991 238 Q CA 1.674 57.418 55.803 -0.097 0.000 0.851 238 Q CB -0.218 28.447 28.738 -0.122 0.000 0.911 238 Q HN 0.113 nan 8.270 nan 0.000 0.418 239 V N 1.000 120.816 119.914 -0.164 0.000 2.515 239 V HA -0.253 3.867 4.120 0.000 0.000 0.250 239 V C 2.274 178.346 176.094 -0.035 0.000 1.058 239 V CA 1.544 63.741 62.300 -0.172 0.000 1.064 239 V CB -1.080 30.656 31.823 -0.144 0.000 0.675 239 V HN 0.396 nan 8.190 nan 0.000 0.461 240 A N -0.316 122.488 122.820 -0.026 0.000 1.883 240 A HA -0.299 4.021 4.320 0.000 0.000 0.217 240 A C 2.145 179.735 177.584 0.009 0.000 1.186 240 A CA 1.940 53.977 52.037 0.001 0.000 0.624 240 A CB -0.500 18.497 19.000 -0.004 0.000 0.822 240 A HN 0.620 nan 8.150 nan 0.000 0.444 241 Q N -0.838 118.960 119.800 -0.004 0.000 2.488 241 Q HA -0.046 4.294 4.340 0.000 0.000 0.211 241 Q C 1.520 177.533 176.000 0.021 0.000 0.967 241 Q CA 1.213 57.018 55.803 0.004 0.000 0.926 241 Q CB -0.194 28.540 28.738 -0.007 0.000 0.992 241 Q HN 0.672 nan 8.270 nan 0.000 0.506 242 T N -0.886 113.689 114.554 0.036 0.000 3.023 242 T HA 0.019 4.369 4.350 0.000 0.000 0.266 242 T C 1.403 176.169 174.700 0.109 0.000 1.093 242 T CA 0.935 63.092 62.100 0.095 0.000 1.129 242 T CB 0.045 69.025 68.868 0.187 0.000 0.899 242 T HN 0.598 nan 8.240 nan 0.000 0.491 243 G N 1.552 110.402 108.800 0.084 0.000 2.179 243 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 243 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 243 G C 0.125 175.071 174.900 0.077 0.000 0.977 243 G CA 0.213 45.352 45.100 0.066 0.000 0.641 243 G HN 0.477 nan 8.290 nan 0.000 0.533 244 K N 1.266 121.747 120.400 0.135 0.000 2.095 244 K HA 0.527 4.847 4.320 0.000 0.000 0.252 244 K C -2.128 174.554 176.600 0.136 0.000 0.977 244 K CA -1.717 54.645 56.287 0.125 0.000 0.900 244 K CB 1.844 34.437 32.500 0.155 0.000 1.060 244 K HN 0.091 nan 8.250 nan 0.000 0.449 245 P HA 0.189 nan 4.420 nan 0.000 0.276 245 P C -1.267 176.097 177.300 0.108 0.000 1.261 245 P CA -0.540 62.597 63.100 0.062 0.000 0.800 245 P CB 0.745 32.456 31.700 0.017 0.000 1.066 246 L N 1.408 122.673 121.223 0.069 0.000 2.436 246 L HA 0.550 4.890 4.340 0.000 0.000 0.268 246 L C -1.609 175.268 176.870 0.011 0.000 0.974 246 L CA -0.966 53.926 54.840 0.086 0.000 0.826 246 L CB 1.804 43.913 42.059 0.083 0.000 1.291 246 L HN 0.164 nan 8.230 nan 0.000 0.406 247 L N 6.077 127.320 121.223 0.033 0.000 2.298 247 L HA 0.640 4.980 4.340 0.000 0.000 0.284 247 L C -1.146 175.738 176.870 0.024 0.000 1.013 247 L CA -0.057 54.789 54.840 0.009 0.000 0.824 247 L CB 0.986 43.071 42.059 0.043 0.000 1.221 247 L HN 0.576 nan 8.230 nan 0.000 0.418 248 I N 6.378 126.942 120.570 -0.011 0.000 2.353 248 I HA 0.320 4.490 4.170 0.000 0.000 0.293 248 I C -0.019 176.130 176.117 0.053 0.000 0.992 248 I CA -0.214 61.095 61.300 0.014 0.000 1.268 248 I CB 1.341 39.334 38.000 -0.011 0.000 1.387 248 I HN 0.580 nan 8.210 nan 0.000 0.478 249 I N 6.311 126.918 120.570 0.061 0.000 2.976 249 I HA 0.320 4.490 4.170 0.000 0.000 0.328 249 I C 0.550 176.694 176.117 0.045 0.000 1.396 249 I CA -0.121 61.228 61.300 0.082 0.000 0.869 249 I CB 0.561 38.600 38.000 0.065 0.000 2.156 249 I HN 0.602 nan 8.210 nan 0.000 0.595 250 A N 1.751 124.603 122.820 0.053 0.000 2.259 250 A HA 0.273 4.593 4.320 0.000 0.000 0.278 250 A C 1.406 179.017 177.584 0.045 0.000 1.107 250 A CA -0.241 51.820 52.037 0.039 0.000 0.828 250 A CB 0.418 19.443 19.000 0.042 0.000 1.111 250 A HN 0.697 nan 8.150 nan 0.000 0.498 251 E N -0.811 119.410 120.200 0.034 0.000 2.347 251 E HA 0.005 4.355 4.350 0.000 0.000 0.196 251 E C -0.281 176.354 176.600 0.057 0.000 1.008 251 E CA 1.020 57.442 56.400 0.036 0.000 0.852 251 E CB 0.182 29.900 29.700 0.030 0.000 0.783 251 E HN 0.488 nan 8.360 nan 0.000 0.505 252 D N -0.754 119.683 120.400 0.062 0.000 2.751 252 D HA 0.113 4.753 4.640 0.000 0.000 0.236 252 D C -1.876 174.468 176.300 0.072 0.000 1.196 252 D CA -0.528 53.516 54.000 0.074 0.000 0.741 252 D CB 2.256 43.096 40.800 0.067 0.000 1.474 252 D HN -0.064 nan 8.370 nan 0.000 0.452 253 V N 3.685 123.653 119.914 0.091 0.000 2.409 253 V HA 0.463 4.583 4.120 0.000 0.000 0.290 253 V C 0.218 176.364 176.094 0.087 0.000 1.017 253 V CA -0.511 61.844 62.300 0.092 0.000 0.841 253 V CB 1.453 33.352 31.823 0.126 0.000 1.003 253 V HN 0.539 nan 8.190 nan 0.000 0.426 254 E N 3.315 123.551 120.200 0.061 0.000 2.440 254 E HA 0.819 5.169 4.350 0.000 0.000 0.263 254 E C 0.635 177.253 176.600 0.031 0.000 0.938 254 E CA -0.365 56.062 56.400 0.045 0.000 0.831 254 E CB 1.611 31.334 29.700 0.038 0.000 1.456 254 E HN 0.849 nan 8.360 nan 0.000 0.427 255 G N 1.048 109.859 108.800 0.018 0.000 2.627 255 G HA2 -0.448 3.512 3.960 0.000 0.000 0.312 255 G HA3 -0.448 3.512 3.960 0.000 0.000 0.312 255 G C 0.760 175.665 174.900 0.007 0.000 1.299 255 G CA 0.974 46.079 45.100 0.009 0.000 0.989 255 G HN 0.752 nan 8.290 nan 0.000 0.547 256 E N 0.341 120.544 120.200 0.005 0.000 2.049 256 E HA -0.120 4.230 4.350 0.000 0.000 0.198 256 E C 3.097 179.705 176.600 0.015 0.000 1.007 256 E CA 1.659 58.062 56.400 0.004 0.000 0.809 256 E CB -0.411 29.291 29.700 0.002 0.000 0.749 256 E HN 0.789 nan 8.360 nan 0.000 0.450 257 A N 1.537 124.369 122.820 0.021 0.000 1.881 257 A HA -0.258 4.062 4.320 0.000 0.000 0.219 257 A C 2.249 179.870 177.584 0.062 0.000 1.215 257 A CA 1.916 53.974 52.037 0.034 0.000 0.648 257 A CB -0.919 18.102 19.000 0.034 0.000 0.832 257 A HN 0.260 nan 8.150 nan 0.000 0.455 258 L N -0.594 120.672 121.223 0.071 0.000 2.083 258 L HA -0.042 4.298 4.340 0.000 0.000 0.209 258 L C 2.702 179.615 176.870 0.072 0.000 1.083 258 L CA 2.184 57.091 54.840 0.113 0.000 0.752 258 L CB -0.852 41.260 42.059 0.088 0.000 0.899 258 L HN 0.403 nan 8.230 nan 0.000 0.433 259 A N -1.503 121.327 122.820 0.017 0.000 1.858 259 A HA -0.209 4.111 4.320 0.000 0.000 0.216 259 A C 2.260 179.844 177.584 0.001 0.000 1.190 259 A CA 2.379 54.402 52.037 -0.023 0.000 0.617 259 A CB -1.250 17.731 19.000 -0.030 0.000 0.827 259 A HN 0.489 nan 8.150 nan 0.000 0.443 260 T N 0.701 115.269 114.554 0.022 0.000 2.652 260 T HA -0.133 4.217 4.350 0.000 0.000 0.267 260 T C 1.835 176.573 174.700 0.063 0.000 1.039 260 T CA 1.555 63.673 62.100 0.030 0.000 1.153 260 T CB -0.505 68.377 68.868 0.024 0.000 0.863 260 T HN 0.349 nan 8.240 nan 0.000 0.428 261 L N 0.769 122.055 121.223 0.105 0.000 2.081 261 L HA -0.138 4.202 4.340 0.000 0.000 0.212 261 L C 2.649 179.686 176.870 0.278 0.000 1.080 261 L CA 1.032 55.970 54.840 0.164 0.000 0.754 261 L CB -0.729 41.451 42.059 0.202 0.000 0.893 261 L HN 0.173 nan 8.230 nan 0.000 0.433 262 V N -1.144 118.922 119.914 0.253 0.000 2.379 262 V HA -0.202 3.918 4.120 0.000 0.000 0.245 262 V C 2.372 178.508 176.094 0.070 0.000 1.044 262 V CA 1.288 63.681 62.300 0.155 0.000 1.036 262 V CB -0.125 31.606 31.823 -0.154 0.000 0.664 262 V HN 0.179 nan 8.190 nan 0.000 0.453 263 V N 0.803 120.732 119.914 0.025 0.000 2.261 263 V HA -0.254 3.866 4.120 0.000 0.000 0.246 263 V C 2.300 178.416 176.094 0.037 0.000 1.047 263 V CA 2.252 64.559 62.300 0.011 0.000 1.015 263 V CB -0.881 30.941 31.823 -0.003 0.000 0.642 263 V HN 0.576 nan 8.190 nan 0.000 0.446 264 N N 0.319 119.047 118.700 0.047 0.000 2.289 264 N HA -0.192 4.548 4.740 0.000 0.000 0.184 264 N C 1.849 177.393 175.510 0.057 0.000 1.016 264 N CA 1.461 54.537 53.050 0.043 0.000 0.872 264 N CB -0.237 38.272 38.487 0.037 0.000 0.973 264 N HN 0.471 nan 8.380 nan 0.000 0.433 265 K N 1.756 122.212 120.400 0.093 0.000 2.025 265 K HA 0.029 4.349 4.320 0.000 0.000 0.207 265 K C 1.815 178.470 176.600 0.092 0.000 1.049 265 K CA 1.004 57.360 56.287 0.115 0.000 0.933 265 K CB -0.427 32.213 32.500 0.233 0.000 0.714 265 K HN 0.105 nan 8.250 nan 0.000 0.438 266 L N 0.095 121.372 121.223 0.091 0.000 2.552 266 L HA 0.139 4.479 4.340 0.000 0.000 0.227 266 L C 2.577 179.470 176.870 0.038 0.000 1.146 266 L CA 0.429 55.309 54.840 0.068 0.000 0.858 266 L CB -0.192 41.917 42.059 0.084 0.000 0.969 266 L HN 0.192 nan 8.230 nan 0.000 0.451 267 R N 0.020 120.541 120.500 0.035 0.000 2.105 267 R HA 0.072 4.412 4.340 0.000 0.000 0.214 267 R C 1.397 177.707 176.300 0.017 0.000 1.091 267 R CA 0.992 57.105 56.100 0.022 0.000 1.007 267 R CB 0.315 30.628 30.300 0.021 0.000 0.912 267 R HN 0.288 nan 8.270 nan 0.000 0.450 268 G N -1.079 107.735 108.800 0.023 0.000 2.192 268 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 268 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 268 G C 0.754 175.666 174.900 0.019 0.000 0.999 268 G CA 0.388 45.499 45.100 0.018 0.000 0.659 268 G HN 0.353 nan 8.290 nan 0.000 0.503 269 T N -0.125 114.441 114.554 0.021 0.000 2.737 269 T HA 0.248 4.598 4.350 0.000 0.000 0.265 269 T C 0.864 175.577 174.700 0.021 0.000 1.038 269 T CA 1.483 63.595 62.100 0.019 0.000 1.144 269 T CB 0.212 69.090 68.868 0.018 0.000 0.866 269 T HN 0.477 nan 8.240 nan 0.000 0.434 270 L N 1.314 122.553 121.223 0.026 0.000 2.543 270 L HA 0.376 4.716 4.340 0.000 0.000 0.265 270 L C -0.952 175.935 176.870 0.027 0.000 0.945 270 L CA -0.750 54.106 54.840 0.025 0.000 0.869 270 L CB 1.970 44.041 42.059 0.020 0.000 1.294 270 L HN 0.121 nan 8.230 nan 0.000 0.405 271 S N 4.534 120.248 115.700 0.023 0.000 2.409 271 S HA 0.592 5.062 4.470 0.000 0.000 0.308 271 S C -0.309 174.282 174.600 -0.014 0.000 1.080 271 S CA -0.508 57.703 58.200 0.017 0.000 1.081 271 S CB 0.532 63.742 63.200 0.018 0.000 1.009 271 S HN 0.487 nan 8.310 nan 0.000 0.502 272 V N -0.233 119.644 119.914 -0.061 0.000 3.164 272 V HA 1.067 5.187 4.120 0.000 0.000 0.313 272 V C -0.199 175.637 176.094 -0.429 0.000 1.188 272 V CA -0.992 61.202 62.300 -0.178 0.000 1.058 272 V CB 1.098 32.813 31.823 -0.179 0.000 1.110 272 V HN 1.339 nan 8.190 nan 0.000 0.453 273 A N 0.147 122.606 122.820 -0.602 0.000 2.512 273 A HA 0.902 5.222 4.320 0.000 0.000 0.294 273 A C -0.544 176.684 177.584 -0.592 0.000 1.054 273 A CA -0.005 51.477 52.037 -0.925 0.000 0.756 273 A CB 0.970 19.802 19.000 -0.280 0.000 1.293 273 A HN 2.332 nan 8.150 nan 0.000 0.395 274 A N 1.648 124.090 122.820 -0.630 0.000 2.292 274 A HA 0.783 5.103 4.320 0.000 0.000 0.319 274 A C -0.525 177.163 177.584 0.173 0.000 1.206 274 A CA -0.461 51.550 52.037 -0.042 0.000 0.835 274 A CB 0.863 19.942 19.000 0.132 0.000 1.164 274 A HN 1.505 nan 8.150 nan 0.000 0.505 275 V N 2.893 122.897 119.914 0.149 0.000 2.789 275 V HA 0.323 4.443 4.120 0.000 0.000 0.311 275 V C 0.019 176.228 176.094 0.191 0.000 1.073 275 V CA -0.939 61.466 62.300 0.175 0.000 0.921 275 V CB 2.123 34.048 31.823 0.170 0.000 1.009 275 V HN 0.983 nan 8.190 nan 0.000 0.426 276 K N 1.958 122.461 120.400 0.172 0.000 2.219 276 K HA 0.609 4.929 4.320 0.000 0.000 0.258 276 K C 0.241 176.962 176.600 0.202 0.000 1.008 276 K CA -0.154 56.222 56.287 0.148 0.000 0.928 276 K CB 0.823 33.387 32.500 0.106 0.000 0.983 276 K HN 0.853 nan 8.250 nan 0.000 0.484 277 A N 3.730 126.602 122.820 0.086 0.000 2.477 277 A HA 0.191 4.511 4.320 0.000 0.000 0.246 277 A C -1.968 175.589 177.584 -0.044 0.000 1.078 277 A CA -1.113 50.921 52.037 -0.006 0.000 0.770 277 A CB -0.419 18.547 19.000 -0.057 0.000 1.011 277 A HN 0.447 nan 8.150 nan 0.000 0.494 278 P HA 0.311 nan 4.420 nan 0.000 0.270 278 P C 0.763 177.917 177.300 -0.243 0.000 1.223 278 P CA 1.325 64.395 63.100 -0.050 0.000 0.785 278 P CB 0.381 31.978 31.700 -0.172 0.000 0.923 279 G N 0.744 109.333 108.800 -0.352 0.000 2.801 279 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 279 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 279 G C -1.192 173.218 174.900 -0.816 0.000 1.385 279 G CA -0.395 44.448 45.100 -0.429 0.000 0.894 279 G HN 0.452 nan 8.290 nan 0.000 0.562 280 F N -0.104 119.885 119.950 0.066 0.000 2.591 280 F HA 0.665 5.192 4.527 0.000 0.000 0.309 280 F C 0.951 176.780 175.800 0.049 0.000 1.098 280 F CA 0.563 58.597 58.000 0.056 0.000 0.937 280 F CB 1.451 40.486 39.000 0.058 0.000 1.250 280 F HN 2.013 nan 8.300 nan 0.000 0.447 281 G N 2.108 111.025 108.800 0.195 0.000 2.562 281 G HA2 -0.270 3.690 3.960 0.000 0.000 0.250 281 G HA3 -0.270 3.690 3.960 0.000 0.000 0.250 281 G C 0.532 175.480 174.900 0.081 0.000 1.269 281 G CA 0.241 45.416 45.100 0.125 0.000 0.919 281 G HN 0.626 nan 8.290 nan 0.000 0.574 282 D N 0.109 120.550 120.400 0.069 0.000 2.172 282 D HA -0.159 4.481 4.640 0.000 0.000 0.196 282 D C 2.343 178.668 176.300 0.042 0.000 0.999 282 D CA 1.713 55.741 54.000 0.047 0.000 0.856 282 D CB -0.140 40.687 40.800 0.045 0.000 0.934 282 D HN 0.373 nan 8.370 nan 0.000 0.453 283 R N 1.390 121.930 120.500 0.066 0.000 2.139 283 R HA -0.138 4.202 4.340 0.000 0.000 0.243 283 R C 2.119 178.435 176.300 0.026 0.000 1.145 283 R CA 1.383 57.520 56.100 0.061 0.000 0.976 283 R CB -0.378 29.988 30.300 0.112 0.000 0.866 283 R HN 0.141 nan 8.270 nan 0.000 0.449 284 R N 0.109 120.618 120.500 0.014 0.000 2.057 284 R HA -0.062 4.278 4.340 0.000 0.000 0.229 284 R C 2.142 178.414 176.300 -0.047 0.000 1.136 284 R CA 1.864 57.941 56.100 -0.038 0.000 0.952 284 R CB -0.292 29.980 30.300 -0.047 0.000 0.848 284 R HN 0.165 nan 8.270 nan 0.000 0.430 285 K N 0.080 120.464 120.400 -0.026 0.000 2.103 285 K HA -0.219 4.101 4.320 0.000 0.000 0.207 285 K C 1.854 178.425 176.600 -0.048 0.000 1.048 285 K CA 1.869 58.135 56.287 -0.035 0.000 0.930 285 K CB -0.005 32.486 32.500 -0.016 0.000 0.716 285 K HN 0.066 nan 8.250 nan 0.000 0.444 286 E N 0.541 120.721 120.200 -0.033 0.000 2.110 286 E HA -0.135 4.215 4.350 0.000 0.000 0.193 286 E C 1.771 178.333 176.600 -0.064 0.000 0.988 286 E CA 1.538 57.916 56.400 -0.037 0.000 0.804 286 E CB 0.010 29.702 29.700 -0.013 0.000 0.745 286 E HN 0.353 nan 8.360 nan 0.000 0.458 287 M N -0.720 118.845 119.600 -0.059 0.000 2.349 287 M HA -0.005 4.475 4.480 0.000 0.000 0.266 287 M C 1.924 178.110 176.300 -0.190 0.000 1.076 287 M CA 0.638 55.893 55.300 -0.076 0.000 1.126 287 M CB 0.015 32.614 32.600 -0.002 0.000 1.392 287 M HN 0.115 nan 8.290 nan 0.000 0.440 288 L N 0.044 121.168 121.223 -0.164 0.000 2.201 288 L HA -0.188 4.152 4.340 0.000 0.000 0.212 288 L C 2.261 179.023 176.870 -0.180 0.000 1.105 288 L CA 1.176 55.907 54.840 -0.183 0.000 0.775 288 L CB -0.357 41.629 42.059 -0.123 0.000 0.913 288 L HN 0.278 nan 8.230 nan 0.000 0.440 289 K N -0.456 119.849 120.400 -0.158 0.000 2.076 289 K HA -0.107 4.213 4.320 0.000 0.000 0.204 289 K C 1.614 178.089 176.600 -0.209 0.000 1.051 289 K CA 0.981 57.181 56.287 -0.145 0.000 0.949 289 K CB -0.099 32.340 32.500 -0.103 0.000 0.726 289 K HN 0.249 nan 8.250 nan 0.000 0.443 290 D N 1.252 121.476 120.400 -0.292 0.000 2.158 290 D HA -0.166 4.474 4.640 0.000 0.000 0.197 290 D C 1.902 177.852 176.300 -0.583 0.000 0.995 290 D CA 1.175 54.903 54.000 -0.454 0.000 0.846 290 D CB -0.016 40.392 40.800 -0.654 0.000 0.941 290 D HN 0.219 nan 8.370 nan 0.000 0.456 291 I N 1.191 121.430 120.570 -0.551 0.000 2.193 291 I HA -0.195 3.975 4.170 0.000 0.000 0.240 291 I C 2.701 178.692 176.117 -0.209 0.000 1.084 291 I CA 0.745 61.811 61.300 -0.390 0.000 1.365 291 I CB -0.329 37.496 38.000 -0.291 0.000 1.064 291 I HN -0.109 nan 8.210 nan 0.000 0.410 292 A N 1.088 123.807 122.820 -0.169 0.000 1.917 292 A HA -0.260 4.060 4.320 0.000 0.000 0.219 292 A C 2.543 180.070 177.584 -0.095 0.000 1.182 292 A CA 2.243 54.218 52.037 -0.103 0.000 0.633 292 A CB -0.932 18.014 19.000 -0.089 0.000 0.819 292 A HN 0.466 nan 8.150 nan 0.000 0.448 293 A N -0.637 122.109 122.820 -0.123 0.000 1.865 293 A HA -0.052 4.268 4.320 0.000 0.000 0.217 293 A C 2.148 179.685 177.584 -0.079 0.000 1.191 293 A CA 2.055 54.033 52.037 -0.098 0.000 0.623 293 A CB -1.000 17.933 19.000 -0.112 0.000 0.826 293 A HN 0.599 nan 8.150 nan 0.000 0.444 294 V N -0.330 119.524 119.914 -0.100 0.000 3.041 294 V HA -0.104 4.016 4.120 0.000 0.000 0.260 294 V C 2.335 178.409 176.094 -0.032 0.000 1.105 294 V CA 2.017 64.285 62.300 -0.054 0.000 1.125 294 V CB -0.981 30.816 31.823 -0.044 0.000 0.730 294 V HN 0.609 nan 8.190 nan 0.000 0.479 295 T N -0.402 114.126 114.554 -0.043 0.000 2.983 295 T HA 0.301 4.651 4.350 0.000 0.000 0.250 295 T C 1.516 176.209 174.700 -0.012 0.000 1.037 295 T CA 1.094 63.182 62.100 -0.020 0.000 1.142 295 T CB 0.187 69.046 68.868 -0.016 0.000 0.876 295 T HN 0.750 nan 8.240 nan 0.000 0.455 296 G N 1.052 109.841 108.800 -0.019 0.000 2.167 296 G HA2 0.108 4.068 3.960 0.000 0.000 0.194 296 G HA3 0.108 4.068 3.960 0.000 0.000 0.194 296 G C 0.177 175.079 174.900 0.004 0.000 1.027 296 G CA -0.309 44.786 45.100 -0.008 0.000 0.717 296 G HN 0.858 nan 8.290 nan 0.000 0.501 297 G N -1.534 107.262 108.800 -0.006 0.000 3.108 297 G HA2 0.903 4.863 3.960 0.000 0.000 0.268 297 G HA3 0.903 4.863 3.960 0.000 0.000 0.268 297 G C -0.617 174.269 174.900 -0.022 0.000 1.361 297 G CA 0.182 45.284 45.100 0.003 0.000 1.047 297 G HN 0.816 nan 8.290 nan 0.000 0.540 298 T N -0.349 114.193 114.554 -0.020 0.000 2.912 298 T HA 0.384 4.734 4.350 0.000 0.000 0.299 298 T C -0.440 174.249 174.700 -0.019 0.000 1.052 298 T CA -0.394 61.684 62.100 -0.037 0.000 0.996 298 T CB 1.913 70.743 68.868 -0.063 0.000 1.070 298 T HN 0.393 nan 8.240 nan 0.000 0.465 299 V N 3.675 123.572 119.914 -0.028 0.000 2.400 299 V HA 0.088 4.208 4.120 0.000 0.000 0.263 299 V C 0.812 176.925 176.094 0.032 0.000 1.026 299 V CA 0.012 62.306 62.300 -0.010 0.000 1.077 299 V CB -0.881 30.925 31.823 -0.028 0.000 1.054 299 V HN 0.771 nan 8.190 nan 0.000 0.477 300 I N 5.406 126.023 120.570 0.079 0.000 2.668 300 I HA 0.005 4.175 4.170 0.000 0.000 0.309 300 I C 0.979 177.181 176.117 0.142 0.000 1.195 300 I CA 0.396 61.809 61.300 0.187 0.000 1.919 300 I CB -0.382 37.743 38.000 0.210 0.000 1.551 300 I HN 0.713 nan 8.210 nan 0.000 0.908 301 S N 3.039 118.810 115.700 0.118 0.000 2.499 301 S HA 0.269 4.739 4.470 0.000 0.000 0.279 301 S C 0.987 175.647 174.600 0.100 0.000 1.219 301 S CA -0.872 57.375 58.200 0.079 0.000 1.062 301 S CB 1.834 65.060 63.200 0.044 0.000 0.978 301 S HN 0.376 nan 8.310 nan 0.000 0.489 302 E N 2.639 122.876 120.200 0.062 0.000 2.268 302 E HA -0.125 4.225 4.350 0.000 0.000 0.195 302 E C 1.463 178.094 176.600 0.052 0.000 0.995 302 E CA 0.904 57.334 56.400 0.050 0.000 0.836 302 E CB -0.201 29.510 29.700 0.019 0.000 0.763 302 E HN 0.850 nan 8.360 nan 0.000 0.491 303 E N 1.013 121.240 120.200 0.044 0.000 2.021 303 E HA -0.142 4.208 4.350 0.000 0.000 0.200 303 E C 1.538 178.162 176.600 0.040 0.000 1.015 303 E CA 0.849 57.270 56.400 0.034 0.000 0.824 303 E CB -0.240 29.476 29.700 0.026 0.000 0.762 303 E HN 0.219 nan 8.360 nan 0.000 0.454 304 L N 1.330 122.581 121.223 0.046 0.000 2.855 304 L HA 0.104 4.444 4.340 0.000 0.000 0.257 304 L C 0.595 177.510 176.870 0.075 0.000 1.206 304 L CA -0.154 54.711 54.840 0.042 0.000 1.042 304 L CB -1.480 40.592 42.059 0.021 0.000 1.321 304 L HN 0.202 nan 8.230 nan 0.000 0.417 305 G N 1.362 110.212 108.800 0.083 0.000 2.329 305 G HA2 -0.299 3.661 3.960 0.000 0.000 0.204 305 G HA3 -0.299 3.661 3.960 0.000 0.000 0.204 305 G C -0.777 174.250 174.900 0.212 0.000 0.435 305 G CA -0.133 45.029 45.100 0.103 0.000 0.977 305 G HN 0.327 nan 8.290 nan 0.000 0.366 306 F N 2.347 122.293 119.950 -0.007 0.000 2.767 306 F HA 0.447 4.974 4.527 0.000 0.000 0.341 306 F C -0.213 175.582 175.800 -0.008 0.000 1.192 306 F CA -1.336 56.659 58.000 -0.009 0.000 1.127 306 F CB 0.880 39.873 39.000 -0.011 0.000 1.388 306 F HN 0.416 nan 8.300 nan 0.000 0.574 307 K N 5.679 125.693 120.400 -0.644 0.000 2.237 307 K HA 0.369 4.689 4.320 0.000 0.000 0.270 307 K C 0.976 177.068 176.600 -0.847 0.000 1.015 307 K CA -0.497 55.454 56.287 -0.560 0.000 0.949 307 K CB 1.174 33.478 32.500 -0.326 0.000 0.976 307 K HN 0.736 nan 8.250 nan 0.000 0.472 308 L N 2.169 123.128 121.223 -0.440 0.000 2.056 308 L HA -0.208 4.132 4.340 0.000 0.000 0.207 308 L C 2.471 179.195 176.870 -0.244 0.000 1.078 308 L CA 1.142 55.797 54.840 -0.309 0.000 0.749 308 L CB -0.388 41.583 42.059 -0.148 0.000 0.901 308 L HN 0.765 nan 8.230 nan 0.000 0.433 309 E N 0.031 120.111 120.200 -0.200 0.000 2.171 309 E HA -0.249 4.101 4.350 0.000 0.000 0.197 309 E C 0.726 177.254 176.600 -0.119 0.000 0.997 309 E CA 1.330 57.653 56.400 -0.128 0.000 0.810 309 E CB -0.765 28.874 29.700 -0.102 0.000 0.738 309 E HN 0.541 nan 8.360 nan 0.000 0.467 310 N N 1.422 120.000 118.700 -0.203 0.000 2.362 310 N HA 0.188 4.928 4.740 0.000 0.000 0.211 310 N C -0.355 175.227 175.510 0.120 0.000 1.170 310 N CA 0.529 53.532 53.050 -0.079 0.000 0.828 310 N CB 0.547 38.988 38.487 -0.077 0.000 1.034 310 N HN 0.212 nan 8.380 nan 0.000 0.475 311 A N 0.387 123.249 122.820 0.070 0.000 2.274 311 A HA 0.458 4.778 4.320 0.000 0.000 0.309 311 A C 0.494 178.148 177.584 0.116 0.000 1.226 311 A CA -0.355 51.834 52.037 0.253 0.000 0.853 311 A CB 0.548 19.654 19.000 0.177 0.000 1.146 311 A HN 0.056 nan 8.150 nan 0.000 0.518 312 T N 2.377 116.998 114.554 0.111 0.000 2.910 312 T HA 0.201 4.551 4.350 0.000 0.000 0.293 312 T C 0.967 175.649 174.700 -0.030 0.000 1.015 312 T CA -0.172 61.942 62.100 0.024 0.000 1.094 312 T CB 0.679 69.556 68.868 0.015 0.000 0.968 312 T HN 0.567 nan 8.240 nan 0.000 0.521 313 L N 3.273 124.443 121.223 -0.088 0.000 2.855 313 L HA 0.130 4.470 4.340 0.000 0.000 0.257 313 L C 1.370 178.157 176.870 -0.139 0.000 1.206 313 L CA 0.748 55.469 54.840 -0.199 0.000 1.042 313 L CB -1.277 40.624 42.059 -0.262 0.000 1.321 313 L HN 0.770 nan 8.230 nan 0.000 0.417 314 S N -3.390 112.282 115.700 -0.047 0.000 2.684 314 S HA 0.131 4.601 4.470 0.000 0.000 0.268 314 S C 1.353 175.962 174.600 0.014 0.000 1.075 314 S CA -0.222 57.981 58.200 0.005 0.000 1.184 314 S CB -0.275 62.926 63.200 0.001 0.000 1.129 314 S HN 0.358 nan 8.310 nan 0.000 0.630 315 M N 2.440 122.042 119.600 0.004 0.000 2.492 315 M HA 0.299 4.779 4.480 0.000 0.000 0.262 315 M C 0.585 176.900 176.300 0.026 0.000 1.090 315 M CA 0.548 55.848 55.300 -0.000 0.000 1.110 315 M CB -0.308 32.296 32.600 0.005 0.000 1.407 315 M HN 0.434 nan 8.290 nan 0.000 0.470 316 L N -0.471 120.783 121.223 0.051 0.000 2.264 316 L HA 0.743 5.083 4.340 0.000 0.000 0.289 316 L C 0.293 177.252 176.870 0.148 0.000 1.044 316 L CA -0.867 54.027 54.840 0.090 0.000 0.807 316 L CB 0.455 42.572 42.059 0.098 0.000 1.192 316 L HN 0.010 nan 8.230 nan 0.000 0.425 317 G N 4.032 112.890 108.800 0.096 0.000 2.583 317 G HA2 0.522 4.482 3.960 0.000 0.000 0.275 317 G HA3 0.522 4.482 3.960 0.000 0.000 0.275 317 G C -0.398 174.558 174.900 0.093 0.000 1.342 317 G CA -0.674 44.474 45.100 0.080 0.000 1.030 317 G HN 1.049 nan 8.290 nan 0.000 0.520 318 R N -2.743 117.764 120.500 0.011 0.000 2.712 318 R HA 0.715 5.055 4.340 0.000 0.000 0.272 318 R C -1.269 174.987 176.300 -0.073 0.000 1.032 318 R CA -0.669 55.384 56.100 -0.078 0.000 0.874 318 R CB 1.042 31.176 30.300 -0.276 0.000 1.256 318 R HN 1.142 nan 8.270 nan 0.000 0.468 319 A N 0.452 123.218 122.820 -0.090 0.000 2.569 319 A HA 0.410 4.730 4.320 0.000 0.000 0.290 319 A C 0.024 177.565 177.584 -0.071 0.000 1.136 319 A CA -0.792 51.212 52.037 -0.055 0.000 0.710 319 A CB 1.787 20.780 19.000 -0.013 0.000 1.303 319 A HN 0.890 nan 8.150 nan 0.000 0.413 320 E N -0.288 119.885 120.200 -0.046 0.000 2.150 320 E HA -0.057 4.293 4.350 0.000 0.000 0.193 320 E C 0.622 177.201 176.600 -0.036 0.000 0.985 320 E CA 0.941 57.314 56.400 -0.045 0.000 0.814 320 E CB 0.214 29.898 29.700 -0.027 0.000 0.752 320 E HN 0.423 nan 8.360 nan 0.000 0.466 321 R N -0.015 120.472 120.500 -0.021 0.000 2.561 321 R HA 0.336 4.676 4.340 0.000 0.000 0.266 321 R C -2.068 174.234 176.300 0.004 0.000 1.091 321 R CA -0.320 55.773 56.100 -0.011 0.000 0.927 321 R CB 1.981 32.277 30.300 -0.006 0.000 1.240 321 R HN -0.138 nan 8.270 nan 0.000 0.449 322 V N 4.330 124.249 119.914 0.008 0.000 2.483 322 V HA 0.503 4.623 4.120 0.000 0.000 0.297 322 V C -0.576 175.533 176.094 0.024 0.000 1.027 322 V CA -0.711 61.603 62.300 0.025 0.000 0.855 322 V CB 1.756 33.598 31.823 0.032 0.000 0.995 322 V HN 0.672 nan 8.190 nan 0.000 0.424 323 R N 5.665 126.178 120.500 0.022 0.000 2.343 323 R HA 0.711 5.051 4.340 0.000 0.000 0.320 323 R C -1.403 174.907 176.300 0.015 0.000 0.956 323 R CA -0.461 55.652 56.100 0.021 0.000 0.836 323 R CB 1.055 31.361 30.300 0.010 0.000 1.151 323 R HN 0.705 nan 8.270 nan 0.000 0.450 324 I N 3.587 124.192 120.570 0.059 0.000 2.389 324 I HA 0.315 4.485 4.170 0.000 0.000 0.288 324 I C -0.117 176.086 176.117 0.143 0.000 0.999 324 I CA -0.696 60.650 61.300 0.077 0.000 1.129 324 I CB 2.229 40.328 38.000 0.165 0.000 1.288 324 I HN 0.566 nan 8.210 nan 0.000 0.444 325 T N 3.935 118.463 114.554 -0.043 0.000 2.950 325 T HA 0.204 4.554 4.350 0.000 0.000 0.288 325 T C 0.924 175.267 174.700 -0.595 0.000 1.035 325 T CA -0.668 61.355 62.100 -0.128 0.000 1.028 325 T CB 2.151 70.955 68.868 -0.106 0.000 1.109 325 T HN 0.599 nan 8.240 nan 0.000 0.514 326 K N 0.385 120.298 120.400 -0.811 0.000 2.442 326 K HA -0.076 4.244 4.320 0.000 0.000 0.198 326 K C 0.314 176.637 176.600 -0.461 0.000 1.044 326 K CA 1.347 57.031 56.287 -1.004 0.000 0.948 326 K CB 0.192 32.383 32.500 -0.515 0.000 0.762 326 K HN 0.428 nan 8.250 nan 0.000 0.472 327 D N -0.651 119.561 120.400 -0.314 0.000 2.498 327 D HA 0.039 4.679 4.640 0.000 0.000 0.223 327 D C -0.367 175.808 176.300 -0.209 0.000 1.125 327 D CA 0.136 54.015 54.000 -0.201 0.000 0.835 327 D CB 0.948 41.672 40.800 -0.127 0.000 1.086 327 D HN 0.218 nan 8.370 nan 0.000 0.510 328 E N 0.377 120.427 120.200 -0.250 0.000 2.352 328 E HA 0.307 4.657 4.350 0.000 0.000 0.280 328 E C -1.479 174.927 176.600 -0.323 0.000 0.930 328 E CA -0.327 55.904 56.400 -0.280 0.000 0.765 328 E CB 2.029 31.617 29.700 -0.188 0.000 1.219 328 E HN -0.275 nan 8.360 nan 0.000 0.434 329 T N 2.347 116.590 114.554 -0.518 0.000 2.823 329 T HA 0.521 4.871 4.350 0.000 0.000 0.279 329 T C -0.951 173.604 174.700 -0.241 0.000 0.998 329 T CA -0.454 61.381 62.100 -0.443 0.000 0.994 329 T CB 1.579 69.986 68.868 -0.769 0.000 0.960 329 T HN 0.375 nan 8.240 nan 0.000 0.448 330 T N 3.294 117.805 114.554 -0.072 0.000 2.848 330 T HA 0.581 4.931 4.350 0.000 0.000 0.285 330 T C -0.359 174.377 174.700 0.060 0.000 0.995 330 T CA -0.566 61.535 62.100 0.003 0.000 0.970 330 T CB 0.856 69.710 68.868 -0.023 0.000 0.976 330 T HN 0.441 nan 8.240 nan 0.000 0.441 331 I N 3.000 123.633 120.570 0.105 0.000 2.390 331 I HA 0.402 4.572 4.170 0.000 0.000 0.283 331 I C -0.570 175.588 176.117 0.069 0.000 1.016 331 I CA -0.940 60.420 61.300 0.101 0.000 1.151 331 I CB 1.394 39.485 38.000 0.152 0.000 1.293 331 I HN 0.271 nan 8.210 nan 0.000 0.458 332 V N 5.010 124.946 119.914 0.037 0.000 2.435 332 V HA 0.645 4.765 4.120 0.000 0.000 0.290 332 V C 0.816 176.917 176.094 0.012 0.000 1.030 332 V CA -0.179 62.133 62.300 0.019 0.000 0.881 332 V CB 1.334 33.159 31.823 0.003 0.000 0.983 332 V HN 1.028 nan 8.190 nan 0.000 0.445 333 G N 3.624 112.432 108.800 0.013 0.000 2.325 333 G HA2 -0.098 3.862 3.960 0.000 0.000 0.248 333 G HA3 -0.098 3.862 3.960 0.000 0.000 0.248 333 G C 0.395 175.297 174.900 0.003 0.000 1.108 333 G CA -0.339 44.763 45.100 0.005 0.000 0.881 333 G HN 1.380 nan 8.290 nan 0.000 0.494 334 G N -0.346 108.465 108.800 0.017 0.000 2.340 334 G HA2 0.425 4.385 3.960 0.000 0.000 0.245 334 G HA3 0.425 4.385 3.960 0.000 0.000 0.245 334 G C 0.612 175.513 174.900 0.001 0.000 1.294 334 G CA -0.110 44.998 45.100 0.013 0.000 0.896 334 G HN 0.490 nan 8.290 nan 0.000 0.522 335 K N 2.324 122.719 120.400 -0.010 0.000 2.593 335 K HA 0.186 4.506 4.320 0.000 0.000 0.208 335 K C 1.284 177.878 176.600 -0.009 0.000 1.051 335 K CA -0.258 56.022 56.287 -0.012 0.000 1.111 335 K CB 0.981 33.466 32.500 -0.024 0.000 0.849 335 K HN 0.535 nan 8.250 nan 0.000 0.479 336 G N 1.147 109.941 108.800 -0.011 0.000 2.572 336 G HA2 0.081 4.041 3.960 0.000 0.000 0.261 336 G HA3 0.081 4.041 3.960 0.000 0.000 0.261 336 G C -0.537 174.355 174.900 -0.012 0.000 1.197 336 G CA -0.584 44.507 45.100 -0.015 0.000 0.870 336 G HN 0.143 nan 8.290 nan 0.000 0.548 337 K N 0.735 121.126 120.400 -0.015 0.000 2.436 337 K HA 0.007 4.327 4.320 0.000 0.000 0.282 337 K C 1.344 177.937 176.600 -0.012 0.000 1.044 337 K CA -0.111 56.169 56.287 -0.012 0.000 1.028 337 K CB 1.306 33.798 32.500 -0.015 0.000 0.919 337 K HN 0.630 nan 8.250 nan 0.000 0.474 338 K N 3.511 123.907 120.400 -0.007 0.000 2.293 338 K HA -0.262 4.058 4.320 0.000 0.000 0.204 338 K C 0.665 177.260 176.600 -0.008 0.000 1.045 338 K CA 1.714 57.998 56.287 -0.004 0.000 0.933 338 K CB 0.212 32.711 32.500 -0.001 0.000 0.736 338 K HN 0.560 nan 8.250 nan 0.000 0.463 339 E N 0.505 120.699 120.200 -0.011 0.000 2.016 339 E HA -0.153 4.197 4.350 0.000 0.000 0.190 339 E C 1.758 178.347 176.600 -0.018 0.000 0.985 339 E CA 1.223 57.615 56.400 -0.013 0.000 0.802 339 E CB -0.095 29.597 29.700 -0.014 0.000 0.762 339 E HN 0.357 nan 8.360 nan 0.000 0.448 340 D N 1.077 121.463 120.400 -0.023 0.000 2.158 340 D HA -0.184 4.456 4.640 0.000 0.000 0.197 340 D C 2.082 178.361 176.300 -0.036 0.000 0.995 340 D CA 1.030 55.011 54.000 -0.032 0.000 0.846 340 D CB -0.207 40.570 40.800 -0.038 0.000 0.941 340 D HN 0.203 nan 8.370 nan 0.000 0.456 341 I N 1.251 121.803 120.570 -0.030 0.000 2.090 341 I HA -0.248 3.922 4.170 0.000 0.000 0.236 341 I C 2.280 178.387 176.117 -0.017 0.000 1.064 341 I CA 1.247 62.531 61.300 -0.027 0.000 1.324 341 I CB -0.325 37.667 38.000 -0.012 0.000 1.044 341 I HN -0.076 nan 8.210 nan 0.000 0.399 342 E N 0.857 121.051 120.200 -0.010 0.000 2.331 342 E HA -0.206 4.144 4.350 0.000 0.000 0.199 342 E C 2.168 178.762 176.600 -0.011 0.000 1.008 342 E CA 0.979 57.375 56.400 -0.007 0.000 0.843 342 E CB -0.160 29.537 29.700 -0.005 0.000 0.761 342 E HN 0.533 nan 8.360 nan 0.000 0.507 343 A N 1.558 124.367 122.820 -0.017 0.000 1.873 343 A HA -0.171 4.149 4.320 0.000 0.000 0.215 343 A C 2.027 179.598 177.584 -0.022 0.000 1.186 343 A CA 1.034 53.059 52.037 -0.020 0.000 0.616 343 A CB -0.113 18.872 19.000 -0.026 0.000 0.823 343 A HN 0.021 nan 8.150 nan 0.000 0.442 344 R N 0.076 120.560 120.500 -0.028 0.000 2.066 344 R HA 0.025 4.365 4.340 0.000 0.000 0.232 344 R C 2.017 178.309 176.300 -0.013 0.000 1.131 344 R CA 1.345 57.427 56.100 -0.029 0.000 0.955 344 R CB -1.324 28.946 30.300 -0.049 0.000 0.851 344 R HN 0.635 nan 8.270 nan 0.000 0.432 345 I N 1.815 122.381 120.570 -0.006 0.000 2.145 345 I HA -0.362 3.808 4.170 0.000 0.000 0.244 345 I C 1.839 177.957 176.117 0.002 0.000 1.075 345 I CA 1.545 62.848 61.300 0.005 0.000 1.332 345 I CB -0.440 37.565 38.000 0.009 0.000 1.033 345 I HN 0.198 nan 8.210 nan 0.000 0.410 346 N N 0.921 119.619 118.700 -0.003 0.000 2.173 346 N HA -0.067 4.673 4.740 0.000 0.000 0.184 346 N C 1.957 177.465 175.510 -0.005 0.000 1.025 346 N CA 1.553 54.600 53.050 -0.004 0.000 0.852 346 N CB -0.633 37.851 38.487 -0.005 0.000 0.998 346 N HN 0.404 nan 8.380 nan 0.000 0.427 347 G N 1.293 110.088 108.800 -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 1.546 176.443 174.900 -0.006 0.000 1.115 347 G CA 0.113 45.208 45.100 -0.009 0.000 0.757 347 G HN 0.275 nan 8.290 nan 0.000 0.560 348 I N -0.543 120.025 120.570 -0.004 0.000 2.480 348 I HA 0.021 4.191 4.170 0.000 0.000 0.251 348 I C 2.604 178.721 176.117 -0.000 0.000 1.124 348 I CA 0.749 62.048 61.300 -0.001 0.000 1.444 348 I CB 0.058 38.061 38.000 0.004 0.000 1.098 348 I HN 0.087 nan 8.210 nan 0.000 0.428 349 K N 0.614 121.015 120.400 0.000 0.000 2.097 349 K HA -0.153 4.167 4.320 0.000 0.000 0.205 349 K C 2.022 178.622 176.600 -0.000 0.000 1.050 349 K CA 1.150 57.438 56.287 0.000 0.000 0.938 349 K CB -0.033 32.467 32.500 0.001 0.000 0.718 349 K HN 0.278 nan 8.250 nan 0.000 0.442 350 K N 1.156 121.555 120.400 -0.001 0.000 2.026 350 K HA -0.190 4.130 4.320 0.000 0.000 0.208 350 K C 2.118 178.717 176.600 -0.000 0.000 1.048 350 K CA 1.387 57.673 56.287 -0.001 0.000 0.929 350 K CB -0.038 32.461 32.500 -0.002 0.000 0.713 350 K HN 0.216 nan 8.250 nan 0.000 0.439 351 E N 0.915 121.114 120.200 -0.001 0.000 2.418 351 E HA -0.154 4.196 4.350 0.000 0.000 0.197 351 E C 1.748 178.348 176.600 0.001 0.000 1.026 351 E CA 0.260 56.661 56.400 0.001 0.000 0.862 351 E CB 0.162 29.862 29.700 0.000 0.000 0.799 351 E HN 0.077 nan 8.360 nan 0.000 0.518 352 L N 1.079 122.302 121.223 -0.000 0.000 2.240 352 L HA -0.032 4.308 4.340 0.000 0.000 0.211 352 L C 1.549 178.419 176.870 0.001 0.000 1.106 352 L CA 1.596 56.435 54.840 -0.002 0.000 0.793 352 L CB 0.018 42.076 42.059 -0.002 0.000 0.927 352 L HN 0.081 nan 8.230 nan 0.000 0.446 353 E N -1.857 118.344 120.200 0.002 0.000 2.230 353 E HA -0.064 4.286 4.350 0.000 0.000 0.192 353 E C 1.549 178.151 176.600 0.004 0.000 0.987 353 E CA 1.144 57.545 56.400 0.003 0.000 0.841 353 E CB 0.073 29.774 29.700 0.002 0.000 0.783 353 E HN 0.389 nan 8.360 nan 0.000 0.481 354 T N 0.529 115.086 114.554 0.005 0.000 3.088 354 T HA 0.012 4.362 4.350 0.000 0.000 0.259 354 T C 0.740 175.445 174.700 0.009 0.000 1.122 354 T CA 0.380 62.484 62.100 0.006 0.000 1.095 354 T CB 0.159 69.030 68.868 0.006 0.000 0.930 354 T HN 0.028 nan 8.240 nan 0.000 0.508 355 T N 3.180 117.739 114.554 0.008 0.000 2.907 355 T HA 0.135 4.485 4.350 0.000 0.000 0.298 355 T C 0.847 175.556 174.700 0.014 0.000 1.017 355 T CA -0.395 61.712 62.100 0.011 0.000 1.118 355 T CB 0.795 69.667 68.868 0.006 0.000 0.948 355 T HN 0.404 nan 8.240 nan 0.000 0.531 356 D N 0.165 120.577 120.400 0.020 0.000 2.461 356 D HA -0.008 4.632 4.640 0.000 0.000 0.266 356 D C 0.696 177.014 176.300 0.031 0.000 1.085 356 D CA -0.093 53.920 54.000 0.022 0.000 0.887 356 D CB -0.115 40.698 40.800 0.021 0.000 1.309 356 D HN 0.507 nan 8.370 nan 0.000 0.498 357 S N 0.976 116.702 115.700 0.043 0.000 2.455 357 S HA 0.152 4.622 4.470 0.000 0.000 0.278 357 S C 0.934 175.576 174.600 0.071 0.000 1.216 357 S CA -0.522 57.717 58.200 0.065 0.000 1.055 357 S CB 1.665 64.919 63.200 0.090 0.000 0.939 357 S HN 0.059 nan 8.310 nan 0.000 0.494 358 E N 1.650 121.892 120.200 0.071 0.000 2.147 358 E HA -0.274 4.076 4.350 0.000 0.000 0.199 358 E C 1.168 177.817 176.600 0.082 0.000 1.005 358 E CA 1.873 58.312 56.400 0.065 0.000 0.810 358 E CB -0.373 29.367 29.700 0.066 0.000 0.736 358 E HN 0.933 nan 8.360 nan 0.000 0.460 359 Y N 1.156 121.465 120.300 0.015 0.000 2.114 359 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 359 Y C 2.332 178.246 175.900 0.024 0.000 1.143 359 Y CA 1.450 59.561 58.100 0.018 0.000 1.135 359 Y CB -0.635 37.836 38.460 0.017 0.000 0.980 359 Y HN -0.003 nan 8.280 nan 0.000 0.499 360 A N 0.605 123.392 122.820 -0.055 0.000 1.940 360 A HA -0.240 4.080 4.320 0.000 0.000 0.219 360 A C 2.315 179.815 177.584 -0.140 0.000 1.176 360 A CA 1.993 53.956 52.037 -0.123 0.000 0.631 360 A CB -0.687 18.320 19.000 0.011 0.000 0.814 360 A HN 0.571 nan 8.150 nan 0.000 0.446 361 R N -0.384 120.068 120.500 -0.080 0.000 2.080 361 R HA -0.151 4.189 4.340 0.000 0.000 0.236 361 R C 2.166 178.414 176.300 -0.086 0.000 1.137 361 R CA 1.734 57.798 56.100 -0.059 0.000 0.943 361 R CB -0.437 29.849 30.300 -0.023 0.000 0.846 361 R HN 0.687 nan 8.270 nan 0.000 0.431 362 E N 0.778 120.911 120.200 -0.111 0.000 2.160 362 E HA -0.229 4.121 4.350 0.000 0.000 0.195 362 E C 1.858 178.372 176.600 -0.144 0.000 0.991 362 E CA 1.447 57.782 56.400 -0.108 0.000 0.810 362 E CB -0.008 29.634 29.700 -0.097 0.000 0.742 362 E HN 0.445 nan 8.360 nan 0.000 0.466 363 K N 0.527 120.781 120.400 -0.242 0.000 2.025 363 K HA -0.111 4.209 4.320 0.000 0.000 0.207 363 K C 2.107 178.651 176.600 -0.092 0.000 1.049 363 K CA 0.955 57.121 56.287 -0.201 0.000 0.933 363 K CB -0.278 32.054 32.500 -0.281 0.000 0.714 363 K HN -0.007 nan 8.250 nan 0.000 0.438 364 L N 1.959 123.135 121.223 -0.077 0.000 2.131 364 L HA -0.159 4.181 4.340 0.000 0.000 0.210 364 L C 2.593 179.452 176.870 -0.018 0.000 1.092 364 L CA 1.458 56.280 54.840 -0.031 0.000 0.759 364 L CB -0.573 41.471 42.059 -0.025 0.000 0.903 364 L HN 0.175 nan 8.230 nan 0.000 0.435 365 Q N 0.199 119.979 119.800 -0.033 0.000 2.077 365 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 365 Q C 2.139 178.133 176.000 -0.011 0.000 0.989 365 Q CA 2.136 57.927 55.803 -0.020 0.000 0.853 365 Q CB -0.425 28.296 28.738 -0.028 0.000 0.907 365 Q HN 0.778 nan 8.270 nan 0.000 0.418 366 E N 0.216 120.403 120.200 -0.022 0.000 2.072 366 E HA -0.149 4.201 4.350 0.000 0.000 0.191 366 E C 2.068 178.667 176.600 -0.002 0.000 0.985 366 E CA 0.708 57.095 56.400 -0.021 0.000 0.801 366 E CB -0.336 29.343 29.700 -0.036 0.000 0.750 366 E HN 0.206 nan 8.360 nan 0.000 0.452 367 R N 0.224 120.741 120.500 0.028 0.000 2.081 367 R HA -0.105 4.235 4.340 0.000 0.000 0.235 367 R C 2.502 178.867 176.300 0.107 0.000 1.131 367 R CA 1.286 57.452 56.100 0.111 0.000 0.960 367 R CB -0.449 29.922 30.300 0.117 0.000 0.856 367 R HN 0.193 nan 8.270 nan 0.000 0.436 368 L N 0.638 121.894 121.223 0.055 0.000 2.046 368 L HA -0.100 4.240 4.340 0.000 0.000 0.208 368 L C 2.119 179.017 176.870 0.047 0.000 1.077 368 L CA 2.039 56.906 54.840 0.044 0.000 0.747 368 L CB -0.579 41.493 42.059 0.022 0.000 0.896 368 L HN 0.124 nan 8.230 nan 0.000 0.432 369 A N -1.319 121.521 122.820 0.033 0.000 2.067 369 A HA -0.104 4.216 4.320 0.000 0.000 0.217 369 A C 2.246 179.852 177.584 0.037 0.000 1.156 369 A CA 1.222 53.277 52.037 0.030 0.000 0.683 369 A CB -0.358 18.649 19.000 0.012 0.000 0.808 369 A HN 0.500 nan 8.150 nan 0.000 0.455 370 K N -0.285 120.141 120.400 0.043 0.000 2.021 370 K HA 0.075 4.395 4.320 0.000 0.000 0.205 370 K C 1.788 178.472 176.600 0.140 0.000 1.047 370 K CA 1.180 57.495 56.287 0.047 0.000 0.943 370 K CB -0.338 32.130 32.500 -0.053 0.000 0.725 370 K HN 0.411 nan 8.250 nan 0.000 0.439 371 L N 1.240 122.574 121.223 0.185 0.000 1.994 371 L HA -0.094 4.246 4.340 0.000 0.000 0.208 371 L C 1.397 178.323 176.870 0.094 0.000 1.071 371 L CA 0.570 55.498 54.840 0.147 0.000 0.745 371 L CB -0.553 41.568 42.059 0.103 0.000 0.892 371 L HN 0.119 nan 8.230 nan 0.000 0.431 372 A N -0.659 122.206 122.820 0.075 0.000 2.346 372 A HA 0.430 4.750 4.320 0.000 0.000 0.252 372 A C 1.413 179.043 177.584 0.078 0.000 1.089 372 A CA 0.335 52.409 52.037 0.062 0.000 0.797 372 A CB 0.051 19.078 19.000 0.045 0.000 1.047 372 A HN 0.549 nan 8.150 nan 0.000 0.494 373 G N -0.249 108.605 108.800 0.090 0.000 2.562 373 G HA2 0.019 3.979 3.960 0.000 0.000 0.241 373 G HA3 0.019 3.979 3.960 0.000 0.000 0.241 373 G C 1.865 176.868 174.900 0.171 0.000 1.120 373 G CA 1.453 46.638 45.100 0.141 0.000 0.673 373 G HN 2.967 nan 8.290 nan 0.000 0.519 374 G N -1.674 107.194 108.800 0.113 0.000 2.536 374 G HA2 0.031 3.991 3.960 0.000 0.000 0.277 374 G HA3 0.031 3.991 3.960 0.000 0.000 0.277 374 G C 0.185 175.118 174.900 0.056 0.000 1.155 374 G CA 1.244 46.404 45.100 0.099 0.000 0.960 374 G HN 1.780 nan 8.290 nan 0.000 0.544 375 V N 1.509 121.435 119.914 0.020 0.000 2.454 375 V HA 0.663 4.783 4.120 0.000 0.000 0.267 375 V C 0.688 176.677 176.094 -0.174 0.000 0.993 375 V CA 0.031 62.300 62.300 -0.051 0.000 0.836 375 V CB 0.696 32.509 31.823 -0.016 0.000 1.055 375 V HN 1.946 nan 8.190 nan 0.000 0.452 376 A N 4.507 127.131 122.820 -0.326 0.000 2.537 376 A HA 0.496 4.816 4.320 0.000 0.000 0.260 376 A C -0.057 177.304 177.584 -0.372 0.000 1.082 376 A CA 0.383 52.024 52.037 -0.660 0.000 0.765 376 A CB 0.101 18.667 19.000 -0.723 0.000 1.019 376 A HN 0.628 nan 8.150 nan 0.000 0.507 377 V N 4.365 124.086 119.914 -0.322 0.000 2.581 377 V HA 0.384 4.504 4.120 0.000 0.000 0.303 377 V C 0.116 176.123 176.094 -0.145 0.000 1.041 377 V CA -0.354 61.844 62.300 -0.169 0.000 0.907 377 V CB 1.825 33.590 31.823 -0.097 0.000 0.994 377 V HN 0.717 nan 8.190 nan 0.000 0.442 378 I N 5.013 125.527 120.570 -0.095 0.000 2.503 378 I HA 0.363 4.533 4.170 0.000 0.000 0.277 378 I C 0.125 176.230 176.117 -0.020 0.000 1.078 378 I CA -0.628 60.628 61.300 -0.072 0.000 1.184 378 I CB 0.581 38.528 38.000 -0.088 0.000 1.353 378 I HN 0.463 nan 8.210 nan 0.000 0.490 379 R N 4.034 124.527 120.500 -0.012 0.000 2.446 379 R HA 0.159 4.499 4.340 0.000 0.000 0.314 379 R C -0.458 175.868 176.300 0.043 0.000 1.003 379 R CA -0.129 55.980 56.100 0.015 0.000 1.018 379 R CB 0.608 30.915 30.300 0.011 0.000 0.945 379 R HN 0.243 nan 8.270 nan 0.000 0.419 380 V N 3.161 123.123 119.914 0.081 0.000 2.406 380 V HA 0.292 4.412 4.120 0.000 0.000 0.272 380 V C 1.066 177.225 176.094 0.108 0.000 1.043 380 V CA -0.581 61.809 62.300 0.150 0.000 0.915 380 V CB 1.450 33.398 31.823 0.209 0.000 0.988 380 V HN 0.837 nan 8.190 nan 0.000 0.466 381 G N 3.304 112.173 108.800 0.116 0.000 2.356 381 G HA2 0.715 4.675 3.960 0.000 0.000 0.298 381 G HA3 0.715 4.675 3.960 0.000 0.000 0.298 381 G C -0.176 174.768 174.900 0.074 0.000 1.145 381 G CA 0.409 45.555 45.100 0.077 0.000 0.850 381 G HN 1.080 nan 8.290 nan 0.000 0.487 382 A N 0.992 123.837 122.820 0.041 0.000 3.005 382 A HA 0.938 5.258 4.320 0.000 0.000 0.282 382 A C 0.548 178.142 177.584 0.016 0.000 1.218 382 A CA 0.364 52.414 52.037 0.023 0.000 0.703 382 A CB 0.693 19.696 19.000 0.006 0.000 1.387 382 A HN 1.808 nan 8.150 nan 0.000 0.592 383 A N -1.928 120.896 122.820 0.006 0.000 2.167 383 A HA 0.530 4.850 4.320 0.000 0.000 0.184 383 A C 0.560 178.144 177.584 -0.001 0.000 1.675 383 A CA 1.310 53.350 52.037 0.004 0.000 1.215 383 A CB 0.037 19.040 19.000 0.004 0.000 1.427 383 A HN 0.817 nan 8.150 nan 0.000 0.457 384 T N -0.794 113.757 114.554 -0.006 0.000 2.924 384 T HA 0.349 4.699 4.350 0.000 0.000 0.291 384 T C 0.628 175.321 174.700 -0.012 0.000 1.045 384 T CA -0.211 61.884 62.100 -0.009 0.000 1.015 384 T CB 2.254 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 0.592 120.785 120.200 -0.012 0.000 2.204 385 E HA -0.120 4.230 4.350 0.000 0.000 0.194 385 E C 1.340 177.927 176.600 -0.021 0.000 0.989 385 E CA 1.177 57.569 56.400 -0.014 0.000 0.824 385 E CB 0.128 29.820 29.700 -0.013 0.000 0.756 385 E HN 0.643 nan 8.360 nan 0.000 0.477 386 T N 0.445 114.985 114.554 -0.024 0.000 2.706 386 T HA -0.165 4.185 4.350 0.000 0.000 0.255 386 T C 1.682 176.359 174.700 -0.040 0.000 1.048 386 T CA 1.200 63.281 62.100 -0.031 0.000 1.153 386 T CB -0.361 68.490 68.868 -0.028 0.000 0.865 386 T HN 0.285 nan 8.240 nan 0.000 0.414 387 E N 0.580 120.759 120.200 -0.036 0.000 2.219 387 E HA -0.197 4.153 4.350 0.000 0.000 0.198 387 E C 2.087 178.651 176.600 -0.061 0.000 0.998 387 E CA 0.881 57.253 56.400 -0.046 0.000 0.818 387 E CB -0.175 29.507 29.700 -0.031 0.000 0.741 387 E HN 0.286 nan 8.360 nan 0.000 0.477 388 L N 1.245 122.442 121.223 -0.044 0.000 2.007 388 L HA -0.142 4.198 4.340 0.000 0.000 0.205 388 L C 2.161 178.997 176.870 -0.056 0.000 1.073 388 L CA 1.865 56.679 54.840 -0.043 0.000 0.744 388 L CB -0.307 41.742 42.059 -0.017 0.000 0.898 388 L HN -0.057 nan 8.230 nan 0.000 0.435 389 K N -0.552 119.822 120.400 -0.043 0.000 2.144 389 K HA -0.273 4.047 4.320 0.000 0.000 0.209 389 K C 2.097 178.667 176.600 -0.050 0.000 1.047 389 K CA 1.828 58.092 56.287 -0.039 0.000 0.927 389 K CB -0.306 32.167 32.500 -0.045 0.000 0.716 389 K HN 0.478 nan 8.250 nan 0.000 0.454 390 E N 1.488 121.640 120.200 -0.079 0.000 2.016 390 E HA -0.167 4.183 4.350 0.000 0.000 0.190 390 E C 1.797 178.288 176.600 -0.182 0.000 0.985 390 E CA 1.282 57.625 56.400 -0.096 0.000 0.802 390 E CB 0.156 29.797 29.700 -0.098 0.000 0.762 390 E HN 0.224 nan 8.360 nan 0.000 0.448 391 K N 0.663 120.881 120.400 -0.304 0.000 2.057 391 K HA -0.197 4.123 4.320 0.000 0.000 0.207 391 K C 2.243 178.483 176.600 -0.599 0.000 1.049 391 K CA 1.439 57.295 56.287 -0.718 0.000 0.931 391 K CB -0.190 31.910 32.500 -0.666 0.000 0.714 391 K HN -0.095 nan 8.250 nan 0.000 0.440 392 K N 1.206 121.477 120.400 -0.215 0.000 2.015 392 K HA -0.260 4.060 4.320 0.000 0.000 0.216 392 K C 2.002 178.596 176.600 -0.011 0.000 1.052 392 K CA 2.091 58.351 56.287 -0.045 0.000 0.937 392 K CB -0.745 31.756 32.500 0.002 0.000 0.719 392 K HN 0.210 nan 8.250 nan 0.000 0.446 393 H N -0.057 118.952 119.070 -0.101 0.000 2.267 393 H HA -0.048 4.508 4.556 0.000 0.000 0.297 393 H C 2.237 177.525 175.328 -0.066 0.000 1.080 393 H CA 2.631 58.638 56.048 -0.067 0.000 1.278 393 H CB -0.189 29.531 29.762 -0.070 0.000 1.365 393 H HN 0.288 nan 8.280 nan 0.000 0.489 394 R N -0.496 119.955 120.500 -0.081 0.000 2.115 394 R HA -0.195 4.145 4.340 0.000 0.000 0.239 394 R C 2.435 178.733 176.300 -0.003 0.000 1.133 394 R CA 2.380 58.412 56.100 -0.114 0.000 0.935 394 R CB -0.624 29.556 30.300 -0.200 0.000 0.853 394 R HN 0.419 nan 8.270 nan 0.000 0.433 395 F N 0.106 120.030 119.950 -0.042 0.000 2.134 395 F HA -0.199 4.328 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 0.984 58.955 58.000 -0.048 0.000 1.264 395 F CB -0.237 38.744 39.000 -0.031 0.000 1.001 395 F HN 0.323 nan 8.300 nan 0.000 0.479 396 E N 0.728 120.983 120.200 0.093 0.000 2.051 396 E HA -0.228 4.122 4.350 0.000 0.000 0.192 396 E C 1.686 178.248 176.600 -0.064 0.000 0.991 396 E CA 1.591 57.989 56.400 -0.004 0.000 0.799 396 E CB -0.010 29.665 29.700 -0.043 0.000 0.748 396 E HN 0.302 nan 8.360 nan 0.000 0.449 397 D N 0.167 120.480 120.400 -0.146 0.000 2.084 397 D HA -0.159 4.481 4.640 0.000 0.000 0.194 397 D C 1.904 178.168 176.300 -0.059 0.000 0.990 397 D CA 1.345 55.256 54.000 -0.148 0.000 0.826 397 D CB -0.459 40.205 40.800 -0.227 0.000 0.971 397 D HN 0.275 nan 8.370 nan 0.000 0.453 398 A N 1.077 123.888 122.820 -0.014 0.000 1.927 398 A HA -0.217 4.103 4.320 0.000 0.000 0.220 398 A C 2.164 179.745 177.584 -0.005 0.000 1.185 398 A CA 1.435 53.480 52.037 0.014 0.000 0.639 398 A CB -0.789 18.255 19.000 0.074 0.000 0.820 398 A HN 0.255 nan 8.150 nan 0.000 0.451 399 L N 0.675 121.894 121.223 -0.006 0.000 1.961 399 L HA -0.180 4.160 4.340 0.000 0.000 0.210 399 L C 1.988 178.841 176.870 -0.029 0.000 1.072 399 L CA 2.508 57.335 54.840 -0.023 0.000 0.749 399 L CB -1.009 41.036 42.059 -0.024 0.000 0.889 399 L HN 0.416 nan 8.230 nan 0.000 0.432 400 N N 0.357 119.036 118.700 -0.035 0.000 2.094 400 N HA -0.240 4.500 4.740 0.000 0.000 0.191 400 N C 1.768 177.260 175.510 -0.030 0.000 1.023 400 N CA 1.724 54.752 53.050 -0.036 0.000 0.857 400 N CB -0.555 37.905 38.487 -0.044 0.000 1.013 400 N HN 0.576 nan 8.380 nan 0.000 0.426 401 A N 1.233 124.035 122.820 -0.030 0.000 1.841 401 A HA -0.168 4.152 4.320 0.000 0.000 0.216 401 A C 2.470 180.043 177.584 -0.019 0.000 1.199 401 A CA 2.505 54.528 52.037 -0.023 0.000 0.621 401 A CB -1.363 17.624 19.000 -0.021 0.000 0.835 401 A HN 0.349 nan 8.150 nan 0.000 0.445 402 T N 0.175 114.718 114.554 -0.018 0.000 2.665 402 T HA -0.212 4.138 4.350 0.000 0.000 0.268 402 T C 1.991 176.681 174.700 -0.016 0.000 1.035 402 T CA 1.675 63.765 62.100 -0.017 0.000 1.151 402 T CB -0.368 68.489 68.868 -0.019 0.000 0.862 402 T HN 0.494 nan 8.240 nan 0.000 0.438 403 R N 1.165 121.654 120.500 -0.020 0.000 2.091 403 R HA 0.009 4.349 4.340 0.000 0.000 0.238 403 R C 2.885 179.177 176.300 -0.015 0.000 1.136 403 R CA 1.424 57.513 56.100 -0.018 0.000 0.959 403 R CB -0.655 29.631 30.300 -0.023 0.000 0.856 403 R HN 0.433 nan 8.270 nan 0.000 0.437 404 A N 1.522 124.333 122.820 -0.015 0.000 1.898 404 A HA -0.043 4.277 4.320 0.000 0.000 0.216 404 A C 2.449 180.028 177.584 -0.009 0.000 1.181 404 A CA 1.473 53.503 52.037 -0.012 0.000 0.620 404 A CB -0.570 18.422 19.000 -0.013 0.000 0.819 404 A HN 0.377 nan 8.150 nan 0.000 0.442 405 A N -0.448 122.366 122.820 -0.010 0.000 1.948 405 A HA -0.092 4.228 4.320 0.000 0.000 0.220 405 A C 2.183 179.764 177.584 -0.006 0.000 1.177 405 A CA 2.028 54.060 52.037 -0.008 0.000 0.636 405 A CB -0.891 18.103 19.000 -0.009 0.000 0.815 405 A HN 0.441 nan 8.150 nan 0.000 0.449 406 V N -0.123 119.787 119.914 -0.006 0.000 2.548 406 V HA -0.213 3.907 4.120 0.000 0.000 0.249 406 V C 2.314 178.406 176.094 -0.002 0.000 1.055 406 V CA 1.981 64.279 62.300 -0.004 0.000 1.065 406 V CB -0.775 31.046 31.823 -0.005 0.000 0.681 406 V HN 0.640 nan 8.190 nan 0.000 0.462 407 E N 0.344 120.542 120.200 -0.003 0.000 2.051 407 E HA -0.191 4.159 4.350 0.000 0.000 0.192 407 E C 1.244 177.845 176.600 0.001 0.000 0.991 407 E CA 1.370 57.769 56.400 -0.000 0.000 0.799 407 E CB -0.010 29.690 29.700 -0.001 0.000 0.748 407 E HN 0.649 nan 8.360 nan 0.000 0.449 408 E N -0.463 119.737 120.200 0.000 0.000 2.968 408 E HA 0.254 4.604 4.350 0.000 0.000 0.202 408 E C -0.159 176.442 176.600 0.001 0.000 0.979 408 E CA -0.031 56.370 56.400 0.001 0.000 1.192 408 E CB 1.397 31.098 29.700 0.002 0.000 1.059 408 E HN 0.253 nan 8.360 nan 0.000 0.470 409 G N 1.957 110.758 108.800 0.001 0.000 2.855 409 G HA2 -0.257 3.703 3.960 0.000 0.000 0.352 409 G HA3 -0.257 3.703 3.960 0.000 0.000 0.352 409 G C -0.180 174.720 174.900 -0.000 0.000 1.415 409 G CA -0.171 44.929 45.100 0.001 0.000 0.871 409 G HN 0.301 nan 8.290 nan 0.000 0.543 410 I N -2.335 118.235 120.570 -0.000 0.000 2.740 410 I HA 0.911 5.081 4.170 0.000 0.000 0.303 410 I C 0.369 176.486 176.117 0.001 0.000 1.044 410 I CA -1.335 59.964 61.300 -0.001 0.000 1.064 410 I CB 2.161 40.158 38.000 -0.003 0.000 1.249 410 I HN 1.221 nan 8.210 nan 0.000 0.433 411 V N 0.319 120.233 119.914 -0.000 0.000 3.102 411 V HA 0.709 4.829 4.120 0.000 0.000 0.312 411 V C -2.861 173.232 176.094 -0.002 0.000 1.135 411 V CA -2.647 59.654 62.300 0.002 0.000 1.022 411 V CB 1.288 33.113 31.823 0.004 0.000 1.056 411 V HN 0.635 nan 8.190 nan 0.000 0.436 412 P HA 0.271 nan 4.420 nan 0.000 0.265 412 P C 0.363 177.654 177.300 -0.015 0.000 1.193 412 P CA 0.922 64.019 63.100 -0.006 0.000 0.765 412 P CB 0.486 32.189 31.700 0.005 0.000 0.823 413 G N 1.739 110.522 108.800 -0.029 0.000 2.509 413 G HA2 0.434 4.394 3.960 0.000 0.000 0.269 413 G HA3 0.434 4.394 3.960 0.000 0.000 0.269 413 G C 0.616 175.488 174.900 -0.047 0.000 1.416 413 G CA -0.387 44.692 45.100 -0.035 0.000 1.052 413 G HN 0.781 nan 8.290 nan 0.000 0.542 414 G N -2.013 106.755 108.800 -0.054 0.000 2.249 414 G HA2 0.205 4.165 3.960 0.000 0.000 0.273 414 G HA3 0.205 4.165 3.960 0.000 0.000 0.273 414 G C 1.561 176.440 174.900 -0.035 0.000 1.036 414 G CA 1.181 46.244 45.100 -0.062 0.000 0.824 414 G HN 2.463 nan 8.290 nan 0.000 0.504 415 G N -2.503 106.284 108.800 -0.021 0.000 2.302 415 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 415 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 415 G C 1.613 176.514 174.900 0.001 0.000 0.995 415 G CA 1.426 46.522 45.100 -0.007 0.000 0.622 415 G HN 1.524 nan 8.290 nan 0.000 0.538 416 V N 0.851 120.763 119.914 -0.003 0.000 2.317 416 V HA -0.275 3.845 4.120 0.000 0.000 0.251 416 V C 2.961 179.068 176.094 0.021 0.000 1.065 416 V CA 3.208 65.515 62.300 0.012 0.000 1.049 416 V CB -1.108 30.715 31.823 0.001 0.000 0.651 416 V HN 0.583 nan 8.190 nan 0.000 0.450 417 T N 0.054 114.615 114.554 0.013 0.000 2.708 417 T HA -0.131 4.219 4.350 0.000 0.000 0.266 417 T C 1.876 176.587 174.700 0.017 0.000 1.037 417 T CA 1.518 63.628 62.100 0.016 0.000 1.146 417 T CB -0.307 68.567 68.868 0.009 0.000 0.865 417 T HN 0.321 nan 8.240 nan 0.000 0.435 418 L N 0.396 121.627 121.223 0.014 0.000 2.131 418 L HA -0.060 4.280 4.340 0.000 0.000 0.210 418 L C 2.403 179.285 176.870 0.019 0.000 1.092 418 L CA 0.971 55.819 54.840 0.014 0.000 0.759 418 L CB -0.509 41.556 42.059 0.010 0.000 0.903 418 L HN 0.288 nan 8.230 nan 0.000 0.435 419 L N -0.916 120.322 121.223 0.025 0.000 2.027 419 L HA -0.169 4.171 4.340 0.000 0.000 0.206 419 L C 2.679 179.571 176.870 0.036 0.000 1.074 419 L CA 0.870 55.730 54.840 0.033 0.000 0.745 419 L CB -0.549 41.536 42.059 0.043 0.000 0.898 419 L HN 0.228 nan 8.230 nan 0.000 0.433 420 R N 0.355 120.878 120.500 0.038 0.000 2.241 420 R HA -0.074 4.266 4.340 0.000 0.000 0.224 420 R C 2.026 178.343 176.300 0.029 0.000 1.101 420 R CA 1.099 57.222 56.100 0.039 0.000 0.995 420 R CB -0.895 29.429 30.300 0.041 0.000 0.870 420 R HN 0.354 nan 8.270 nan 0.000 0.463 421 A N 0.761 123.595 122.820 0.024 0.000 2.067 421 A HA 0.013 4.333 4.320 0.000 0.000 0.217 421 A C 2.173 179.768 177.584 0.018 0.000 1.156 421 A CA 0.361 52.409 52.037 0.019 0.000 0.683 421 A CB -0.279 18.730 19.000 0.016 0.000 0.808 421 A HN 0.159 nan 8.150 nan 0.000 0.455 422 I N 0.670 121.252 120.570 0.021 0.000 2.151 422 I HA -0.329 3.841 4.170 0.000 0.000 0.243 422 I C 2.726 178.853 176.117 0.018 0.000 1.080 422 I CA 1.707 63.019 61.300 0.019 0.000 1.339 422 I CB -0.557 37.456 38.000 0.022 0.000 1.039 422 I HN 0.342 nan 8.210 nan 0.000 0.409 423 S N 1.420 117.132 115.700 0.020 0.000 2.372 423 S HA -0.296 4.174 4.470 0.000 0.000 0.227 423 S C 2.277 176.885 174.600 0.014 0.000 1.044 423 S CA 1.465 59.675 58.200 0.017 0.000 1.050 423 S CB -0.835 62.377 63.200 0.019 0.000 0.901 423 S HN 0.571 nan 8.310 nan 0.000 0.447 424 A N 1.488 124.316 122.820 0.014 0.000 1.908 424 A HA -0.041 4.279 4.320 0.000 0.000 0.218 424 A C 2.427 180.018 177.584 0.011 0.000 1.181 424 A CA 1.823 53.867 52.037 0.012 0.000 0.627 424 A CB -1.048 17.959 19.000 0.012 0.000 0.818 424 A HN 0.409 nan 8.150 nan 0.000 0.445 425 V N 0.160 120.081 119.914 0.011 0.000 2.358 425 V HA -0.207 3.913 4.120 0.000 0.000 0.246 425 V C 2.428 178.528 176.094 0.009 0.000 1.047 425 V CA 1.884 64.190 62.300 0.010 0.000 1.035 425 V CB -0.888 30.942 31.823 0.011 0.000 0.658 425 V HN 0.508 nan 8.190 nan 0.000 0.452 426 E N 0.246 120.452 120.200 0.010 0.000 2.049 426 E HA -0.235 4.115 4.350 0.000 0.000 0.198 426 E C 2.304 178.909 176.600 0.008 0.000 1.007 426 E CA 1.397 57.802 56.400 0.009 0.000 0.809 426 E CB -0.334 29.372 29.700 0.010 0.000 0.749 426 E HN 0.596 nan 8.360 nan 0.000 0.450 427 E N 0.757 120.962 120.200 0.008 0.000 2.097 427 E HA -0.203 4.147 4.350 0.000 0.000 0.196 427 E C 2.250 178.854 176.600 0.006 0.000 1.000 427 E CA 0.637 57.041 56.400 0.007 0.000 0.804 427 E CB -0.418 29.287 29.700 0.007 0.000 0.740 427 E HN 0.154 nan 8.360 nan 0.000 0.454 428 L N 1.062 122.289 121.223 0.007 0.000 1.994 428 L HA -0.135 4.205 4.340 0.000 0.000 0.208 428 L C 2.276 179.149 176.870 0.006 0.000 1.071 428 L CA 1.460 56.304 54.840 0.006 0.000 0.745 428 L CB -0.601 41.462 42.059 0.006 0.000 0.892 428 L HN 0.045 nan 8.230 nan 0.000 0.431 429 I N -0.222 120.352 120.570 0.006 0.000 2.194 429 I HA -0.380 3.790 4.170 0.000 0.000 0.246 429 I C 2.371 178.491 176.117 0.005 0.000 1.093 429 I CA 1.729 63.032 61.300 0.006 0.000 1.355 429 I CB -0.556 37.448 38.000 0.006 0.000 1.046 429 I HN 0.299 nan 8.210 nan 0.000 0.413 430 K N 0.911 121.314 120.400 0.005 0.000 2.281 430 K HA -0.176 4.144 4.320 0.000 0.000 0.203 430 K C 1.567 178.169 176.600 0.004 0.000 1.046 430 K CA 1.187 57.477 56.287 0.005 0.000 0.938 430 K CB -0.110 32.393 32.500 0.005 0.000 0.737 430 K HN 0.413 nan 8.250 nan 0.000 0.458 431 K N 0.034 120.437 120.400 0.004 0.000 2.358 431 K HA 0.193 4.513 4.320 0.000 0.000 0.197 431 K C 0.152 176.754 176.600 0.004 0.000 1.025 431 K CA -0.024 56.265 56.287 0.004 0.000 1.104 431 K CB 0.494 32.996 32.500 0.004 0.000 0.855 431 K HN -0.006 nan 8.250 nan 0.000 0.531 432 L N 0.744 121.969 121.223 0.004 0.000 2.322 432 L HA 0.436 4.776 4.340 0.000 0.000 0.269 432 L C -0.362 176.510 176.870 0.004 0.000 1.012 432 L CA -0.734 54.108 54.840 0.004 0.000 0.815 432 L CB 1.796 43.857 42.059 0.005 0.000 1.295 432 L HN 0.047 nan 8.230 nan 0.000 0.438 433 E N 0.062 120.264 120.200 0.004 0.000 2.433 433 E HA 0.569 4.919 4.350 0.000 0.000 0.278 433 E C -0.364 176.238 176.600 0.004 0.000 0.976 433 E CA 0.024 56.426 56.400 0.004 0.000 0.793 433 E CB 2.240 31.942 29.700 0.003 0.000 1.311 433 E HN 0.740 nan 8.360 nan 0.000 0.460 434 G N 2.290 111.092 108.800 0.004 0.000 2.598 434 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 434 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 434 G C 0.313 175.216 174.900 0.004 0.000 1.302 434 G CA 0.202 45.304 45.100 0.004 0.000 0.903 434 G HN 0.683 nan 8.290 nan 0.000 0.575 435 D N 0.120 120.523 120.400 0.005 0.000 2.218 435 D HA -0.052 4.588 4.640 0.000 0.000 0.204 435 D C 2.053 178.357 176.300 0.005 0.000 0.976 435 D CA 1.458 55.461 54.000 0.005 0.000 0.853 435 D CB -0.104 40.699 40.800 0.005 0.000 0.939 435 D HN 0.636 nan 8.370 nan 0.000 0.481 436 E N 0.658 120.861 120.200 0.005 0.000 2.085 436 E HA -0.167 4.183 4.350 0.000 0.000 0.194 436 E C 2.029 178.632 176.600 0.005 0.000 0.994 436 E CA 1.119 57.522 56.400 0.005 0.000 0.801 436 E CB 0.047 29.750 29.700 0.004 0.000 0.743 436 E HN 0.175 nan 8.360 nan 0.000 0.453 437 A N 0.045 122.868 122.820 0.005 0.000 1.933 437 A HA -0.171 4.149 4.320 0.000 0.000 0.218 437 A C 2.351 179.938 177.584 0.005 0.000 1.175 437 A CA 1.931 53.971 52.037 0.005 0.000 0.628 437 A CB -0.904 18.099 19.000 0.005 0.000 0.814 437 A HN 0.320 nan 8.150 nan 0.000 0.444 438 T N -0.055 114.502 114.554 0.005 0.000 2.652 438 T HA -0.099 4.251 4.350 0.000 0.000 0.267 438 T C 2.014 176.718 174.700 0.006 0.000 1.039 438 T CA 1.657 63.761 62.100 0.006 0.000 1.153 438 T CB -0.829 68.043 68.868 0.006 0.000 0.863 438 T HN 0.602 nan 8.240 nan 0.000 0.428 439 G N 1.353 110.156 108.800 0.006 0.000 2.491 439 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 439 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 439 G C 1.871 176.775 174.900 0.006 0.000 1.180 439 G CA 1.181 46.285 45.100 0.006 0.000 0.774 439 G HN 0.607 nan 8.290 nan 0.000 0.562 440 A N 0.825 123.649 122.820 0.006 0.000 1.917 440 A HA -0.121 4.199 4.320 0.000 0.000 0.219 440 A C 2.322 179.911 177.584 0.007 0.000 1.182 440 A CA 2.210 54.251 52.037 0.007 0.000 0.633 440 A CB -0.430 18.574 19.000 0.006 0.000 0.819 440 A HN 0.435 nan 8.150 nan 0.000 0.448 441 K N -0.569 119.835 120.400 0.007 0.000 2.097 441 K HA -0.036 4.284 4.320 0.000 0.000 0.206 441 K C 1.808 178.412 176.600 0.008 0.000 1.049 441 K CA 1.370 57.661 56.287 0.007 0.000 0.933 441 K CB -0.360 32.144 32.500 0.007 0.000 0.717 441 K HN 0.564 nan 8.250 nan 0.000 0.442 442 I N 0.677 121.251 120.570 0.007 0.000 2.179 442 I HA -0.291 3.879 4.170 0.000 0.000 0.242 442 I C 2.249 178.371 176.117 0.008 0.000 1.088 442 I CA 1.180 62.484 61.300 0.007 0.000 1.357 442 I CB -0.371 37.633 38.000 0.007 0.000 1.051 442 I HN -0.064 nan 8.210 nan 0.000 0.409 443 V N 0.942 120.860 119.914 0.008 0.000 2.332 443 V HA -0.309 3.811 4.120 0.000 0.000 0.248 443 V C 2.655 178.754 176.094 0.009 0.000 1.055 443 V CA 2.078 64.382 62.300 0.008 0.000 1.038 443 V CB -0.835 30.992 31.823 0.008 0.000 0.651 443 V HN 0.440 nan 8.190 nan 0.000 0.450 444 R N 0.151 120.656 120.500 0.009 0.000 2.091 444 R HA -0.253 4.087 4.340 0.000 0.000 0.238 444 R C 2.440 178.747 176.300 0.011 0.000 1.136 444 R CA 2.060 58.167 56.100 0.011 0.000 0.959 444 R CB -0.234 30.072 30.300 0.011 0.000 0.856 444 R HN 0.379 nan 8.270 nan 0.000 0.437 445 R N 0.772 121.278 120.500 0.010 0.000 2.066 445 R HA 0.023 4.363 4.340 0.000 0.000 0.232 445 R C 1.999 178.305 176.300 0.010 0.000 1.131 445 R CA 1.971 58.077 56.100 0.010 0.000 0.955 445 R CB -1.004 29.301 30.300 0.009 0.000 0.851 445 R HN 0.299 nan 8.270 nan 0.000 0.432 446 A N 1.165 123.991 122.820 0.009 0.000 1.873 446 A HA -0.169 4.151 4.320 0.000 0.000 0.218 446 A C 2.323 179.913 177.584 0.010 0.000 1.193 446 A CA 1.917 53.960 52.037 0.009 0.000 0.629 446 A CB -0.974 18.031 19.000 0.008 0.000 0.826 446 A HN 0.398 nan 8.150 nan 0.000 0.447 447 L N -0.702 120.527 121.223 0.011 0.000 2.283 447 L HA -0.283 4.057 4.340 0.000 0.000 0.217 447 L C 2.418 179.296 176.870 0.014 0.000 1.104 447 L CA 1.764 56.611 54.840 0.012 0.000 0.772 447 L CB -0.617 41.450 42.059 0.014 0.000 0.899 447 L HN 0.534 nan 8.230 nan 0.000 0.439 448 E N -0.824 119.385 120.200 0.014 0.000 2.230 448 E HA -0.138 4.212 4.350 0.000 0.000 0.192 448 E C 2.005 178.612 176.600 0.013 0.000 0.987 448 E CA 0.187 56.596 56.400 0.015 0.000 0.841 448 E CB 0.110 29.820 29.700 0.016 0.000 0.783 448 E HN 0.389 nan 8.360 nan 0.000 0.481 449 E N 0.556 120.762 120.200 0.011 0.000 2.048 449 E HA -0.174 4.176 4.350 0.000 0.000 0.202 449 E C -0.649 175.957 176.600 0.009 0.000 1.021 449 E CA 1.424 57.829 56.400 0.010 0.000 0.825 449 E CB -1.682 28.023 29.700 0.009 0.000 0.756 449 E HN 0.234 nan 8.360 nan 0.000 0.454 450 P HA -0.205 nan 4.420 nan 0.000 0.213 450 P C 1.396 178.700 177.300 0.005 0.000 1.176 450 P CA 2.539 65.642 63.100 0.005 0.000 0.919 450 P CB -0.248 31.454 31.700 0.003 0.000 0.791 451 A N -0.532 122.292 122.820 0.007 0.000 1.873 451 A HA -0.290 4.030 4.320 0.000 0.000 0.218 451 A C 2.410 180.000 177.584 0.010 0.000 1.193 451 A CA 2.167 54.209 52.037 0.008 0.000 0.629 451 A CB -1.372 17.636 19.000 0.014 0.000 0.826 451 A HN 0.011 nan 8.150 nan 0.000 0.447 452 R N -1.210 119.295 120.500 0.009 0.000 2.082 452 R HA -0.239 4.101 4.340 0.000 0.000 0.234 452 R C 2.531 178.840 176.300 0.015 0.000 1.136 452 R CA 2.082 58.187 56.100 0.008 0.000 0.935 452 R CB -0.340 29.966 30.300 0.010 0.000 0.842 452 R HN 0.583 nan 8.270 nan 0.000 0.430 453 Q N 0.720 120.529 119.800 0.015 0.000 2.112 453 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 453 Q C 1.874 177.888 176.000 0.023 0.000 0.987 453 Q CA 1.883 57.696 55.803 0.018 0.000 0.858 453 Q CB -0.245 28.501 28.738 0.013 0.000 0.905 453 Q HN 0.469 nan 8.270 nan 0.000 0.420 454 I N -0.193 120.387 120.570 0.017 0.000 2.113 454 I HA -0.317 3.853 4.170 0.000 0.000 0.238 454 I C 2.250 178.388 176.117 0.034 0.000 1.070 454 I CA 1.123 62.431 61.300 0.013 0.000 1.332 454 I CB -0.689 37.309 38.000 -0.003 0.000 1.044 454 I HN 0.309 nan 8.210 nan 0.000 0.402 455 A N 0.270 123.118 122.820 0.046 0.000 1.917 455 A HA -0.306 4.014 4.320 0.000 0.000 0.219 455 A C 2.186 179.846 177.584 0.126 0.000 1.182 455 A CA 2.291 54.369 52.037 0.069 0.000 0.633 455 A CB -0.702 18.283 19.000 -0.026 0.000 0.819 455 A HN 0.441 nan 8.150 nan 0.000 0.448 456 E N 0.362 120.613 120.200 0.086 0.000 2.038 456 E HA -0.187 4.163 4.350 0.000 0.000 0.195 456 E C 1.904 178.564 176.600 0.100 0.000 1.000 456 E CA 1.668 58.121 56.400 0.090 0.000 0.803 456 E CB -0.195 29.535 29.700 0.050 0.000 0.750 456 E HN 0.601 nan 8.360 nan 0.000 0.448 457 N N 0.018 118.762 118.700 0.073 0.000 2.205 457 N HA -0.172 4.568 4.740 0.000 0.000 0.186 457 N C 1.401 176.968 175.510 0.096 0.000 1.015 457 N CA 1.312 54.400 53.050 0.064 0.000 0.862 457 N CB -0.362 38.148 38.487 0.038 0.000 0.986 457 N HN 0.241 nan 8.380 nan 0.000 0.429 458 A N 0.069 122.972 122.820 0.139 0.000 2.209 458 A HA 0.311 4.631 4.320 0.000 0.000 0.212 458 A C 1.292 179.107 177.584 0.384 0.000 1.158 458 A CA 0.913 53.078 52.037 0.214 0.000 0.742 458 A CB -0.381 18.700 19.000 0.135 0.000 0.790 458 A HN 0.345 nan 8.150 nan 0.000 0.472 459 G N -2.113 106.868 108.800 0.301 0.000 2.255 459 G HA2 -0.186 3.774 3.960 0.000 0.000 0.239 459 G HA3 -0.186 3.774 3.960 0.000 0.000 0.239 459 G C -0.410 174.541 174.900 0.086 0.000 1.083 459 G CA 0.173 45.370 45.100 0.162 0.000 0.826 459 G HN 0.425 nan 8.290 nan 0.000 0.493 460 Y N -0.957 119.360 120.300 0.029 0.000 2.638 460 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 460 Y C 0.545 176.425 175.900 -0.032 0.000 1.084 460 Y CA -1.604 56.494 58.100 -0.002 0.000 1.068 460 Y CB 1.068 39.513 38.460 -0.025 0.000 1.294 460 Y HN 0.150 nan 8.280 nan 0.000 0.480 461 E N 1.075 121.335 120.200 0.101 0.000 1.944 461 E HA 0.140 4.490 4.350 0.000 0.000 0.272 461 E C 0.803 177.412 176.600 0.015 0.000 1.195 461 E CA 0.137 56.560 56.400 0.039 0.000 0.926 461 E CB 0.613 30.323 29.700 0.017 0.000 1.051 461 E HN 0.951 nan 8.360 nan 0.000 0.404 462 G N 3.114 111.926 108.800 0.021 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 1.646 176.539 174.900 -0.010 0.000 1.265 462 G CA 1.358 46.458 45.100 -0.000 0.000 0.796 462 G HN 0.589 nan 8.290 nan 0.000 0.620 463 S N 0.166 115.867 115.700 0.002 0.000 2.392 463 S HA -0.200 4.270 4.470 0.000 0.000 0.232 463 S C 2.267 176.870 174.600 0.005 0.000 1.041 463 S CA 1.931 60.134 58.200 0.005 0.000 1.026 463 S CB -0.769 62.436 63.200 0.007 0.000 0.845 463 S HN 0.195 nan 8.310 nan 0.000 0.465 464 V N 2.205 122.119 119.914 0.000 0.000 2.261 464 V HA -0.121 3.999 4.120 0.000 0.000 0.246 464 V C 2.500 178.601 176.094 0.011 0.000 1.047 464 V CA 1.984 64.287 62.300 0.004 0.000 1.015 464 V CB -0.735 31.090 31.823 0.004 0.000 0.642 464 V HN 0.485 nan 8.190 nan 0.000 0.446 465 I N -0.083 120.466 120.570 -0.035 0.000 2.208 465 I HA -0.217 3.953 4.170 0.000 0.000 0.245 465 I C 2.333 178.479 176.117 0.048 0.000 1.097 465 I CA 1.276 62.547 61.300 -0.049 0.000 1.363 465 I CB -0.398 37.337 38.000 -0.442 0.000 1.051 465 I HN 0.155 nan 8.210 nan 0.000 0.413 466 V N 0.262 120.184 119.914 0.014 0.000 2.568 466 V HA -0.298 3.822 4.120 0.000 0.000 0.253 466 V C 2.355 178.490 176.094 0.068 0.000 1.072 466 V CA 1.709 64.035 62.300 0.043 0.000 1.084 466 V CB -0.697 31.141 31.823 0.024 0.000 0.676 466 V HN 0.430 nan 8.190 nan 0.000 0.469 467 Q N 0.337 120.172 119.800 0.058 0.000 2.033 467 Q HA -0.134 4.206 4.340 0.000 0.000 0.196 467 Q C 2.299 178.341 176.000 0.070 0.000 0.970 467 Q CA 1.645 57.478 55.803 0.051 0.000 0.828 467 Q CB -0.406 28.348 28.738 0.027 0.000 0.895 467 Q HN 0.690 nan 8.270 nan 0.000 0.440 468 Q N -0.373 119.472 119.800 0.075 0.000 2.297 468 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 468 Q C 1.979 178.092 176.000 0.188 0.000 0.981 468 Q CA 1.187 57.014 55.803 0.040 0.000 0.876 468 Q CB -0.088 28.581 28.738 -0.115 0.000 0.921 468 Q HN 0.439 nan 8.270 nan 0.000 0.446 469 I N 0.158 120.905 120.570 0.295 0.000 2.235 469 I HA -0.225 3.945 4.170 0.000 0.000 0.241 469 I C 1.954 178.224 176.117 0.255 0.000 1.085 469 I CA 0.842 62.358 61.300 0.361 0.000 1.378 469 I CB -0.099 38.052 38.000 0.250 0.000 1.076 469 I HN 0.166 nan 8.210 nan 0.000 0.415 470 L N 0.696 122.011 121.223 0.153 0.000 2.456 470 L HA -0.137 4.203 4.340 0.000 0.000 0.224 470 L C 2.659 179.576 176.870 0.077 0.000 1.148 470 L CA 0.638 55.538 54.840 0.101 0.000 0.825 470 L CB -0.588 41.511 42.059 0.068 0.000 0.937 470 L HN 0.237 nan 8.230 nan 0.000 0.450 471 A N -0.297 122.570 122.820 0.078 0.000 1.873 471 A HA -0.153 4.167 4.320 0.000 0.000 0.215 471 A C 1.260 178.843 177.584 -0.001 0.000 1.186 471 A CA 0.582 52.634 52.037 0.026 0.000 0.616 471 A CB -0.255 18.746 19.000 0.002 0.000 0.823 471 A HN 0.286 nan 8.150 nan 0.000 0.442 472 E N 0.262 120.465 120.200 0.004 0.000 2.328 472 E HA 0.254 4.604 4.350 0.000 0.000 0.265 472 E C 0.409 177.003 176.600 -0.009 0.000 1.057 472 E CA 0.626 56.967 56.400 -0.098 0.000 0.916 472 E CB 0.539 30.046 29.700 -0.321 0.000 0.993 472 E HN 0.275 nan 8.360 nan 0.000 0.446 473 T N 4.019 118.554 114.554 -0.031 0.000 2.990 473 T HA 0.087 4.437 4.350 0.000 0.000 0.249 473 T C 1.211 175.907 174.700 -0.007 0.000 1.039 473 T CA -0.089 62.010 62.100 -0.002 0.000 1.036 473 T CB 0.160 69.024 68.868 -0.006 0.000 0.994 473 T HN 0.290 nan 8.240 nan 0.000 0.489 474 K N 1.826 122.205 120.400 -0.035 0.000 1.969 474 K HA -0.062 4.258 4.320 0.000 0.000 0.223 474 K C 0.953 177.553 176.600 -0.000 0.000 1.048 474 K CA 1.191 57.461 56.287 -0.028 0.000 0.983 474 K CB -0.161 32.305 32.500 -0.057 0.000 0.738 474 K HN 0.106 nan 8.250 nan 0.000 0.446 475 N N 0.959 119.663 118.700 0.008 0.000 2.462 475 N HA 0.072 4.812 4.740 0.000 0.000 0.242 475 N C -2.076 173.499 175.510 0.107 0.000 1.010 475 N CA -1.987 51.097 53.050 0.056 0.000 0.939 475 N CB 1.355 39.886 38.487 0.073 0.000 1.127 475 N HN -0.046 nan 8.380 nan 0.000 0.509 476 P HA -0.124 nan 4.420 nan 0.000 0.225 476 P C 0.319 177.685 177.300 0.111 0.000 1.148 476 P CA 0.947 64.104 63.100 0.094 0.000 0.779 476 P CB 0.345 32.081 31.700 0.060 0.000 0.780 477 R N -1.824 118.743 120.500 0.111 0.000 2.313 477 R HA 0.021 4.361 4.340 0.000 0.000 0.199 477 R C 0.668 177.049 176.300 0.137 0.000 0.958 477 R CA -0.250 55.907 56.100 0.095 0.000 1.047 477 R CB -0.590 29.753 30.300 0.072 0.000 0.955 477 R HN 0.214 nan 8.270 nan 0.000 0.481 478 Y N 1.012 121.349 120.300 0.061 0.000 2.442 478 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 478 Y C 0.554 176.529 175.900 0.125 0.000 1.129 478 Y CA 0.371 58.530 58.100 0.098 0.000 1.365 478 Y CB 0.675 39.197 38.460 0.104 0.000 1.233 478 Y HN 0.064 nan 8.280 nan 0.000 0.529 479 G N 4.668 113.230 108.800 -0.396 0.000 2.606 479 G HA2 0.342 4.302 3.960 0.000 0.000 0.300 479 G HA3 0.342 4.302 3.960 0.000 0.000 0.300 479 G C -2.283 172.380 174.900 -0.395 0.000 1.360 479 G CA -1.019 43.919 45.100 -0.271 0.000 0.783 479 G HN 0.596 nan 8.290 nan 0.000 0.484 480 F N 1.224 120.837 119.950 -0.561 0.000 2.427 480 F HA 0.564 5.091 4.527 0.000 0.000 0.346 480 F C 0.024 175.510 175.800 -0.524 0.000 1.120 480 F CA -1.026 56.456 58.000 -0.863 0.000 1.033 480 F CB 1.724 40.110 39.000 -1.023 0.000 1.126 480 F HN 0.364 nan 8.300 nan 0.000 0.462 481 N N 5.153 123.186 118.700 -1.111 0.000 2.645 481 N HA 0.246 4.986 4.740 0.000 0.000 0.233 481 N C 0.674 175.472 175.510 -1.187 0.000 1.058 481 N CA 0.273 52.823 53.050 -0.834 0.000 0.942 481 N CB 1.172 39.353 38.487 -0.510 0.000 1.210 481 N HN 0.744 nan 8.380 nan 0.000 0.512 482 A N 3.163 125.363 122.820 -1.033 0.000 2.084 482 A HA -0.145 4.175 4.320 0.000 0.000 0.221 482 A C 2.089 179.378 177.584 -0.491 0.000 1.161 482 A CA 1.869 53.424 52.037 -0.803 0.000 0.653 482 A CB -0.726 18.080 19.000 -0.324 0.000 0.802 482 A HN 0.713 nan 8.150 nan 0.000 0.457 483 A N -0.479 122.111 122.820 -0.384 0.000 1.841 483 A HA -0.052 4.268 4.320 0.000 0.000 0.214 483 A C 2.381 179.857 177.584 -0.179 0.000 1.195 483 A CA 2.325 54.232 52.037 -0.215 0.000 0.611 483 A CB -1.125 17.772 19.000 -0.172 0.000 0.835 483 A HN 0.838 nan 8.150 nan 0.000 0.443 484 T N -4.204 110.209 114.554 -0.235 0.000 3.081 484 T HA 0.399 4.749 4.350 0.000 0.000 0.250 484 T C 1.223 175.847 174.700 -0.128 0.000 1.100 484 T CA 1.057 63.072 62.100 -0.142 0.000 1.038 484 T CB -0.076 68.716 68.868 -0.125 0.000 0.962 484 T HN 1.818 nan 8.240 nan 0.000 0.516 485 G N 1.240 109.838 108.800 -0.337 0.000 2.272 485 G HA2 -0.178 3.782 3.960 0.000 0.000 0.280 485 G HA3 -0.178 3.782 3.960 0.000 0.000 0.280 485 G C -0.430 174.463 174.900 -0.011 0.000 1.067 485 G CA 0.118 45.096 45.100 -0.203 0.000 0.902 485 G HN 0.694 nan 8.290 nan 0.000 0.500 486 E N -1.496 118.520 120.200 -0.307 0.000 2.408 486 E HA 0.599 4.949 4.350 0.000 0.000 0.275 486 E C -0.895 175.619 176.600 -0.144 0.000 0.935 486 E CA -1.063 55.341 56.400 0.007 0.000 0.775 486 E CB 1.341 31.062 29.700 0.034 0.000 1.277 486 E HN 0.048 nan 8.360 nan 0.000 0.455 487 F N 1.389 121.376 119.950 0.062 0.000 2.394 487 F HA 0.406 4.933 4.527 0.000 0.000 0.340 487 F C 0.561 176.306 175.800 -0.091 0.000 1.105 487 F CA -0.359 57.592 58.000 -0.082 0.000 1.124 487 F CB 1.165 40.126 39.000 -0.064 0.000 1.145 487 F HN 0.224 nan 8.300 nan 0.000 0.505 488 V N -1.121 118.748 119.914 -0.075 0.000 3.130 488 V HA 0.481 4.601 4.120 0.000 0.000 0.308 488 V C -1.327 174.773 176.094 0.011 0.000 1.413 488 V CA -1.103 61.210 62.300 0.022 0.000 1.053 488 V CB 1.747 33.554 31.823 -0.027 0.000 1.075 488 V HN 0.551 nan 8.190 nan 0.000 0.465 489 D N 1.375 121.812 120.400 0.062 0.000 2.393 489 D HA 0.229 4.869 4.640 0.000 0.000 0.232 489 D C 1.299 177.601 176.300 0.004 0.000 1.192 489 D CA -0.367 53.673 54.000 0.066 0.000 0.882 489 D CB 1.270 42.115 40.800 0.075 0.000 1.038 489 D HN 0.543 nan 8.370 nan 0.000 0.499 490 M N 2.860 122.447 119.600 -0.023 0.000 2.116 490 M HA -0.207 4.273 4.480 0.000 0.000 0.255 490 M C 1.882 178.165 176.300 -0.029 0.000 1.075 490 M CA 1.144 56.415 55.300 -0.048 0.000 1.087 490 M CB -0.800 31.772 32.600 -0.047 0.000 1.340 490 M HN 0.309 nan 8.290 nan 0.000 0.402 491 V N 0.160 120.071 119.914 -0.006 0.000 2.221 491 V HA -0.239 3.881 4.120 0.000 0.000 0.242 491 V C 2.107 178.198 176.094 -0.004 0.000 1.041 491 V CA 1.843 64.141 62.300 -0.002 0.000 0.995 491 V CB -0.815 31.013 31.823 0.010 0.000 0.635 491 V HN 0.462 nan 8.190 nan 0.000 0.448 492 E N 0.159 120.362 120.200 0.006 0.000 2.393 492 E HA -0.164 4.186 4.350 0.000 0.000 0.201 492 E C 1.807 178.403 176.600 -0.005 0.000 1.025 492 E CA 0.972 57.375 56.400 0.005 0.000 0.856 492 E CB -0.208 29.502 29.700 0.017 0.000 0.771 492 E HN 0.601 nan 8.360 nan 0.000 0.526 493 A N 0.029 122.839 122.820 -0.018 0.000 2.308 493 A HA 0.332 4.652 4.320 0.000 0.000 0.217 493 A C 1.543 179.103 177.584 -0.039 0.000 1.216 493 A CA 0.527 52.543 52.037 -0.035 0.000 0.864 493 A CB 0.080 19.044 19.000 -0.059 0.000 0.902 493 A HN 0.254 nan 8.150 nan 0.000 0.499 494 G N -0.214 108.568 108.800 -0.029 0.000 2.198 494 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 494 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 494 G C 0.002 174.880 174.900 -0.038 0.000 1.042 494 G CA 0.430 45.513 45.100 -0.028 0.000 0.791 494 G HN 0.577 nan 8.290 nan 0.000 0.502 495 I N 0.570 121.113 120.570 -0.046 0.000 2.621 495 I HA 0.384 4.554 4.170 0.000 0.000 0.276 495 I C 0.244 176.336 176.117 -0.042 0.000 1.118 495 I CA -0.770 60.497 61.300 -0.056 0.000 1.159 495 I CB 0.943 38.891 38.000 -0.087 0.000 1.357 495 I HN -0.051 nan 8.210 nan 0.000 0.513 496 V N 2.606 122.502 119.914 -0.031 0.000 3.113 496 V HA 0.601 4.721 4.120 0.000 0.000 0.316 496 V C -0.677 175.405 176.094 -0.020 0.000 1.125 496 V CA -0.725 61.562 62.300 -0.022 0.000 1.026 496 V CB 2.787 34.601 31.823 -0.015 0.000 1.080 496 V HN 0.371 nan 8.190 nan 0.000 0.444 497 D N 0.354 120.745 120.400 -0.015 0.000 2.857 497 D HA 0.393 5.033 4.640 0.000 0.000 0.227 497 D C -2.994 173.301 176.300 -0.009 0.000 1.192 497 D CA -1.362 52.630 54.000 -0.013 0.000 0.857 497 D CB 2.645 43.437 40.800 -0.013 0.000 1.645 497 D HN 0.217 nan 8.370 nan 0.000 0.482 498 P HA 0.079 nan 4.420 nan 0.000 0.265 498 P C 0.487 177.785 177.300 -0.005 0.000 1.222 498 P CA 0.043 63.139 63.100 -0.007 0.000 0.767 498 P CB 0.580 32.275 31.700 -0.009 0.000 0.801 499 A N 5.125 127.944 122.820 -0.002 0.000 2.042 499 A HA -0.270 4.050 4.320 0.000 0.000 0.222 499 A C 2.100 179.684 177.584 -0.000 0.000 1.167 499 A CA 1.685 53.722 52.037 -0.000 0.000 0.649 499 A CB -0.915 18.087 19.000 0.002 0.000 0.809 499 A HN 0.504 nan 8.150 nan 0.000 0.457 500 K N -0.293 120.107 120.400 -0.001 0.000 2.057 500 K HA -0.086 4.234 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 1.530 57.817 56.287 -0.001 0.000 0.935 500 K CB -0.280 32.218 32.500 -0.002 0.000 0.715 500 K HN 0.261 nan 8.250 nan 0.000 0.439 501 V N 1.101 121.012 119.914 -0.004 0.000 2.233 501 V HA -0.290 3.830 4.120 0.000 0.000 0.247 501 V C 2.256 178.349 176.094 -0.003 0.000 1.050 501 V CA 2.421 64.718 62.300 -0.004 0.000 1.010 501 V CB -0.876 30.943 31.823 -0.007 0.000 0.637 501 V HN 0.471 nan 8.190 nan 0.000 0.444 502 T N -0.145 114.408 114.554 -0.002 0.000 2.622 502 T HA -0.288 4.062 4.350 0.000 0.000 0.266 502 T C 2.035 176.736 174.700 0.001 0.000 1.047 502 T CA 2.113 64.213 62.100 -0.000 0.000 1.159 502 T CB -0.390 68.478 68.868 0.000 0.000 0.863 502 T HN 0.430 nan 8.240 nan 0.000 0.422 503 R N 0.734 121.235 120.500 0.002 0.000 2.133 503 R HA -0.153 4.187 4.340 0.000 0.000 0.247 503 R C 2.460 178.762 176.300 0.002 0.000 1.151 503 R CA 1.953 58.054 56.100 0.003 0.000 0.971 503 R CB -0.362 29.940 30.300 0.003 0.000 0.866 503 R HN 0.290 nan 8.270 nan 0.000 0.447 504 S N 0.405 116.106 115.700 0.001 0.000 2.335 504 S HA -0.077 4.393 4.470 0.000 0.000 0.216 504 S C 2.072 176.673 174.600 0.001 0.000 1.032 504 S CA 0.996 59.197 58.200 0.001 0.000 1.000 504 S CB -0.444 62.756 63.200 -0.000 0.000 0.928 504 S HN 0.582 nan 8.310 nan 0.000 0.434 505 A N 1.648 124.468 122.820 0.001 0.000 1.915 505 A HA -0.201 4.119 4.320 0.000 0.000 0.220 505 A C 2.162 179.747 177.584 0.002 0.000 1.198 505 A CA 1.981 54.019 52.037 0.001 0.000 0.647 505 A CB -1.023 17.977 19.000 0.001 0.000 0.825 505 A HN 0.397 nan 8.150 nan 0.000 0.456 506 L N -0.582 120.643 121.223 0.003 0.000 1.961 506 L HA -0.219 4.121 4.340 0.000 0.000 0.210 506 L C 2.610 179.482 176.870 0.003 0.000 1.072 506 L CA 2.638 57.480 54.840 0.004 0.000 0.749 506 L CB -0.937 41.125 42.059 0.004 0.000 0.889 506 L HN 0.538 nan 8.230 nan 0.000 0.432 507 Q N -0.574 119.228 119.800 0.003 0.000 2.173 507 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 507 Q C 2.044 178.046 176.000 0.002 0.000 0.989 507 Q CA 1.936 57.740 55.803 0.003 0.000 0.872 507 Q CB -0.282 28.457 28.738 0.003 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 -0.126 4.614 4.740 0.000 0.000 0.189 508 N C 1.710 177.221 175.510 0.002 0.000 1.036 508 N CA 1.349 54.400 53.050 0.002 0.000 0.846 508 N CB -0.440 38.048 38.487 0.001 0.000 1.015 508 N HN 0.246 nan 8.380 nan 0.000 0.423 509 A N 1.424 124.245 122.820 0.003 0.000 1.859 509 A HA -0.123 4.197 4.320 0.000 0.000 0.217 509 A C 2.381 179.967 177.584 0.003 0.000 1.198 509 A CA 2.543 54.582 52.037 0.003 0.000 0.629 509 A CB -1.171 17.831 19.000 0.004 0.000 0.830 509 A HN 0.351 nan 8.150 nan 0.000 0.446 510 A N -1.128 121.694 122.820 0.004 0.000 2.032 510 A HA -0.138 4.182 4.320 0.000 0.000 0.221 510 A C 2.435 180.021 177.584 0.003 0.000 1.165 510 A CA 2.326 54.365 52.037 0.004 0.000 0.645 510 A CB -0.874 18.128 19.000 0.004 0.000 0.807 510 A HN 0.572 nan 8.150 nan 0.000 0.453 511 S N -0.622 115.079 115.700 0.003 0.000 2.345 511 S HA -0.077 4.393 4.470 0.000 0.000 0.220 511 S C 1.909 176.510 174.600 0.002 0.000 1.031 511 S CA 1.181 59.382 58.200 0.002 0.000 0.996 511 S CB -0.424 62.777 63.200 0.001 0.000 0.882 511 S HN 0.514 nan 8.310 nan 0.000 0.445 512 I N 1.256 121.828 120.570 0.002 0.000 2.151 512 I HA -0.180 3.990 4.170 0.000 0.000 0.243 512 I C 2.589 178.707 176.117 0.002 0.000 1.080 512 I CA 1.312 62.613 61.300 0.002 0.000 1.339 512 I CB -1.043 36.958 38.000 0.002 0.000 1.039 512 I HN 0.464 nan 8.210 nan 0.000 0.409 513 G N 0.519 109.321 108.800 0.003 0.000 2.545 513 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 513 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 513 G C 1.840 176.743 174.900 0.004 0.000 1.218 513 G CA 1.033 46.135 45.100 0.004 0.000 0.787 513 G HN 0.514 nan 8.290 nan 0.000 0.571 514 A N 0.237 123.060 122.820 0.004 0.000 1.948 514 A HA -0.039 4.281 4.320 0.000 0.000 0.220 514 A C 2.396 179.982 177.584 0.004 0.000 1.177 514 A CA 1.950 53.990 52.037 0.004 0.000 0.636 514 A CB -0.483 18.520 19.000 0.003 0.000 0.815 514 A HN 0.510 nan 8.150 nan 0.000 0.449 515 L N -0.015 121.210 121.223 0.002 0.000 1.970 515 L HA -0.153 4.187 4.340 0.000 0.000 0.212 515 L C 2.306 179.177 176.870 0.001 0.000 1.071 515 L CA 2.063 56.903 54.840 0.001 0.000 0.751 515 L CB -0.457 41.602 42.059 -0.000 0.000 0.889 515 L HN 0.450 nan 8.230 nan 0.000 0.432 516 I N -0.882 119.689 120.570 0.002 0.000 2.226 516 I HA -0.334 3.836 4.170 0.000 0.000 0.245 516 I C 2.378 178.498 176.117 0.005 0.000 1.100 516 I CA 1.380 62.682 61.300 0.002 0.000 1.374 516 I CB -0.363 37.639 38.000 0.003 0.000 1.057 516 I HN 0.302 nan 8.210 nan 0.000 0.413 517 L N -0.059 121.168 121.223 0.007 0.000 2.131 517 L HA -0.179 4.161 4.340 0.000 0.000 0.210 517 L C 2.191 179.067 176.870 0.010 0.000 1.092 517 L CA 1.390 56.235 54.840 0.009 0.000 0.759 517 L CB -0.993 41.071 42.059 0.008 0.000 0.903 517 L HN 0.252 nan 8.230 nan 0.000 0.435 518 T N -1.610 112.949 114.554 0.008 0.000 3.129 518 T HA -0.001 4.349 4.350 0.000 0.000 0.251 518 T C 0.810 175.516 174.700 0.010 0.000 1.117 518 T CA 0.258 62.364 62.100 0.009 0.000 1.034 518 T CB -0.180 68.692 68.868 0.007 0.000 0.968 518 T HN 0.201 nan 8.240 nan 0.000 0.526 519 T N 2.999 117.557 114.554 0.007 0.000 2.761 519 T HA 0.157 4.507 4.350 0.000 0.000 0.296 519 T C 0.735 175.442 174.700 0.012 0.000 0.934 519 T CA -0.268 61.833 62.100 0.002 0.000 1.091 519 T CB 0.956 69.821 68.868 -0.006 0.000 0.896 519 T HN 0.069 nan 8.240 nan 0.000 0.515 520 E N 1.050 121.260 120.200 0.016 0.000 2.526 520 E HA 0.431 4.781 4.350 0.000 0.000 0.208 520 E C 0.304 176.928 176.600 0.041 0.000 0.997 520 E CA -0.023 56.408 56.400 0.052 0.000 0.961 520 E CB 0.915 30.660 29.700 0.076 0.000 1.030 520 E HN 0.754 nan 8.360 nan 0.000 0.483 521 A N 0.206 122.986 122.820 -0.067 0.000 2.583 521 A HA 0.540 4.860 4.320 0.000 0.000 0.292 521 A C -1.401 176.046 177.584 -0.227 0.000 1.045 521 A CA -0.389 51.490 52.037 -0.264 0.000 0.672 521 A CB 1.188 19.938 19.000 -0.416 0.000 1.283 521 A HN 0.133 nan 8.150 nan 0.000 0.419 522 V N -0.888 118.849 119.914 -0.294 0.000 2.733 522 V HA 0.828 4.948 4.120 0.000 0.000 0.306 522 V C -1.234 174.737 176.094 -0.205 0.000 1.084 522 V CA -0.660 61.530 62.300 -0.184 0.000 0.905 522 V CB 1.566 33.322 31.823 -0.111 0.000 1.010 522 V HN 1.245 nan 8.190 nan 0.000 0.424 523 V N 5.183 125.009 119.914 -0.146 0.000 2.293 523 V HA 0.854 4.974 4.120 0.000 0.000 0.275 523 V C 0.804 176.843 176.094 -0.092 0.000 1.021 523 V CA 0.367 62.592 62.300 -0.124 0.000 0.815 523 V CB 0.536 32.299 31.823 -0.100 0.000 1.025 523 V HN 1.368 nan 8.190 nan 0.000 0.448 524 A N 4.037 126.800 122.820 -0.094 0.000 2.269 524 A HA 0.804 5.125 4.320 0.000 0.000 0.327 524 A C 0.005 177.493 177.584 -0.159 0.000 1.112 524 A CA -0.684 51.290 52.037 -0.104 0.000 0.865 524 A CB 0.758 19.713 19.000 -0.075 0.000 1.227 524 A HN 0.620 nan 8.150 nan 0.000 0.498 525 E N 0.647 120.686 120.200 -0.267 0.000 2.283 525 E HA 0.246 4.596 4.350 0.000 0.000 0.278 525 E C -0.620 175.718 176.600 -0.437 0.000 1.027 525 E CA -0.452 55.761 56.400 -0.312 0.000 0.843 525 E CB 1.462 30.978 29.700 -0.306 0.000 1.062 525 E HN 0.455 nan 8.360 nan 0.000 0.401 526 K N 2.985 123.247 120.400 -0.230 0.000 2.154 526 K HA 0.274 4.594 4.320 0.000 0.000 0.264 526 K C -2.249 174.284 176.600 -0.110 0.000 1.008 526 K CA -1.267 54.932 56.287 -0.147 0.000 0.937 526 K CB -0.004 32.457 32.500 -0.065 0.000 1.002 526 K HN 0.170 nan 8.250 nan 0.000 0.469 527 P HA 0.000 nan 4.420 nan 0.000 0.216 527 P CA 0.000 63.151 63.100 0.086 0.000 0.800 527 P CB 0.000 31.767 31.700 0.112 0.000 0.726