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 3e76_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 A N 2.960 125.776 122.820 -0.006 0.000 2.511 3 A HA 0.573 4.893 4.320 0.000 0.000 0.242 3 A C 0.284 177.863 177.584 -0.008 0.000 1.069 3 A CA 0.331 52.367 52.037 -0.002 0.000 0.763 3 A CB 0.140 19.141 19.000 0.003 0.000 1.001 3 A HN 0.631 nan 8.150 nan 0.000 0.498 4 K N 1.307 121.706 120.400 -0.002 0.000 2.281 4 K HA 0.442 4.762 4.320 0.000 0.000 0.242 4 K C -1.431 175.175 176.600 0.011 0.000 0.971 4 K CA -0.720 55.561 56.287 -0.011 0.000 0.834 4 K CB 2.059 34.551 32.500 -0.014 0.000 1.181 4 K HN 0.754 nan 8.250 nan 0.000 0.435 5 D N 0.968 121.376 120.400 0.013 0.000 2.278 5 D HA 0.395 5.035 4.640 0.000 0.000 0.245 5 D C -1.348 175.043 176.300 0.152 0.000 1.052 5 D CA -0.604 53.453 54.000 0.096 0.000 0.834 5 D CB 1.478 42.368 40.800 0.150 0.000 1.194 5 D HN 0.071 nan 8.370 nan 0.000 0.481 6 V N 4.190 124.170 119.914 0.109 0.000 2.531 6 V HA 0.439 4.559 4.120 0.000 0.000 0.301 6 V C -0.034 175.938 176.094 -0.204 0.000 1.034 6 V CA -0.810 61.463 62.300 -0.044 0.000 0.865 6 V CB 1.778 33.501 31.823 -0.167 0.000 0.995 6 V HN 0.409 nan 8.190 nan 0.000 0.424 7 K N 3.739 123.943 120.400 -0.327 0.000 2.259 7 K HA 0.742 5.062 4.320 0.000 0.000 0.252 7 K C -1.575 174.706 176.600 -0.531 0.000 0.936 7 K CA -0.496 55.526 56.287 -0.442 0.000 0.810 7 K CB 2.308 34.401 32.500 -0.678 0.000 1.143 7 K HN 0.445 nan 8.250 nan 0.000 0.427 8 F N 0.375 120.283 119.950 -0.069 0.000 2.522 8 F HA 0.423 4.950 4.527 -0.000 0.000 0.324 8 F C 1.204 176.977 175.800 -0.045 0.000 1.077 8 F CA 0.096 58.075 58.000 -0.036 0.000 0.944 8 F CB 1.767 40.755 39.000 -0.020 0.000 1.175 8 F HN 0.838 nan 8.300 nan 0.000 0.468 9 G N 2.477 111.385 108.800 0.179 0.000 2.611 9 G HA2 -0.416 3.544 3.960 0.000 0.000 0.301 9 G HA3 -0.416 3.544 3.960 0.000 0.000 0.301 9 G C 1.260 176.182 174.900 0.038 0.000 1.233 9 G CA 0.662 45.819 45.100 0.095 0.000 0.993 9 G HN 0.688 nan 8.290 nan 0.000 0.553 10 N N 0.743 119.458 118.700 0.025 0.000 2.104 10 N HA -0.141 4.599 4.740 0.000 0.000 0.190 10 N C 1.866 177.366 175.510 -0.017 0.000 1.024 10 N CA 1.998 55.051 53.050 0.005 0.000 0.853 10 N CB -0.413 38.076 38.487 0.004 0.000 1.008 10 N HN 0.595 nan 8.380 nan 0.000 0.424 11 D N 0.341 120.727 120.400 -0.024 0.000 2.149 11 D HA -0.121 4.519 4.640 0.000 0.000 0.198 11 D C 1.528 177.750 176.300 -0.130 0.000 0.990 11 D CA 1.152 55.110 54.000 -0.070 0.000 0.839 11 D CB 0.098 40.858 40.800 -0.067 0.000 0.948 11 D HN 0.342 nan 8.370 nan 0.000 0.460 12 A N 0.480 123.230 122.820 -0.117 0.000 1.970 12 A HA -0.054 4.266 4.320 0.000 0.000 0.216 12 A C 2.313 179.854 177.584 -0.071 0.000 1.170 12 A CA 0.682 52.624 52.037 -0.157 0.000 0.645 12 A CB -0.232 18.701 19.000 -0.112 0.000 0.816 12 A HN 0.132 nan 8.150 nan 0.000 0.447 13 R N -0.232 120.249 120.500 -0.032 0.000 2.073 13 R HA -0.082 4.258 4.340 0.000 0.000 0.229 13 R C 2.113 178.409 176.300 -0.007 0.000 1.120 13 R CA 1.478 57.574 56.100 -0.006 0.000 0.967 13 R CB -0.559 29.743 30.300 0.004 0.000 0.862 13 R HN 0.535 nan 8.270 nan 0.000 0.436 14 V N -0.270 119.632 119.914 -0.020 0.000 2.568 14 V HA -0.175 3.945 4.120 0.000 0.000 0.253 14 V C 1.707 177.795 176.094 -0.010 0.000 1.072 14 V CA 1.514 63.805 62.300 -0.015 0.000 1.084 14 V CB -0.411 31.400 31.823 -0.020 0.000 0.676 14 V HN 0.123 nan 8.190 nan 0.000 0.469 15 K N -0.238 120.150 120.400 -0.020 0.000 2.167 15 K HA 0.142 4.462 4.320 0.000 0.000 0.203 15 K C 2.095 178.725 176.600 0.049 0.000 1.052 15 K CA 1.457 57.751 56.287 0.012 0.000 0.956 15 K CB -0.253 32.244 32.500 -0.004 0.000 0.735 15 K HN 0.513 nan 8.250 nan 0.000 0.451 16 M N 0.320 119.945 119.600 0.042 0.000 2.123 16 M HA -0.139 4.341 4.480 0.000 0.000 0.263 16 M C 2.225 178.544 176.300 0.032 0.000 1.069 16 M CA 1.052 56.380 55.300 0.047 0.000 1.133 16 M CB -0.254 32.372 32.600 0.043 0.000 1.356 16 M HN 0.017 nan 8.290 nan 0.000 0.415 17 L N 0.514 121.751 121.223 0.022 0.000 2.012 17 L HA -0.221 4.119 4.340 0.000 0.000 0.210 17 L C 2.451 179.332 176.870 0.018 0.000 1.073 17 L CA 1.947 56.798 54.840 0.018 0.000 0.748 17 L CB -0.589 41.478 42.059 0.012 0.000 0.891 17 L HN 0.160 nan 8.230 nan 0.000 0.431 18 R N -0.365 120.145 120.500 0.018 0.000 2.105 18 R HA -0.113 4.227 4.340 0.000 0.000 0.239 18 R C 2.128 178.441 176.300 0.022 0.000 1.135 18 R CA 1.707 57.818 56.100 0.018 0.000 0.967 18 R CB -1.047 29.263 30.300 0.018 0.000 0.861 18 R HN 0.517 nan 8.270 nan 0.000 0.442 19 G N -0.363 108.455 108.800 0.030 0.000 2.394 19 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 19 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 19 G C 1.418 176.331 174.900 0.023 0.000 1.176 19 G CA 0.863 45.981 45.100 0.031 0.000 0.786 19 G HN 0.331 nan 8.290 nan 0.000 0.533 20 V N -0.396 119.532 119.914 0.023 0.000 2.427 20 V HA -0.105 4.015 4.120 0.000 0.000 0.248 20 V C 2.267 178.370 176.094 0.015 0.000 1.051 20 V CA 2.023 64.334 62.300 0.019 0.000 1.048 20 V CB -0.712 31.123 31.823 0.020 0.000 0.666 20 V HN 0.148 nan 8.190 nan 0.000 0.456 21 N N 0.989 119.697 118.700 0.014 0.000 2.223 21 N HA -0.093 4.647 4.740 0.000 0.000 0.185 21 N C 1.722 177.238 175.510 0.010 0.000 1.016 21 N CA 1.654 54.711 53.050 0.011 0.000 0.863 21 N CB -0.569 37.925 38.487 0.011 0.000 0.983 21 N HN 0.513 nan 8.380 nan 0.000 0.429 22 V N 1.091 121.011 119.914 0.011 0.000 2.270 22 V HA -0.146 3.974 4.120 0.000 0.000 0.245 22 V C 2.368 178.467 176.094 0.007 0.000 1.043 22 V CA 1.092 63.397 62.300 0.009 0.000 1.014 22 V CB -0.557 31.272 31.823 0.010 0.000 0.645 22 V HN 0.230 nan 8.190 nan 0.000 0.447 23 L N -0.031 121.197 121.223 0.008 0.000 2.046 23 L HA -0.144 4.196 4.340 0.000 0.000 0.208 23 L C 2.485 179.358 176.870 0.005 0.000 1.077 23 L CA 1.845 56.688 54.840 0.005 0.000 0.747 23 L CB -0.483 41.580 42.059 0.006 0.000 0.896 23 L HN 0.310 nan 8.230 nan 0.000 0.432 24 A N -0.409 122.415 122.820 0.007 0.000 1.855 24 A HA -0.237 4.083 4.320 0.000 0.000 0.215 24 A C 1.862 179.448 177.584 0.005 0.000 1.191 24 A CA 1.933 53.974 52.037 0.007 0.000 0.613 24 A CB -0.801 18.204 19.000 0.009 0.000 0.829 24 A HN 0.482 nan 8.150 nan 0.000 0.442 25 D N 0.103 120.506 120.400 0.005 0.000 2.218 25 D HA -0.002 4.638 4.640 0.000 0.000 0.204 25 D C 1.944 178.245 176.300 0.002 0.000 0.976 25 D CA 1.312 55.314 54.000 0.003 0.000 0.853 25 D CB -0.270 40.532 40.800 0.004 0.000 0.939 25 D HN 0.450 nan 8.370 nan 0.000 0.481 26 A N -0.134 122.687 122.820 0.002 0.000 2.067 26 A HA 0.015 4.335 4.320 0.000 0.000 0.217 26 A C 2.205 179.788 177.584 -0.001 0.000 1.156 26 A CA 0.629 52.666 52.037 0.000 0.000 0.683 26 A CB 0.082 19.082 19.000 -0.000 0.000 0.808 26 A HN 0.163 nan 8.150 nan 0.000 0.455 27 V N 0.396 120.309 119.914 -0.001 0.000 2.788 27 V HA -0.102 4.018 4.120 0.000 0.000 0.241 27 V C 2.278 178.371 176.094 -0.001 0.000 1.083 27 V CA 1.500 63.798 62.300 -0.002 0.000 1.103 27 V CB -0.227 31.594 31.823 -0.003 0.000 0.800 27 V HN 0.772 nan 8.190 nan 0.000 0.476 28 K N 1.859 122.259 120.400 0.001 0.000 2.360 28 K HA -0.106 4.214 4.320 0.000 0.000 0.201 28 K C 1.680 178.280 176.600 0.001 0.000 1.046 28 K CA 1.791 58.079 56.287 0.002 0.000 0.945 28 K CB -0.599 31.903 32.500 0.003 0.000 0.750 28 K HN 0.490 nan 8.250 nan 0.000 0.464 29 V N -0.444 119.470 119.914 -0.000 0.000 3.141 29 V HA -0.070 4.050 4.120 0.000 0.000 0.265 29 V C 1.811 177.904 176.094 -0.001 0.000 1.126 29 V CA 1.373 63.672 62.300 -0.000 0.000 1.141 29 V CB -0.846 30.976 31.823 -0.001 0.000 0.743 29 V HN 0.517 nan 8.190 nan 0.000 0.492 30 T N -2.276 112.277 114.554 -0.002 0.000 3.186 30 T HA 0.410 4.760 4.350 0.000 0.000 0.257 30 T C 0.140 174.838 174.700 -0.003 0.000 1.029 30 T CA -0.297 61.801 62.100 -0.003 0.000 0.916 30 T CB 0.009 68.873 68.868 -0.006 0.000 1.041 30 T HN 0.291 nan 8.240 nan 0.000 0.562 31 L N 2.298 123.521 121.223 -0.000 0.000 2.395 31 L HA 0.673 5.013 4.340 0.000 0.000 0.269 31 L C 0.879 177.751 176.870 0.003 0.000 1.133 31 L CA 1.494 56.335 54.840 0.001 0.000 0.812 31 L CB 0.160 42.222 42.059 0.004 0.000 1.125 31 L HN 0.654 nan 8.230 nan 0.000 0.452 32 G N 4.315 113.116 108.800 0.002 0.000 2.741 32 G HA2 -0.179 3.781 3.960 0.000 0.000 0.222 32 G HA3 -0.179 3.781 3.960 0.000 0.000 0.222 32 G C -2.167 172.731 174.900 -0.003 0.000 1.364 32 G CA -0.148 44.954 45.100 0.003 0.000 0.866 32 G HN 0.647 nan 8.290 nan 0.000 0.555 33 P HA 0.219 nan 4.420 nan 0.000 0.245 33 P C 0.921 178.215 177.300 -0.009 0.000 1.199 33 P CA 0.610 63.703 63.100 -0.012 0.000 0.807 33 P CB 0.330 32.016 31.700 -0.023 0.000 1.002 34 K N 0.840 121.239 120.400 -0.002 0.000 2.520 34 K HA 0.245 4.565 4.320 0.000 0.000 0.205 34 K C 1.094 177.695 176.600 0.003 0.000 1.035 34 K CA -0.084 56.205 56.287 0.003 0.000 1.188 34 K CB -0.230 32.278 32.500 0.014 0.000 0.894 34 K HN 0.100 nan 8.250 nan 0.000 0.497 35 G N 1.220 110.020 108.800 -0.000 0.000 2.594 35 G HA2 0.101 4.061 3.960 0.000 0.000 0.243 35 G HA3 0.101 4.061 3.960 0.000 0.000 0.243 35 G C 0.065 174.963 174.900 -0.002 0.000 1.229 35 G CA -0.433 44.666 45.100 -0.001 0.000 0.843 35 G HN 0.093 nan 8.290 nan 0.000 0.578 36 R N 0.427 120.925 120.500 -0.002 0.000 2.643 36 R HA 0.313 4.653 4.340 0.000 0.000 0.272 36 R C -0.291 176.007 176.300 -0.004 0.000 0.995 36 R CA -1.033 55.066 56.100 -0.002 0.000 1.032 36 R CB 0.733 31.032 30.300 -0.002 0.000 1.126 36 R HN 0.485 nan 8.270 nan 0.000 0.505 37 N N 0.324 119.022 118.700 -0.004 0.000 2.514 37 N HA 0.197 4.937 4.740 0.000 0.000 0.277 37 N C -0.731 174.777 175.510 -0.004 0.000 1.126 37 N CA -0.182 52.866 53.050 -0.004 0.000 0.978 37 N CB 1.504 39.989 38.487 -0.004 0.000 1.106 37 N HN 0.128 nan 8.380 nan 0.000 0.461 38 V N 2.453 122.364 119.914 -0.004 0.000 2.448 38 V HA 0.300 4.420 4.120 0.000 0.000 0.295 38 V C 0.006 176.098 176.094 -0.004 0.000 1.025 38 V CA -0.812 61.486 62.300 -0.004 0.000 0.859 38 V CB 1.909 33.730 31.823 -0.004 0.000 0.988 38 V HN 0.284 nan 8.190 nan 0.000 0.431 39 V N 6.769 126.681 119.914 -0.003 0.000 2.407 39 V HA 0.464 4.584 4.120 0.000 0.000 0.278 39 V C -0.148 175.944 176.094 -0.002 0.000 1.037 39 V CA -0.431 61.868 62.300 -0.003 0.000 0.900 39 V CB 1.325 33.147 31.823 -0.002 0.000 0.983 39 V HN 0.612 nan 8.190 nan 0.000 0.459 40 L N 3.767 124.989 121.223 -0.002 0.000 2.313 40 L HA 0.541 4.881 4.340 0.000 0.000 0.283 40 L C -0.281 176.590 176.870 0.002 0.000 1.013 40 L CA -0.551 54.289 54.840 -0.001 0.000 0.816 40 L CB 1.753 43.811 42.059 -0.002 0.000 1.236 40 L HN 0.535 nan 8.230 nan 0.000 0.419 41 D N 2.932 123.333 120.400 0.002 0.000 2.302 41 D HA 0.304 4.944 4.640 0.000 0.000 0.248 41 D C -0.678 175.628 176.300 0.010 0.000 1.094 41 D CA 0.092 54.093 54.000 0.003 0.000 0.897 41 D CB 0.992 41.791 40.800 -0.002 0.000 1.200 41 D HN 0.334 nan 8.370 nan 0.000 0.429 42 K N 0.828 121.239 120.400 0.018 0.000 2.375 42 K HA 0.248 4.568 4.320 0.000 0.000 0.249 42 K C 0.960 177.577 176.600 0.030 0.000 0.942 42 K CA -0.620 55.690 56.287 0.038 0.000 0.806 42 K CB 1.805 34.342 32.500 0.062 0.000 1.227 42 K HN 0.442 nan 8.250 nan 0.000 0.430 43 S N 1.360 117.080 115.700 0.033 0.000 2.368 43 S HA -0.061 4.409 4.470 0.000 0.000 0.224 43 S C 0.596 175.116 174.600 -0.134 0.000 1.029 43 S CA 0.771 58.933 58.200 -0.062 0.000 0.988 43 S CB -0.276 62.869 63.200 -0.092 0.000 0.838 43 S HN 0.414 nan 8.310 nan 0.000 0.462 44 F N 3.360 123.302 119.950 -0.012 0.000 2.404 44 F HA 0.564 5.091 4.527 0.000 0.000 0.359 44 F C 1.607 177.400 175.800 -0.011 0.000 1.134 44 F CA 0.458 58.451 58.000 -0.012 0.000 1.160 44 F CB 0.460 39.452 39.000 -0.013 0.000 1.186 44 F HN 0.533 nan 8.300 nan 0.000 0.526 45 G N 2.321 111.184 108.800 0.104 0.000 2.574 45 G HA2 -0.150 3.810 3.960 0.000 0.000 0.286 45 G HA3 -0.150 3.810 3.960 0.000 0.000 0.286 45 G C 0.022 174.948 174.900 0.042 0.000 1.212 45 G CA -0.451 44.691 45.100 0.070 0.000 0.979 45 G HN 1.038 nan 8.290 nan 0.000 0.557 46 A N 1.672 124.515 122.820 0.039 0.000 2.445 46 A HA 0.647 4.967 4.320 0.000 0.000 0.242 46 A C -1.316 176.281 177.584 0.022 0.000 1.075 46 A CA 0.262 52.312 52.037 0.023 0.000 0.777 46 A CB -0.182 18.829 19.000 0.018 0.000 1.013 46 A HN 0.712 nan 8.150 nan 0.000 0.493 47 P HA 0.338 nan 4.420 nan 0.000 0.274 47 P C -0.475 176.830 177.300 0.008 0.000 1.237 47 P CA -0.152 62.954 63.100 0.010 0.000 0.793 47 P CB 0.582 32.285 31.700 0.004 0.000 0.977 48 T N 2.099 116.656 114.554 0.006 0.000 2.744 48 T HA 0.467 4.817 4.350 0.000 0.000 0.291 48 T C 0.328 175.028 174.700 -0.001 0.000 0.957 48 T CA -0.230 61.872 62.100 0.002 0.000 1.002 48 T CB -0.178 68.690 68.868 0.000 0.000 0.919 48 T HN 0.172 nan 8.240 nan 0.000 0.468 49 I N 2.979 123.548 120.570 -0.002 0.000 2.321 49 I HA 0.509 4.679 4.170 0.000 0.000 0.291 49 I C 0.569 176.682 176.117 -0.006 0.000 0.998 49 I CA -0.362 60.936 61.300 -0.004 0.000 1.227 49 I CB 1.425 39.423 38.000 -0.003 0.000 1.368 49 I HN 0.505 nan 8.210 nan 0.000 0.466 50 T N 4.093 118.643 114.554 -0.007 0.000 2.868 50 T HA 0.392 4.742 4.350 0.000 0.000 0.306 50 T C 0.216 174.911 174.700 -0.009 0.000 1.224 50 T CA -0.585 61.510 62.100 -0.009 0.000 1.012 50 T CB 1.804 70.665 68.868 -0.011 0.000 1.221 50 T HN 0.654 nan 8.240 nan 0.000 0.499 51 K N 0.679 121.073 120.400 -0.010 0.000 2.360 51 K HA 0.169 4.489 4.320 0.000 0.000 0.196 51 K C -0.273 176.319 176.600 -0.013 0.000 1.049 51 K CA -0.182 56.099 56.287 -0.010 0.000 1.049 51 K CB 0.355 32.849 32.500 -0.010 0.000 0.881 51 K HN 0.491 nan 8.250 nan 0.000 0.542 52 D N 0.834 121.225 120.400 -0.015 0.000 2.368 52 D HA -0.005 4.635 4.640 0.000 0.000 0.268 52 D C 1.219 177.508 176.300 -0.019 0.000 1.298 52 D CA 0.139 54.127 54.000 -0.020 0.000 0.938 52 D CB 0.943 41.729 40.800 -0.023 0.000 1.101 52 D HN 0.237 nan 8.370 nan 0.000 0.509 53 G N 2.565 111.354 108.800 -0.019 0.000 2.479 53 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 53 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 53 G C 1.424 176.311 174.900 -0.020 0.000 1.115 53 G CA 0.808 45.898 45.100 -0.017 0.000 0.757 53 G HN 0.487 nan 8.290 nan 0.000 0.560 54 V N 0.707 120.606 119.914 -0.026 0.000 2.346 54 V HA -0.120 4.000 4.120 0.000 0.000 0.244 54 V C 2.954 179.033 176.094 -0.024 0.000 1.037 54 V CA 2.001 64.284 62.300 -0.029 0.000 1.029 54 V CB -0.685 31.115 31.823 -0.038 0.000 0.663 54 V HN 0.318 nan 8.190 nan 0.000 0.454 55 S N 0.286 115.972 115.700 -0.023 0.000 2.382 55 S HA -0.141 4.329 4.470 0.000 0.000 0.228 55 S C 2.008 176.599 174.600 -0.015 0.000 1.027 55 S CA 1.457 59.645 58.200 -0.020 0.000 0.991 55 S CB -0.183 63.006 63.200 -0.019 0.000 0.823 55 S HN 0.390 nan 8.310 nan 0.000 0.469 56 V N 1.803 121.708 119.914 -0.014 0.000 2.323 56 V HA -0.119 4.001 4.120 0.000 0.000 0.244 56 V C 2.646 178.734 176.094 -0.010 0.000 1.041 56 V CA 1.534 63.827 62.300 -0.010 0.000 1.025 56 V CB -1.223 30.594 31.823 -0.009 0.000 0.656 56 V HN 0.519 nan 8.190 nan 0.000 0.451 57 A N 0.077 122.890 122.820 -0.012 0.000 1.883 57 A HA -0.251 4.069 4.320 0.000 0.000 0.217 57 A C 2.372 179.950 177.584 -0.011 0.000 1.186 57 A CA 1.913 53.943 52.037 -0.011 0.000 0.624 57 A CB -0.593 18.399 19.000 -0.014 0.000 0.822 57 A HN 0.455 nan 8.150 nan 0.000 0.444 58 R N -0.607 119.885 120.500 -0.014 0.000 2.117 58 R HA -0.148 4.192 4.340 0.000 0.000 0.243 58 R C 1.803 178.096 176.300 -0.010 0.000 1.143 58 R CA 1.468 57.560 56.100 -0.013 0.000 0.968 58 R CB -0.266 30.024 30.300 -0.017 0.000 0.863 58 R HN 0.528 nan 8.270 nan 0.000 0.444 59 E N 0.240 120.434 120.200 -0.009 0.000 2.285 59 E HA -0.013 4.337 4.350 0.000 0.000 0.194 59 E C 0.631 177.228 176.600 -0.005 0.000 0.997 59 E CA 0.293 56.689 56.400 -0.007 0.000 0.845 59 E CB 0.109 29.805 29.700 -0.006 0.000 0.782 59 E HN 0.173 nan 8.360 nan 0.000 0.491 60 I N 1.975 122.542 120.570 -0.005 0.000 2.533 60 I HA 0.065 4.235 4.170 0.000 0.000 0.284 60 I C 0.428 176.544 176.117 -0.003 0.000 1.109 60 I CA 0.485 61.783 61.300 -0.002 0.000 1.412 60 I CB 0.046 38.045 38.000 -0.001 0.000 1.396 60 I HN -0.007 nan 8.210 nan 0.000 0.543 61 E N 6.959 127.158 120.200 -0.002 0.000 2.428 61 E HA 0.359 4.709 4.350 0.000 0.000 0.307 61 E C -1.667 174.931 176.600 -0.002 0.000 0.902 61 E CA -0.500 55.898 56.400 -0.003 0.000 0.799 61 E CB 1.364 31.060 29.700 -0.006 0.000 1.351 61 E HN 0.460 nan 8.360 nan 0.000 0.392 62 L N 3.092 124.315 121.223 -0.000 0.000 2.454 62 L HA 0.322 4.662 4.340 0.000 0.000 0.256 62 L C 1.711 178.581 176.870 0.001 0.000 1.136 62 L CA -0.084 54.758 54.840 0.004 0.000 0.804 62 L CB 0.880 42.946 42.059 0.012 0.000 1.181 62 L HN 0.723 nan 8.230 nan 0.000 0.469 63 E N 0.426 120.629 120.200 0.005 0.000 2.033 63 E HA -0.152 4.198 4.350 0.000 0.000 0.189 63 E C 0.128 176.732 176.600 0.007 0.000 0.979 63 E CA 0.396 56.798 56.400 0.003 0.000 0.802 63 E CB 0.206 29.910 29.700 0.007 0.000 0.763 63 E HN 0.703 nan 8.360 nan 0.000 0.449 64 D N 0.769 121.184 120.400 0.025 0.000 2.389 64 D HA -0.063 4.577 4.640 0.000 0.000 0.263 64 D C 0.957 177.277 176.300 0.034 0.000 1.255 64 D CA 0.069 54.099 54.000 0.051 0.000 0.914 64 D CB 0.694 41.544 40.800 0.083 0.000 1.116 64 D HN -0.058 nan 8.370 nan 0.000 0.502 65 K N 3.267 123.653 120.400 -0.023 0.000 2.074 65 K HA -0.185 4.135 4.320 0.000 0.000 0.209 65 K C 1.611 178.104 176.600 -0.178 0.000 1.048 65 K CA 1.266 57.465 56.287 -0.147 0.000 0.926 65 K CB -0.303 32.033 32.500 -0.273 0.000 0.713 65 K HN 0.553 nan 8.250 nan 0.000 0.444 66 F N 1.476 121.415 119.950 -0.019 0.000 2.113 66 F HA -0.100 4.427 4.527 0.000 0.000 0.297 66 F C 2.412 178.203 175.800 -0.015 0.000 1.103 66 F CA 1.145 59.132 58.000 -0.022 0.000 1.248 66 F CB -0.391 38.593 39.000 -0.026 0.000 0.999 66 F HN 0.125 nan 8.300 nan 0.000 0.475 67 E N 0.007 120.311 120.200 0.174 0.000 2.085 67 E HA -0.279 4.071 4.350 0.000 0.000 0.194 67 E C 1.898 178.528 176.600 0.051 0.000 0.994 67 E CA 1.398 57.853 56.400 0.092 0.000 0.801 67 E CB -0.398 29.343 29.700 0.068 0.000 0.743 67 E HN 0.308 nan 8.360 nan 0.000 0.453 68 N N 0.807 119.524 118.700 0.027 0.000 2.061 68 N HA -0.197 4.543 4.740 0.000 0.000 0.193 68 N C 1.756 177.266 175.510 0.000 0.000 1.030 68 N CA 1.563 54.615 53.050 0.002 0.000 0.856 68 N CB -0.070 38.404 38.487 -0.021 0.000 1.023 68 N HN 0.081 nan 8.380 nan 0.000 0.424 69 M N -0.487 119.110 119.600 -0.005 0.000 2.065 69 M HA -0.088 4.392 4.480 0.000 0.000 0.259 69 M C 2.245 178.558 176.300 0.021 0.000 1.069 69 M CA 1.932 57.231 55.300 -0.002 0.000 1.110 69 M CB -0.894 31.702 32.600 -0.006 0.000 1.328 69 M HN 0.356 nan 8.290 nan 0.000 0.405 70 G N -0.016 108.808 108.800 0.041 0.000 2.514 70 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 70 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 70 G C 1.608 176.524 174.900 0.027 0.000 1.198 70 G CA 1.385 46.508 45.100 0.039 0.000 0.780 70 G HN 0.573 nan 8.290 nan 0.000 0.565 71 A N -0.368 122.466 122.820 0.023 0.000 1.917 71 A HA -0.134 4.186 4.320 0.000 0.000 0.219 71 A C 2.365 179.956 177.584 0.011 0.000 1.182 71 A CA 2.137 54.183 52.037 0.016 0.000 0.633 71 A CB -0.420 18.587 19.000 0.013 0.000 0.819 71 A HN 0.360 nan 8.150 nan 0.000 0.448 72 Q N -1.151 118.654 119.800 0.009 0.000 2.369 72 Q HA -0.002 4.338 4.340 0.000 0.000 0.206 72 Q C 2.034 178.040 176.000 0.010 0.000 0.963 72 Q CA 0.958 56.764 55.803 0.005 0.000 0.894 72 Q CB -0.258 28.479 28.738 -0.001 0.000 0.965 72 Q HN 0.790 nan 8.270 nan 0.000 0.475 73 M N -0.233 119.376 119.600 0.015 0.000 2.123 73 M HA -0.130 4.350 4.480 0.000 0.000 0.263 73 M C 2.169 178.483 176.300 0.024 0.000 1.069 73 M CA 1.289 56.602 55.300 0.021 0.000 1.133 73 M CB -0.114 32.502 32.600 0.026 0.000 1.356 73 M HN 0.118 nan 8.290 nan 0.000 0.415 74 V N -2.220 117.708 119.914 0.022 0.000 2.809 74 V HA -0.139 3.981 4.120 0.000 0.000 0.256 74 V C 1.954 178.056 176.094 0.013 0.000 1.080 74 V CA 1.463 63.776 62.300 0.023 0.000 1.102 74 V CB -0.968 30.868 31.823 0.022 0.000 0.705 74 V HN 0.417 nan 8.190 nan 0.000 0.475 75 K N 0.091 120.496 120.400 0.007 0.000 2.097 75 K HA -0.161 4.159 4.320 0.000 0.000 0.205 75 K C 2.278 178.872 176.600 -0.009 0.000 1.050 75 K CA 1.481 57.767 56.287 -0.002 0.000 0.938 75 K CB -0.141 32.358 32.500 -0.002 0.000 0.718 75 K HN 0.466 nan 8.250 nan 0.000 0.442 76 E N 0.434 120.634 120.200 0.001 0.000 2.333 76 E HA -0.136 4.214 4.350 0.000 0.000 0.198 76 E C 1.741 178.331 176.600 -0.016 0.000 1.007 76 E CA 0.881 57.281 56.400 -0.000 0.000 0.845 76 E CB 0.233 29.944 29.700 0.019 0.000 0.766 76 E HN 0.172 nan 8.360 nan 0.000 0.507 77 V N 0.254 120.162 119.914 -0.010 0.000 2.374 77 V HA -0.043 4.077 4.120 0.000 0.000 0.241 77 V C 2.474 178.506 176.094 -0.104 0.000 1.034 77 V CA 1.204 63.490 62.300 -0.023 0.000 1.037 77 V CB -0.981 30.871 31.823 0.048 0.000 0.682 77 V HN 0.169 nan 8.190 nan 0.000 0.463 78 A N 1.767 124.552 122.820 -0.058 0.000 1.903 78 A HA -0.295 4.025 4.320 0.000 0.000 0.219 78 A C 2.554 180.078 177.584 -0.100 0.000 1.191 78 A CA 3.072 55.069 52.037 -0.066 0.000 0.638 78 A CB -1.062 17.916 19.000 -0.036 0.000 0.823 78 A HN 0.727 nan 8.150 nan 0.000 0.451 79 S N -0.670 114.977 115.700 -0.089 0.000 2.402 79 S HA -0.112 4.358 4.470 0.000 0.000 0.229 79 S C 1.808 176.321 174.600 -0.145 0.000 1.021 79 S CA 1.433 59.580 58.200 -0.090 0.000 0.974 79 S CB -0.267 62.902 63.200 -0.052 0.000 0.800 79 S HN 0.615 nan 8.310 nan 0.000 0.484 80 K N 1.115 121.376 120.400 -0.232 0.000 2.167 80 K HA 0.260 4.580 4.320 0.000 0.000 0.203 80 K C 2.477 178.694 176.600 -0.638 0.000 1.052 80 K CA 0.767 56.812 56.287 -0.403 0.000 0.956 80 K CB -0.365 31.861 32.500 -0.456 0.000 0.735 80 K HN 0.472 nan 8.250 nan 0.000 0.451 81 A N 1.759 124.237 122.820 -0.570 0.000 1.933 81 A HA -0.220 4.100 4.320 0.000 0.000 0.218 81 A C 1.866 179.338 177.584 -0.185 0.000 1.175 81 A CA 1.859 53.671 52.037 -0.375 0.000 0.628 81 A CB -0.615 18.274 19.000 -0.184 0.000 0.814 81 A HN 0.291 nan 8.150 nan 0.000 0.444 82 N N 0.182 118.788 118.700 -0.155 0.000 2.223 82 N HA -0.139 4.601 4.740 0.000 0.000 0.185 82 N C 1.024 176.483 175.510 -0.084 0.000 1.016 82 N CA 1.684 54.673 53.050 -0.102 0.000 0.863 82 N CB -0.199 38.234 38.487 -0.090 0.000 0.983 82 N HN 0.409 nan 8.380 nan 0.000 0.429 83 D N -0.585 119.753 120.400 -0.104 0.000 2.183 83 D HA 0.012 4.652 4.640 0.000 0.000 0.203 83 D C 1.628 177.916 176.300 -0.019 0.000 0.969 83 D CA 0.939 54.903 54.000 -0.059 0.000 0.842 83 D CB -0.229 40.529 40.800 -0.069 0.000 0.957 83 D HN 0.412 nan 8.370 nan 0.000 0.484 84 A N 0.424 123.224 122.820 -0.033 0.000 1.898 84 A HA 0.284 4.604 4.320 0.000 0.000 0.214 84 A C 2.034 179.656 177.584 0.063 0.000 1.183 84 A CA 1.802 53.867 52.037 0.046 0.000 0.622 84 A CB 0.013 19.083 19.000 0.117 0.000 0.824 84 A HN 0.236 nan 8.150 nan 0.000 0.444 85 A N -3.635 119.213 122.820 0.047 0.000 1.933 85 A HA 0.477 4.797 4.320 0.000 0.000 0.198 85 A C 1.807 179.441 177.584 0.082 0.000 1.617 85 A CA 1.105 53.188 52.037 0.077 0.000 1.039 85 A CB -0.181 18.855 19.000 0.059 0.000 1.066 85 A HN 1.853 nan 8.150 nan 0.000 0.484 86 G N -0.644 108.150 108.800 -0.010 0.000 2.213 86 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 86 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 86 G C -0.099 174.752 174.900 -0.083 0.000 0.992 86 G CA 0.579 45.615 45.100 -0.107 0.000 0.632 86 G HN 0.818 nan 8.290 nan 0.000 0.511 87 D N -1.157 119.224 120.400 -0.031 0.000 2.423 87 D HA 0.592 5.232 4.640 0.000 0.000 0.235 87 D C 1.053 177.345 176.300 -0.012 0.000 1.011 87 D CA 0.769 54.757 54.000 -0.020 0.000 0.963 87 D CB 0.993 41.794 40.800 0.002 0.000 1.349 87 D HN 1.351 nan 8.370 nan 0.000 0.508 88 G N 0.562 109.357 108.800 -0.009 0.000 2.160 88 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 88 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 88 G C 0.918 175.814 174.900 -0.007 0.000 1.022 88 G CA 1.130 46.230 45.100 0.000 0.000 0.741 88 G HN 0.730 nan 8.290 nan 0.000 0.508 89 T N -3.464 111.077 114.554 -0.021 0.000 2.896 89 T HA -0.035 4.315 4.350 0.000 0.000 0.263 89 T C 2.269 176.960 174.700 -0.016 0.000 1.050 89 T CA 2.308 64.391 62.100 -0.029 0.000 1.140 89 T CB -0.395 68.449 68.868 -0.041 0.000 0.877 89 T HN 0.308 nan 8.240 nan 0.000 0.457 90 T N 2.350 116.898 114.554 -0.011 0.000 2.812 90 T HA -0.061 4.289 4.350 0.000 0.000 0.264 90 T C 2.239 176.941 174.700 0.003 0.000 1.042 90 T CA 1.734 63.831 62.100 -0.005 0.000 1.140 90 T CB -0.865 68.000 68.868 -0.005 0.000 0.870 90 T HN 0.563 nan 8.240 nan 0.000 0.445 91 T N 2.092 116.649 114.554 0.006 0.000 2.833 91 T HA 0.041 4.391 4.350 0.000 0.000 0.269 91 T C 2.427 177.139 174.700 0.021 0.000 1.054 91 T CA 0.952 63.060 62.100 0.014 0.000 1.135 91 T CB -0.490 68.388 68.868 0.017 0.000 0.869 91 T HN 0.428 nan 8.240 nan 0.000 0.466 92 A N 1.826 124.659 122.820 0.021 0.000 1.873 92 A HA -0.099 4.221 4.320 0.000 0.000 0.215 92 A C 2.588 180.190 177.584 0.028 0.000 1.186 92 A CA 1.927 53.984 52.037 0.033 0.000 0.616 92 A CB -1.288 17.729 19.000 0.028 0.000 0.823 92 A HN 0.463 nan 8.150 nan 0.000 0.442 93 T N 0.085 114.649 114.554 0.016 0.000 2.867 93 T HA -0.095 4.255 4.350 0.000 0.000 0.268 93 T C 1.945 176.655 174.700 0.016 0.000 1.057 93 T CA 1.714 63.822 62.100 0.014 0.000 1.136 93 T CB -0.618 68.254 68.868 0.006 0.000 0.874 93 T HN 0.597 nan 8.240 nan 0.000 0.466 94 V N -0.139 119.784 119.914 0.014 0.000 2.548 94 V HA 0.023 4.143 4.120 0.000 0.000 0.249 94 V C 2.199 178.304 176.094 0.017 0.000 1.055 94 V CA 1.206 63.514 62.300 0.014 0.000 1.065 94 V CB -1.056 30.773 31.823 0.011 0.000 0.681 94 V HN 0.381 nan 8.190 nan 0.000 0.462 95 L N 0.662 121.898 121.223 0.022 0.000 2.023 95 L HA 0.049 4.389 4.340 0.000 0.000 0.205 95 L C 3.082 179.968 176.870 0.027 0.000 1.073 95 L CA 1.625 56.480 54.840 0.026 0.000 0.745 95 L CB -0.918 41.160 42.059 0.032 0.000 0.900 95 L HN 0.378 nan 8.230 nan 0.000 0.435 96 A N -0.530 122.309 122.820 0.031 0.000 1.903 96 A HA -0.343 3.977 4.320 0.000 0.000 0.219 96 A C 2.251 179.850 177.584 0.025 0.000 1.191 96 A CA 2.265 54.322 52.037 0.032 0.000 0.638 96 A CB -0.780 18.242 19.000 0.036 0.000 0.823 96 A HN 0.532 nan 8.150 nan 0.000 0.451 97 Q N -0.786 119.027 119.800 0.021 0.000 2.061 97 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 97 Q C 2.233 178.243 176.000 0.016 0.000 0.984 97 Q CA 1.767 57.581 55.803 0.017 0.000 0.846 97 Q CB -0.339 28.407 28.738 0.014 0.000 0.902 97 Q HN 0.628 nan 8.270 nan 0.000 0.421 98 A N 0.362 123.191 122.820 0.016 0.000 2.015 98 A HA -0.119 4.201 4.320 0.000 0.000 0.219 98 A C 1.892 179.485 177.584 0.015 0.000 1.163 98 A CA 1.094 53.139 52.037 0.014 0.000 0.646 98 A CB -0.457 18.551 19.000 0.014 0.000 0.806 98 A HN 0.465 nan 8.150 nan 0.000 0.448 99 I N -0.790 119.791 120.570 0.017 0.000 2.333 99 I HA -0.150 4.020 4.170 0.000 0.000 0.246 99 I C 2.215 178.342 176.117 0.017 0.000 1.106 99 I CA 0.918 62.228 61.300 0.017 0.000 1.411 99 I CB -0.306 37.706 38.000 0.020 0.000 1.082 99 I HN 0.234 nan 8.210 nan 0.000 0.420 100 I N 0.676 121.257 120.570 0.018 0.000 2.163 100 I HA -0.250 3.920 4.170 0.000 0.000 0.240 100 I C 2.593 178.719 176.117 0.015 0.000 1.081 100 I CA 1.657 62.967 61.300 0.018 0.000 1.353 100 I CB -0.613 37.399 38.000 0.020 0.000 1.054 100 I HN 0.233 nan 8.210 nan 0.000 0.407 101 T N 0.073 114.635 114.554 0.014 0.000 2.684 101 T HA -0.165 4.185 4.350 0.000 0.000 0.267 101 T C 1.776 176.482 174.700 0.010 0.000 1.036 101 T CA 1.257 63.364 62.100 0.011 0.000 1.148 101 T CB -0.214 68.659 68.868 0.010 0.000 0.863 101 T HN 0.277 nan 8.240 nan 0.000 0.436 102 E N 0.695 120.901 120.200 0.010 0.000 2.158 102 E HA 0.057 4.407 4.350 0.000 0.000 0.191 102 E C 2.538 179.144 176.600 0.010 0.000 0.982 102 E CA 0.781 57.187 56.400 0.009 0.000 0.823 102 E CB -0.720 28.986 29.700 0.009 0.000 0.766 102 E HN 0.572 nan 8.360 nan 0.000 0.468 103 G N 1.580 110.387 108.800 0.011 0.000 2.453 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 103 G C 1.711 176.617 174.900 0.011 0.000 1.201 103 G CA 0.475 45.582 45.100 0.012 0.000 0.784 103 G HN 0.179 nan 8.290 nan 0.000 0.545 104 L N 0.042 121.272 121.223 0.012 0.000 2.127 104 L HA -0.083 4.257 4.340 0.000 0.000 0.211 104 L C 2.916 179.791 176.870 0.009 0.000 1.089 104 L CA 1.105 55.951 54.840 0.011 0.000 0.757 104 L CB -0.332 41.733 42.059 0.011 0.000 0.899 104 L HN 0.206 nan 8.230 nan 0.000 0.434 105 K N 0.078 120.483 120.400 0.008 0.000 2.063 105 K HA -0.190 4.130 4.320 0.000 0.000 0.208 105 K C 2.211 178.815 176.600 0.006 0.000 1.048 105 K CA 1.499 57.790 56.287 0.006 0.000 0.928 105 K CB -0.166 32.337 32.500 0.006 0.000 0.713 105 K HN 0.324 nan 8.250 nan 0.000 0.442 106 A N 0.596 123.421 122.820 0.007 0.000 1.929 106 A HA -0.083 4.237 4.320 0.000 0.000 0.216 106 A C 2.250 179.839 177.584 0.007 0.000 1.176 106 A CA 1.148 53.189 52.037 0.007 0.000 0.628 106 A CB -0.384 18.620 19.000 0.007 0.000 0.816 106 A HN 0.082 nan 8.150 nan 0.000 0.444 107 V N -0.066 119.853 119.914 0.008 0.000 2.358 107 V HA -0.212 3.908 4.120 0.000 0.000 0.246 107 V C 2.958 179.057 176.094 0.008 0.000 1.047 107 V CA 1.843 64.149 62.300 0.009 0.000 1.035 107 V CB -1.339 30.491 31.823 0.012 0.000 0.658 107 V HN 0.562 nan 8.190 nan 0.000 0.452 108 A N 0.043 122.868 122.820 0.007 0.000 2.015 108 A HA 0.056 4.376 4.320 0.000 0.000 0.219 108 A C 2.341 179.927 177.584 0.004 0.000 1.163 108 A CA 1.626 53.666 52.037 0.005 0.000 0.646 108 A CB -0.567 18.435 19.000 0.004 0.000 0.806 108 A HN 0.567 nan 8.150 nan 0.000 0.448 109 A N -1.440 121.382 122.820 0.004 0.000 2.066 109 A HA 0.376 4.696 4.320 0.000 0.000 0.218 109 A C 1.622 179.208 177.584 0.003 0.000 1.157 109 A CA 1.440 53.479 52.037 0.003 0.000 0.670 109 A CB -0.662 18.340 19.000 0.004 0.000 0.804 109 A HN 1.881 nan 8.150 nan 0.000 0.453 110 G N -1.587 107.216 108.800 0.004 0.000 2.468 110 G HA2 -0.066 3.894 3.960 0.000 0.000 0.143 110 G HA3 -0.066 3.894 3.960 0.000 0.000 0.143 110 G C -0.273 174.629 174.900 0.004 0.000 1.065 110 G CA -0.028 45.074 45.100 0.004 0.000 0.776 110 G HN 0.283 nan 8.290 nan 0.000 0.486 111 M N -0.052 119.551 119.600 0.006 0.000 2.598 111 M HA 0.351 4.831 4.480 0.000 0.000 0.317 111 M C 0.414 176.718 176.300 0.007 0.000 1.179 111 M CA -0.761 54.543 55.300 0.006 0.000 0.936 111 M CB 1.793 34.397 32.600 0.006 0.000 1.713 111 M HN 0.220 nan 8.290 nan 0.000 0.460 112 N N 2.016 120.721 118.700 0.007 0.000 2.431 112 N HA 0.100 4.840 4.740 0.000 0.000 0.265 112 N C -1.987 173.529 175.510 0.009 0.000 1.184 112 N CA -1.326 51.729 53.050 0.008 0.000 0.943 112 N CB 0.957 39.448 38.487 0.007 0.000 1.080 112 N HN 0.275 nan 8.380 nan 0.000 0.477 113 P HA -0.182 nan 4.420 nan 0.000 0.216 113 P C 1.372 178.679 177.300 0.012 0.000 1.150 113 P CA 1.062 64.169 63.100 0.013 0.000 0.837 113 P CB 0.202 31.912 31.700 0.016 0.000 0.786 114 M N -0.703 118.904 119.600 0.011 0.000 2.229 114 M HA -0.121 4.359 4.480 0.000 0.000 0.264 114 M C 1.128 177.433 176.300 0.008 0.000 1.063 114 M CA 1.657 56.963 55.300 0.010 0.000 1.114 114 M CB -1.342 31.264 32.600 0.010 0.000 1.387 114 M HN -0.055 nan 8.290 nan 0.000 0.420 115 D N -0.027 120.378 120.400 0.007 0.000 2.194 115 D HA -0.006 4.634 4.640 0.000 0.000 0.204 115 D C 2.177 178.481 176.300 0.006 0.000 0.964 115 D CA 0.771 54.775 54.000 0.006 0.000 0.846 115 D CB -0.032 40.771 40.800 0.006 0.000 0.962 115 D HN 0.316 nan 8.370 nan 0.000 0.490 116 L N 0.626 121.854 121.223 0.008 0.000 2.109 116 L HA -0.102 4.238 4.340 0.000 0.000 0.207 116 L C 2.464 179.338 176.870 0.008 0.000 1.086 116 L CA 0.920 55.765 54.840 0.008 0.000 0.760 116 L CB -0.188 41.876 42.059 0.009 0.000 0.910 116 L HN -0.045 nan 8.230 nan 0.000 0.437 117 K N 0.543 120.948 120.400 0.008 0.000 2.002 117 K HA -0.188 4.132 4.320 0.000 0.000 0.209 117 K C 2.278 178.881 176.600 0.005 0.000 1.048 117 K CA 1.389 57.681 56.287 0.007 0.000 0.930 117 K CB 0.014 32.519 32.500 0.008 0.000 0.714 117 K HN 0.184 nan 8.250 nan 0.000 0.438 118 R N -0.394 120.108 120.500 0.004 0.000 2.120 118 R HA -0.090 4.250 4.340 0.000 0.000 0.234 118 R C 2.430 178.731 176.300 0.002 0.000 1.123 118 R CA 1.229 57.331 56.100 0.002 0.000 0.975 118 R CB -0.419 29.882 30.300 0.003 0.000 0.866 118 R HN 0.386 nan 8.270 nan 0.000 0.446 119 G N 1.091 109.894 108.800 0.004 0.000 2.402 119 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 119 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 119 G C 1.426 176.329 174.900 0.004 0.000 1.162 119 G CA 0.538 45.640 45.100 0.004 0.000 0.777 119 G HN 0.148 nan 8.290 nan 0.000 0.539 120 I N 0.878 121.450 120.570 0.005 0.000 2.142 120 I HA -0.124 4.046 4.170 0.000 0.000 0.240 120 I C 2.306 178.424 176.117 0.002 0.000 1.078 120 I CA 1.255 62.558 61.300 0.005 0.000 1.343 120 I CB -0.164 37.840 38.000 0.007 0.000 1.046 120 I HN 0.030 nan 8.210 nan 0.000 0.405 121 D N 0.698 121.098 120.400 -0.001 0.000 2.178 121 D HA -0.200 4.440 4.640 0.000 0.000 0.201 121 D C 2.082 178.379 176.300 -0.006 0.000 0.980 121 D CA 1.138 55.134 54.000 -0.006 0.000 0.842 121 D CB -0.154 40.641 40.800 -0.008 0.000 0.948 121 D HN 0.283 nan 8.370 nan 0.000 0.472 122 K N 0.542 120.941 120.400 -0.002 0.000 2.103 122 K HA -0.031 4.289 4.320 0.000 0.000 0.204 122 K C 1.999 178.600 176.600 0.000 0.000 1.052 122 K CA 0.948 57.234 56.287 -0.001 0.000 0.945 122 K CB 0.059 32.559 32.500 0.000 0.000 0.722 122 K HN -0.019 nan 8.250 nan 0.000 0.443 123 A N 0.602 123.423 122.820 0.002 0.000 1.933 123 A HA -0.100 4.220 4.320 0.000 0.000 0.218 123 A C 2.167 179.753 177.584 0.004 0.000 1.175 123 A CA 1.409 53.448 52.037 0.004 0.000 0.628 123 A CB -0.451 18.553 19.000 0.006 0.000 0.814 123 A HN 0.164 nan 8.150 nan 0.000 0.444 124 V N -0.416 119.498 119.914 0.001 0.000 2.323 124 V HA -0.184 3.936 4.120 0.000 0.000 0.244 124 V C 2.722 178.814 176.094 -0.004 0.000 1.041 124 V CA 2.370 64.669 62.300 -0.001 0.000 1.025 124 V CB -1.169 30.651 31.823 -0.006 0.000 0.656 124 V HN 0.601 nan 8.190 nan 0.000 0.451 125 T N 0.606 115.156 114.554 -0.007 0.000 2.803 125 T HA -0.171 4.179 4.350 0.000 0.000 0.269 125 T C 1.955 176.653 174.700 -0.002 0.000 1.052 125 T CA 1.574 63.669 62.100 -0.007 0.000 1.136 125 T CB -0.370 68.493 68.868 -0.008 0.000 0.864 125 T HN 0.553 nan 8.240 nan 0.000 0.467 126 A N 1.063 123.883 122.820 0.001 0.000 1.970 126 A HA 0.399 4.719 4.320 0.000 0.000 0.216 126 A C 2.589 180.177 177.584 0.006 0.000 1.170 126 A CA 1.340 53.379 52.037 0.004 0.000 0.645 126 A CB -0.806 18.197 19.000 0.004 0.000 0.816 126 A HN 0.492 nan 8.150 nan 0.000 0.447 127 A N -0.506 122.317 122.820 0.006 0.000 1.929 127 A HA 0.081 4.401 4.320 0.000 0.000 0.216 127 A C 2.141 179.731 177.584 0.010 0.000 1.176 127 A CA 1.527 53.570 52.037 0.010 0.000 0.628 127 A CB -0.735 18.272 19.000 0.011 0.000 0.816 127 A HN 0.324 nan 8.150 nan 0.000 0.444 128 V N -0.032 119.886 119.914 0.006 0.000 2.407 128 V HA -0.206 3.914 4.120 0.000 0.000 0.248 128 V C 2.569 178.668 176.094 0.008 0.000 1.055 128 V CA 2.322 64.626 62.300 0.006 0.000 1.049 128 V CB -0.611 31.212 31.823 -0.000 0.000 0.662 128 V HN 0.600 nan 8.190 nan 0.000 0.455 129 E N 0.338 120.542 120.200 0.006 0.000 2.106 129 E HA -0.207 4.143 4.350 0.000 0.000 0.192 129 E C 2.123 178.729 176.600 0.009 0.000 0.984 129 E CA 1.259 57.663 56.400 0.007 0.000 0.806 129 E CB -0.170 29.533 29.700 0.005 0.000 0.750 129 E HN 0.606 nan 8.360 nan 0.000 0.458 130 E N -0.681 119.525 120.200 0.010 0.000 2.208 130 E HA -0.078 4.272 4.350 0.000 0.000 0.193 130 E C 1.735 178.344 176.600 0.015 0.000 0.988 130 E CA 0.417 56.825 56.400 0.013 0.000 0.828 130 E CB -0.181 29.527 29.700 0.013 0.000 0.763 130 E HN 0.211 nan 8.360 nan 0.000 0.478 131 L N 0.679 121.911 121.223 0.015 0.000 2.109 131 L HA -0.056 4.284 4.340 0.000 0.000 0.207 131 L C 1.829 178.709 176.870 0.017 0.000 1.086 131 L CA 1.621 56.472 54.840 0.018 0.000 0.760 131 L CB -0.155 41.915 42.059 0.019 0.000 0.910 131 L HN -0.008 nan 8.230 nan 0.000 0.437 132 K N -0.951 119.458 120.400 0.015 0.000 2.147 132 K HA -0.111 4.209 4.320 0.000 0.000 0.205 132 K C 1.998 178.606 176.600 0.014 0.000 1.049 132 K CA 1.188 57.483 56.287 0.014 0.000 0.936 132 K CB -0.260 32.247 32.500 0.012 0.000 0.722 132 K HN 0.403 nan 8.250 nan 0.000 0.446 133 A N 0.995 123.823 122.820 0.013 0.000 1.968 133 A HA -0.045 4.275 4.320 0.000 0.000 0.217 133 A C 1.929 179.522 177.584 0.016 0.000 1.169 133 A CA 0.816 52.861 52.037 0.013 0.000 0.638 133 A CB -0.259 18.749 19.000 0.013 0.000 0.812 133 A HN 0.211 nan 8.150 nan 0.000 0.446 134 L N -0.476 120.758 121.223 0.018 0.000 2.492 134 L HA 0.070 4.410 4.340 0.000 0.000 0.223 134 L C 1.092 177.974 176.870 0.021 0.000 1.132 134 L CA 0.076 54.928 54.840 0.021 0.000 0.850 134 L CB 0.021 42.095 42.059 0.024 0.000 0.966 134 L HN 0.353 nan 8.230 nan 0.000 0.454 135 S N -0.307 115.404 115.700 0.018 0.000 2.549 135 S HA 0.186 4.656 4.470 0.000 0.000 0.279 135 S C -0.194 174.415 174.600 0.016 0.000 1.321 135 S CA -0.487 57.723 58.200 0.018 0.000 1.054 135 S CB 0.912 64.122 63.200 0.016 0.000 0.899 135 S HN 0.001 nan 8.310 nan 0.000 0.497 136 V N 8.575 128.498 119.914 0.016 0.000 2.311 136 V HA 0.351 4.471 4.120 0.000 0.000 0.275 136 V C -2.096 174.005 176.094 0.012 0.000 1.022 136 V CA -1.781 60.527 62.300 0.014 0.000 0.830 136 V CB 0.786 32.618 31.823 0.015 0.000 1.012 136 V HN 0.745 nan 8.190 nan 0.000 0.452 137 P HA 0.201 nan 4.420 nan 0.000 0.272 137 P C -0.589 176.715 177.300 0.007 0.000 1.223 137 P CA -0.365 62.740 63.100 0.009 0.000 0.784 137 P CB 0.498 32.202 31.700 0.007 0.000 0.923 138 C N 2.339 121.643 119.300 0.006 0.000 2.250 138 C HA 0.304 4.764 4.460 0.000 0.000 0.319 138 C C 1.612 176.604 174.990 0.002 0.000 1.124 138 C CA 0.268 59.288 59.018 0.004 0.000 1.527 138 C CB -0.727 27.016 27.740 0.004 0.000 2.001 138 C HN 0.590 nan 8.230 nan 0.000 0.435 139 S N 1.398 117.100 115.700 0.002 0.000 2.431 139 S HA 0.024 4.494 4.470 0.000 0.000 0.210 139 S C 0.637 175.237 174.600 -0.000 0.000 1.013 139 S CA 0.278 58.479 58.200 0.001 0.000 0.920 139 S CB -0.136 63.065 63.200 0.001 0.000 0.882 139 S HN 0.919 nan 8.310 nan 0.000 0.567 140 D N 1.939 122.339 120.400 0.000 0.000 2.362 140 D HA 0.069 4.709 4.640 0.000 0.000 0.242 140 D C 0.712 177.011 176.300 -0.001 0.000 1.132 140 D CA 0.154 54.154 54.000 -0.001 0.000 0.907 140 D CB 0.844 41.644 40.800 0.000 0.000 1.195 140 D HN 0.274 nan 8.370 nan 0.000 0.429 141 S N 0.126 115.825 115.700 -0.002 0.000 2.603 141 S HA -0.118 4.352 4.470 0.000 0.000 0.229 141 S C 1.364 175.963 174.600 -0.002 0.000 0.972 141 S CA 0.310 58.509 58.200 -0.003 0.000 0.935 141 S CB -0.190 63.008 63.200 -0.004 0.000 0.769 141 S HN 0.584 nan 8.310 nan 0.000 0.536 142 K N 1.002 121.401 120.400 -0.001 0.000 2.166 142 K HA 0.304 4.624 4.320 0.000 0.000 0.201 142 K C 2.131 178.732 176.600 0.000 0.000 1.052 142 K CA 0.743 57.029 56.287 -0.000 0.000 0.969 142 K CB -0.320 32.181 32.500 0.000 0.000 0.761 142 K HN 0.407 nan 8.250 nan 0.000 0.459 143 A N 0.709 123.530 122.820 0.001 0.000 2.072 143 A HA 0.043 4.363 4.320 0.000 0.000 0.216 143 A C 1.834 179.419 177.584 0.002 0.000 1.156 143 A CA 0.590 52.629 52.037 0.002 0.000 0.701 143 A CB -0.316 18.686 19.000 0.003 0.000 0.816 143 A HN 0.252 nan 8.150 nan 0.000 0.458 144 I N -0.317 120.253 120.570 0.000 0.000 2.439 144 I HA -0.216 3.954 4.170 0.000 0.000 0.251 144 I C 2.836 178.953 176.117 -0.000 0.000 1.139 144 I CA 0.934 62.234 61.300 -0.000 0.000 1.438 144 I CB -0.142 37.857 38.000 -0.003 0.000 1.085 144 I HN 0.337 nan 8.210 nan 0.000 0.427 145 A N 0.035 122.854 122.820 -0.001 0.000 1.969 145 A HA -0.217 4.103 4.320 0.000 0.000 0.218 145 A C 2.242 179.826 177.584 0.000 0.000 1.169 145 A CA 1.281 53.318 52.037 -0.001 0.000 0.635 145 A CB -0.451 18.548 19.000 -0.001 0.000 0.810 145 A HN 0.444 nan 8.150 nan 0.000 0.445 146 Q N -0.498 119.302 119.800 0.001 0.000 2.119 146 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 146 Q C 2.083 178.084 176.000 0.002 0.000 0.972 146 Q CA 1.608 57.411 55.803 0.001 0.000 0.847 146 Q CB -0.250 28.489 28.738 0.002 0.000 0.903 146 Q HN 0.537 nan 8.270 nan 0.000 0.433 147 V N -0.064 119.851 119.914 0.003 0.000 2.379 147 V HA -0.128 3.992 4.120 0.000 0.000 0.245 147 V C 2.182 178.279 176.094 0.005 0.000 1.044 147 V CA 1.851 64.153 62.300 0.005 0.000 1.036 147 V CB -0.949 30.877 31.823 0.006 0.000 0.664 147 V HN 0.478 nan 8.190 nan 0.000 0.453 148 G N -0.429 108.373 108.800 0.004 0.000 2.471 148 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 148 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 148 G C 1.621 176.523 174.900 0.003 0.000 1.125 148 G CA 1.408 46.510 45.100 0.005 0.000 0.775 148 G HN 0.487 nan 8.290 nan 0.000 0.548 149 T N 1.268 115.823 114.554 0.001 0.000 2.770 149 T HA 0.024 4.374 4.350 0.000 0.000 0.258 149 T C 2.362 177.061 174.700 -0.001 0.000 1.039 149 T CA 0.781 62.880 62.100 -0.000 0.000 1.143 149 T CB -0.103 68.764 68.868 -0.001 0.000 0.866 149 T HN 0.268 nan 8.240 nan 0.000 0.428 150 I N 1.308 121.877 120.570 -0.001 0.000 2.546 150 I HA -0.046 4.124 4.170 0.000 0.000 0.255 150 I C 2.354 178.470 176.117 -0.003 0.000 1.163 150 I CA 0.634 61.932 61.300 -0.004 0.000 1.457 150 I CB -0.295 37.703 38.000 -0.005 0.000 1.092 150 I HN 0.124 nan 8.210 nan 0.000 0.434 151 S N 0.853 116.554 115.700 0.001 0.000 2.453 151 S HA 0.086 4.556 4.470 0.000 0.000 0.231 151 S C 1.664 176.265 174.600 0.003 0.000 1.005 151 S CA 0.928 59.131 58.200 0.004 0.000 0.949 151 S CB -0.038 63.168 63.200 0.011 0.000 0.774 151 S HN 0.499 nan 8.310 nan 0.000 0.510 152 A N 1.481 124.302 122.820 0.002 0.000 2.708 152 A HA 0.467 4.787 4.320 0.000 0.000 0.293 152 A C 0.430 178.012 177.584 -0.003 0.000 1.303 152 A CA -0.520 51.518 52.037 0.001 0.000 0.949 152 A CB -0.565 18.436 19.000 0.002 0.000 1.121 152 A HN 0.311 nan 8.150 nan 0.000 0.542 153 N N 0.206 118.903 118.700 -0.005 0.000 2.681 153 N HA -0.204 4.536 4.740 0.000 0.000 0.259 153 N C 0.199 175.705 175.510 -0.007 0.000 1.066 153 N CA 1.032 54.077 53.050 -0.008 0.000 0.717 153 N CB -1.875 36.607 38.487 -0.008 0.000 0.885 153 N HN 0.551 nan 8.380 nan 0.000 0.547 154 S N -1.109 114.587 115.700 -0.007 0.000 3.533 154 S HA -0.238 4.232 4.470 0.000 0.000 0.347 154 S C -0.333 174.263 174.600 -0.005 0.000 1.101 154 S CA 0.974 59.169 58.200 -0.007 0.000 1.009 154 S CB -0.813 62.382 63.200 -0.009 0.000 0.916 154 S HN 0.728 nan 8.310 nan 0.000 0.496 155 D N 0.873 121.270 120.400 -0.004 0.000 2.359 155 D HA 0.264 4.904 4.640 0.000 0.000 0.230 155 D C 0.986 177.285 176.300 -0.003 0.000 1.118 155 D CA -0.342 53.656 54.000 -0.003 0.000 0.844 155 D CB 0.766 41.564 40.800 -0.003 0.000 1.059 155 D HN 0.418 nan 8.370 nan 0.000 0.493 156 E N 1.175 121.373 120.200 -0.003 0.000 2.285 156 E HA -0.061 4.289 4.350 0.000 0.000 0.194 156 E C 1.318 177.917 176.600 -0.002 0.000 0.997 156 E CA 0.692 57.091 56.400 -0.002 0.000 0.845 156 E CB 0.426 30.125 29.700 -0.003 0.000 0.782 156 E HN 0.476 nan 8.360 nan 0.000 0.491 157 T N 0.562 115.114 114.554 -0.002 0.000 2.867 157 T HA -0.090 4.260 4.350 0.000 0.000 0.268 157 T C 2.112 176.811 174.700 -0.002 0.000 1.057 157 T CA 0.716 62.815 62.100 -0.002 0.000 1.136 157 T CB -0.058 68.808 68.868 -0.002 0.000 0.874 157 T HN -0.016 nan 8.240 nan 0.000 0.466 158 V N 1.674 121.588 119.914 -0.001 0.000 2.270 158 V HA -0.030 4.090 4.120 0.000 0.000 0.245 158 V C 2.953 179.047 176.094 -0.000 0.000 1.043 158 V CA 1.944 64.244 62.300 -0.000 0.000 1.014 158 V CB -1.410 30.414 31.823 0.001 0.000 0.645 158 V HN 0.563 nan 8.190 nan 0.000 0.447 159 G N -0.601 108.199 108.800 -0.001 0.000 2.448 159 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 159 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 159 G C 1.643 176.542 174.900 -0.002 0.000 1.127 159 G CA 0.950 46.049 45.100 -0.001 0.000 0.766 159 G HN 0.483 nan 8.290 nan 0.000 0.552 160 K N -0.181 120.218 120.400 -0.002 0.000 2.097 160 K HA 0.122 4.442 4.320 0.000 0.000 0.205 160 K C 2.420 179.018 176.600 -0.004 0.000 1.050 160 K CA 0.521 56.807 56.287 -0.003 0.000 0.938 160 K CB -0.183 32.315 32.500 -0.003 0.000 0.718 160 K HN 0.326 nan 8.250 nan 0.000 0.442 161 L N 0.736 121.957 121.223 -0.004 0.000 2.056 161 L HA -0.145 4.195 4.340 0.000 0.000 0.207 161 L C 2.259 179.126 176.870 -0.006 0.000 1.078 161 L CA 0.935 55.773 54.840 -0.004 0.000 0.749 161 L CB -0.260 41.797 42.059 -0.004 0.000 0.901 161 L HN 0.181 nan 8.230 nan 0.000 0.433 162 I N -0.187 120.380 120.570 -0.005 0.000 2.179 162 I HA -0.281 3.889 4.170 0.000 0.000 0.242 162 I C 2.795 178.907 176.117 -0.008 0.000 1.088 162 I CA 1.228 62.523 61.300 -0.008 0.000 1.357 162 I CB -0.567 37.429 38.000 -0.006 0.000 1.051 162 I HN 0.179 nan 8.210 nan 0.000 0.409 163 A N 0.340 123.156 122.820 -0.006 0.000 1.933 163 A HA -0.226 4.094 4.320 0.000 0.000 0.218 163 A C 2.250 179.830 177.584 -0.007 0.000 1.175 163 A CA 1.729 53.762 52.037 -0.006 0.000 0.628 163 A CB -0.566 18.431 19.000 -0.004 0.000 0.814 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 E N -0.574 119.623 120.200 -0.006 0.000 2.152 164 E HA -0.034 4.316 4.350 0.000 0.000 0.192 164 E C 2.269 178.864 176.600 -0.008 0.000 0.983 164 E CA 0.710 57.106 56.400 -0.007 0.000 0.818 164 E CB -0.189 29.507 29.700 -0.006 0.000 0.758 164 E HN 0.632 nan 8.360 nan 0.000 0.467 165 A N 0.933 123.747 122.820 -0.009 0.000 1.897 165 A HA -0.109 4.211 4.320 0.000 0.000 0.215 165 A C 2.079 179.655 177.584 -0.013 0.000 1.181 165 A CA 1.000 53.030 52.037 -0.012 0.000 0.620 165 A CB -0.276 18.716 19.000 -0.013 0.000 0.821 165 A HN 0.126 nan 8.150 nan 0.000 0.443 166 M N -1.045 118.548 119.600 -0.013 0.000 2.492 166 M HA -0.062 4.418 4.480 0.000 0.000 0.262 166 M C 1.215 177.509 176.300 -0.011 0.000 1.090 166 M CA 1.187 56.479 55.300 -0.013 0.000 1.110 166 M CB -0.300 32.292 32.600 -0.014 0.000 1.407 166 M HN 0.339 nan 8.290 nan 0.000 0.470 167 D N 0.379 120.773 120.400 -0.009 0.000 2.347 167 D HA -0.048 4.592 4.640 0.000 0.000 0.213 167 D C 1.998 178.293 176.300 -0.008 0.000 0.985 167 D CA 0.795 54.790 54.000 -0.008 0.000 0.879 167 D CB 0.432 41.228 40.800 -0.007 0.000 0.919 167 D HN 0.035 nan 8.370 nan 0.000 0.526 168 K N -0.469 119.926 120.400 -0.009 0.000 2.121 168 K HA 0.052 4.372 4.320 0.000 0.000 0.203 168 K C 1.904 178.498 176.600 -0.010 0.000 1.041 168 K CA 0.880 57.161 56.287 -0.009 0.000 0.969 168 K CB 0.038 32.532 32.500 -0.009 0.000 0.799 168 K HN 0.159 nan 8.250 nan 0.000 0.456 169 V N -2.467 117.440 119.914 -0.011 0.000 3.471 169 V HA 0.353 4.473 4.120 0.000 0.000 0.258 169 V C 0.837 176.923 176.094 -0.013 0.000 1.192 169 V CA 0.436 62.728 62.300 -0.012 0.000 1.116 169 V CB -0.288 31.527 31.823 -0.014 0.000 0.792 169 V HN 0.391 nan 8.190 nan 0.000 0.459 170 G N 0.945 109.738 108.800 -0.013 0.000 2.566 170 G HA2 -0.159 3.801 3.960 0.000 0.000 0.599 170 G HA3 -0.159 3.801 3.960 0.000 0.000 0.599 170 G C 0.007 174.898 174.900 -0.015 0.000 1.292 170 G CA 0.002 45.095 45.100 -0.012 0.000 0.922 170 G HN 0.269 nan 8.290 nan 0.000 0.514 171 K N 0.022 120.414 120.400 -0.014 0.000 2.228 171 K HA 0.055 4.375 4.320 0.000 0.000 0.202 171 K C 1.831 178.421 176.600 -0.018 0.000 1.051 171 K CA 1.429 57.706 56.287 -0.015 0.000 0.960 171 K CB 0.071 32.564 32.500 -0.012 0.000 0.743 171 K HN 0.467 nan 8.250 nan 0.000 0.458 172 E N 0.654 120.844 120.200 -0.017 0.000 2.447 172 E HA 0.024 4.374 4.350 0.000 0.000 0.195 172 E C 1.012 177.600 176.600 -0.020 0.000 1.028 172 E CA 0.077 56.466 56.400 -0.018 0.000 0.876 172 E CB 0.209 29.900 29.700 -0.015 0.000 0.885 172 E HN 0.237 nan 8.360 nan 0.000 0.500 173 G N 1.311 110.099 108.800 -0.020 0.000 2.664 173 G HA2 0.214 4.174 3.960 0.000 0.000 0.242 173 G HA3 0.214 4.174 3.960 0.000 0.000 0.242 173 G C 0.085 174.969 174.900 -0.026 0.000 1.225 173 G CA -0.434 44.654 45.100 -0.020 0.000 0.849 173 G HN -0.044 nan 8.290 nan 0.000 0.581 174 V N 1.177 121.076 119.914 -0.025 0.000 2.383 174 V HA 0.390 4.510 4.120 0.000 0.000 0.275 174 V C 0.148 176.222 176.094 -0.032 0.000 1.036 174 V CA -0.212 62.069 62.300 -0.032 0.000 0.889 174 V CB 0.823 32.630 31.823 -0.027 0.000 0.985 174 V HN 0.482 nan 8.190 nan 0.000 0.459 175 I N 4.225 124.770 120.570 -0.041 0.000 2.436 175 I HA 0.604 4.774 4.170 0.000 0.000 0.289 175 I C -0.057 176.037 176.117 -0.038 0.000 1.010 175 I CA -0.105 61.174 61.300 -0.036 0.000 1.098 175 I CB 2.262 40.240 38.000 -0.037 0.000 1.266 175 I HN 0.563 nan 8.210 nan 0.000 0.434 176 T N 4.543 119.081 114.554 -0.027 0.000 2.900 176 T HA 0.594 4.944 4.350 0.000 0.000 0.295 176 T C -0.606 174.086 174.700 -0.013 0.000 1.044 176 T CA -0.655 61.433 62.100 -0.021 0.000 0.995 176 T CB 2.500 71.355 68.868 -0.022 0.000 1.072 176 T HN 0.160 nan 8.240 nan 0.000 0.473 177 V N 2.886 122.796 119.914 -0.006 0.000 2.459 177 V HA 0.604 4.724 4.120 0.000 0.000 0.295 177 V C -0.159 175.934 176.094 -0.002 0.000 1.029 177 V CA -0.629 61.670 62.300 -0.002 0.000 0.874 177 V CB 1.523 33.349 31.823 0.005 0.000 0.985 177 V HN 1.032 nan 8.190 nan 0.000 0.438 178 E N 2.514 122.712 120.200 -0.004 0.000 2.445 178 E HA 0.497 4.847 4.350 0.000 0.000 0.273 178 E C -1.506 175.092 176.600 -0.005 0.000 0.961 178 E CA -1.126 55.272 56.400 -0.004 0.000 0.807 178 E CB 1.457 31.153 29.700 -0.008 0.000 1.362 178 E HN 0.451 nan 8.360 nan 0.000 0.453 179 D N 0.591 120.988 120.400 -0.005 0.000 2.443 179 D HA 0.149 4.789 4.640 0.000 0.000 0.239 179 D C 0.177 176.473 176.300 -0.006 0.000 1.136 179 D CA 0.550 54.547 54.000 -0.005 0.000 0.879 179 D CB 1.056 41.853 40.800 -0.006 0.000 1.195 179 D HN 0.536 nan 8.370 nan 0.000 0.443 180 G N -0.147 108.650 108.800 -0.005 0.000 2.537 180 G HA2 0.276 4.236 3.960 0.000 0.000 0.273 180 G HA3 0.276 4.236 3.960 0.000 0.000 0.273 180 G C 1.065 175.962 174.900 -0.006 0.000 1.189 180 G CA -0.228 44.869 45.100 -0.006 0.000 0.881 180 G HN 0.454 nan 8.290 nan 0.000 0.535 181 T N -2.317 112.233 114.554 -0.006 0.000 3.031 181 T HA 0.411 4.761 4.350 0.000 0.000 0.254 181 T C 1.274 175.971 174.700 -0.005 0.000 1.060 181 T CA 1.125 63.221 62.100 -0.006 0.000 1.135 181 T CB 0.248 69.112 68.868 -0.006 0.000 0.896 181 T HN 0.998 nan 8.240 nan 0.000 0.472 182 G N 0.830 109.627 108.800 -0.005 0.000 3.319 182 G HA2 0.457 4.417 3.960 0.000 0.000 0.158 182 G HA3 0.457 4.417 3.960 0.000 0.000 0.158 182 G C -0.218 174.680 174.900 -0.004 0.000 1.205 182 G CA -0.011 45.086 45.100 -0.004 0.000 1.252 182 G HN 0.252 nan 8.290 nan 0.000 0.668 183 L N -0.052 121.168 121.223 -0.004 0.000 2.664 183 L HA 0.550 4.890 4.340 0.000 0.000 0.233 183 L C 0.571 177.438 176.870 -0.004 0.000 1.113 183 L CA 0.543 55.380 54.840 -0.004 0.000 0.896 183 L CB 0.179 42.236 42.059 -0.003 0.000 1.163 183 L HN 0.408 nan 8.230 nan 0.000 0.497 184 Q N 0.067 119.865 119.800 -0.004 0.000 2.377 184 Q HA 0.285 4.625 4.340 0.000 0.000 0.271 184 Q C -1.173 174.825 176.000 -0.004 0.000 1.077 184 Q CA -0.882 54.919 55.803 -0.004 0.000 0.820 184 Q CB 1.785 30.520 28.738 -0.004 0.000 1.347 184 Q HN 0.079 nan 8.270 nan 0.000 0.444 185 D N 2.680 123.077 120.400 -0.004 0.000 2.371 185 D HA 0.061 4.701 4.640 0.000 0.000 0.256 185 D C -0.445 175.852 176.300 -0.005 0.000 1.193 185 D CA 0.582 54.580 54.000 -0.004 0.000 0.881 185 D CB 0.833 41.631 40.800 -0.004 0.000 1.143 185 D HN 0.332 nan 8.370 nan 0.000 0.473 186 E N 0.895 121.092 120.200 -0.005 0.000 2.212 186 E HA 0.562 4.912 4.350 0.000 0.000 0.270 186 E C -0.716 175.881 176.600 -0.006 0.000 0.956 186 E CA -1.028 55.368 56.400 -0.006 0.000 0.825 186 E CB 2.304 32.000 29.700 -0.006 0.000 1.167 186 E HN 0.111 nan 8.360 nan 0.000 0.400 187 L N 2.723 123.942 121.223 -0.007 0.000 2.555 187 L HA 0.355 4.695 4.340 0.000 0.000 0.264 187 L C -1.907 174.959 176.870 -0.008 0.000 0.972 187 L CA -0.271 54.565 54.840 -0.007 0.000 0.876 187 L CB 1.294 43.349 42.059 -0.007 0.000 1.216 187 L HN 0.384 nan 8.230 nan 0.000 0.415 188 D N 3.557 123.952 120.400 -0.008 0.000 2.419 188 D HA 0.560 5.200 4.640 0.000 0.000 0.234 188 D C -0.879 175.416 176.300 -0.009 0.000 1.014 188 D CA -0.290 53.705 54.000 -0.008 0.000 0.919 188 D CB 2.957 43.752 40.800 -0.009 0.000 1.366 188 D HN 0.201 nan 8.370 nan 0.000 0.490 189 V N 1.472 121.381 119.914 -0.009 0.000 2.313 189 V HA 0.314 4.434 4.120 0.000 0.000 0.278 189 V C 0.310 176.399 176.094 -0.008 0.000 1.017 189 V CA -0.706 61.589 62.300 -0.009 0.000 0.823 189 V CB 1.129 32.947 31.823 -0.008 0.000 1.010 189 V HN 0.419 nan 8.190 nan 0.000 0.443 190 V N 1.617 121.526 119.914 -0.009 0.000 2.881 190 V HA 0.648 4.768 4.120 0.000 0.000 0.316 190 V C 0.078 176.168 176.094 -0.006 0.000 1.070 190 V CA -0.988 61.307 62.300 -0.008 0.000 0.976 190 V CB 1.935 33.752 31.823 -0.010 0.000 1.038 190 V HN 0.678 nan 8.190 nan 0.000 0.446 191 E N 2.339 122.536 120.200 -0.005 0.000 2.238 191 E HA 0.491 4.841 4.350 0.000 0.000 0.264 191 E C 0.280 176.880 176.600 0.001 0.000 1.136 191 E CA 0.648 57.047 56.400 -0.002 0.000 0.929 191 E CB 0.728 30.427 29.700 -0.002 0.000 1.010 191 E HN 1.082 nan 8.360 nan 0.000 0.440 192 G N 1.700 110.503 108.800 0.005 0.000 2.721 192 G HA2 0.692 4.652 3.960 0.000 0.000 0.296 192 G HA3 0.692 4.652 3.960 0.000 0.000 0.296 192 G C -1.140 173.774 174.900 0.023 0.000 1.383 192 G CA -0.636 44.471 45.100 0.012 0.000 0.788 192 G HN 0.371 nan 8.290 nan 0.000 0.500 193 M N -0.032 119.591 119.600 0.039 0.000 2.520 193 M HA 0.494 4.974 4.480 0.000 0.000 0.280 193 M C -2.068 174.274 176.300 0.071 0.000 1.232 193 M CA -0.627 54.713 55.300 0.067 0.000 0.892 193 M CB 2.717 35.380 32.600 0.104 0.000 1.728 193 M HN 0.628 nan 8.290 nan 0.000 0.475 194 Q N 3.606 123.445 119.800 0.066 0.000 2.304 194 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 194 Q C -2.108 173.938 176.000 0.076 0.000 1.035 194 Q CA -0.612 55.184 55.803 -0.011 0.000 0.781 194 Q CB 1.978 30.680 28.738 -0.059 0.000 1.261 194 Q HN 0.592 nan 8.270 nan 0.000 0.444 195 F N 0.256 120.198 119.950 -0.014 0.000 2.579 195 F HA 0.546 5.073 4.527 0.000 0.000 0.324 195 F C -0.108 175.687 175.800 -0.010 0.000 1.058 195 F CA -1.151 56.842 58.000 -0.012 0.000 0.944 195 F CB 1.051 40.045 39.000 -0.010 0.000 1.245 195 F HN 0.362 nan 8.300 nan 0.000 0.477 196 D N 0.712 121.210 120.400 0.164 0.000 2.332 196 D HA 0.084 4.724 4.640 0.000 0.000 0.244 196 D C 0.148 176.479 176.300 0.051 0.000 1.136 196 D CA 0.392 54.425 54.000 0.056 0.000 0.884 196 D CB -0.067 40.774 40.800 0.069 0.000 0.906 196 D HN 0.248 nan 8.370 nan 0.000 0.520 197 R N -0.110 120.441 120.500 0.085 0.000 2.573 197 R HA 0.698 5.038 4.340 0.000 0.000 0.272 197 R C 0.697 176.954 176.300 -0.072 0.000 1.009 197 R CA -0.586 55.568 56.100 0.089 0.000 1.059 197 R CB 1.339 31.829 30.300 0.316 0.000 1.112 197 R HN 0.062 nan 8.270 nan 0.000 0.517 198 G N 0.254 109.006 108.800 -0.081 0.000 2.971 198 G HA2 0.425 4.385 3.960 0.000 0.000 0.235 198 G HA3 0.425 4.385 3.960 0.000 0.000 0.235 198 G C -0.920 173.917 174.900 -0.105 0.000 1.351 198 G CA -0.575 44.397 45.100 -0.214 0.000 1.039 198 G HN 0.484 nan 8.290 nan 0.000 0.563 199 Y N -1.379 118.954 120.300 0.054 0.000 2.314 199 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 199 Y C 1.036 177.019 175.900 0.138 0.000 1.266 199 Y CA -1.238 56.917 58.100 0.093 0.000 1.391 199 Y CB 0.691 39.248 38.460 0.160 0.000 1.306 199 Y HN 0.179 nan 8.280 nan 0.000 0.558 200 L N 0.792 122.284 121.223 0.448 0.000 2.590 200 L HA 0.233 4.573 4.340 0.000 0.000 0.227 200 L C 0.430 177.536 176.870 0.392 0.000 1.099 200 L CA 0.468 55.521 54.840 0.356 0.000 0.872 200 L CB 0.351 42.560 42.059 0.250 0.000 1.088 200 L HN 0.740 nan 8.230 nan 0.000 0.479 201 S N -0.260 115.739 115.700 0.499 0.000 2.614 201 S HA 0.385 4.855 4.470 0.000 0.000 0.275 201 S C -2.465 172.163 174.600 0.047 0.000 1.161 201 S CA -1.029 57.319 58.200 0.247 0.000 0.969 201 S CB 1.599 64.814 63.200 0.025 0.000 1.059 201 S HN -0.172 nan 8.310 nan 0.000 0.482 202 P HA 0.119 nan 4.420 nan 0.000 0.277 202 P C -0.441 176.688 177.300 -0.284 0.000 1.617 202 P CA 0.306 63.114 63.100 -0.487 0.000 0.829 202 P CB -0.563 31.029 31.700 -0.180 0.000 1.774 203 Y N -2.527 117.550 120.300 -0.372 0.000 2.432 203 Y HA 0.263 4.813 4.550 0.000 0.000 0.252 203 Y C 1.713 177.376 175.900 -0.395 0.000 1.097 203 Y CA -0.018 57.862 58.100 -0.367 0.000 1.250 203 Y CB 0.078 38.294 38.460 -0.408 0.000 1.245 203 Y HN -0.169 nan 8.280 nan 0.000 0.522 204 F N 0.692 120.616 119.950 -0.043 0.000 2.512 204 F HA 0.048 4.575 4.527 0.000 0.000 0.296 204 F C 1.096 176.849 175.800 -0.079 0.000 1.110 204 F CA -0.198 57.781 58.000 -0.035 0.000 1.446 204 F CB -0.569 38.428 39.000 -0.005 0.000 1.092 204 F HN -0.134 nan 8.300 nan 0.000 0.554 205 I N 1.523 122.083 120.570 -0.016 0.000 3.209 205 I HA -0.124 4.046 4.170 0.000 0.000 0.288 205 I C 1.156 177.251 176.117 -0.037 0.000 1.182 205 I CA -0.042 61.226 61.300 -0.054 0.000 1.472 205 I CB -0.291 37.619 38.000 -0.150 0.000 1.515 205 I HN 0.157 nan 8.210 nan 0.000 0.646 206 N N 5.262 123.968 118.700 0.010 0.000 2.446 206 N HA -0.091 4.649 4.740 0.000 0.000 0.179 206 N C 0.224 175.725 175.510 -0.015 0.000 1.054 206 N CA 0.698 53.749 53.050 0.001 0.000 0.905 206 N CB 0.190 38.693 38.487 0.027 0.000 0.973 206 N HN 0.661 nan 8.380 nan 0.000 0.448 207 K N 0.824 121.216 120.400 -0.013 0.000 2.579 207 K HA 0.290 4.610 4.320 0.000 0.000 0.225 207 K C -2.209 174.376 176.600 -0.025 0.000 0.992 207 K CA -1.753 54.523 56.287 -0.018 0.000 1.018 207 K CB 2.190 34.685 32.500 -0.008 0.000 1.249 207 K HN -0.109 nan 8.250 nan 0.000 0.489 208 P HA -0.129 nan 4.420 nan 0.000 0.236 208 P C 0.772 178.052 177.300 -0.034 0.000 1.172 208 P CA 0.659 63.730 63.100 -0.047 0.000 0.759 208 P CB 0.411 32.071 31.700 -0.067 0.000 0.843 209 E N 0.102 120.285 120.200 -0.027 0.000 2.110 209 E HA -0.157 4.193 4.350 0.000 0.000 0.193 209 E C 1.681 178.270 176.600 -0.019 0.000 0.988 209 E CA 2.170 58.557 56.400 -0.023 0.000 0.804 209 E CB -0.658 29.031 29.700 -0.019 0.000 0.745 209 E HN 0.320 nan 8.360 nan 0.000 0.458 210 T N -5.336 109.212 114.554 -0.011 0.000 3.056 210 T HA 0.349 4.699 4.350 0.000 0.000 0.243 210 T C 1.376 176.080 174.700 0.007 0.000 0.995 210 T CA 0.342 62.440 62.100 -0.004 0.000 1.091 210 T CB 0.461 69.335 68.868 0.009 0.000 0.990 210 T HN 0.312 nan 8.240 nan 0.000 0.464 211 G N 1.225 110.034 108.800 0.015 0.000 2.226 211 G HA2 0.371 4.331 3.960 0.000 0.000 0.176 211 G HA3 0.371 4.331 3.960 0.000 0.000 0.176 211 G C -0.041 174.919 174.900 0.100 0.000 1.042 211 G CA -0.225 44.897 45.100 0.038 0.000 0.732 211 G HN 1.139 nan 8.290 nan 0.000 0.494 212 A N -1.293 121.572 122.820 0.075 0.000 2.504 212 A HA 0.974 5.294 4.320 0.000 0.000 0.285 212 A C -0.729 176.904 177.584 0.082 0.000 1.261 212 A CA -0.383 51.721 52.037 0.113 0.000 0.741 212 A CB 1.838 20.886 19.000 0.080 0.000 1.327 212 A HN 1.337 nan 8.150 nan 0.000 0.441 213 V N 1.432 121.402 119.914 0.093 0.000 2.349 213 V HA 0.358 4.478 4.120 0.000 0.000 0.284 213 V C -0.624 175.495 176.094 0.041 0.000 1.014 213 V CA -0.294 62.050 62.300 0.073 0.000 0.826 213 V CB 0.901 32.781 31.823 0.096 0.000 1.009 213 V HN 0.844 nan 8.190 nan 0.000 0.431 214 E N 5.144 125.362 120.200 0.029 0.000 2.174 214 E HA 0.615 4.965 4.350 0.000 0.000 0.282 214 E C -1.111 175.497 176.600 0.013 0.000 0.992 214 E CA -0.433 55.975 56.400 0.014 0.000 0.803 214 E CB 1.920 31.625 29.700 0.009 0.000 1.090 214 E HN 0.531 nan 8.360 nan 0.000 0.396 215 L N 3.443 124.668 121.223 0.004 0.000 2.349 215 L HA 0.305 4.645 4.340 0.000 0.000 0.278 215 L C -0.150 176.711 176.870 -0.015 0.000 0.996 215 L CA -0.839 54.002 54.840 0.002 0.000 0.825 215 L CB 1.448 43.510 42.059 0.004 0.000 1.243 215 L HN 0.375 nan 8.230 nan 0.000 0.412 216 E N 2.352 122.542 120.200 -0.016 0.000 2.105 216 E HA 0.072 4.422 4.350 0.000 0.000 0.285 216 E C 0.245 176.812 176.600 -0.055 0.000 1.055 216 E CA -0.239 56.144 56.400 -0.029 0.000 0.843 216 E CB 1.419 31.108 29.700 -0.018 0.000 1.067 216 E HN 0.598 nan 8.360 nan 0.000 0.398 217 S N 2.906 118.559 115.700 -0.078 0.000 3.436 217 S HA -0.118 4.352 4.470 0.000 0.000 0.393 217 S C -2.385 172.086 174.600 -0.215 0.000 0.914 217 S CA -0.174 57.944 58.200 -0.137 0.000 1.317 217 S CB -0.697 62.426 63.200 -0.129 0.000 0.920 217 S HN 0.349 nan 8.310 nan 0.000 0.564 218 P HA 0.624 nan 4.420 nan 0.000 0.285 218 P C -0.249 176.893 177.300 -0.264 0.000 1.280 218 P CA -0.805 62.195 63.100 -0.167 0.000 0.862 218 P CB 0.509 32.184 31.700 -0.042 0.000 1.153 219 F N -0.050 119.904 119.950 0.006 0.000 2.377 219 F HA 0.485 5.012 4.527 -0.000 0.000 0.328 219 F C 0.729 176.532 175.800 0.006 0.000 1.094 219 F CA -0.295 57.709 58.000 0.006 0.000 1.093 219 F CB 0.726 39.729 39.000 0.006 0.000 1.214 219 F HN -0.000 nan 8.300 nan 0.000 0.518 220 I N 3.552 124.247 120.570 0.209 0.000 2.439 220 I HA 0.255 4.425 4.170 0.000 0.000 0.285 220 I C -1.247 174.925 176.117 0.092 0.000 1.021 220 I CA -0.732 60.638 61.300 0.116 0.000 1.091 220 I CB 1.728 39.776 38.000 0.079 0.000 1.242 220 I HN 0.288 nan 8.210 nan 0.000 0.439 221 L N 8.023 129.284 121.223 0.064 0.000 2.312 221 L HA 0.551 4.891 4.340 0.000 0.000 0.281 221 L C -0.972 175.909 176.870 0.019 0.000 1.070 221 L CA -0.029 54.832 54.840 0.035 0.000 0.805 221 L CB 1.020 43.093 42.059 0.023 0.000 1.174 221 L HN 0.451 nan 8.230 nan 0.000 0.434 222 L N 6.141 127.369 121.223 0.009 0.000 2.353 222 L HA 0.775 5.115 4.340 0.000 0.000 0.270 222 L C -0.489 176.375 176.870 -0.010 0.000 1.003 222 L CA -0.290 54.546 54.840 -0.007 0.000 0.862 222 L CB 1.376 43.428 42.059 -0.010 0.000 1.221 222 L HN 0.734 nan 8.230 nan 0.000 0.430 223 A N 1.206 124.019 122.820 -0.012 0.000 2.353 223 A HA 0.450 4.770 4.320 0.000 0.000 0.299 223 A C -0.602 176.976 177.584 -0.011 0.000 1.089 223 A CA -0.509 51.523 52.037 -0.008 0.000 0.736 223 A CB 1.130 20.129 19.000 -0.002 0.000 1.195 223 A HN 0.648 nan 8.150 nan 0.000 0.447 224 D N 2.382 122.775 120.400 -0.011 0.000 2.934 224 D HA 0.256 4.896 4.640 0.000 0.000 0.237 224 D C 0.220 176.519 176.300 -0.001 0.000 1.158 224 D CA 0.538 54.532 54.000 -0.010 0.000 0.971 224 D CB -0.512 40.281 40.800 -0.011 0.000 1.123 224 D HN 0.586 nan 8.370 nan 0.000 0.467 225 K N -1.027 119.375 120.400 0.003 0.000 2.615 225 K HA 0.410 4.730 4.320 0.000 0.000 0.291 225 K C -0.942 175.666 176.600 0.013 0.000 1.017 225 K CA -1.187 55.105 56.287 0.008 0.000 0.882 225 K CB 1.060 33.564 32.500 0.007 0.000 1.522 225 K HN -0.225 nan 8.250 nan 0.000 0.412 226 K N 0.962 121.372 120.400 0.016 0.000 2.118 226 K HA 0.459 4.779 4.320 0.000 0.000 0.264 226 K C -0.564 176.048 176.600 0.019 0.000 1.000 226 K CA -0.578 55.721 56.287 0.020 0.000 0.929 226 K CB 0.720 33.233 32.500 0.021 0.000 1.021 226 K HN 0.432 nan 8.250 nan 0.000 0.463 227 I N 0.870 121.454 120.570 0.023 0.000 2.439 227 I HA 0.168 4.338 4.170 0.000 0.000 0.285 227 I C 0.165 176.297 176.117 0.025 0.000 1.021 227 I CA -0.231 61.082 61.300 0.023 0.000 1.091 227 I CB 2.013 40.028 38.000 0.025 0.000 1.242 227 I HN 0.534 nan 8.210 nan 0.000 0.439 228 S N 2.837 118.549 115.700 0.020 0.000 2.591 228 S HA 0.210 4.680 4.470 0.000 0.000 0.235 228 S C 0.661 175.270 174.600 0.015 0.000 1.074 228 S CA 0.045 58.256 58.200 0.018 0.000 0.925 228 S CB 0.153 63.361 63.200 0.014 0.000 0.818 228 S HN 0.612 nan 8.310 nan 0.000 0.535 229 N N 1.466 120.174 118.700 0.013 0.000 2.479 229 N HA 0.334 5.074 4.740 0.000 0.000 0.285 229 N C 0.088 175.605 175.510 0.013 0.000 1.075 229 N CA -0.253 52.804 53.050 0.010 0.000 0.967 229 N CB 1.477 39.968 38.487 0.007 0.000 1.137 229 N HN 0.040 nan 8.380 nan 0.000 0.472 230 I N 1.857 122.434 120.570 0.013 0.000 3.428 230 I HA 0.029 4.199 4.170 0.000 0.000 0.286 230 I C 2.237 178.360 176.117 0.010 0.000 1.287 230 I CA 0.425 61.734 61.300 0.015 0.000 1.396 230 I CB -0.131 37.879 38.000 0.017 0.000 1.062 230 I HN 0.488 nan 8.210 nan 0.000 0.471 231 R N 0.708 121.212 120.500 0.007 0.000 2.091 231 R HA -0.230 4.110 4.340 0.000 0.000 0.238 231 R C 1.879 178.180 176.300 0.002 0.000 1.136 231 R CA 1.977 58.079 56.100 0.004 0.000 0.959 231 R CB -0.160 30.141 30.300 0.002 0.000 0.856 231 R HN 0.436 nan 8.270 nan 0.000 0.437 232 E N -0.272 119.930 120.200 0.003 0.000 2.204 232 E HA -0.182 4.168 4.350 0.000 0.000 0.195 232 E C 1.933 178.533 176.600 -0.001 0.000 0.990 232 E CA 1.288 57.688 56.400 0.001 0.000 0.821 232 E CB 0.017 29.719 29.700 0.003 0.000 0.750 232 E HN 0.382 nan 8.360 nan 0.000 0.477 233 M N 0.053 119.654 119.600 0.002 0.000 2.319 233 M HA -0.054 4.426 4.480 0.000 0.000 0.265 233 M C 2.176 178.472 176.300 -0.006 0.000 1.068 233 M CA 0.824 56.124 55.300 0.001 0.000 1.118 233 M CB -0.540 32.065 32.600 0.009 0.000 1.395 233 M HN 0.193 nan 8.290 nan 0.000 0.435 234 L N 0.657 121.878 121.223 -0.004 0.000 2.040 234 L HA -0.255 4.085 4.340 0.000 0.000 0.228 234 L C -0.485 176.376 176.870 -0.015 0.000 1.092 234 L CA 2.130 56.966 54.840 -0.007 0.000 0.805 234 L CB -2.218 39.838 42.059 -0.006 0.000 0.905 234 L HN 0.215 nan 8.230 nan 0.000 0.443 235 P HA -0.070 nan 4.420 nan 0.000 0.237 235 P C 1.088 178.365 177.300 -0.038 0.000 1.178 235 P CA 0.918 64.003 63.100 -0.024 0.000 0.766 235 P CB 0.081 31.768 31.700 -0.021 0.000 0.876 236 V N -5.301 114.589 119.914 -0.040 0.000 3.371 236 V HA 0.178 4.298 4.120 0.000 0.000 0.246 236 V C 1.944 178.001 176.094 -0.062 0.000 1.303 236 V CA 0.061 62.323 62.300 -0.063 0.000 1.156 236 V CB -1.136 30.648 31.823 -0.064 0.000 0.929 236 V HN -0.030 nan 8.190 nan 0.000 0.459 237 L N 0.551 121.754 121.223 -0.033 0.000 2.072 237 L HA 0.032 4.372 4.340 0.000 0.000 0.205 237 L C 2.638 179.498 176.870 -0.015 0.000 1.079 237 L CA 2.079 56.908 54.840 -0.017 0.000 0.752 237 L CB -0.028 42.032 42.059 0.002 0.000 0.906 237 L HN 0.363 nan 8.230 nan 0.000 0.436 238 E N -0.667 119.523 120.200 -0.017 0.000 2.230 238 E HA -0.073 4.277 4.350 0.000 0.000 0.192 238 E C 2.068 178.652 176.600 -0.025 0.000 0.987 238 E CA 0.713 57.105 56.400 -0.013 0.000 0.841 238 E CB -0.004 29.691 29.700 -0.009 0.000 0.783 238 E HN 0.596 nan 8.360 nan 0.000 0.481 239 A N 0.794 123.589 122.820 -0.042 0.000 2.016 239 A HA -0.058 4.262 4.320 0.000 0.000 0.217 239 A C 2.283 179.813 177.584 -0.091 0.000 1.162 239 A CA 0.513 52.515 52.037 -0.059 0.000 0.662 239 A CB -0.323 18.638 19.000 -0.065 0.000 0.812 239 A HN 0.186 nan 8.150 nan 0.000 0.450 240 V N -0.163 119.682 119.914 -0.115 0.000 2.427 240 V HA -0.115 4.005 4.120 0.000 0.000 0.248 240 V C 2.582 178.637 176.094 -0.065 0.000 1.051 240 V CA 1.940 64.133 62.300 -0.179 0.000 1.048 240 V CB -0.460 31.246 31.823 -0.194 0.000 0.666 240 V HN 0.553 nan 8.190 nan 0.000 0.456 241 A N -1.326 121.483 122.820 -0.017 0.000 2.239 241 A HA -0.067 4.253 4.320 0.000 0.000 0.209 241 A C 2.097 179.692 177.584 0.018 0.000 1.171 241 A CA 0.928 52.977 52.037 0.021 0.000 0.768 241 A CB -0.451 18.562 19.000 0.022 0.000 0.790 241 A HN 0.547 nan 8.150 nan 0.000 0.478 242 K N -0.606 119.793 120.400 -0.001 0.000 2.366 242 K HA 0.064 4.384 4.320 0.000 0.000 0.198 242 K C 1.919 178.534 176.600 0.025 0.000 1.044 242 K CA 0.800 57.089 56.287 0.005 0.000 0.973 242 K CB -0.026 32.467 32.500 -0.012 0.000 0.767 242 K HN 0.489 nan 8.250 nan 0.000 0.475 243 A N -0.215 122.632 122.820 0.045 0.000 1.956 243 A HA 0.197 4.517 4.320 0.000 0.000 0.212 243 A C 1.566 179.222 177.584 0.120 0.000 1.188 243 A CA 1.202 53.304 52.037 0.109 0.000 0.675 243 A CB 0.012 19.140 19.000 0.212 0.000 0.845 243 A HN 0.349 nan 8.150 nan 0.000 0.455 244 G N -1.058 107.812 108.800 0.116 0.000 2.194 244 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 244 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 244 G C 0.225 175.195 174.900 0.118 0.000 0.987 244 G CA 0.403 45.560 45.100 0.094 0.000 0.635 244 G HN 0.558 nan 8.290 nan 0.000 0.520 245 K N 2.237 122.758 120.400 0.201 0.000 2.298 245 K HA 0.470 4.790 4.320 0.000 0.000 0.280 245 K C -1.759 174.968 176.600 0.212 0.000 1.032 245 K CA -1.447 54.945 56.287 0.174 0.000 0.958 245 K CB 1.038 33.609 32.500 0.119 0.000 0.978 245 K HN 0.129 nan 8.250 nan 0.000 0.472 246 P HA -0.064 nan 4.420 nan 0.000 0.271 246 P C -1.060 176.342 177.300 0.170 0.000 1.233 246 P CA -0.285 62.883 63.100 0.114 0.000 0.795 246 P CB 0.471 32.206 31.700 0.058 0.000 0.936 247 L N 1.040 122.341 121.223 0.130 0.000 2.436 247 L HA 0.545 4.885 4.340 0.000 0.000 0.268 247 L C -1.453 175.452 176.870 0.058 0.000 0.974 247 L CA -1.000 53.921 54.840 0.136 0.000 0.826 247 L CB 1.651 43.782 42.059 0.121 0.000 1.291 247 L HN 0.152 nan 8.230 nan 0.000 0.406 248 L N 5.663 126.921 121.223 0.058 0.000 2.307 248 L HA 0.640 4.980 4.340 0.000 0.000 0.284 248 L C -1.129 175.753 176.870 0.020 0.000 1.023 248 L CA -0.201 54.645 54.840 0.011 0.000 0.810 248 L CB 1.348 43.423 42.059 0.027 0.000 1.231 248 L HN 0.458 nan 8.230 nan 0.000 0.423 249 I N 7.040 127.602 120.570 -0.014 0.000 2.330 249 I HA 0.313 4.483 4.170 0.000 0.000 0.286 249 I C -0.266 175.860 176.117 0.014 0.000 1.025 249 I CA -0.210 61.091 61.300 0.002 0.000 1.197 249 I CB 0.864 38.861 38.000 -0.006 0.000 1.358 249 I HN 0.533 nan 8.210 nan 0.000 0.467 250 I N 5.790 126.373 120.570 0.022 0.000 2.312 250 I HA 0.657 4.827 4.170 0.000 0.000 0.290 250 I C 0.362 176.475 176.117 -0.006 0.000 1.008 250 I CA -0.222 61.086 61.300 0.013 0.000 1.226 250 I CB 1.457 39.449 38.000 -0.013 0.000 1.371 250 I HN 0.646 nan 8.210 nan 0.000 0.468 251 A N 4.723 127.544 122.820 0.001 0.000 2.552 251 A HA 0.431 4.751 4.320 0.000 0.000 0.288 251 A C 0.683 178.269 177.584 0.004 0.000 1.193 251 A CA -0.547 51.491 52.037 0.000 0.000 0.713 251 A CB 1.348 20.356 19.000 0.013 0.000 1.305 251 A HN 0.713 nan 8.150 nan 0.000 0.424 252 E N -0.495 119.710 120.200 0.009 0.000 2.085 252 E HA -0.147 4.203 4.350 0.000 0.000 0.194 252 E C -0.024 176.596 176.600 0.034 0.000 0.994 252 E CA 1.775 58.187 56.400 0.020 0.000 0.801 252 E CB 0.136 29.849 29.700 0.022 0.000 0.743 252 E HN 0.588 nan 8.360 nan 0.000 0.453 253 D N -2.092 118.329 120.400 0.035 0.000 2.713 253 D HA 0.228 4.868 4.640 0.000 0.000 0.306 253 D C -1.746 174.582 176.300 0.047 0.000 1.299 253 D CA -0.490 53.538 54.000 0.047 0.000 0.823 253 D CB 1.987 42.815 40.800 0.047 0.000 1.353 253 D HN -0.112 nan 8.370 nan 0.000 0.447 254 V N 1.362 121.312 119.914 0.060 0.000 2.638 254 V HA 0.476 4.596 4.120 0.000 0.000 0.306 254 V C -0.313 175.820 176.094 0.065 0.000 1.052 254 V CA -0.637 61.702 62.300 0.064 0.000 0.885 254 V CB 1.958 33.831 31.823 0.083 0.000 0.999 254 V HN 0.418 nan 8.190 nan 0.000 0.424 255 E N 1.673 121.903 120.200 0.050 0.000 2.320 255 E HA 0.597 4.947 4.350 0.000 0.000 0.264 255 E C 0.994 177.612 176.600 0.030 0.000 0.923 255 E CA -0.060 56.363 56.400 0.039 0.000 0.796 255 E CB 2.338 32.056 29.700 0.029 0.000 1.262 255 E HN 0.833 nan 8.360 nan 0.000 0.428 256 G N 1.977 110.790 108.800 0.021 0.000 2.767 256 G HA2 -0.494 3.466 3.960 0.000 0.000 0.360 256 G HA3 -0.494 3.466 3.960 0.000 0.000 0.360 256 G C 1.119 176.021 174.900 0.003 0.000 1.050 256 G CA 1.521 46.626 45.100 0.008 0.000 0.914 256 G HN 0.725 nan 8.290 nan 0.000 0.805 257 E N 1.071 121.274 120.200 0.004 0.000 2.006 257 E HA 0.012 4.362 4.350 0.000 0.000 0.192 257 E C 3.026 179.632 176.600 0.011 0.000 0.993 257 E CA 1.524 57.925 56.400 0.002 0.000 0.808 257 E CB -0.458 29.244 29.700 0.003 0.000 0.764 257 E HN 0.679 nan 8.360 nan 0.000 0.449 258 A N 1.546 124.379 122.820 0.022 0.000 1.997 258 A HA -0.204 4.116 4.320 0.000 0.000 0.221 258 A C 2.238 179.855 177.584 0.056 0.000 1.172 258 A CA 1.517 53.575 52.037 0.036 0.000 0.645 258 A CB -0.703 18.319 19.000 0.037 0.000 0.813 258 A HN 0.443 nan 8.150 nan 0.000 0.454 259 L N -1.202 120.054 121.223 0.056 0.000 2.034 259 L HA 0.003 4.343 4.340 0.000 0.000 0.203 259 L C 2.915 179.804 176.870 0.031 0.000 1.074 259 L CA 1.267 56.156 54.840 0.082 0.000 0.748 259 L CB -0.455 41.651 42.059 0.078 0.000 0.905 259 L HN 0.364 nan 8.230 nan 0.000 0.439 260 A N -0.651 122.160 122.820 -0.016 0.000 1.917 260 A HA -0.240 4.080 4.320 0.000 0.000 0.219 260 A C 2.181 179.728 177.584 -0.062 0.000 1.182 260 A CA 2.514 54.509 52.037 -0.069 0.000 0.633 260 A CB -1.170 17.790 19.000 -0.066 0.000 0.819 260 A HN 0.546 nan 8.150 nan 0.000 0.448 261 T N 0.108 114.650 114.554 -0.020 0.000 2.867 261 T HA 0.012 4.362 4.350 0.000 0.000 0.268 261 T C 1.662 176.369 174.700 0.011 0.000 1.057 261 T CA 1.209 63.304 62.100 -0.009 0.000 1.136 261 T CB -0.256 68.615 68.868 0.005 0.000 0.874 261 T HN 0.358 nan 8.240 nan 0.000 0.466 262 L N 0.531 121.782 121.223 0.047 0.000 2.313 262 L HA 0.041 4.381 4.340 0.000 0.000 0.214 262 L C 2.450 179.348 176.870 0.046 0.000 1.119 262 L CA 0.341 55.250 54.840 0.115 0.000 0.809 262 L CB -0.306 41.893 42.059 0.233 0.000 0.933 262 L HN 0.147 nan 8.230 nan 0.000 0.449 263 V N -0.772 119.080 119.914 -0.103 0.000 2.346 263 V HA -0.165 3.955 4.120 0.000 0.000 0.244 263 V C 2.067 178.050 176.094 -0.184 0.000 1.037 263 V CA 1.135 63.255 62.300 -0.300 0.000 1.029 263 V CB 0.180 31.765 31.823 -0.397 0.000 0.663 263 V HN 0.195 nan 8.190 nan 0.000 0.454 264 V N 0.667 120.508 119.914 -0.122 0.000 3.592 264 V HA 0.037 4.157 4.120 0.000 0.000 0.272 264 V C 0.923 177.000 176.094 -0.029 0.000 1.228 264 V CA 1.022 63.279 62.300 -0.073 0.000 1.173 264 V CB -1.035 30.749 31.823 -0.066 0.000 0.873 264 V HN 0.532 nan 8.190 nan 0.000 0.476 265 N N -0.210 118.482 118.700 -0.013 0.000 2.401 265 N HA 0.103 4.843 4.740 0.000 0.000 0.264 265 N C 1.200 176.739 175.510 0.048 0.000 1.238 265 N CA 0.662 53.725 53.050 0.023 0.000 0.889 265 N CB 0.803 39.314 38.487 0.041 0.000 1.196 265 N HN 0.613 nan 8.380 nan 0.000 0.511 266 T N -4.035 110.533 114.554 0.023 0.000 3.176 266 T HA 0.168 4.518 4.350 0.000 0.000 0.259 266 T C 1.494 176.207 174.700 0.021 0.000 0.978 266 T CA -0.170 61.957 62.100 0.044 0.000 1.050 266 T CB -0.000 68.904 68.868 0.061 0.000 1.136 266 T HN -0.020 nan 8.240 nan 0.000 0.465 267 M N 0.833 120.438 119.600 0.008 0.000 2.562 267 M HA 0.303 4.783 4.480 0.000 0.000 0.257 267 M C 2.388 178.692 176.300 0.007 0.000 1.099 267 M CA 0.624 55.932 55.300 0.013 0.000 1.099 267 M CB 0.012 32.641 32.600 0.047 0.000 1.427 267 M HN 0.183 nan 8.290 nan 0.000 0.489 268 R N -0.037 120.466 120.500 0.005 0.000 2.100 268 R HA 0.042 4.382 4.340 0.000 0.000 0.220 268 R C 0.423 176.728 176.300 0.008 0.000 1.091 268 R CA 1.215 57.317 56.100 0.004 0.000 0.986 268 R CB 0.240 30.540 30.300 0.001 0.000 0.888 268 R HN 0.430 nan 8.270 nan 0.000 0.444 269 G N 1.058 109.866 108.800 0.015 0.000 2.754 269 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 269 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 269 G C -0.533 174.382 174.900 0.024 0.000 1.121 269 G CA -0.168 44.944 45.100 0.019 0.000 0.954 269 G HN 0.240 nan 8.290 nan 0.000 0.511 270 I N -0.469 120.120 120.570 0.032 0.000 2.582 270 I HA 0.613 4.783 4.170 0.000 0.000 0.292 270 I C 1.556 177.703 176.117 0.049 0.000 1.066 270 I CA -0.989 60.332 61.300 0.034 0.000 1.053 270 I CB 1.925 39.942 38.000 0.027 0.000 1.241 270 I HN 0.331 nan 8.210 nan 0.000 0.421 271 V N 2.266 122.210 119.914 0.050 0.000 0.481 271 V HA -0.401 3.719 4.120 0.000 0.000 0.092 271 V C 0.554 176.694 176.094 0.075 0.000 2.400 271 V CA 1.872 64.210 62.300 0.062 0.000 3.646 271 V CB -1.672 30.189 31.823 0.063 0.000 0.927 271 V HN 1.066 nan 8.190 nan 0.000 0.973 272 K N -0.419 120.032 120.400 0.085 0.000 5.707 272 K HA -0.028 4.292 4.320 0.000 0.000 0.660 272 K C -0.872 175.798 176.600 0.117 0.000 1.386 272 K CA 0.668 57.015 56.287 0.100 0.000 1.556 272 K CB -0.720 31.826 32.500 0.076 0.000 1.957 272 K HN 1.033 nan 8.250 nan 0.000 0.357 273 V N 0.944 120.959 119.914 0.168 0.000 3.103 273 V HA 1.009 5.129 4.120 0.000 0.000 0.318 273 V C 0.244 176.364 176.094 0.043 0.000 1.114 273 V CA -0.476 61.904 62.300 0.133 0.000 1.020 273 V CB 1.979 33.899 31.823 0.163 0.000 1.085 273 V HN 0.832 nan 8.190 nan 0.000 0.446 274 A N 0.735 123.411 122.820 -0.240 0.000 2.589 274 A HA 0.967 5.287 4.320 0.000 0.000 0.296 274 A C -0.875 176.375 177.584 -0.557 0.000 1.062 274 A CA -0.125 51.443 52.037 -0.781 0.000 0.686 274 A CB 1.784 20.533 19.000 -0.418 0.000 1.282 274 A HN 2.007 nan 8.150 nan 0.000 0.404 275 A N 0.795 123.191 122.820 -0.706 0.000 2.408 275 A HA 0.794 5.114 4.320 0.000 0.000 0.295 275 A C -0.442 177.085 177.584 -0.095 0.000 1.040 275 A CA -0.004 51.889 52.037 -0.241 0.000 0.707 275 A CB 1.064 20.008 19.000 -0.093 0.000 1.235 275 A HN 2.324 nan 8.150 nan 0.000 0.418 276 V N -0.402 119.518 119.914 0.009 0.000 3.074 276 V HA 0.670 4.790 4.120 0.000 0.000 0.314 276 V C -0.259 175.900 176.094 0.109 0.000 1.117 276 V CA -1.303 61.055 62.300 0.095 0.000 1.014 276 V CB 1.497 33.423 31.823 0.172 0.000 1.057 276 V HN 0.831 nan 8.190 nan 0.000 0.438 277 K N 1.516 121.994 120.400 0.130 0.000 2.258 277 K HA 0.625 4.945 4.320 0.000 0.000 0.264 277 K C 0.290 176.929 176.600 0.064 0.000 1.007 277 K CA 0.304 56.650 56.287 0.098 0.000 0.941 277 K CB 1.070 33.633 32.500 0.105 0.000 0.966 277 K HN 1.087 nan 8.250 nan 0.000 0.480 278 A N 4.091 126.904 122.820 -0.011 0.000 2.401 278 A HA 0.254 4.574 4.320 0.000 0.000 0.259 278 A C -2.126 175.391 177.584 -0.111 0.000 1.103 278 A CA -1.304 50.658 52.037 -0.124 0.000 0.789 278 A CB -0.240 18.705 19.000 -0.091 0.000 1.035 278 A HN 0.434 nan 8.150 nan 0.000 0.491 279 P HA 0.425 nan 4.420 nan 0.000 0.275 279 P C 0.615 177.872 177.300 -0.073 0.000 1.227 279 P CA 1.403 64.432 63.100 -0.119 0.000 0.781 279 P CB 0.846 32.404 31.700 -0.238 0.000 0.906 280 G N 2.117 110.918 108.800 0.002 0.000 2.698 280 G HA2 0.044 4.004 3.960 0.000 0.000 0.225 280 G HA3 0.044 4.004 3.960 0.000 0.000 0.225 280 G C -1.109 173.828 174.900 0.061 0.000 1.345 280 G CA -0.299 44.756 45.100 -0.076 0.000 0.871 280 G HN 0.679 nan 8.290 nan 0.000 0.540 281 F N -2.501 117.456 119.950 0.012 0.000 2.641 281 F HA 0.745 5.272 4.527 0.000 0.000 0.308 281 F C 1.037 176.843 175.800 0.010 0.000 1.105 281 F CA 0.155 58.161 58.000 0.010 0.000 0.964 281 F CB 1.129 40.139 39.000 0.016 0.000 1.294 281 F HN 2.401 nan 8.300 nan 0.000 0.442 282 G N 1.906 110.831 108.800 0.209 0.000 2.595 282 G HA2 -0.348 3.612 3.960 0.000 0.000 0.297 282 G HA3 -0.348 3.612 3.960 0.000 0.000 0.297 282 G C 0.406 175.331 174.900 0.041 0.000 1.181 282 G CA 0.848 46.028 45.100 0.134 0.000 0.963 282 G HN 0.756 nan 8.290 nan 0.000 0.541 283 D N 1.126 121.536 120.400 0.017 0.000 2.271 283 D HA 0.074 4.714 4.640 0.000 0.000 0.206 283 D C 2.565 178.838 176.300 -0.045 0.000 0.967 283 D CA 1.269 55.264 54.000 -0.009 0.000 0.867 283 D CB -0.127 40.674 40.800 0.002 0.000 0.960 283 D HN 0.699 nan 8.370 nan 0.000 0.509 284 R N 0.337 120.780 120.500 -0.096 0.000 2.246 284 R HA 0.182 4.522 4.340 0.000 0.000 0.199 284 R C 2.032 178.259 176.300 -0.122 0.000 0.984 284 R CA 0.222 56.247 56.100 -0.125 0.000 1.015 284 R CB -0.106 30.083 30.300 -0.185 0.000 0.930 284 R HN -0.033 nan 8.270 nan 0.000 0.475 285 R N 1.789 122.226 120.500 -0.106 0.000 2.075 285 R HA -0.046 4.294 4.340 0.000 0.000 0.232 285 R C 1.538 177.799 176.300 -0.064 0.000 1.126 285 R CA 1.605 57.659 56.100 -0.076 0.000 0.963 285 R CB 0.007 30.294 30.300 -0.022 0.000 0.858 285 R HN 0.207 nan 8.270 nan 0.000 0.435 286 K N -0.443 119.929 120.400 -0.046 0.000 2.209 286 K HA -0.106 4.214 4.320 0.000 0.000 0.204 286 K C 1.862 178.434 176.600 -0.045 0.000 1.048 286 K CA 1.353 57.617 56.287 -0.037 0.000 0.940 286 K CB 0.023 32.509 32.500 -0.023 0.000 0.729 286 K HN 0.235 nan 8.250 nan 0.000 0.451 287 A N 0.630 123.417 122.820 -0.054 0.000 1.956 287 A HA 0.045 4.365 4.320 0.000 0.000 0.212 287 A C 1.974 179.518 177.584 -0.067 0.000 1.188 287 A CA 0.433 52.439 52.037 -0.053 0.000 0.675 287 A CB -0.137 18.834 19.000 -0.050 0.000 0.845 287 A HN 0.093 nan 8.150 nan 0.000 0.455 288 M N -0.243 119.305 119.600 -0.087 0.000 2.296 288 M HA -0.024 4.456 4.480 0.000 0.000 0.265 288 M C 1.739 177.963 176.300 -0.128 0.000 1.064 288 M CA 1.037 56.273 55.300 -0.107 0.000 1.109 288 M CB -0.334 32.189 32.600 -0.128 0.000 1.396 288 M HN 0.373 nan 8.290 nan 0.000 0.430 289 L N -0.683 120.470 121.223 -0.117 0.000 2.240 289 L HA -0.166 4.174 4.340 0.000 0.000 0.211 289 L C 2.339 179.164 176.870 -0.076 0.000 1.106 289 L CA 0.901 55.672 54.840 -0.116 0.000 0.793 289 L CB -0.450 41.551 42.059 -0.097 0.000 0.927 289 L HN 0.282 nan 8.230 nan 0.000 0.446 290 Q N 0.341 120.106 119.800 -0.059 0.000 2.297 290 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 290 Q C 1.484 177.462 176.000 -0.037 0.000 0.962 290 Q CA 1.335 57.114 55.803 -0.041 0.000 0.879 290 Q CB 0.033 28.751 28.738 -0.034 0.000 0.947 290 Q HN 0.352 nan 8.270 nan 0.000 0.462 291 D N -0.404 119.969 120.400 -0.046 0.000 2.117 291 D HA -0.117 4.523 4.640 0.000 0.000 0.198 291 D C 1.654 177.937 176.300 -0.029 0.000 0.982 291 D CA 1.183 55.161 54.000 -0.037 0.000 0.828 291 D CB -0.087 40.687 40.800 -0.042 0.000 0.967 291 D HN 0.355 nan 8.370 nan 0.000 0.464 292 I N 0.937 121.480 120.570 -0.045 0.000 2.202 292 I HA -0.218 3.952 4.170 0.000 0.000 0.242 292 I C 2.467 178.577 176.117 -0.012 0.000 1.091 292 I CA 0.894 62.177 61.300 -0.028 0.000 1.368 292 I CB -0.387 37.577 38.000 -0.061 0.000 1.058 292 I HN -0.074 nan 8.210 nan 0.000 0.410 293 A N 1.114 123.922 122.820 -0.019 0.000 1.892 293 A HA -0.246 4.074 4.320 0.000 0.000 0.218 293 A C 2.401 179.985 177.584 -0.000 0.000 1.188 293 A CA 2.824 54.857 52.037 -0.007 0.000 0.631 293 A CB -1.254 17.739 19.000 -0.012 0.000 0.822 293 A HN 0.450 nan 8.150 nan 0.000 0.447 294 T N 0.155 114.706 114.554 -0.005 0.000 2.821 294 T HA -0.064 4.286 4.350 0.000 0.000 0.267 294 T C 1.830 176.531 174.700 0.001 0.000 1.046 294 T CA 1.102 63.200 62.100 -0.002 0.000 1.139 294 T CB -0.270 68.594 68.868 -0.007 0.000 0.871 294 T HN 0.244 nan 8.240 nan 0.000 0.454 295 L N 2.188 123.413 121.223 0.002 0.000 2.017 295 L HA -0.069 4.271 4.340 0.000 0.000 0.208 295 L C 2.537 179.413 176.870 0.010 0.000 1.073 295 L CA 2.407 57.251 54.840 0.007 0.000 0.745 295 L CB -1.463 40.604 42.059 0.012 0.000 0.894 295 L HN 0.471 nan 8.230 nan 0.000 0.432 296 T N -4.002 110.560 114.554 0.014 0.000 3.081 296 T HA 0.208 4.558 4.350 0.000 0.000 0.250 296 T C 1.334 176.046 174.700 0.020 0.000 1.100 296 T CA 0.520 62.631 62.100 0.018 0.000 1.038 296 T CB -0.029 68.855 68.868 0.027 0.000 0.962 296 T HN 0.548 nan 8.240 nan 0.000 0.516 297 G N 0.546 109.357 108.800 0.017 0.000 2.147 297 G HA2 -0.051 3.909 3.960 0.000 0.000 0.244 297 G HA3 -0.051 3.909 3.960 0.000 0.000 0.244 297 G C 0.451 175.368 174.900 0.028 0.000 1.005 297 G CA -0.048 45.064 45.100 0.019 0.000 0.713 297 G HN 1.002 nan 8.290 nan 0.000 0.515 298 G N -1.138 107.679 108.800 0.028 0.000 2.574 298 G HA2 0.891 4.851 3.960 0.000 0.000 0.248 298 G HA3 0.891 4.851 3.960 0.000 0.000 0.248 298 G C 0.096 175.006 174.900 0.016 0.000 1.422 298 G CA 0.584 45.703 45.100 0.031 0.000 1.051 298 G HN 1.406 nan 8.290 nan 0.000 0.560 299 T N -3.004 111.558 114.554 0.012 0.000 2.956 299 T HA 0.485 4.835 4.350 0.000 0.000 0.312 299 T C -0.947 173.752 174.700 -0.001 0.000 1.151 299 T CA -0.611 61.491 62.100 0.003 0.000 1.024 299 T CB 1.639 70.508 68.868 0.003 0.000 1.140 299 T HN 0.422 nan 8.240 nan 0.000 0.473 300 V N 3.043 122.953 119.914 -0.007 0.000 2.408 300 V HA 0.302 4.422 4.120 0.000 0.000 0.267 300 V C 0.217 176.306 176.094 -0.008 0.000 1.047 300 V CA -0.540 61.753 62.300 -0.011 0.000 0.937 300 V CB 0.063 31.875 31.823 -0.017 0.000 0.999 300 V HN 0.782 nan 8.190 nan 0.000 0.472 301 I N 5.733 126.299 120.570 -0.007 0.000 2.278 301 I HA 0.245 4.415 4.170 0.000 0.000 0.296 301 I C 0.661 176.775 176.117 -0.006 0.000 1.121 301 I CA 0.421 61.717 61.300 -0.006 0.000 1.267 301 I CB 0.377 38.374 38.000 -0.006 0.000 1.447 301 I HN 0.704 nan 8.210 nan 0.000 0.509 302 S N 2.966 118.663 115.700 -0.006 0.000 2.578 302 S HA 0.404 4.874 4.470 0.000 0.000 0.301 302 S C 0.527 175.125 174.600 -0.003 0.000 1.091 302 S CA -0.903 57.294 58.200 -0.005 0.000 1.032 302 S CB 1.904 65.100 63.200 -0.007 0.000 1.064 302 S HN 0.579 nan 8.310 nan 0.000 0.508 303 E N 0.375 120.574 120.200 -0.001 0.000 2.478 303 E HA -0.074 4.276 4.350 0.000 0.000 0.198 303 E C 1.101 177.701 176.600 -0.000 0.000 1.046 303 E CA 0.401 56.801 56.400 -0.000 0.000 0.870 303 E CB 0.067 29.768 29.700 0.001 0.000 0.818 303 E HN 0.596 nan 8.360 nan 0.000 0.527 304 E N 0.475 120.674 120.200 -0.001 0.000 2.046 304 E HA -0.127 4.223 4.350 0.000 0.000 0.190 304 E C 2.006 178.605 176.600 -0.002 0.000 0.982 304 E CA 0.885 57.284 56.400 -0.001 0.000 0.800 304 E CB -0.091 29.608 29.700 -0.002 0.000 0.756 304 E HN 0.395 nan 8.360 nan 0.000 0.449 305 I N -0.189 120.380 120.570 -0.003 0.000 3.226 305 I HA 0.108 4.278 4.170 0.000 0.000 0.277 305 I C 1.122 177.238 176.117 -0.002 0.000 1.243 305 I CA 0.604 61.902 61.300 -0.003 0.000 1.459 305 I CB 0.025 38.023 38.000 -0.004 0.000 1.093 305 I HN 0.148 nan 8.210 nan 0.000 0.453 306 G N 1.576 110.375 108.800 -0.002 0.000 2.173 306 G HA2 -0.177 3.783 3.960 0.000 0.000 0.174 306 G HA3 -0.177 3.783 3.960 0.000 0.000 0.174 306 G C -0.092 174.806 174.900 -0.002 0.000 1.025 306 G CA -0.520 44.579 45.100 -0.002 0.000 0.706 306 G HN 0.204 nan 8.290 nan 0.000 0.499 307 M N 0.120 119.718 119.600 -0.003 0.000 2.456 307 M HA 0.617 5.097 4.480 0.000 0.000 0.324 307 M C 0.109 176.407 176.300 -0.003 0.000 1.124 307 M CA -0.637 54.661 55.300 -0.004 0.000 0.959 307 M CB 2.076 34.673 32.600 -0.004 0.000 1.692 307 M HN 0.175 nan 8.290 nan 0.000 0.444 308 E N 1.255 121.452 120.200 -0.004 0.000 2.303 308 E HA 0.409 4.759 4.350 0.000 0.000 0.254 308 E C 0.148 176.745 176.600 -0.005 0.000 0.979 308 E CA -0.712 55.686 56.400 -0.003 0.000 0.843 308 E CB 1.803 31.502 29.700 -0.003 0.000 1.245 308 E HN 0.647 nan 8.360 nan 0.000 0.413 309 L N 0.960 122.180 121.223 -0.004 0.000 2.551 309 L HA -0.088 4.252 4.340 0.000 0.000 0.228 309 L C 1.865 178.730 176.870 -0.009 0.000 1.153 309 L CA 0.701 55.537 54.840 -0.006 0.000 0.851 309 L CB -0.337 41.720 42.059 -0.003 0.000 0.959 309 L HN 0.523 nan 8.230 nan 0.000 0.451 310 E N 0.773 120.968 120.200 -0.008 0.000 1.997 310 E HA -0.112 4.238 4.350 0.000 0.000 0.196 310 E C 0.597 177.189 176.600 -0.013 0.000 0.990 310 E CA 0.917 57.311 56.400 -0.010 0.000 0.845 310 E CB 0.085 29.781 29.700 -0.007 0.000 0.795 310 E HN 0.272 nan 8.360 nan 0.000 0.479 311 K N 0.681 121.075 120.400 -0.011 0.000 2.180 311 K HA 0.362 4.682 4.320 0.000 0.000 0.250 311 K C -1.201 175.391 176.600 -0.013 0.000 1.135 311 K CA -0.292 55.988 56.287 -0.013 0.000 1.037 311 K CB 1.019 33.513 32.500 -0.010 0.000 1.624 311 K HN 0.100 nan 8.250 nan 0.000 0.382 312 A N 1.846 124.656 122.820 -0.018 0.000 2.611 312 A HA 0.242 4.562 4.320 0.000 0.000 0.282 312 A C 0.234 177.801 177.584 -0.029 0.000 1.114 312 A CA -0.861 51.165 52.037 -0.019 0.000 0.800 312 A CB 0.383 19.374 19.000 -0.015 0.000 1.325 312 A HN 0.517 nan 8.150 nan 0.000 0.411 313 T N 0.241 114.777 114.554 -0.029 0.000 2.681 313 T HA 0.316 4.666 4.350 0.000 0.000 0.333 313 T C 1.499 176.162 174.700 -0.061 0.000 1.049 313 T CA 0.158 62.233 62.100 -0.042 0.000 1.002 313 T CB -0.029 68.819 68.868 -0.032 0.000 1.161 313 T HN 0.394 nan 8.240 nan 0.000 0.519 314 L N -0.064 121.109 121.223 -0.083 0.000 2.079 314 L HA -0.066 4.274 4.340 0.000 0.000 0.210 314 L C 3.045 179.855 176.870 -0.099 0.000 1.081 314 L CA 1.678 56.432 54.840 -0.143 0.000 0.752 314 L CB -0.567 41.400 42.059 -0.153 0.000 0.896 314 L HN 0.765 nan 8.230 nan 0.000 0.433 315 E N -0.434 119.748 120.200 -0.029 0.000 2.442 315 E HA -0.141 4.209 4.350 0.000 0.000 0.195 315 E C 1.015 177.633 176.600 0.029 0.000 1.030 315 E CA 0.118 56.532 56.400 0.023 0.000 0.869 315 E CB 0.212 29.929 29.700 0.029 0.000 0.857 315 E HN 0.408 nan 8.360 nan 0.000 0.505 316 D N 0.368 120.772 120.400 0.006 0.000 2.384 316 D HA -0.068 4.572 4.640 0.000 0.000 0.222 316 D C -0.116 176.199 176.300 0.026 0.000 0.976 316 D CA 0.603 54.609 54.000 0.011 0.000 0.915 316 D CB 0.067 40.865 40.800 -0.003 0.000 0.896 316 D HN 0.120 nan 8.370 nan 0.000 0.523 317 L N 0.385 121.633 121.223 0.041 0.000 2.257 317 L HA 0.359 4.699 4.340 0.000 0.000 0.290 317 L C 1.215 178.187 176.870 0.171 0.000 1.044 317 L CA -0.535 54.360 54.840 0.092 0.000 0.810 317 L CB 1.652 43.751 42.059 0.067 0.000 1.193 317 L HN -0.207 nan 8.230 nan 0.000 0.425 318 G N 2.560 111.434 108.800 0.123 0.000 2.432 318 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 318 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 318 G C -0.361 174.602 174.900 0.105 0.000 1.291 318 G CA -0.391 44.768 45.100 0.098 0.000 0.863 318 G HN 0.632 nan 8.290 nan 0.000 0.560 319 Q N 0.555 120.382 119.800 0.045 0.000 2.400 319 Q HA 0.518 4.858 4.340 0.000 0.000 0.255 319 Q C 0.148 176.107 176.000 -0.068 0.000 1.008 319 Q CA -0.467 55.300 55.803 -0.061 0.000 0.841 319 Q CB 1.745 30.435 28.738 -0.081 0.000 1.220 319 Q HN 0.671 nan 8.270 nan 0.000 0.474 320 A N 2.365 125.133 122.820 -0.086 0.000 2.269 320 A HA 0.426 4.746 4.320 0.000 0.000 0.327 320 A C 0.140 177.666 177.584 -0.097 0.000 1.112 320 A CA -0.574 51.424 52.037 -0.064 0.000 0.865 320 A CB 0.855 19.835 19.000 -0.033 0.000 1.227 320 A HN 0.728 nan 8.150 nan 0.000 0.498 321 K N -0.560 119.800 120.400 -0.068 0.000 2.399 321 K HA 0.279 4.599 4.320 0.000 0.000 0.204 321 K C -0.151 176.417 176.600 -0.054 0.000 1.023 321 K CA 0.251 56.495 56.287 -0.071 0.000 1.127 321 K CB 0.370 32.837 32.500 -0.055 0.000 0.856 321 K HN 0.597 nan 8.250 nan 0.000 0.514 322 R N 0.147 120.619 120.500 -0.047 0.000 3.964 322 R HA 0.075 4.415 4.340 0.000 0.000 0.244 322 R C -2.066 174.219 176.300 -0.025 0.000 1.004 322 R CA -0.487 55.593 56.100 -0.034 0.000 1.148 322 R CB 1.151 31.435 30.300 -0.027 0.000 1.234 322 R HN -0.012 nan 8.270 nan 0.000 0.567 323 V N 0.115 120.016 119.914 -0.020 0.000 2.841 323 V HA 0.855 4.975 4.120 0.000 0.000 0.310 323 V C -1.040 175.042 176.094 -0.020 0.000 1.090 323 V CA -0.794 61.496 62.300 -0.018 0.000 0.930 323 V CB 2.169 33.988 31.823 -0.007 0.000 1.014 323 V HN 0.378 nan 8.190 nan 0.000 0.425 324 V N 5.055 124.949 119.914 -0.033 0.000 2.531 324 V HA 0.611 4.731 4.120 0.000 0.000 0.301 324 V C -0.786 175.280 176.094 -0.047 0.000 1.034 324 V CA -0.256 62.029 62.300 -0.026 0.000 0.865 324 V CB 1.705 33.516 31.823 -0.021 0.000 0.995 324 V HN 0.834 nan 8.190 nan 0.000 0.424 325 I N 4.974 125.541 120.570 -0.005 0.000 2.411 325 I HA 0.471 4.641 4.170 0.000 0.000 0.284 325 I C 0.213 176.378 176.117 0.082 0.000 1.012 325 I CA -0.071 61.230 61.300 0.002 0.000 1.119 325 I CB 1.451 39.476 38.000 0.042 0.000 1.261 325 I HN 0.467 nan 8.210 nan 0.000 0.448 326 N N 3.773 122.470 118.700 -0.005 0.000 2.443 326 N HA 0.277 5.017 4.740 0.000 0.000 0.294 326 N C 1.146 176.524 175.510 -0.220 0.000 1.289 326 N CA -0.500 52.551 53.050 0.002 0.000 0.966 326 N CB 0.542 39.008 38.487 -0.035 0.000 1.122 326 N HN 0.457 nan 8.380 nan 0.000 0.569 327 K N -0.301 119.927 120.400 -0.287 0.000 2.209 327 K HA -0.121 4.199 4.320 0.000 0.000 0.204 327 K C -0.564 175.760 176.600 -0.459 0.000 1.048 327 K CA 1.645 57.541 56.287 -0.652 0.000 0.940 327 K CB 0.083 32.448 32.500 -0.226 0.000 0.729 327 K HN 0.617 nan 8.250 nan 0.000 0.451 328 D N -1.760 118.492 120.400 -0.247 0.000 2.615 328 D HA 0.029 4.669 4.640 0.000 0.000 0.274 328 D C -0.955 175.268 176.300 -0.128 0.000 1.512 328 D CA -0.286 53.621 54.000 -0.154 0.000 0.803 328 D CB 0.573 41.321 40.800 -0.087 0.000 1.182 328 D HN -0.085 nan 8.370 nan 0.000 0.473 329 T N -0.066 114.392 114.554 -0.159 0.000 3.135 329 T HA 0.374 4.724 4.350 0.000 0.000 0.357 329 T C -0.483 174.065 174.700 -0.254 0.000 1.112 329 T CA -0.502 61.492 62.100 -0.176 0.000 1.290 329 T CB 1.028 69.831 68.868 -0.107 0.000 1.018 329 T HN -0.141 nan 8.240 nan 0.000 0.527 330 T N 2.978 117.255 114.554 -0.462 0.000 2.749 330 T HA 0.529 4.879 4.350 0.000 0.000 0.295 330 T C 0.264 174.589 174.700 -0.625 0.000 0.936 330 T CA -0.233 61.507 62.100 -0.600 0.000 1.060 330 T CB 1.005 69.323 68.868 -0.917 0.000 0.904 330 T HN 0.594 nan 8.240 nan 0.000 0.500 331 T N 4.306 118.674 114.554 -0.310 0.000 2.881 331 T HA 0.563 4.913 4.350 0.000 0.000 0.291 331 T C -0.167 174.484 174.700 -0.081 0.000 0.990 331 T CA -0.750 61.242 62.100 -0.179 0.000 0.976 331 T CB 0.165 68.961 68.868 -0.120 0.000 0.970 331 T HN 0.455 nan 8.240 nan 0.000 0.438 332 I N 5.189 125.746 120.570 -0.022 0.000 2.638 332 I HA 0.436 4.606 4.170 0.000 0.000 0.286 332 I C -0.032 176.083 176.117 -0.003 0.000 1.088 332 I CA -0.563 60.744 61.300 0.012 0.000 1.397 332 I CB 1.065 39.099 38.000 0.058 0.000 1.414 332 I HN 0.560 nan 8.210 nan 0.000 0.566 333 I N 4.499 125.065 120.570 -0.008 0.000 2.468 333 I HA 0.191 4.361 4.170 0.000 0.000 0.284 333 I C -1.054 175.054 176.117 -0.015 0.000 1.038 333 I CA -0.497 60.796 61.300 -0.013 0.000 1.083 333 I CB 1.582 39.571 38.000 -0.018 0.000 1.223 333 I HN 0.604 nan 8.210 nan 0.000 0.443 334 D N 4.782 125.176 120.400 -0.011 0.000 4.543 334 D HA -0.120 4.520 4.640 0.000 0.000 0.236 334 D C -0.235 176.054 176.300 -0.018 0.000 1.047 334 D CA 1.221 55.213 54.000 -0.014 0.000 1.254 334 D CB 0.158 40.948 40.800 -0.018 0.000 0.762 334 D HN 0.798 nan 8.370 nan 0.000 0.381 335 G N 2.006 110.799 108.800 -0.011 0.000 2.416 335 G HA2 0.504 4.464 3.960 0.000 0.000 0.324 335 G HA3 0.504 4.464 3.960 0.000 0.000 0.324 335 G C 0.711 175.605 174.900 -0.011 0.000 1.194 335 G CA -0.726 44.367 45.100 -0.012 0.000 0.922 335 G HN 0.515 nan 8.290 nan 0.000 0.467 336 V N 2.505 122.410 119.914 -0.016 0.000 3.264 336 V HA 0.141 4.261 4.120 0.000 0.000 0.343 336 V C 1.643 177.737 176.094 0.000 0.000 1.235 336 V CA 0.163 62.457 62.300 -0.010 0.000 1.439 336 V CB -1.252 30.563 31.823 -0.014 0.000 1.119 336 V HN 0.712 nan 8.190 nan 0.000 0.423 337 G N 0.953 109.754 108.800 0.002 0.000 2.406 337 G HA2 0.264 4.224 3.960 0.000 0.000 0.251 337 G HA3 0.264 4.224 3.960 0.000 0.000 0.251 337 G C 0.125 175.027 174.900 0.003 0.000 1.271 337 G CA -0.513 44.590 45.100 0.005 0.000 0.859 337 G HN 0.474 nan 8.290 nan 0.000 0.540 338 E N 2.650 122.852 120.200 0.004 0.000 2.463 338 E HA -0.034 4.316 4.350 0.000 0.000 0.248 338 E C 1.060 177.660 176.600 0.001 0.000 1.106 338 E CA 0.186 56.587 56.400 0.003 0.000 0.946 338 E CB 0.652 30.354 29.700 0.004 0.000 0.971 338 E HN 0.733 nan 8.360 nan 0.000 0.478 339 E N 2.281 122.480 120.200 -0.000 0.000 2.130 339 E HA -0.228 4.122 4.350 0.000 0.000 0.196 339 E C 1.645 178.244 176.600 -0.002 0.000 0.998 339 E CA 1.644 58.043 56.400 -0.001 0.000 0.806 339 E CB -0.009 29.690 29.700 -0.002 0.000 0.738 339 E HN 0.591 nan 8.360 nan 0.000 0.459 340 A N 0.685 123.505 122.820 -0.001 0.000 2.119 340 A HA 0.107 4.427 4.320 0.000 0.000 0.217 340 A C 2.141 179.724 177.584 -0.002 0.000 1.153 340 A CA 1.250 53.286 52.037 -0.002 0.000 0.692 340 A CB -0.154 18.846 19.000 -0.001 0.000 0.799 340 A HN 0.270 nan 8.150 nan 0.000 0.458 341 A N -0.772 122.047 122.820 -0.002 0.000 2.197 341 A HA 0.350 4.670 4.320 0.000 0.000 0.210 341 A C 1.769 179.351 177.584 -0.004 0.000 1.180 341 A CA 0.427 52.463 52.037 -0.002 0.000 0.846 341 A CB -0.234 18.765 19.000 -0.001 0.000 0.884 341 A HN 0.407 nan 8.150 nan 0.000 0.487 342 I N -0.882 119.686 120.570 -0.003 0.000 2.406 342 I HA -0.160 4.010 4.170 0.000 0.000 0.249 342 I C 2.545 178.659 176.117 -0.005 0.000 1.122 342 I CA 1.170 62.468 61.300 -0.004 0.000 1.431 342 I CB -0.073 37.926 38.000 -0.003 0.000 1.087 342 I HN 0.294 nan 8.210 nan 0.000 0.424 343 Q N 1.316 121.114 119.800 -0.005 0.000 2.046 343 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 343 Q C 2.212 178.209 176.000 -0.006 0.000 0.975 343 Q CA 1.988 57.788 55.803 -0.005 0.000 0.836 343 Q CB -0.614 28.121 28.738 -0.004 0.000 0.896 343 Q HN 0.446 nan 8.270 nan 0.000 0.428 344 G N -0.352 108.444 108.800 -0.005 0.000 2.470 344 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 344 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 344 G C 1.527 176.423 174.900 -0.007 0.000 1.121 344 G CA 0.756 45.852 45.100 -0.006 0.000 0.766 344 G HN 0.200 nan 8.290 nan 0.000 0.553 345 R N 0.217 120.712 120.500 -0.008 0.000 2.090 345 R HA 0.073 4.413 4.340 0.000 0.000 0.228 345 R C 2.585 178.878 176.300 -0.011 0.000 1.110 345 R CA 0.966 57.060 56.100 -0.010 0.000 0.973 345 R CB -0.822 29.472 30.300 -0.010 0.000 0.869 345 R HN 0.182 nan 8.270 nan 0.000 0.440 346 V N 0.794 120.701 119.914 -0.010 0.000 2.282 346 V HA -0.288 3.832 4.120 0.000 0.000 0.249 346 V C 2.272 178.359 176.094 -0.011 0.000 1.057 346 V CA 2.180 64.474 62.300 -0.011 0.000 1.032 346 V CB -0.972 30.845 31.823 -0.010 0.000 0.645 346 V HN 0.525 nan 8.190 nan 0.000 0.447 347 A N -1.534 121.280 122.820 -0.010 0.000 2.067 347 A HA -0.209 4.111 4.320 0.000 0.000 0.219 347 A C 2.156 179.734 177.584 -0.010 0.000 1.158 347 A CA 1.437 53.468 52.037 -0.009 0.000 0.661 347 A CB -0.362 18.634 19.000 -0.008 0.000 0.801 347 A HN 0.641 nan 8.150 nan 0.000 0.452 348 Q N -0.858 118.936 119.800 -0.010 0.000 2.245 348 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 348 Q C 1.740 177.732 176.000 -0.013 0.000 0.955 348 Q CA 0.941 56.737 55.803 -0.011 0.000 0.870 348 Q CB -0.072 28.660 28.738 -0.010 0.000 0.945 348 Q HN 0.772 nan 8.270 nan 0.000 0.461 349 I N -0.221 120.340 120.570 -0.015 0.000 2.584 349 I HA -0.152 4.018 4.170 0.000 0.000 0.255 349 I C 2.427 178.533 176.117 -0.019 0.000 1.145 349 I CA 0.566 61.855 61.300 -0.019 0.000 1.462 349 I CB -0.083 37.904 38.000 -0.022 0.000 1.102 349 I HN 0.039 nan 8.210 nan 0.000 0.433 350 R N 1.021 121.511 120.500 -0.016 0.000 2.115 350 R HA -0.155 4.185 4.340 0.000 0.000 0.226 350 R C 2.252 178.544 176.300 -0.013 0.000 1.100 350 R CA 1.177 57.268 56.100 -0.015 0.000 0.980 350 R CB -0.069 30.223 30.300 -0.013 0.000 0.875 350 R HN 0.335 nan 8.270 nan 0.000 0.445 351 Q N -0.275 119.519 119.800 -0.011 0.000 2.369 351 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 351 Q C 1.564 177.559 176.000 -0.010 0.000 0.963 351 Q CA 0.990 56.787 55.803 -0.009 0.000 0.894 351 Q CB 0.339 29.072 28.738 -0.008 0.000 0.965 351 Q HN 0.473 nan 8.270 nan 0.000 0.475 352 Q N -0.401 119.392 119.800 -0.012 0.000 2.354 352 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 352 Q C 1.868 177.861 176.000 -0.013 0.000 0.933 352 Q CA 0.340 56.135 55.803 -0.012 0.000 0.901 352 Q CB 0.329 29.058 28.738 -0.015 0.000 1.007 352 Q HN 0.466 nan 8.270 nan 0.000 0.495 353 I N 1.115 121.676 120.570 -0.016 0.000 2.226 353 I HA -0.277 3.893 4.170 0.000 0.000 0.245 353 I C 2.170 178.281 176.117 -0.011 0.000 1.100 353 I CA 1.103 62.393 61.300 -0.017 0.000 1.374 353 I CB -0.178 37.811 38.000 -0.019 0.000 1.057 353 I HN 0.159 nan 8.210 nan 0.000 0.413 354 E N 1.003 121.198 120.200 -0.009 0.000 2.051 354 E HA -0.184 4.166 4.350 0.000 0.000 0.192 354 E C 0.898 177.496 176.600 -0.003 0.000 0.991 354 E CA 0.959 57.356 56.400 -0.006 0.000 0.799 354 E CB -0.332 29.365 29.700 -0.005 0.000 0.748 354 E HN 0.571 nan 8.360 nan 0.000 0.449 355 E N 0.717 120.915 120.200 -0.004 0.000 2.467 355 E HA 0.282 4.632 4.350 0.000 0.000 0.321 355 E C -0.670 175.931 176.600 0.001 0.000 1.388 355 E CA -0.238 56.161 56.400 -0.001 0.000 1.508 355 E CB 0.016 29.715 29.700 -0.002 0.000 1.250 355 E HN 0.084 nan 8.360 nan 0.000 0.500 356 A N 0.986 123.808 122.820 0.003 0.000 2.500 356 A HA 0.242 4.562 4.320 0.000 0.000 0.288 356 A C 0.118 177.708 177.584 0.010 0.000 1.045 356 A CA -0.883 51.158 52.037 0.008 0.000 0.830 356 A CB 0.942 19.946 19.000 0.007 0.000 1.337 356 A HN 0.217 nan 8.150 nan 0.000 0.400 357 T N -1.090 113.473 114.554 0.014 0.000 3.221 357 T HA 0.556 4.906 4.350 0.000 0.000 0.246 357 T C 0.118 174.832 174.700 0.023 0.000 0.952 357 T CA -0.004 62.105 62.100 0.015 0.000 0.994 357 T CB -0.212 68.663 68.868 0.012 0.000 1.127 357 T HN 0.837 nan 8.240 nan 0.000 0.549 358 S N -0.129 115.589 115.700 0.031 0.000 2.541 358 S HA 0.380 4.850 4.470 0.000 0.000 0.280 358 S C -0.060 174.574 174.600 0.057 0.000 1.112 358 S CA -0.651 57.579 58.200 0.049 0.000 0.925 358 S CB 1.515 64.753 63.200 0.064 0.000 1.067 358 S HN 0.276 nan 8.310 nan 0.000 0.479 359 D N 1.820 122.264 120.400 0.072 0.000 2.363 359 D HA 0.034 4.674 4.640 0.000 0.000 0.220 359 D C 0.629 176.992 176.300 0.106 0.000 0.994 359 D CA 0.818 54.860 54.000 0.071 0.000 0.890 359 D CB 0.145 40.984 40.800 0.065 0.000 0.906 359 D HN 0.654 nan 8.370 nan 0.000 0.530 360 Y N 0.774 121.074 120.300 0.000 0.000 2.535 360 Y HA 0.024 4.574 4.550 -0.000 0.000 0.266 360 Y C 1.570 177.464 175.900 -0.009 0.000 1.088 360 Y CA 0.351 58.450 58.100 -0.001 0.000 1.285 360 Y CB 0.600 39.063 38.460 0.004 0.000 1.166 360 Y HN -0.251 nan 8.280 nan 0.000 0.525 361 D N 0.405 120.869 120.400 0.107 0.000 2.144 361 D HA -0.176 4.464 4.640 0.000 0.000 0.199 361 D C 2.062 178.332 176.300 -0.049 0.000 0.984 361 D CA 1.100 55.116 54.000 0.028 0.000 0.834 361 D CB -0.191 40.636 40.800 0.045 0.000 0.955 361 D HN 0.322 nan 8.370 nan 0.000 0.465 362 R N 0.884 121.359 120.500 -0.042 0.000 2.070 362 R HA -0.133 4.207 4.340 0.000 0.000 0.233 362 R C 2.011 178.257 176.300 -0.090 0.000 1.137 362 R CA 1.376 57.445 56.100 -0.052 0.000 0.945 362 R CB 0.060 30.343 30.300 -0.029 0.000 0.845 362 R HN 0.191 nan 8.270 nan 0.000 0.430 363 E N 0.132 120.251 120.200 -0.135 0.000 2.031 363 E HA -0.161 4.189 4.350 0.000 0.000 0.193 363 E C 1.900 178.385 176.600 -0.192 0.000 0.994 363 E CA 1.009 57.313 56.400 -0.161 0.000 0.800 363 E CB 0.046 29.628 29.700 -0.196 0.000 0.752 363 E HN 0.155 nan 8.360 nan 0.000 0.447 364 K N 0.522 120.746 120.400 -0.293 0.000 2.439 364 K HA -0.022 4.298 4.320 0.000 0.000 0.197 364 K C 1.928 178.436 176.600 -0.153 0.000 1.041 364 K CA 0.514 56.640 56.287 -0.267 0.000 0.970 364 K CB 0.118 32.380 32.500 -0.396 0.000 0.773 364 K HN 0.222 nan 8.250 nan 0.000 0.479 365 L N 0.062 121.213 121.223 -0.119 0.000 2.354 365 L HA -0.003 4.338 4.340 0.000 0.000 0.212 365 L C 2.018 178.850 176.870 -0.065 0.000 1.091 365 L CA 0.553 55.347 54.840 -0.077 0.000 0.828 365 L CB -0.064 41.960 42.059 -0.058 0.000 0.973 365 L HN 0.094 nan 8.230 nan 0.000 0.461 366 Q N -0.037 119.721 119.800 -0.070 0.000 2.425 366 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 366 Q C 0.915 176.883 176.000 -0.052 0.000 0.933 366 Q CA 0.374 56.145 55.803 -0.054 0.000 0.939 366 Q CB 0.368 29.076 28.738 -0.050 0.000 1.044 366 Q HN 0.495 nan 8.270 nan 0.000 0.513 367 E N 0.061 120.221 120.200 -0.066 0.000 2.445 367 E HA 0.032 4.382 4.350 0.000 0.000 0.189 367 E C 1.183 177.759 176.600 -0.041 0.000 1.069 367 E CA -0.037 56.331 56.400 -0.054 0.000 0.871 367 E CB 0.437 30.095 29.700 -0.069 0.000 0.991 367 E HN 0.189 nan 8.360 nan 0.000 0.481 368 R N -0.441 120.034 120.500 -0.042 0.000 2.276 368 R HA 0.021 4.361 4.340 0.000 0.000 0.195 368 R C 2.431 178.717 176.300 -0.024 0.000 0.908 368 R CA 0.760 56.840 56.100 -0.033 0.000 1.083 368 R CB 0.037 30.311 30.300 -0.043 0.000 1.182 368 R HN 0.061 nan 8.270 nan 0.000 0.608 369 V N -0.511 119.388 119.914 -0.026 0.000 2.295 369 V HA -0.075 4.045 4.120 0.000 0.000 0.246 369 V C 2.272 178.357 176.094 -0.015 0.000 1.049 369 V CA 2.011 64.299 62.300 -0.020 0.000 1.024 369 V CB -1.090 30.721 31.823 -0.021 0.000 0.648 369 V HN 0.197 nan 8.190 nan 0.000 0.447 370 A N -0.394 122.416 122.820 -0.016 0.000 2.172 370 A HA -0.041 4.279 4.320 0.000 0.000 0.216 370 A C 2.266 179.846 177.584 -0.006 0.000 1.154 370 A CA 1.444 53.473 52.037 -0.012 0.000 0.701 370 A CB -0.516 18.476 19.000 -0.015 0.000 0.789 370 A HN 0.605 nan 8.150 nan 0.000 0.465 371 K N -1.237 119.161 120.400 -0.003 0.000 2.305 371 K HA 0.104 4.424 4.320 0.000 0.000 0.199 371 K C 1.078 177.684 176.600 0.010 0.000 1.047 371 K CA 0.576 56.869 56.287 0.009 0.000 0.976 371 K CB -0.017 32.494 32.500 0.018 0.000 0.765 371 K HN 0.364 nan 8.250 nan 0.000 0.474 372 L N -0.419 120.804 121.223 0.001 0.000 2.347 372 L HA 0.154 4.494 4.340 0.000 0.000 0.196 372 L C 2.163 179.032 176.870 -0.002 0.000 1.072 372 L CA 1.041 55.881 54.840 0.001 0.000 0.817 372 L CB -0.664 41.392 42.059 -0.004 0.000 1.029 372 L HN -0.048 nan 8.230 nan 0.000 0.478 373 A N -0.228 122.589 122.820 -0.005 0.000 1.902 373 A HA -0.071 4.249 4.320 0.000 0.000 0.217 373 A C 2.253 179.834 177.584 -0.006 0.000 1.181 373 A CA 1.712 53.745 52.037 -0.006 0.000 0.623 373 A CB -1.344 17.651 19.000 -0.008 0.000 0.818 373 A HN 0.419 nan 8.150 nan 0.000 0.443 374 G N -1.376 107.421 108.800 -0.006 0.000 2.534 374 G HA2 0.313 4.273 3.960 0.000 0.000 0.217 374 G HA3 0.313 4.273 3.960 0.000 0.000 0.217 374 G C 1.310 176.207 174.900 -0.006 0.000 1.128 374 G CA 0.830 45.926 45.100 -0.007 0.000 0.784 374 G HN 1.427 nan 8.290 nan 0.000 0.542 375 G N -0.878 107.921 108.800 -0.002 0.000 2.652 375 G HA2 -0.226 3.734 3.960 0.000 0.000 0.318 375 G HA3 -0.226 3.734 3.960 0.000 0.000 0.318 375 G C -0.180 174.718 174.900 -0.003 0.000 1.295 375 G CA 0.619 45.719 45.100 -0.001 0.000 0.999 375 G HN 1.099 nan 8.290 nan 0.000 0.548 376 V N 0.392 120.303 119.914 -0.006 0.000 2.612 376 V HA 0.681 4.801 4.120 0.000 0.000 0.301 376 V C 0.552 176.638 176.094 -0.013 0.000 1.059 376 V CA -0.138 62.156 62.300 -0.011 0.000 0.886 376 V CB 1.301 33.117 31.823 -0.012 0.000 1.007 376 V HN 1.855 nan 8.190 nan 0.000 0.426 377 A N 4.596 127.407 122.820 -0.015 0.000 2.366 377 A HA 0.734 5.054 4.320 0.000 0.000 0.272 377 A C -0.459 177.116 177.584 -0.016 0.000 1.135 377 A CA -0.234 51.794 52.037 -0.015 0.000 0.804 377 A CB 0.697 19.688 19.000 -0.016 0.000 1.064 377 A HN 0.794 nan 8.150 nan 0.000 0.499 378 V N 4.968 124.874 119.914 -0.013 0.000 2.443 378 V HA 0.311 4.431 4.120 0.000 0.000 0.293 378 V C -0.286 175.801 176.094 -0.011 0.000 1.021 378 V CA -0.138 62.155 62.300 -0.013 0.000 0.848 378 V CB 1.183 32.999 31.823 -0.013 0.000 0.998 378 V HN 0.752 nan 8.190 nan 0.000 0.424 379 I N 4.621 125.184 120.570 -0.010 0.000 2.353 379 I HA 0.473 4.643 4.170 0.000 0.000 0.293 379 I C 0.109 176.222 176.117 -0.007 0.000 0.992 379 I CA -0.563 60.732 61.300 -0.008 0.000 1.268 379 I CB 1.351 39.346 38.000 -0.007 0.000 1.387 379 I HN 0.440 nan 8.210 nan 0.000 0.478 380 K N 5.044 125.440 120.400 -0.006 0.000 2.206 380 K HA 0.544 4.864 4.320 0.000 0.000 0.264 380 K C -0.827 175.770 176.600 -0.005 0.000 0.967 380 K CA -0.732 55.551 56.287 -0.006 0.000 0.844 380 K CB 2.324 34.821 32.500 -0.006 0.000 1.099 380 K HN 0.313 nan 8.250 nan 0.000 0.441 381 V N 1.402 121.313 119.914 -0.004 0.000 2.881 381 V HA 0.429 4.549 4.120 0.000 0.000 0.303 381 V C 0.692 176.784 176.094 -0.004 0.000 1.070 381 V CA -0.518 61.780 62.300 -0.003 0.000 1.074 381 V CB 1.349 33.170 31.823 -0.002 0.000 1.012 381 V HN 0.950 nan 8.190 nan 0.000 0.482 382 G N 1.532 110.330 108.800 -0.003 0.000 2.707 382 G HA2 0.811 4.771 3.960 0.000 0.000 0.299 382 G HA3 0.811 4.771 3.960 0.000 0.000 0.299 382 G C -0.929 173.968 174.900 -0.003 0.000 1.442 382 G CA 0.015 45.113 45.100 -0.004 0.000 1.009 382 G HN 1.301 nan 8.290 nan 0.000 0.515 383 A N 0.648 123.466 122.820 -0.004 0.000 2.590 383 A HA 0.892 5.212 4.320 0.000 0.000 0.296 383 A C -0.139 177.443 177.584 -0.004 0.000 1.050 383 A CA -0.014 52.021 52.037 -0.004 0.000 0.697 383 A CB 0.651 19.649 19.000 -0.004 0.000 1.277 383 A HN 2.313 nan 8.150 nan 0.000 0.411 384 A N 0.947 123.765 122.820 -0.004 0.000 2.332 384 A HA 0.724 5.044 4.320 0.000 0.000 0.258 384 A C 1.335 178.917 177.584 -0.004 0.000 1.087 384 A CA 1.052 53.087 52.037 -0.003 0.000 0.802 384 A CB -0.515 18.483 19.000 -0.003 0.000 1.042 384 A HN 2.766 nan 8.150 nan 0.000 0.489 385 T N -2.088 112.464 114.554 -0.004 0.000 4.886 385 T HA -0.305 4.045 4.350 0.000 0.000 0.295 385 T C 0.700 175.398 174.700 -0.004 0.000 1.495 385 T CA 2.208 64.305 62.100 -0.004 0.000 2.670 385 T CB -2.570 66.296 68.868 -0.004 0.000 1.686 385 T HN 1.926 nan 8.240 nan 0.000 0.981 386 E N -0.904 119.294 120.200 -0.004 0.000 4.931 386 E HA -0.386 3.964 4.350 0.000 0.000 0.176 386 E C 1.291 177.888 176.600 -0.005 0.000 1.336 386 E CA 2.695 59.092 56.400 -0.005 0.000 2.234 386 E CB -1.647 28.050 29.700 -0.005 0.000 1.887 386 E HN 0.846 nan 8.360 nan 0.000 0.354 387 V N 0.620 120.531 119.914 -0.005 0.000 2.759 387 V HA -0.165 3.955 4.120 0.000 0.000 0.256 387 V C 1.945 178.036 176.094 -0.005 0.000 1.080 387 V CA 2.298 64.595 62.300 -0.005 0.000 1.101 387 V CB -0.520 31.300 31.823 -0.005 0.000 0.698 387 V HN 0.285 nan 8.190 nan 0.000 0.477 388 E N -0.628 119.569 120.200 -0.005 0.000 2.481 388 E HA 0.008 4.358 4.350 0.000 0.000 0.195 388 E C 1.963 178.561 176.600 -0.004 0.000 1.047 388 E CA 0.278 56.675 56.400 -0.004 0.000 0.867 388 E CB 0.082 29.780 29.700 -0.004 0.000 0.858 388 E HN 0.518 nan 8.360 nan 0.000 0.513 389 M N 0.486 120.083 119.600 -0.004 0.000 2.412 389 M HA -0.027 4.453 4.480 0.000 0.000 0.263 389 M C 1.485 177.783 176.300 -0.004 0.000 1.122 389 M CA 1.032 56.329 55.300 -0.004 0.000 1.179 389 M CB 0.256 32.854 32.600 -0.004 0.000 1.335 389 M HN -0.149 nan 8.290 nan 0.000 0.465 390 K N 0.519 120.916 120.400 -0.005 0.000 2.147 390 K HA -0.141 4.179 4.320 0.000 0.000 0.205 390 K C 1.815 178.412 176.600 -0.005 0.000 1.049 390 K CA 0.991 57.275 56.287 -0.005 0.000 0.936 390 K CB -0.491 32.005 32.500 -0.006 0.000 0.722 390 K HN 0.452 nan 8.250 nan 0.000 0.446 391 E N 1.423 121.620 120.200 -0.005 0.000 2.150 391 E HA -0.153 4.197 4.350 0.000 0.000 0.193 391 E C 1.912 178.509 176.600 -0.004 0.000 0.985 391 E CA 1.009 57.406 56.400 -0.005 0.000 0.814 391 E CB 0.203 29.900 29.700 -0.005 0.000 0.752 391 E HN 0.218 nan 8.360 nan 0.000 0.466 392 K N 0.753 121.151 120.400 -0.003 0.000 2.076 392 K HA -0.107 4.213 4.320 0.000 0.000 0.204 392 K C 2.248 178.848 176.600 -0.000 0.000 1.051 392 K CA 0.941 57.227 56.287 -0.002 0.000 0.949 392 K CB 0.011 32.509 32.500 -0.002 0.000 0.726 392 K HN -0.121 nan 8.250 nan 0.000 0.443 393 K N 0.345 120.745 120.400 -0.000 0.000 2.074 393 K HA -0.160 4.160 4.320 0.000 0.000 0.209 393 K C 1.704 178.307 176.600 0.004 0.000 1.048 393 K CA 1.573 57.861 56.287 0.002 0.000 0.926 393 K CB -0.171 32.329 32.500 0.000 0.000 0.713 393 K HN 0.198 nan 8.250 nan 0.000 0.444 394 A N 0.567 123.388 122.820 0.001 0.000 2.168 394 A HA -0.028 4.292 4.320 0.000 0.000 0.215 394 A C 1.766 179.351 177.584 0.001 0.000 1.152 394 A CA 0.768 52.805 52.037 -0.000 0.000 0.716 394 A CB -0.161 18.836 19.000 -0.006 0.000 0.794 394 A HN 0.290 nan 8.150 nan 0.000 0.465 395 R N -1.285 119.216 120.500 0.003 0.000 2.237 395 R HA 0.115 4.455 4.340 0.000 0.000 0.195 395 R C 1.575 177.880 176.300 0.009 0.000 0.956 395 R CA 0.774 56.876 56.100 0.004 0.000 1.029 395 R CB 0.133 30.434 30.300 0.000 0.000 0.972 395 R HN 0.392 nan 8.270 nan 0.000 0.493 396 V N 0.863 120.784 119.914 0.010 0.000 2.379 396 V HA -0.120 4.000 4.120 0.000 0.000 0.243 396 V C 1.720 177.829 176.094 0.025 0.000 1.035 396 V CA 1.504 63.811 62.300 0.013 0.000 1.035 396 V CB -0.258 31.570 31.823 0.008 0.000 0.673 396 V HN 0.242 nan 8.190 nan 0.000 0.457 397 E N -0.184 120.035 120.200 0.032 0.000 2.401 397 E HA -0.235 4.115 4.350 0.000 0.000 0.199 397 E C 1.640 178.295 176.600 0.093 0.000 1.023 397 E CA 1.170 57.607 56.400 0.062 0.000 0.859 397 E CB -0.012 29.721 29.700 0.055 0.000 0.780 397 E HN 0.633 nan 8.360 nan 0.000 0.523 398 D N -0.406 120.025 120.400 0.052 0.000 2.201 398 D HA 0.027 4.667 4.640 0.000 0.000 0.209 398 D C 1.799 178.133 176.300 0.057 0.000 0.961 398 D CA 0.941 54.967 54.000 0.043 0.000 0.861 398 D CB 0.146 40.953 40.800 0.012 0.000 0.997 398 D HN 0.116 nan 8.370 nan 0.000 0.486 399 A N 0.043 122.887 122.820 0.041 0.000 2.014 399 A HA 0.003 4.323 4.320 0.000 0.000 0.218 399 A C 2.003 179.610 177.584 0.038 0.000 1.163 399 A CA 0.585 52.642 52.037 0.033 0.000 0.652 399 A CB -0.603 18.408 19.000 0.018 0.000 0.808 399 A HN 0.339 nan 8.150 nan 0.000 0.449 400 L N -0.749 120.500 121.223 0.044 0.000 1.955 400 L HA -0.219 4.121 4.340 0.000 0.000 0.213 400 L C 2.454 179.334 176.870 0.016 0.000 1.072 400 L CA 2.265 57.115 54.840 0.017 0.000 0.755 400 L CB -0.684 41.379 42.059 0.005 0.000 0.888 400 L HN 0.515 nan 8.230 nan 0.000 0.432 401 H N -0.695 118.371 119.070 -0.007 0.000 2.390 401 H HA -0.184 4.373 4.556 0.000 0.000 0.298 401 H C 2.014 177.340 175.328 -0.003 0.000 1.106 401 H CA 1.574 57.618 56.048 -0.006 0.000 1.297 401 H CB -0.021 29.737 29.762 -0.007 0.000 1.375 401 H HN 0.584 nan 8.280 nan 0.000 0.509 402 A N 0.050 122.937 122.820 0.113 0.000 1.929 402 A HA -0.105 4.215 4.320 0.000 0.000 0.216 402 A C 2.590 180.194 177.584 0.032 0.000 1.176 402 A CA 1.670 53.744 52.037 0.062 0.000 0.628 402 A CB -0.583 18.444 19.000 0.045 0.000 0.816 402 A HN 0.356 nan 8.150 nan 0.000 0.444 403 T N -0.490 114.076 114.554 0.019 0.000 2.821 403 T HA -0.088 4.262 4.350 0.000 0.000 0.267 403 T C 2.110 176.805 174.700 -0.009 0.000 1.046 403 T CA 0.996 63.098 62.100 0.003 0.000 1.139 403 T CB -0.210 68.657 68.868 -0.002 0.000 0.871 403 T HN 0.290 nan 8.240 nan 0.000 0.454 404 R N 1.247 121.731 120.500 -0.026 0.000 2.083 404 R HA 0.012 4.352 4.340 0.000 0.000 0.237 404 R C 2.645 178.935 176.300 -0.017 0.000 1.137 404 R CA 1.622 57.696 56.100 -0.043 0.000 0.951 404 R CB -0.898 29.341 30.300 -0.101 0.000 0.851 404 R HN 0.445 nan 8.270 nan 0.000 0.434 405 A N 0.290 123.112 122.820 0.003 0.000 2.014 405 A HA 0.054 4.374 4.320 0.000 0.000 0.218 405 A C 2.190 179.783 177.584 0.015 0.000 1.163 405 A CA 1.311 53.358 52.037 0.017 0.000 0.652 405 A CB -0.258 18.764 19.000 0.036 0.000 0.808 405 A HN 0.354 nan 8.150 nan 0.000 0.449 406 A N -0.664 122.163 122.820 0.011 0.000 2.066 406 A HA 0.155 4.475 4.320 0.000 0.000 0.218 406 A C 2.008 179.595 177.584 0.006 0.000 1.157 406 A CA 1.547 53.590 52.037 0.010 0.000 0.670 406 A CB -0.370 18.636 19.000 0.009 0.000 0.804 406 A HN 0.322 nan 8.150 nan 0.000 0.453 407 V N -0.546 119.369 119.914 0.001 0.000 2.575 407 V HA -0.118 4.002 4.120 0.000 0.000 0.242 407 V C 2.252 178.346 176.094 0.001 0.000 1.045 407 V CA 1.615 63.915 62.300 -0.001 0.000 1.065 407 V CB -0.556 31.263 31.823 -0.007 0.000 0.717 407 V HN 0.572 nan 8.190 nan 0.000 0.467 408 E N 0.154 120.355 120.200 0.002 0.000 2.047 408 E HA -0.173 4.177 4.350 0.000 0.000 0.191 408 E C 1.881 178.486 176.600 0.009 0.000 0.987 408 E CA 1.483 57.886 56.400 0.005 0.000 0.799 408 E CB 0.071 29.774 29.700 0.006 0.000 0.752 408 E HN 0.641 nan 8.360 nan 0.000 0.449 409 E N -1.113 119.095 120.200 0.012 0.000 2.474 409 E HA 0.210 4.560 4.350 0.000 0.000 0.215 409 E C 0.530 177.139 176.600 0.014 0.000 0.867 409 E CA 0.288 56.697 56.400 0.015 0.000 1.135 409 E CB 1.779 31.491 29.700 0.020 0.000 1.147 409 E HN 0.196 nan 8.360 nan 0.000 0.534 410 G N 1.200 110.008 108.800 0.014 0.000 2.409 410 G HA2 -0.135 3.825 3.960 0.000 0.000 0.421 410 G HA3 -0.135 3.825 3.960 0.000 0.000 0.421 410 G C -0.864 174.045 174.900 0.016 0.000 1.259 410 G CA -0.523 44.584 45.100 0.013 0.000 1.011 410 G HN 0.395 nan 8.290 nan 0.000 0.497 411 V N -1.980 117.943 119.914 0.015 0.000 2.588 411 V HA 0.893 5.013 4.120 0.000 0.000 0.304 411 V C 0.730 176.834 176.094 0.018 0.000 1.042 411 V CA -0.071 62.239 62.300 0.017 0.000 0.877 411 V CB 0.792 32.623 31.823 0.014 0.000 0.996 411 V HN 2.180 nan 8.190 nan 0.000 0.425 412 V N 1.506 121.432 119.914 0.020 0.000 3.302 412 V HA 0.992 5.112 4.120 0.000 0.000 0.316 412 V C 0.794 176.901 176.094 0.022 0.000 1.111 412 V CA -0.433 61.880 62.300 0.022 0.000 1.029 412 V CB 1.351 33.189 31.823 0.024 0.000 1.170 412 V HN 1.668 nan 8.190 nan 0.000 0.452 413 A N 0.825 123.660 122.820 0.025 0.000 2.454 413 A HA 0.657 4.977 4.320 0.000 0.000 0.260 413 A C 0.825 178.422 177.584 0.021 0.000 1.106 413 A CA 0.367 52.419 52.037 0.025 0.000 0.780 413 A CB -0.511 18.509 19.000 0.034 0.000 1.044 413 A HN 1.709 nan 8.150 nan 0.000 0.498 414 G N 0.852 109.660 108.800 0.014 0.000 2.525 414 G HA2 0.489 4.449 3.960 0.000 0.000 0.276 414 G HA3 0.489 4.449 3.960 0.000 0.000 0.276 414 G C 1.180 176.087 174.900 0.010 0.000 1.388 414 G CA 0.040 45.146 45.100 0.010 0.000 1.050 414 G HN 2.245 nan 8.290 nan 0.000 0.520 415 G N -2.398 106.406 108.800 0.008 0.000 2.155 415 G HA2 0.205 4.165 3.960 0.000 0.000 0.257 415 G HA3 0.205 4.165 3.960 0.000 0.000 0.257 415 G C 1.524 176.441 174.900 0.028 0.000 0.983 415 G CA 1.088 46.197 45.100 0.016 0.000 0.676 415 G HN 2.523 nan 8.290 nan 0.000 0.528 416 G N -2.042 106.773 108.800 0.024 0.000 2.168 416 G HA2 -0.082 3.878 3.960 0.000 0.000 0.257 416 G HA3 -0.082 3.878 3.960 0.000 0.000 0.257 416 G C 1.780 176.699 174.900 0.032 0.000 0.997 416 G CA 1.964 47.080 45.100 0.027 0.000 0.708 416 G HN 2.247 nan 8.290 nan 0.000 0.520 417 V N -2.872 117.062 119.914 0.034 0.000 2.951 417 V HA 0.459 4.579 4.120 0.000 0.000 0.255 417 V C 2.729 178.848 176.094 0.042 0.000 1.088 417 V CA 1.648 63.973 62.300 0.042 0.000 1.109 417 V CB -0.553 31.298 31.823 0.046 0.000 0.724 417 V HN 1.288 nan 8.190 nan 0.000 0.471 418 A N 1.283 124.125 122.820 0.036 0.000 1.883 418 A HA -0.086 4.234 4.320 0.000 0.000 0.217 418 A C 2.198 179.802 177.584 0.032 0.000 1.186 418 A CA 2.381 54.438 52.037 0.034 0.000 0.624 418 A CB -0.715 18.302 19.000 0.030 0.000 0.822 418 A HN 0.591 nan 8.150 nan 0.000 0.444 419 L N -1.058 120.183 121.223 0.031 0.000 2.056 419 L HA -0.043 4.297 4.340 0.000 0.000 0.207 419 L C 2.449 179.337 176.870 0.029 0.000 1.078 419 L CA 1.156 56.013 54.840 0.028 0.000 0.749 419 L CB -0.333 41.742 42.059 0.027 0.000 0.901 419 L HN 0.432 nan 8.230 nan 0.000 0.433 420 I N -0.508 120.082 120.570 0.033 0.000 2.614 420 I HA -0.238 3.932 4.170 0.000 0.000 0.258 420 I C 2.657 178.798 176.117 0.040 0.000 1.189 420 I CA 0.683 62.004 61.300 0.035 0.000 1.462 420 I CB 0.069 38.093 38.000 0.039 0.000 1.092 420 I HN 0.176 nan 8.210 nan 0.000 0.442 421 R N 0.045 120.570 120.500 0.042 0.000 2.093 421 R HA -0.034 4.306 4.340 0.000 0.000 0.224 421 R C 1.978 178.298 176.300 0.034 0.000 1.101 421 R CA 1.353 57.479 56.100 0.044 0.000 0.979 421 R CB -0.670 29.660 30.300 0.049 0.000 0.877 421 R HN 0.191 nan 8.270 nan 0.000 0.441 422 V N 0.814 120.746 119.914 0.030 0.000 2.407 422 V HA -0.193 3.927 4.120 0.000 0.000 0.248 422 V C 2.279 178.386 176.094 0.022 0.000 1.055 422 V CA 1.828 64.142 62.300 0.024 0.000 1.049 422 V CB -0.830 31.006 31.823 0.022 0.000 0.662 422 V HN 0.477 nan 8.190 nan 0.000 0.455 423 A N 0.829 123.663 122.820 0.023 0.000 1.883 423 A HA -0.252 4.068 4.320 0.000 0.000 0.217 423 A C 2.536 180.131 177.584 0.020 0.000 1.186 423 A CA 2.555 54.604 52.037 0.021 0.000 0.624 423 A CB -0.829 18.184 19.000 0.022 0.000 0.822 423 A HN 0.706 nan 8.150 nan 0.000 0.444 424 S N -0.709 115.005 115.700 0.023 0.000 2.453 424 S HA -0.042 4.428 4.470 0.000 0.000 0.231 424 S C 1.589 176.200 174.600 0.017 0.000 1.005 424 S CA 1.298 59.511 58.200 0.021 0.000 0.949 424 S CB -0.221 62.994 63.200 0.025 0.000 0.774 424 S HN 0.591 nan 8.310 nan 0.000 0.510 425 K N 0.365 120.776 120.400 0.018 0.000 2.426 425 K HA 0.345 4.665 4.320 0.000 0.000 0.193 425 K C 0.652 177.259 176.600 0.013 0.000 1.028 425 K CA 0.221 56.518 56.287 0.015 0.000 1.047 425 K CB 0.028 32.538 32.500 0.017 0.000 0.821 425 K HN 0.385 nan 8.250 nan 0.000 0.513 426 L N -0.240 120.991 121.223 0.013 0.000 3.014 426 L HA 0.253 4.593 4.340 0.000 0.000 0.263 426 L C 1.434 178.310 176.870 0.010 0.000 1.207 426 L CA -0.192 54.654 54.840 0.011 0.000 1.017 426 L CB 0.575 42.641 42.059 0.011 0.000 1.360 426 L HN 0.032 nan 8.230 nan 0.000 0.560 427 A N -0.468 122.358 122.820 0.010 0.000 2.067 427 A HA -0.140 4.180 4.320 0.000 0.000 0.219 427 A C 1.543 179.131 177.584 0.007 0.000 1.158 427 A CA 1.332 53.374 52.037 0.009 0.000 0.661 427 A CB -0.135 18.871 19.000 0.009 0.000 0.801 427 A HN 0.289 nan 8.150 nan 0.000 0.452 428 D N -1.042 119.362 120.400 0.007 0.000 2.339 428 D HA 0.126 4.766 4.640 0.000 0.000 0.217 428 D C 0.212 176.515 176.300 0.005 0.000 1.050 428 D CA -0.059 53.944 54.000 0.006 0.000 0.856 428 D CB -0.052 40.751 40.800 0.005 0.000 0.922 428 D HN 0.341 nan 8.370 nan 0.000 0.518 429 L N 1.675 122.901 121.223 0.006 0.000 2.410 429 L HA 0.158 4.498 4.340 0.000 0.000 0.273 429 L C 0.105 176.978 176.870 0.005 0.000 1.152 429 L CA 0.443 55.286 54.840 0.005 0.000 0.855 429 L CB 0.237 42.299 42.059 0.006 0.000 1.129 429 L HN -0.241 nan 8.230 nan 0.000 0.463 430 R N 2.991 123.494 120.500 0.004 0.000 2.867 430 R HA 0.637 4.977 4.340 0.000 0.000 0.268 430 R C -0.064 176.238 176.300 0.004 0.000 1.014 430 R CA -0.273 55.830 56.100 0.004 0.000 0.946 430 R CB 1.487 31.789 30.300 0.004 0.000 1.208 430 R HN 0.809 nan 8.270 nan 0.000 0.477 431 G N -0.129 108.673 108.800 0.003 0.000 3.075 431 G HA2 0.145 4.105 3.960 0.000 0.000 0.156 431 G HA3 0.145 4.105 3.960 0.000 0.000 0.156 431 G C 0.200 175.101 174.900 0.003 0.000 1.403 431 G CA 0.047 45.149 45.100 0.003 0.000 1.033 431 G HN 0.437 nan 8.290 nan 0.000 0.589 432 Q N -0.671 119.131 119.800 0.003 0.000 2.442 432 Q HA 0.164 4.504 4.340 0.000 0.000 0.228 432 Q C 0.018 176.020 176.000 0.002 0.000 0.902 432 Q CA 0.296 56.100 55.803 0.002 0.000 0.933 432 Q CB 0.444 29.184 28.738 0.002 0.000 1.071 432 Q HN 0.624 nan 8.270 nan 0.000 0.562 433 N N -1.269 117.433 118.700 0.003 0.000 2.629 433 N HA 0.067 4.807 4.740 0.000 0.000 0.279 433 N C 0.131 175.642 175.510 0.003 0.000 1.344 433 N CA -0.480 52.572 53.050 0.003 0.000 0.789 433 N CB 0.538 39.027 38.487 0.003 0.000 1.508 433 N HN -0.261 nan 8.380 nan 0.000 0.516 434 E N -0.306 119.896 120.200 0.003 0.000 2.097 434 E HA -0.191 4.159 4.350 0.000 0.000 0.196 434 E C 0.425 177.028 176.600 0.004 0.000 1.000 434 E CA 1.736 58.138 56.400 0.003 0.000 0.804 434 E CB -0.334 29.367 29.700 0.003 0.000 0.740 434 E HN 0.598 nan 8.360 nan 0.000 0.454 435 D N -0.077 120.326 120.400 0.004 0.000 2.144 435 D HA -0.147 4.493 4.640 0.000 0.000 0.199 435 D C 1.869 178.172 176.300 0.005 0.000 0.984 435 D CA 0.907 54.910 54.000 0.004 0.000 0.834 435 D CB -0.200 40.603 40.800 0.005 0.000 0.955 435 D HN 0.392 nan 8.370 nan 0.000 0.465 436 Q N 0.056 119.859 119.800 0.004 0.000 2.123 436 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 436 Q C 1.787 177.790 176.000 0.005 0.000 0.966 436 Q CA 0.538 56.343 55.803 0.004 0.000 0.845 436 Q CB 0.042 28.782 28.738 0.004 0.000 0.907 436 Q HN 0.239 nan 8.270 nan 0.000 0.439 437 N N 0.145 118.848 118.700 0.004 0.000 2.149 437 N HA -0.129 4.611 4.740 0.000 0.000 0.188 437 N C 1.819 177.332 175.510 0.005 0.000 1.019 437 N CA 1.071 54.124 53.050 0.004 0.000 0.857 437 N CB -0.161 38.329 38.487 0.004 0.000 0.997 437 N HN 0.063 nan 8.380 nan 0.000 0.426 438 V N 0.594 120.511 119.914 0.005 0.000 2.453 438 V HA -0.070 4.050 4.120 0.000 0.000 0.247 438 V C 2.445 178.543 176.094 0.006 0.000 1.048 438 V CA 1.737 64.040 62.300 0.006 0.000 1.049 438 V CB -1.146 30.680 31.823 0.006 0.000 0.672 438 V HN 0.302 nan 8.190 nan 0.000 0.457 439 G N 0.319 109.123 108.800 0.006 0.000 2.442 439 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 439 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 439 G C 1.549 176.453 174.900 0.007 0.000 1.141 439 G CA 1.169 46.273 45.100 0.007 0.000 0.763 439 G HN 0.513 nan 8.290 nan 0.000 0.554 440 I N 0.175 120.749 120.570 0.007 0.000 2.233 440 I HA -0.083 4.087 4.170 0.000 0.000 0.243 440 I C 2.600 178.721 176.117 0.008 0.000 1.093 440 I CA 0.913 62.217 61.300 0.007 0.000 1.380 440 I CB -0.092 37.912 38.000 0.006 0.000 1.067 440 I HN -0.055 nan 8.210 nan 0.000 0.413 441 K N 0.616 121.020 120.400 0.007 0.000 2.209 441 K HA -0.060 4.260 4.320 0.000 0.000 0.204 441 K C 2.135 178.740 176.600 0.009 0.000 1.048 441 K CA 0.935 57.227 56.287 0.008 0.000 0.940 441 K CB -0.504 32.000 32.500 0.007 0.000 0.729 441 K HN 0.223 nan 8.250 nan 0.000 0.451 442 V N 1.445 121.364 119.914 0.009 0.000 2.307 442 V HA -0.222 3.898 4.120 0.000 0.000 0.245 442 V C 2.436 178.537 176.094 0.011 0.000 1.045 442 V CA 1.969 64.274 62.300 0.010 0.000 1.024 442 V CB -0.666 31.163 31.823 0.010 0.000 0.651 442 V HN 0.283 nan 8.190 nan 0.000 0.449 443 A N -0.458 122.369 122.820 0.011 0.000 1.930 443 A HA -0.103 4.217 4.320 0.000 0.000 0.217 443 A C 2.170 179.762 177.584 0.013 0.000 1.175 443 A CA 1.547 53.591 52.037 0.012 0.000 0.627 443 A CB -0.453 18.553 19.000 0.011 0.000 0.815 443 A HN 0.513 nan 8.150 nan 0.000 0.443 444 L N -1.351 119.879 121.223 0.012 0.000 2.156 444 L HA -0.075 4.266 4.340 0.000 0.000 0.208 444 L C 2.671 179.549 176.870 0.014 0.000 1.095 444 L CA 0.975 55.823 54.840 0.013 0.000 0.770 444 L CB -0.371 41.695 42.059 0.012 0.000 0.914 444 L HN 0.300 nan 8.230 nan 0.000 0.439 445 R N -0.194 120.313 120.500 0.012 0.000 2.276 445 R HA 0.027 4.367 4.340 0.000 0.000 0.203 445 R C 2.191 178.499 176.300 0.012 0.000 1.017 445 R CA 0.781 56.888 56.100 0.012 0.000 1.010 445 R CB -0.091 30.215 30.300 0.010 0.000 0.900 445 R HN 0.303 nan 8.270 nan 0.000 0.469 446 A N 0.444 123.272 122.820 0.013 0.000 2.021 446 A HA -0.039 4.281 4.320 0.000 0.000 0.216 446 A C 1.924 179.518 177.584 0.017 0.000 1.163 446 A CA 0.627 52.673 52.037 0.015 0.000 0.676 446 A CB -0.104 18.905 19.000 0.016 0.000 0.818 446 A HN 0.149 nan 8.150 nan 0.000 0.453 447 M N -0.452 119.158 119.600 0.017 0.000 2.476 447 M HA -0.067 4.413 4.480 0.000 0.000 0.262 447 M C 1.579 177.891 176.300 0.020 0.000 1.079 447 M CA 0.948 56.260 55.300 0.020 0.000 1.104 447 M CB -0.152 32.460 32.600 0.020 0.000 1.409 447 M HN 0.432 nan 8.290 nan 0.000 0.467 448 E N 0.377 120.587 120.200 0.017 0.000 2.216 448 E HA -0.063 4.287 4.350 0.000 0.000 0.192 448 E C 2.146 178.754 176.600 0.012 0.000 0.988 448 E CA 0.831 57.240 56.400 0.016 0.000 0.834 448 E CB -0.039 29.669 29.700 0.014 0.000 0.772 448 E HN 0.518 nan 8.360 nan 0.000 0.479 449 A N 2.187 125.015 122.820 0.012 0.000 1.902 449 A HA -0.111 4.209 4.320 0.000 0.000 0.217 449 A C -0.335 177.255 177.584 0.010 0.000 1.181 449 A CA 1.099 53.142 52.037 0.009 0.000 0.623 449 A CB -1.371 17.635 19.000 0.010 0.000 0.818 449 A HN 0.126 nan 8.150 nan 0.000 0.443 450 P HA -0.190 nan 4.420 nan 0.000 0.214 450 P C 1.808 179.116 177.300 0.014 0.000 1.163 450 P CA 1.080 64.189 63.100 0.014 0.000 0.889 450 P CB -0.140 31.571 31.700 0.018 0.000 0.790 451 L N -0.720 120.512 121.223 0.016 0.000 1.989 451 L HA -0.200 4.140 4.340 0.000 0.000 0.211 451 L C 2.511 179.381 176.870 -0.001 0.000 1.071 451 L CA 1.805 56.654 54.840 0.015 0.000 0.749 451 L CB -0.366 41.706 42.059 0.020 0.000 0.890 451 L HN -0.198 nan 8.230 nan 0.000 0.431 452 R N -0.871 119.625 120.500 -0.006 0.000 2.127 452 R HA -0.239 4.101 4.340 0.000 0.000 0.238 452 R C 2.294 178.584 176.300 -0.017 0.000 1.134 452 R CA 1.669 57.758 56.100 -0.019 0.000 0.975 452 R CB -0.277 30.017 30.300 -0.011 0.000 0.865 452 R HN 0.409 nan 8.270 nan 0.000 0.447 453 Q N 0.747 120.544 119.800 -0.005 0.000 2.123 453 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 453 Q C 1.771 177.771 176.000 0.000 0.000 0.966 453 Q CA 1.298 57.099 55.803 -0.002 0.000 0.845 453 Q CB 0.060 28.799 28.738 0.003 0.000 0.907 453 Q HN 0.340 nan 8.270 nan 0.000 0.439 454 I N -0.860 119.715 120.570 0.007 0.000 2.252 454 I HA -0.219 3.951 4.170 0.000 0.000 0.245 454 I C 1.906 178.037 176.117 0.022 0.000 1.102 454 I CA 0.711 62.023 61.300 0.020 0.000 1.385 454 I CB -0.253 37.769 38.000 0.037 0.000 1.064 454 I HN 0.008 nan 8.210 nan 0.000 0.414 455 V N 0.709 120.617 119.914 -0.010 0.000 2.407 455 V HA -0.251 3.869 4.120 0.000 0.000 0.248 455 V C 2.394 178.462 176.094 -0.044 0.000 1.055 455 V CA 1.441 63.702 62.300 -0.065 0.000 1.049 455 V CB -0.522 31.195 31.823 -0.176 0.000 0.662 455 V HN 0.347 nan 8.190 nan 0.000 0.455 456 L N 0.938 122.144 121.223 -0.029 0.000 2.083 456 L HA -0.122 4.218 4.340 0.000 0.000 0.209 456 L C 2.147 179.013 176.870 -0.007 0.000 1.083 456 L CA 1.899 56.727 54.840 -0.020 0.000 0.752 456 L CB -0.790 41.260 42.059 -0.014 0.000 0.899 456 L HN 0.326 nan 8.230 nan 0.000 0.433 457 N N -1.522 117.178 118.700 0.000 0.000 2.309 457 N HA -0.178 4.562 4.740 0.000 0.000 0.182 457 N C 1.830 177.348 175.510 0.012 0.000 1.018 457 N CA 1.367 54.420 53.050 0.006 0.000 0.876 457 N CB -0.965 37.527 38.487 0.008 0.000 0.972 457 N HN 0.456 nan 8.380 nan 0.000 0.434 458 C N -0.129 119.185 119.300 0.023 0.000 2.522 458 C HA 0.302 4.762 4.460 0.000 0.000 0.271 458 C C 1.813 176.819 174.990 0.027 0.000 1.425 458 C CA 0.806 59.849 59.018 0.041 0.000 1.751 458 C CB -1.567 26.235 27.740 0.104 0.000 1.775 458 C HN 0.637 nan 8.230 nan 0.000 0.557 459 G N 0.395 109.199 108.800 0.008 0.000 2.284 459 G HA2 -0.180 3.780 3.960 0.000 0.000 0.247 459 G HA3 -0.180 3.780 3.960 0.000 0.000 0.247 459 G C 0.020 174.915 174.900 -0.008 0.000 1.012 459 G CA 0.389 45.490 45.100 0.002 0.000 0.618 459 G HN 0.572 nan 8.290 nan 0.000 0.521 460 E N 1.350 121.538 120.200 -0.020 0.000 2.374 460 E HA 0.339 4.689 4.350 0.000 0.000 0.260 460 E C 0.373 176.933 176.600 -0.066 0.000 1.101 460 E CA -0.276 56.095 56.400 -0.048 0.000 0.907 460 E CB 0.487 30.129 29.700 -0.097 0.000 1.014 460 E HN 0.595 nan 8.360 nan 0.000 0.427 461 E N 3.070 123.235 120.200 -0.058 0.000 2.299 461 E HA 0.002 4.352 4.350 0.000 0.000 0.272 461 E C -1.398 175.158 176.600 -0.075 0.000 1.043 461 E CA -1.347 55.023 56.400 -0.050 0.000 0.895 461 E CB 0.666 30.349 29.700 -0.029 0.000 1.011 461 E HN 0.227 nan 8.360 nan 0.000 0.432 462 P HA -0.201 nan 4.420 nan 0.000 0.217 462 P C 1.116 178.384 177.300 -0.054 0.000 1.150 462 P CA 1.182 64.238 63.100 -0.073 0.000 0.832 462 P CB 0.232 31.904 31.700 -0.046 0.000 0.787 463 S N 0.022 115.702 115.700 -0.034 0.000 2.370 463 S HA -0.115 4.355 4.470 0.000 0.000 0.226 463 S C 2.155 176.746 174.600 -0.015 0.000 1.033 463 S CA 1.529 59.718 58.200 -0.019 0.000 1.011 463 S CB -1.885 61.308 63.200 -0.012 0.000 0.852 463 S HN -0.011 nan 8.310 nan 0.000 0.457 464 V N 1.682 121.584 119.914 -0.020 0.000 2.307 464 V HA -0.106 4.014 4.120 0.000 0.000 0.245 464 V C 2.607 178.704 176.094 0.004 0.000 1.045 464 V CA 1.501 63.797 62.300 -0.006 0.000 1.024 464 V CB -0.844 30.977 31.823 -0.003 0.000 0.651 464 V HN 0.425 nan 8.190 nan 0.000 0.449 465 V N 0.356 120.248 119.914 -0.037 0.000 2.307 465 V HA -0.194 3.926 4.120 0.000 0.000 0.245 465 V C 2.728 178.837 176.094 0.024 0.000 1.045 465 V CA 1.908 64.189 62.300 -0.032 0.000 1.024 465 V CB -1.078 30.545 31.823 -0.334 0.000 0.651 465 V HN 0.539 nan 8.190 nan 0.000 0.449 466 A N 0.236 123.050 122.820 -0.010 0.000 1.933 466 A HA -0.276 4.044 4.320 0.000 0.000 0.218 466 A C 2.034 179.639 177.584 0.036 0.000 1.175 466 A CA 2.295 54.342 52.037 0.017 0.000 0.628 466 A CB -0.836 18.166 19.000 0.002 0.000 0.814 466 A HN 0.603 nan 8.150 nan 0.000 0.444 467 N N -0.740 117.975 118.700 0.026 0.000 2.244 467 N HA -0.094 4.646 4.740 0.000 0.000 0.183 467 N C 1.572 177.104 175.510 0.036 0.000 1.016 467 N CA 1.941 55.006 53.050 0.026 0.000 0.866 467 N CB -0.171 38.324 38.487 0.013 0.000 0.980 467 N HN 0.436 nan 8.380 nan 0.000 0.430 468 T N -1.112 113.470 114.554 0.046 0.000 2.896 468 T HA 0.005 4.355 4.350 0.000 0.000 0.263 468 T C 1.932 176.714 174.700 0.136 0.000 1.050 468 T CA 0.714 62.835 62.100 0.035 0.000 1.140 468 T CB -0.211 68.612 68.868 -0.074 0.000 0.877 468 T HN -0.022 nan 8.240 nan 0.000 0.457 469 V N 1.592 121.604 119.914 0.164 0.000 2.427 469 V HA -0.118 4.002 4.120 0.000 0.000 0.248 469 V C 2.456 178.661 176.094 0.185 0.000 1.051 469 V CA 1.437 63.863 62.300 0.210 0.000 1.048 469 V CB -0.464 31.443 31.823 0.140 0.000 0.666 469 V HN 0.438 nan 8.190 nan 0.000 0.456 470 K N 0.187 120.653 120.400 0.110 0.000 2.148 470 K HA -0.064 4.256 4.320 0.000 0.000 0.204 470 K C 2.241 178.878 176.600 0.062 0.000 1.050 470 K CA 1.253 57.586 56.287 0.077 0.000 0.942 470 K CB -0.491 32.038 32.500 0.049 0.000 0.724 470 K HN 0.557 nan 8.250 nan 0.000 0.446 471 G N 1.234 110.067 108.800 0.054 0.000 2.402 471 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 471 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 471 G C 0.763 175.656 174.900 -0.012 0.000 1.162 471 G CA 0.671 45.780 45.100 0.014 0.000 0.777 471 G HN 0.370 nan 8.290 nan 0.000 0.539 472 G N -0.640 108.160 108.800 -0.000 0.000 2.572 472 G HA2 0.469 4.429 3.960 0.000 0.000 0.261 472 G HA3 0.469 4.429 3.960 0.000 0.000 0.261 472 G C -1.080 173.830 174.900 0.017 0.000 1.197 472 G CA -0.365 44.667 45.100 -0.113 0.000 0.870 472 G HN 0.135 nan 8.290 nan 0.000 0.548 473 D N -1.003 119.382 120.400 -0.024 0.000 2.419 473 D HA 0.612 5.252 4.640 0.000 0.000 0.234 473 D C 0.820 177.160 176.300 0.068 0.000 1.014 473 D CA 0.948 54.967 54.000 0.032 0.000 0.919 473 D CB 1.905 42.705 40.800 0.001 0.000 1.366 473 D HN 0.880 nan 8.370 nan 0.000 0.490 474 G N 1.413 110.258 108.800 0.075 0.000 2.496 474 G HA2 -0.257 3.703 3.960 0.000 0.000 0.243 474 G HA3 -0.257 3.703 3.960 0.000 0.000 0.243 474 G C 0.079 175.043 174.900 0.107 0.000 1.176 474 G CA -0.362 44.784 45.100 0.078 0.000 0.940 474 G HN 0.591 nan 8.290 nan 0.000 0.573 475 N N 0.506 119.272 118.700 0.110 0.000 2.346 475 N HA 0.180 4.920 4.740 0.000 0.000 0.225 475 N C -0.284 175.315 175.510 0.149 0.000 1.144 475 N CA -0.030 53.083 53.050 0.105 0.000 0.837 475 N CB 0.329 38.859 38.487 0.072 0.000 1.069 475 N HN 0.444 nan 8.380 nan 0.000 0.487 476 Y N 1.109 121.441 120.300 0.053 0.000 2.365 476 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 476 Y C 0.445 176.412 175.900 0.112 0.000 1.016 476 Y CA -0.226 57.919 58.100 0.076 0.000 1.196 476 Y CB 0.491 38.988 38.460 0.061 0.000 1.167 476 Y HN -0.013 nan 8.280 nan 0.000 0.509 477 G N 4.151 112.776 108.800 -0.292 0.000 2.870 477 G HA2 0.249 4.209 3.960 0.000 0.000 0.299 477 G HA3 0.249 4.209 3.960 0.000 0.000 0.299 477 G C -2.420 172.390 174.900 -0.150 0.000 1.324 477 G CA -0.892 44.100 45.100 -0.180 0.000 0.808 477 G HN 0.519 nan 8.290 nan 0.000 0.535 478 Y N 1.301 121.482 120.300 -0.198 0.000 2.335 478 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 478 Y C -0.226 175.530 175.900 -0.239 0.000 0.977 478 Y CA -1.240 56.662 58.100 -0.330 0.000 1.114 478 Y CB 1.612 39.864 38.460 -0.347 0.000 1.182 478 Y HN 0.412 nan 8.280 nan 0.000 0.463 479 N N 4.614 122.841 118.700 -0.788 0.000 2.437 479 N HA 0.223 4.963 4.740 0.000 0.000 0.243 479 N C 0.295 175.282 175.510 -0.871 0.000 1.041 479 N CA 0.518 53.206 53.050 -0.603 0.000 0.940 479 N CB 1.539 39.786 38.487 -0.401 0.000 1.133 479 N HN 0.916 nan 8.380 nan 0.000 0.506 480 A N 3.729 126.277 122.820 -0.453 0.000 2.014 480 A HA 0.043 4.363 4.320 0.000 0.000 0.218 480 A C 1.993 179.482 177.584 -0.159 0.000 1.163 480 A CA 1.417 53.335 52.037 -0.198 0.000 0.652 480 A CB -0.416 18.614 19.000 0.050 0.000 0.808 480 A HN 0.699 nan 8.150 nan 0.000 0.449 481 A N -0.198 122.525 122.820 -0.162 0.000 1.898 481 A HA -0.063 4.257 4.320 0.000 0.000 0.216 481 A C 2.289 179.799 177.584 -0.124 0.000 1.181 481 A CA 2.307 54.277 52.037 -0.111 0.000 0.620 481 A CB -0.935 18.011 19.000 -0.091 0.000 0.819 481 A HN 0.732 nan 8.150 nan 0.000 0.442 482 T N -3.889 110.555 114.554 -0.184 0.000 3.040 482 T HA 0.272 4.622 4.350 0.000 0.000 0.250 482 T C 0.300 174.887 174.700 -0.188 0.000 1.058 482 T CA 0.658 62.663 62.100 -0.157 0.000 0.988 482 T CB -0.174 68.609 68.868 -0.142 0.000 0.993 482 T HN 0.571 nan 8.240 nan 0.000 0.519 483 E N 1.042 121.057 120.200 -0.307 0.000 2.586 483 E HA -0.142 4.208 4.350 0.000 0.000 0.259 483 E C -0.735 175.670 176.600 -0.326 0.000 1.107 483 E CA 0.545 56.764 56.400 -0.301 0.000 0.754 483 E CB -0.988 28.684 29.700 -0.046 0.000 1.335 483 E HN 0.645 nan 8.360 nan 0.000 0.411 484 E N -0.224 119.699 120.200 -0.463 0.000 2.212 484 E HA 0.359 4.709 4.350 0.000 0.000 0.268 484 E C -0.447 175.913 176.600 -0.401 0.000 0.902 484 E CA -0.615 55.620 56.400 -0.274 0.000 0.779 484 E CB 1.059 30.677 29.700 -0.136 0.000 1.172 484 E HN 0.052 nan 8.360 nan 0.000 0.409 485 Y N 0.167 120.418 120.300 -0.083 0.000 2.326 485 Y HA 0.568 5.118 4.550 -0.000 0.000 0.324 485 Y C 1.237 177.087 175.900 -0.082 0.000 1.291 485 Y CA 0.588 58.619 58.100 -0.116 0.000 1.348 485 Y CB 1.566 40.012 38.460 -0.024 0.000 1.294 485 Y HN 0.698 nan 8.280 nan 0.000 0.525 486 G N 0.514 109.334 108.800 0.033 0.000 2.356 486 G HA2 -0.074 3.886 3.960 0.000 0.000 0.288 486 G HA3 -0.074 3.886 3.960 0.000 0.000 0.288 486 G C -1.804 173.156 174.900 0.099 0.000 1.302 486 G CA -1.251 43.932 45.100 0.138 0.000 0.887 486 G HN 0.543 nan 8.290 nan 0.000 0.521 487 N N 0.924 119.704 118.700 0.133 0.000 2.452 487 N HA 0.083 4.823 4.740 0.000 0.000 0.266 487 N C 1.740 177.274 175.510 0.039 0.000 1.209 487 N CA -0.288 52.823 53.050 0.101 0.000 0.929 487 N CB 0.699 39.240 38.487 0.090 0.000 1.063 487 N HN 0.398 nan 8.380 nan 0.000 0.472 488 M N 3.685 123.302 119.600 0.028 0.000 2.132 488 M HA -0.119 4.361 4.480 0.000 0.000 0.263 488 M C 1.734 178.037 176.300 0.005 0.000 1.065 488 M CA 0.944 56.245 55.300 0.001 0.000 1.122 488 M CB -0.626 31.975 32.600 0.002 0.000 1.365 488 M HN 0.529 nan 8.290 nan 0.000 0.411 489 I N 0.747 121.328 120.570 0.018 0.000 2.208 489 I HA -0.271 3.899 4.170 0.000 0.000 0.245 489 I C 1.807 177.931 176.117 0.011 0.000 1.097 489 I CA 1.498 62.807 61.300 0.015 0.000 1.363 489 I CB -1.628 36.385 38.000 0.021 0.000 1.051 489 I HN 0.248 nan 8.210 nan 0.000 0.413 490 D N 0.336 120.746 120.400 0.016 0.000 2.219 490 D HA -0.107 4.533 4.640 0.000 0.000 0.205 490 D C 2.189 178.491 176.300 0.003 0.000 0.970 490 D CA 0.966 54.974 54.000 0.013 0.000 0.851 490 D CB -0.061 40.753 40.800 0.022 0.000 0.943 490 D HN 0.343 nan 8.370 nan 0.000 0.488 491 M N -0.874 118.723 119.600 -0.004 0.000 2.561 491 M HA 0.137 4.617 4.480 0.000 0.000 0.238 491 M C 1.111 177.397 176.300 -0.022 0.000 1.131 491 M CA 0.391 55.679 55.300 -0.020 0.000 1.046 491 M CB 0.705 33.282 32.600 -0.038 0.000 1.532 491 M HN 0.091 nan 8.290 nan 0.000 0.497 492 G N 1.695 110.487 108.800 -0.013 0.000 2.179 492 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 492 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 492 G C 0.128 175.020 174.900 -0.014 0.000 0.977 492 G CA -0.233 44.860 45.100 -0.012 0.000 0.641 492 G HN 0.478 nan 8.290 nan 0.000 0.533 493 I N 1.567 122.126 120.570 -0.019 0.000 2.294 493 I HA 0.490 4.660 4.170 0.000 0.000 0.295 493 I C 0.274 176.386 176.117 -0.008 0.000 1.098 493 I CA -0.529 60.759 61.300 -0.020 0.000 1.277 493 I CB 0.334 38.312 38.000 -0.036 0.000 1.434 493 I HN 0.262 nan 8.210 nan 0.000 0.498 494 L N 4.029 125.251 121.223 -0.002 0.000 2.465 494 L HA 0.716 5.056 4.340 0.000 0.000 0.257 494 L C -1.399 175.475 176.870 0.008 0.000 0.988 494 L CA -0.828 54.016 54.840 0.005 0.000 0.827 494 L CB 1.656 43.719 42.059 0.008 0.000 1.397 494 L HN 0.092 nan 8.230 nan 0.000 0.410 495 D N 1.036 121.444 120.400 0.013 0.000 2.375 495 D HA 0.480 5.120 4.640 0.000 0.000 0.247 495 D C -2.710 173.601 176.300 0.020 0.000 1.061 495 D CA -1.280 52.730 54.000 0.016 0.000 0.834 495 D CB 2.309 43.119 40.800 0.018 0.000 1.247 495 D HN 0.372 nan 8.370 nan 0.000 0.489 496 P HA 0.032 nan 4.420 nan 0.000 0.264 496 P C 0.906 178.222 177.300 0.027 0.000 1.193 496 P CA 0.066 63.180 63.100 0.024 0.000 0.763 496 P CB 0.602 32.319 31.700 0.029 0.000 0.810 497 T N 2.602 117.172 114.554 0.025 0.000 2.699 497 T HA -0.226 4.124 4.350 0.000 0.000 0.268 497 T C 1.624 176.344 174.700 0.032 0.000 1.036 497 T CA 1.354 63.470 62.100 0.027 0.000 1.147 497 T CB -0.313 68.569 68.868 0.023 0.000 0.862 497 T HN 0.494 nan 8.240 nan 0.000 0.446 498 K N 0.541 120.962 120.400 0.035 0.000 2.063 498 K HA -0.112 4.208 4.320 0.000 0.000 0.208 498 K C 2.384 179.017 176.600 0.055 0.000 1.048 498 K CA 1.373 57.686 56.287 0.044 0.000 0.928 498 K CB -0.491 32.035 32.500 0.043 0.000 0.713 498 K HN 0.241 nan 8.250 nan 0.000 0.442 499 V N 0.786 120.730 119.914 0.050 0.000 2.427 499 V HA -0.191 3.929 4.120 0.000 0.000 0.248 499 V C 1.650 177.776 176.094 0.053 0.000 1.051 499 V CA 2.530 64.860 62.300 0.051 0.000 1.048 499 V CB -0.385 31.461 31.823 0.038 0.000 0.666 499 V HN 0.462 nan 8.190 nan 0.000 0.456 500 T N 0.087 114.668 114.554 0.044 0.000 2.904 500 T HA -0.112 4.238 4.350 0.000 0.000 0.267 500 T C 1.952 176.681 174.700 0.049 0.000 1.059 500 T CA 1.560 63.685 62.100 0.043 0.000 1.137 500 T CB -0.306 68.583 68.868 0.034 0.000 0.879 500 T HN 0.517 nan 8.240 nan 0.000 0.467 501 R N 1.003 121.533 120.500 0.049 0.000 2.075 501 R HA -0.055 4.285 4.340 0.000 0.000 0.232 501 R C 2.514 178.857 176.300 0.071 0.000 1.126 501 R CA 1.501 57.629 56.100 0.047 0.000 0.963 501 R CB -0.285 30.037 30.300 0.038 0.000 0.858 501 R HN 0.228 nan 8.270 nan 0.000 0.435 502 S N 0.482 116.249 115.700 0.112 0.000 2.355 502 S HA -0.102 4.368 4.470 0.000 0.000 0.222 502 S C 1.982 176.734 174.600 0.253 0.000 1.031 502 S CA 1.150 59.485 58.200 0.226 0.000 0.993 502 S CB -0.193 63.144 63.200 0.227 0.000 0.859 502 S HN 0.560 nan 8.310 nan 0.000 0.453 503 A N 1.024 123.929 122.820 0.141 0.000 1.940 503 A HA -0.067 4.253 4.320 0.000 0.000 0.219 503 A C 2.122 179.770 177.584 0.107 0.000 1.176 503 A CA 1.384 53.487 52.037 0.111 0.000 0.631 503 A CB -0.581 18.457 19.000 0.063 0.000 0.814 503 A HN 0.421 nan 8.150 nan 0.000 0.446 504 L N -0.677 120.595 121.223 0.082 0.000 2.068 504 L HA -0.080 4.260 4.340 0.000 0.000 0.204 504 L C 2.484 179.383 176.870 0.048 0.000 1.076 504 L CA 2.075 56.949 54.840 0.056 0.000 0.753 504 L CB -0.699 41.382 42.059 0.036 0.000 0.910 504 L HN 0.466 nan 8.230 nan 0.000 0.439 505 Q N -1.562 118.255 119.800 0.028 0.000 2.061 505 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 505 Q C 2.187 178.146 176.000 -0.068 0.000 0.984 505 Q CA 2.350 58.121 55.803 -0.054 0.000 0.846 505 Q CB -0.350 28.305 28.738 -0.139 0.000 0.902 505 Q HN 0.517 nan 8.270 nan 0.000 0.421 506 Y N -0.088 120.219 120.300 0.012 0.000 2.181 506 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 506 Y C 2.364 178.271 175.900 0.011 0.000 1.146 506 Y CA 1.178 59.285 58.100 0.012 0.000 1.164 506 Y CB -0.464 38.003 38.460 0.012 0.000 0.982 506 Y HN 0.152 nan 8.280 nan 0.000 0.515 507 A N -0.247 122.673 122.820 0.167 0.000 1.972 507 A HA -0.116 4.204 4.320 0.000 0.000 0.219 507 A C 2.369 179.991 177.584 0.062 0.000 1.169 507 A CA 1.709 53.804 52.037 0.097 0.000 0.635 507 A CB -1.086 17.958 19.000 0.073 0.000 0.810 507 A HN 0.407 nan 8.150 nan 0.000 0.446 508 A N -1.103 121.743 122.820 0.044 0.000 1.930 508 A HA 0.010 4.330 4.320 0.000 0.000 0.215 508 A C 2.411 180.005 177.584 0.016 0.000 1.176 508 A CA 1.775 53.825 52.037 0.022 0.000 0.632 508 A CB -0.824 18.180 19.000 0.007 0.000 0.819 508 A HN 0.511 nan 8.150 nan 0.000 0.445 509 S N -0.733 114.973 115.700 0.011 0.000 2.359 509 S HA -0.149 4.321 4.470 0.000 0.000 0.224 509 S C 1.969 176.587 174.600 0.031 0.000 1.035 509 S CA 1.799 60.002 58.200 0.004 0.000 1.018 509 S CB -0.484 62.703 63.200 -0.022 0.000 0.876 509 S HN 0.433 nan 8.310 nan 0.000 0.448 510 V N 1.557 121.504 119.914 0.056 0.000 2.379 510 V HA 0.031 4.151 4.120 0.000 0.000 0.245 510 V C 2.612 178.730 176.094 0.039 0.000 1.044 510 V CA 1.907 64.239 62.300 0.053 0.000 1.036 510 V CB -1.006 30.856 31.823 0.065 0.000 0.664 510 V HN 0.577 nan 8.190 nan 0.000 0.453 511 A N 0.035 122.876 122.820 0.036 0.000 1.940 511 A HA -0.083 4.237 4.320 0.000 0.000 0.219 511 A C 2.340 179.938 177.584 0.023 0.000 1.176 511 A CA 1.980 54.034 52.037 0.028 0.000 0.631 511 A CB -1.384 17.632 19.000 0.026 0.000 0.814 511 A HN 0.650 nan 8.150 nan 0.000 0.446 512 G N -0.203 108.609 108.800 0.020 0.000 2.418 512 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 512 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 512 G C 1.549 176.460 174.900 0.018 0.000 1.158 512 G CA 1.068 46.178 45.100 0.016 0.000 0.771 512 G HN 0.444 nan 8.290 nan 0.000 0.545 513 L N -0.371 120.865 121.223 0.022 0.000 2.093 513 L HA 0.053 4.393 4.340 0.000 0.000 0.208 513 L C 3.029 179.915 176.870 0.026 0.000 1.085 513 L CA 0.812 55.666 54.840 0.024 0.000 0.755 513 L CB -0.234 41.841 42.059 0.027 0.000 0.904 513 L HN 0.212 nan 8.230 nan 0.000 0.435 514 M N -0.910 118.706 119.600 0.027 0.000 2.349 514 M HA -0.127 4.353 4.480 0.000 0.000 0.266 514 M C 2.161 178.477 176.300 0.026 0.000 1.076 514 M CA 1.496 56.813 55.300 0.028 0.000 1.126 514 M CB -0.035 32.583 32.600 0.029 0.000 1.392 514 M HN 0.210 nan 8.290 nan 0.000 0.440 515 I N -0.173 120.411 120.570 0.023 0.000 2.439 515 I HA -0.188 3.982 4.170 0.000 0.000 0.251 515 I C 1.821 177.951 176.117 0.022 0.000 1.139 515 I CA 1.233 62.545 61.300 0.021 0.000 1.438 515 I CB -0.178 37.833 38.000 0.018 0.000 1.085 515 I HN 0.324 nan 8.210 nan 0.000 0.427 516 T N -2.496 112.072 114.554 0.023 0.000 3.272 516 T HA 0.103 4.453 4.350 0.000 0.000 0.250 516 T C 0.613 175.331 174.700 0.030 0.000 1.082 516 T CA -0.166 61.948 62.100 0.024 0.000 0.968 516 T CB -0.761 68.120 68.868 0.021 0.000 1.015 516 T HN -0.004 nan 8.240 nan 0.000 0.563 517 T N 2.340 116.913 114.554 0.031 0.000 2.780 517 T HA 0.302 4.652 4.350 0.000 0.000 0.294 517 T C 0.603 175.329 174.700 0.043 0.000 0.949 517 T CA -0.556 61.566 62.100 0.037 0.000 1.074 517 T CB 1.619 70.508 68.868 0.035 0.000 0.910 517 T HN 0.122 nan 8.240 nan 0.000 0.501 518 E N 0.476 120.710 120.200 0.057 0.000 2.441 518 E HA 0.156 4.506 4.350 0.000 0.000 0.212 518 E C 0.089 176.753 176.600 0.106 0.000 0.840 518 E CA 0.149 56.600 56.400 0.085 0.000 1.143 518 E CB 0.892 30.653 29.700 0.101 0.000 1.153 518 E HN 0.577 nan 8.360 nan 0.000 0.539 519 C N 1.061 120.399 119.300 0.064 0.000 2.547 519 C HA 0.706 5.166 4.460 0.000 0.000 0.313 519 C C -1.005 173.959 174.990 -0.043 0.000 1.191 519 C CA -0.517 58.483 59.018 -0.031 0.000 1.474 519 C CB 0.191 27.948 27.740 0.028 0.000 2.081 519 C HN 0.158 nan 8.230 nan 0.000 0.476 520 M N 5.357 124.912 119.600 -0.075 0.000 2.326 520 M HA 0.553 5.033 4.480 0.000 0.000 0.306 520 M C -1.113 175.242 176.300 0.092 0.000 1.054 520 M CA -0.501 54.843 55.300 0.074 0.000 0.922 520 M CB 2.109 34.864 32.600 0.260 0.000 1.632 520 M HN 0.384 nan 8.290 nan 0.000 0.436 521 V N 1.793 121.715 119.914 0.013 0.000 2.407 521 V HA 0.660 4.780 4.120 0.000 0.000 0.291 521 V C -0.289 175.730 176.094 -0.126 0.000 1.018 521 V CA -0.398 61.880 62.300 -0.038 0.000 0.842 521 V CB 1.768 33.568 31.823 -0.037 0.000 0.996 521 V HN 0.934 nan 8.190 nan 0.000 0.426 522 T N 2.169 116.585 114.554 -0.230 0.000 2.838 522 T HA 0.451 4.801 4.350 0.000 0.000 0.292 522 T C -1.089 173.481 174.700 -0.215 0.000 1.113 522 T CA -0.543 61.373 62.100 -0.307 0.000 1.008 522 T CB 1.884 70.392 68.868 -0.598 0.000 1.259 522 T HN 0.616 nan 8.240 nan 0.000 0.520 523 D N 1.382 121.676 120.400 -0.176 0.000 2.382 523 D HA 0.303 4.943 4.640 0.000 0.000 0.240 523 D C -0.131 176.106 176.300 -0.105 0.000 1.146 523 D CA -0.048 53.886 54.000 -0.111 0.000 0.897 523 D CB 0.475 41.224 40.800 -0.084 0.000 1.197 523 D HN 0.331 nan 8.370 nan 0.000 0.432 524 L N 3.480 124.670 121.223 -0.055 0.000 2.331 524 L HA 0.292 4.632 4.340 0.000 0.000 0.278 524 L C -1.614 175.242 176.870 -0.023 0.000 1.106 524 L CA -0.956 53.868 54.840 -0.026 0.000 0.824 524 L CB 0.212 42.268 42.059 -0.006 0.000 1.142 524 L HN 0.373 nan 8.230 nan 0.000 0.443 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 525 P CB 0.000 31.706 31.700 0.011 0.000 0.726