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 1gr5_1_H DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSXXCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE XXQFDRGYLS 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 LXXGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEXXV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.115 123.935 122.820 0.001 0.000 2.540 3 A HA 0.507 4.827 4.320 0.000 0.000 0.239 3 A C 0.288 177.874 177.584 0.005 0.000 1.061 3 A CA 0.443 52.485 52.037 0.008 0.000 0.758 3 A CB -0.164 18.843 19.000 0.013 0.000 0.991 3 A HN 0.610 nan 8.150 nan 0.000 0.502 4 K N 1.282 121.690 120.400 0.013 0.000 2.211 4 K HA 0.493 4.813 4.320 0.000 0.000 0.237 4 K C -1.085 175.542 176.600 0.045 0.000 1.002 4 K CA -0.697 55.596 56.287 0.011 0.000 0.885 4 K CB 1.296 33.801 32.500 0.008 0.000 1.136 4 K HN 0.722 nan 8.250 nan 0.000 0.448 5 D N 0.726 121.167 120.400 0.068 0.000 2.502 5 D HA 0.386 5.026 4.640 0.000 0.000 0.249 5 D C -1.379 175.076 176.300 0.260 0.000 1.092 5 D CA -0.586 53.522 54.000 0.180 0.000 0.839 5 D CB 1.523 42.480 40.800 0.262 0.000 1.264 5 D HN 0.069 nan 8.370 nan 0.000 0.511 6 V N 3.793 123.815 119.914 0.180 0.000 2.540 6 V HA 0.515 4.635 4.120 0.000 0.000 0.302 6 V C -0.058 175.990 176.094 -0.076 0.000 1.035 6 V CA -0.781 61.544 62.300 0.042 0.000 0.873 6 V CB 1.998 33.806 31.823 -0.025 0.000 0.992 6 V HN 0.390 nan 8.190 nan 0.000 0.428 7 K N 3.461 123.692 120.400 -0.283 0.000 2.427 7 K HA 0.720 5.040 4.320 0.000 0.000 0.252 7 K C -1.671 174.684 176.600 -0.408 0.000 0.931 7 K CA -0.443 55.653 56.287 -0.320 0.000 0.793 7 K CB 2.406 34.554 32.500 -0.587 0.000 1.211 7 K HN 0.458 nan 8.250 nan 0.000 0.426 8 F N 0.208 120.114 119.950 -0.072 0.000 2.556 8 F HA 0.428 4.955 4.527 -0.000 0.000 0.327 8 F C 1.437 177.210 175.800 -0.045 0.000 1.059 8 F CA 0.124 58.101 58.000 -0.039 0.000 0.953 8 F CB 1.493 40.480 39.000 -0.023 0.000 1.227 8 F HN 0.813 nan 8.300 nan 0.000 0.478 9 G N 1.743 110.647 108.800 0.173 0.000 2.698 9 G HA2 -0.482 3.478 3.960 0.000 0.000 0.346 9 G HA3 -0.482 3.478 3.960 0.000 0.000 0.346 9 G C 1.413 176.333 174.900 0.033 0.000 1.287 9 G CA 1.040 46.191 45.100 0.086 0.000 0.990 9 G HN 0.825 nan 8.290 nan 0.000 0.545 10 N N 1.049 119.764 118.700 0.024 0.000 2.094 10 N HA -0.161 4.579 4.740 0.000 0.000 0.191 10 N C 1.843 177.341 175.510 -0.020 0.000 1.023 10 N CA 2.407 55.458 53.050 0.002 0.000 0.857 10 N CB -0.348 38.141 38.487 0.003 0.000 1.013 10 N HN 0.597 nan 8.380 nan 0.000 0.426 11 D N 0.157 120.541 120.400 -0.027 0.000 2.149 11 D HA -0.073 4.567 4.640 0.000 0.000 0.198 11 D C 1.847 178.062 176.300 -0.142 0.000 0.990 11 D CA 1.441 55.394 54.000 -0.079 0.000 0.839 11 D CB -0.169 40.583 40.800 -0.079 0.000 0.948 11 D HN 0.436 nan 8.370 nan 0.000 0.460 12 A N 0.233 122.978 122.820 -0.124 0.000 1.975 12 A HA 0.181 4.501 4.320 0.000 0.000 0.215 12 A C 2.302 179.850 177.584 -0.059 0.000 1.170 12 A CA 1.365 53.318 52.037 -0.141 0.000 0.656 12 A CB -0.818 18.116 19.000 -0.110 0.000 0.821 12 A HN 0.286 nan 8.150 nan 0.000 0.449 13 G N 0.203 108.983 108.800 -0.033 0.000 2.402 13 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 13 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 13 G C 1.607 176.500 174.900 -0.011 0.000 1.162 13 G CA 1.796 46.890 45.100 -0.011 0.000 0.777 13 G HN 0.871 nan 8.290 nan 0.000 0.539 14 V N -1.111 118.789 119.914 -0.023 0.000 2.358 14 V HA -0.033 4.087 4.120 0.000 0.000 0.246 14 V C 2.520 178.608 176.094 -0.010 0.000 1.047 14 V CA 1.934 64.224 62.300 -0.017 0.000 1.035 14 V CB -0.555 31.254 31.823 -0.024 0.000 0.658 14 V HN 0.048 nan 8.190 nan 0.000 0.452 15 K N 0.080 120.466 120.400 -0.022 0.000 2.097 15 K HA 0.027 4.347 4.320 0.000 0.000 0.206 15 K C 2.181 178.809 176.600 0.047 0.000 1.049 15 K CA 1.957 58.253 56.287 0.016 0.000 0.933 15 K CB -0.553 31.952 32.500 0.009 0.000 0.717 15 K HN 0.554 nan 8.250 nan 0.000 0.442 16 M N -0.078 119.544 119.600 0.036 0.000 2.156 16 M HA -0.137 4.343 4.480 0.000 0.000 0.264 16 M C 2.131 178.447 176.300 0.027 0.000 1.067 16 M CA 0.967 56.291 55.300 0.040 0.000 1.131 16 M CB -0.285 32.334 32.600 0.032 0.000 1.368 16 M HN 0.001 nan 8.290 nan 0.000 0.416 17 L N 0.651 121.885 121.223 0.018 0.000 2.046 17 L HA -0.177 4.163 4.340 0.000 0.000 0.208 17 L C 2.390 179.270 176.870 0.016 0.000 1.077 17 L CA 1.901 56.749 54.840 0.015 0.000 0.747 17 L CB -0.513 41.552 42.059 0.010 0.000 0.896 17 L HN 0.162 nan 8.230 nan 0.000 0.432 18 R N -0.951 119.560 120.500 0.017 0.000 2.081 18 R HA -0.074 4.266 4.340 0.000 0.000 0.235 18 R C 2.232 178.544 176.300 0.021 0.000 1.131 18 R CA 1.158 57.269 56.100 0.018 0.000 0.960 18 R CB -1.047 29.265 30.300 0.020 0.000 0.856 18 R HN 0.539 nan 8.270 nan 0.000 0.436 19 G N 1.025 109.841 108.800 0.027 0.000 2.418 19 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 19 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 19 G C 1.560 176.471 174.900 0.018 0.000 1.158 19 G CA 1.165 46.280 45.100 0.026 0.000 0.771 19 G HN 0.316 nan 8.290 nan 0.000 0.545 20 V N -0.595 119.330 119.914 0.018 0.000 2.515 20 V HA -0.086 4.034 4.120 0.000 0.000 0.250 20 V C 2.264 178.365 176.094 0.012 0.000 1.058 20 V CA 2.064 64.373 62.300 0.014 0.000 1.064 20 V CB -0.594 31.238 31.823 0.015 0.000 0.675 20 V HN 0.163 nan 8.190 nan 0.000 0.461 21 N N 1.031 119.739 118.700 0.012 0.000 2.188 21 N HA -0.058 4.682 4.740 0.000 0.000 0.184 21 N C 1.790 177.305 175.510 0.009 0.000 1.018 21 N CA 1.695 54.751 53.050 0.010 0.000 0.858 21 N CB -0.568 37.925 38.487 0.010 0.000 0.989 21 N HN 0.490 nan 8.380 nan 0.000 0.426 22 V N 1.418 121.338 119.914 0.010 0.000 2.343 22 V HA -0.159 3.961 4.120 0.000 0.000 0.247 22 V C 2.334 178.432 176.094 0.006 0.000 1.051 22 V CA 1.135 63.440 62.300 0.008 0.000 1.036 22 V CB -0.524 31.305 31.823 0.010 0.000 0.654 22 V HN 0.236 nan 8.190 nan 0.000 0.451 23 L N 0.294 121.521 121.223 0.006 0.000 2.023 23 L HA -0.031 4.309 4.340 0.000 0.000 0.205 23 L C 2.515 179.387 176.870 0.004 0.000 1.073 23 L CA 1.968 56.810 54.840 0.004 0.000 0.745 23 L CB -0.605 41.456 42.059 0.003 0.000 0.900 23 L HN 0.221 nan 8.230 nan 0.000 0.435 24 A N -0.291 122.532 122.820 0.006 0.000 1.883 24 A HA -0.256 4.064 4.320 0.000 0.000 0.217 24 A C 1.906 179.494 177.584 0.006 0.000 1.186 24 A CA 2.090 54.131 52.037 0.007 0.000 0.624 24 A CB -0.927 18.079 19.000 0.009 0.000 0.822 24 A HN 0.560 nan 8.150 nan 0.000 0.444 25 D N -0.004 120.400 120.400 0.006 0.000 2.117 25 D HA -0.043 4.597 4.640 0.000 0.000 0.197 25 D C 2.204 178.506 176.300 0.004 0.000 0.987 25 D CA 1.583 55.586 54.000 0.005 0.000 0.829 25 D CB -0.431 40.372 40.800 0.005 0.000 0.961 25 D HN 0.430 nan 8.370 nan 0.000 0.460 26 A N 0.277 123.099 122.820 0.003 0.000 1.930 26 A HA -0.110 4.210 4.320 0.000 0.000 0.217 26 A C 2.446 180.031 177.584 0.001 0.000 1.175 26 A CA 1.142 53.180 52.037 0.002 0.000 0.627 26 A CB -0.543 18.457 19.000 0.001 0.000 0.815 26 A HN 0.157 nan 8.150 nan 0.000 0.443 27 V N 1.197 121.112 119.914 0.002 0.000 2.346 27 V HA -0.228 3.892 4.120 0.000 0.000 0.244 27 V C 2.484 178.580 176.094 0.003 0.000 1.037 27 V CA 2.109 64.410 62.300 0.002 0.000 1.029 27 V CB -0.710 31.115 31.823 0.002 0.000 0.663 27 V HN 0.839 nan 8.190 nan 0.000 0.454 28 K N 1.707 122.109 120.400 0.005 0.000 2.360 28 K HA -0.119 4.201 4.320 0.000 0.000 0.201 28 K C 1.790 178.393 176.600 0.005 0.000 1.046 28 K CA 1.751 58.041 56.287 0.006 0.000 0.945 28 K CB -0.723 31.781 32.500 0.007 0.000 0.750 28 K HN 0.499 nan 8.250 nan 0.000 0.464 29 V N -0.172 119.744 119.914 0.003 0.000 3.078 29 V HA -0.100 4.020 4.120 0.000 0.000 0.265 29 V C 1.839 177.935 176.094 0.002 0.000 1.122 29 V CA 1.567 63.868 62.300 0.003 0.000 1.141 29 V CB -1.028 30.796 31.823 0.002 0.000 0.735 29 V HN 0.525 nan 8.190 nan 0.000 0.498 30 T N -1.990 112.566 114.554 0.002 0.000 3.206 30 T HA 0.400 4.750 4.350 0.000 0.000 0.253 30 T C 0.137 174.839 174.700 0.003 0.000 1.042 30 T CA -0.280 61.821 62.100 0.002 0.000 0.931 30 T CB -0.080 68.788 68.868 0.001 0.000 1.029 30 T HN 0.338 nan 8.240 nan 0.000 0.564 31 L N 2.379 123.605 121.223 0.005 0.000 2.305 31 L HA 0.671 5.011 4.340 0.000 0.000 0.281 31 L C 0.674 177.549 176.870 0.007 0.000 1.085 31 L CA 1.296 56.140 54.840 0.007 0.000 0.813 31 L CB -0.002 42.062 42.059 0.009 0.000 1.157 31 L HN 0.645 nan 8.230 nan 0.000 0.436 32 G N 4.746 113.549 108.800 0.005 0.000 2.757 32 G HA2 -0.165 3.795 3.960 0.000 0.000 0.638 32 G HA3 -0.165 3.795 3.960 0.000 0.000 0.638 32 G C -1.960 172.937 174.900 -0.004 0.000 1.344 32 G CA -0.268 44.833 45.100 0.002 0.000 0.855 32 G HN 0.608 nan 8.290 nan 0.000 0.537 33 P HA 0.034 nan 4.420 nan 0.000 0.223 33 P C 0.804 178.095 177.300 -0.015 0.000 1.151 33 P CA 1.131 64.220 63.100 -0.018 0.000 0.787 33 P CB 0.141 31.821 31.700 -0.034 0.000 0.788 34 K N 0.491 120.886 120.400 -0.008 0.000 2.681 34 K HA 0.275 4.595 4.320 0.000 0.000 0.211 34 K C 0.913 177.513 176.600 0.000 0.000 1.075 34 K CA -0.259 56.026 56.287 -0.003 0.000 1.141 34 K CB 0.260 32.762 32.500 0.004 0.000 0.896 34 K HN 0.042 nan 8.250 nan 0.000 0.470 35 G N 1.573 110.373 108.800 -0.001 0.000 2.398 35 G HA2 0.075 4.035 3.960 0.000 0.000 0.246 35 G HA3 0.075 4.035 3.960 0.000 0.000 0.246 35 G C 0.203 175.103 174.900 -0.001 0.000 1.289 35 G CA -0.372 44.728 45.100 0.000 0.000 0.869 35 G HN 0.072 nan 8.290 nan 0.000 0.543 36 R N 1.512 122.012 120.500 -0.000 0.000 2.577 36 R HA 0.166 4.506 4.340 0.000 0.000 0.269 36 R C 0.111 176.409 176.300 -0.003 0.000 1.084 36 R CA -0.554 55.546 56.100 -0.001 0.000 1.163 36 R CB 0.406 30.705 30.300 -0.001 0.000 1.100 36 R HN 0.623 nan 8.270 nan 0.000 0.547 37 N N -0.903 117.795 118.700 -0.004 0.000 2.493 37 N HA 0.321 5.061 4.740 0.000 0.000 0.275 37 N C -0.988 174.520 175.510 -0.004 0.000 1.186 37 N CA -0.357 52.690 53.050 -0.005 0.000 0.978 37 N CB 1.160 39.644 38.487 -0.006 0.000 1.184 37 N HN 0.105 nan 8.380 nan 0.000 0.487 38 V N 1.503 121.414 119.914 -0.005 0.000 2.577 38 V HA 0.292 4.412 4.120 0.000 0.000 0.303 38 V C -0.646 175.444 176.094 -0.006 0.000 1.042 38 V CA -0.828 61.469 62.300 -0.005 0.000 0.872 38 V CB 1.865 33.685 31.823 -0.004 0.000 0.998 38 V HN 0.328 nan 8.190 nan 0.000 0.423 39 V N 6.426 126.336 119.914 -0.007 0.000 2.406 39 V HA 0.417 4.537 4.120 0.000 0.000 0.272 39 V C -0.102 175.988 176.094 -0.007 0.000 1.043 39 V CA -0.336 61.959 62.300 -0.008 0.000 0.915 39 V CB 1.209 33.027 31.823 -0.009 0.000 0.988 39 V HN 0.620 nan 8.190 nan 0.000 0.466 40 L N 3.876 125.094 121.223 -0.008 0.000 2.277 40 L HA 0.433 4.773 4.340 0.000 0.000 0.284 40 L C 0.004 176.870 176.870 -0.006 0.000 1.028 40 L CA -0.622 54.215 54.840 -0.006 0.000 0.835 40 L CB 1.248 43.303 42.059 -0.006 0.000 1.215 40 L HN 0.538 nan 8.230 nan 0.000 0.425 41 D N 4.165 124.563 120.400 -0.003 0.000 2.451 41 D HA -0.016 4.624 4.640 0.000 0.000 0.254 41 D C 0.011 176.313 176.300 0.004 0.000 1.204 41 D CA 0.362 54.361 54.000 -0.002 0.000 0.896 41 D CB 0.709 41.510 40.800 0.002 0.000 1.136 41 D HN 0.155 nan 8.370 nan 0.000 0.499 42 K N 2.439 122.841 120.400 0.002 0.000 2.270 42 K HA 0.106 4.426 4.320 0.000 0.000 0.276 42 K C 1.178 177.802 176.600 0.041 0.000 1.023 42 K CA -0.195 56.102 56.287 0.015 0.000 0.955 42 K CB 1.267 33.767 32.500 0.000 0.000 0.975 42 K HN 0.394 nan 8.250 nan 0.000 0.471 43 S N 1.522 117.263 115.700 0.068 0.000 2.383 43 S HA -0.132 4.338 4.470 0.000 0.000 0.229 43 S C 0.332 175.049 174.600 0.194 0.000 1.030 43 S CA 1.063 59.322 58.200 0.099 0.000 1.002 43 S CB -0.115 63.136 63.200 0.085 0.000 0.829 43 S HN 0.547 nan 8.310 nan 0.000 0.467 44 F N 0.360 120.306 119.950 -0.006 0.000 2.573 44 F HA 0.578 5.105 4.527 0.000 0.000 0.316 44 F C 0.260 176.057 175.800 -0.006 0.000 1.148 44 F CA 0.274 58.270 58.000 -0.005 0.000 0.940 44 F CB 0.953 39.950 39.000 -0.005 0.000 1.214 44 F HN 0.304 nan 8.300 nan 0.000 0.448 45 G N 2.808 111.255 108.800 -0.589 0.000 2.512 45 G HA2 0.380 4.340 3.960 0.000 0.000 0.210 45 G HA3 0.380 4.340 3.960 0.000 0.000 0.210 45 G C -1.030 173.736 174.900 -0.223 0.000 1.295 45 G CA -0.374 44.427 45.100 -0.498 0.000 0.934 45 G HN 1.526 nan 8.290 nan 0.000 0.554 46 A N 0.965 123.686 122.820 -0.166 0.000 2.388 46 A HA 0.727 5.047 4.320 0.000 0.000 0.257 46 A C -1.492 176.053 177.584 -0.066 0.000 1.095 46 A CA -0.240 51.738 52.037 -0.098 0.000 0.791 46 A CB -0.157 18.794 19.000 -0.082 0.000 1.029 46 A HN 0.654 nan 8.150 nan 0.000 0.489 47 P HA 0.188 nan 4.420 nan 0.000 0.269 47 P C -0.119 177.165 177.300 -0.026 0.000 1.215 47 P CA 0.149 63.232 63.100 -0.029 0.000 0.780 47 P CB 0.409 32.095 31.700 -0.023 0.000 0.898 48 T N 2.881 117.424 114.554 -0.018 0.000 2.869 48 T HA 0.338 4.688 4.350 0.000 0.000 0.295 48 T C 0.225 174.916 174.700 -0.015 0.000 0.987 48 T CA -0.029 62.061 62.100 -0.016 0.000 1.109 48 T CB 0.043 68.903 68.868 -0.012 0.000 0.932 48 T HN 0.132 nan 8.240 nan 0.000 0.518 49 I N 4.514 125.075 120.570 -0.015 0.000 2.362 49 I HA 0.405 4.575 4.170 0.000 0.000 0.289 49 I C 0.562 176.673 176.117 -0.011 0.000 0.994 49 I CA -0.638 60.655 61.300 -0.013 0.000 1.158 49 I CB 0.873 38.864 38.000 -0.014 0.000 1.315 49 I HN 0.734 nan 8.210 nan 0.000 0.451 50 T N 2.283 116.832 114.554 -0.009 0.000 2.883 50 T HA 0.562 4.912 4.350 0.000 0.000 0.301 50 T C 0.072 174.768 174.700 -0.006 0.000 1.158 50 T CA -0.838 61.257 62.100 -0.008 0.000 1.007 50 T CB 2.813 71.676 68.868 -0.008 0.000 1.186 50 T HN 0.548 nan 8.240 nan 0.000 0.499 51 K N -0.351 120.046 120.400 -0.005 0.000 2.483 51 K HA 0.229 4.549 4.320 0.000 0.000 0.206 51 K C -0.558 176.040 176.600 -0.002 0.000 1.086 51 K CA -0.366 55.919 56.287 -0.004 0.000 1.052 51 K CB 0.615 33.112 32.500 -0.004 0.000 0.904 51 K HN 0.556 nan 8.250 nan 0.000 0.557 52 D N 0.305 120.704 120.400 -0.003 0.000 2.313 52 D HA 0.133 4.773 4.640 0.000 0.000 0.239 52 D C 1.124 177.423 176.300 -0.001 0.000 1.142 52 D CA -0.148 53.851 54.000 -0.001 0.000 0.847 52 D CB 1.449 42.248 40.800 -0.003 0.000 1.082 52 D HN 0.174 nan 8.370 nan 0.000 0.480 53 G N 2.575 111.375 108.800 0.001 0.000 2.440 53 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 53 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 53 G C 1.545 176.443 174.900 -0.002 0.000 1.154 53 G CA 0.938 46.038 45.100 0.001 0.000 0.767 53 G HN 0.486 nan 8.290 nan 0.000 0.552 54 V N 1.327 121.241 119.914 -0.001 0.000 2.287 54 V HA -0.224 3.896 4.120 0.000 0.000 0.248 54 V C 3.074 179.163 176.094 -0.009 0.000 1.053 54 V CA 2.292 64.589 62.300 -0.005 0.000 1.027 54 V CB -0.904 30.919 31.823 -0.001 0.000 0.646 54 V HN 0.365 nan 8.190 nan 0.000 0.447 55 S N -0.023 115.672 115.700 -0.009 0.000 2.383 55 S HA -0.156 4.314 4.470 0.000 0.000 0.229 55 S C 1.987 176.581 174.600 -0.010 0.000 1.030 55 S CA 1.537 59.730 58.200 -0.011 0.000 1.002 55 S CB -0.273 62.921 63.200 -0.011 0.000 0.829 55 S HN 0.420 nan 8.310 nan 0.000 0.467 56 V N 1.948 121.858 119.914 -0.008 0.000 2.323 56 V HA -0.134 3.986 4.120 0.000 0.000 0.244 56 V C 2.699 178.789 176.094 -0.007 0.000 1.041 56 V CA 1.563 63.860 62.300 -0.006 0.000 1.025 56 V CB -1.296 30.524 31.823 -0.004 0.000 0.656 56 V HN 0.531 nan 8.190 nan 0.000 0.451 57 A N 0.252 123.068 122.820 -0.008 0.000 1.908 57 A HA -0.269 4.051 4.320 0.000 0.000 0.218 57 A C 2.340 179.917 177.584 -0.012 0.000 1.181 57 A CA 2.031 54.063 52.037 -0.009 0.000 0.627 57 A CB -0.566 18.427 19.000 -0.011 0.000 0.818 57 A HN 0.534 nan 8.150 nan 0.000 0.445 58 R N -0.435 120.057 120.500 -0.014 0.000 2.159 58 R HA -0.107 4.233 4.340 0.000 0.000 0.237 58 R C 1.504 177.795 176.300 -0.015 0.000 1.131 58 R CA 1.299 57.389 56.100 -0.017 0.000 0.982 58 R CB -0.176 30.113 30.300 -0.019 0.000 0.868 58 R HN 0.512 nan 8.270 nan 0.000 0.453 59 E N 0.304 120.497 120.200 -0.012 0.000 2.435 59 E HA 0.012 4.362 4.350 0.000 0.000 0.195 59 E C 0.393 176.988 176.600 -0.008 0.000 1.029 59 E CA 0.248 56.642 56.400 -0.009 0.000 0.865 59 E CB 0.250 29.946 29.700 -0.007 0.000 0.833 59 E HN 0.175 nan 8.360 nan 0.000 0.510 60 I N 2.196 122.762 120.570 -0.008 0.000 2.505 60 I HA 0.107 4.277 4.170 0.000 0.000 0.287 60 I C 0.348 176.460 176.117 -0.008 0.000 1.104 60 I CA 0.353 61.649 61.300 -0.006 0.000 1.387 60 I CB -0.128 37.869 38.000 -0.005 0.000 1.404 60 I HN -0.028 nan 8.210 nan 0.000 0.528 61 E N 6.130 126.326 120.200 -0.006 0.000 2.343 61 E HA 0.461 4.811 4.350 0.000 0.000 0.286 61 E C -1.831 174.766 176.600 -0.005 0.000 0.915 61 E CA -0.648 55.747 56.400 -0.009 0.000 0.784 61 E CB 1.701 31.394 29.700 -0.011 0.000 1.251 61 E HN 0.276 nan 8.360 nan 0.000 0.407 62 L N 3.098 124.318 121.223 -0.004 0.000 2.352 62 L HA 0.374 4.714 4.340 0.000 0.000 0.269 62 L C 1.513 178.382 176.870 -0.002 0.000 1.034 62 L CA -0.038 54.802 54.840 0.001 0.000 0.806 62 L CB 1.146 43.211 42.059 0.009 0.000 1.244 62 L HN 0.740 nan 8.230 nan 0.000 0.447 63 E N -0.015 120.188 120.200 0.004 0.000 2.046 63 E HA -0.142 4.208 4.350 0.000 0.000 0.190 63 E C 0.259 176.861 176.600 0.005 0.000 0.982 63 E CA 0.392 56.794 56.400 0.002 0.000 0.800 63 E CB 0.186 29.890 29.700 0.007 0.000 0.756 63 E HN 0.694 nan 8.360 nan 0.000 0.449 64 D N 0.886 121.300 120.400 0.023 0.000 2.363 64 D HA -0.068 4.572 4.640 0.000 0.000 0.263 64 D C 0.715 177.029 176.300 0.024 0.000 1.258 64 D CA 0.036 54.065 54.000 0.049 0.000 0.907 64 D CB 0.822 41.672 40.800 0.083 0.000 1.107 64 D HN 0.029 nan 8.370 nan 0.000 0.495 65 K N 3.489 123.866 120.400 -0.039 0.000 2.059 65 K HA -0.208 4.112 4.320 0.000 0.000 0.212 65 K C 1.883 178.354 176.600 -0.215 0.000 1.050 65 K CA 1.392 57.570 56.287 -0.181 0.000 0.927 65 K CB -0.377 31.916 32.500 -0.345 0.000 0.714 65 K HN 0.518 nan 8.250 nan 0.000 0.447 66 F N 1.441 121.380 119.950 -0.018 0.000 2.163 66 F HA -0.078 4.449 4.527 0.000 0.000 0.297 66 F C 2.420 178.210 175.800 -0.017 0.000 1.094 66 F CA 1.074 59.061 58.000 -0.022 0.000 1.290 66 F CB -0.392 38.594 39.000 -0.023 0.000 1.017 66 F HN 0.129 nan 8.300 nan 0.000 0.483 67 E N -0.058 120.245 120.200 0.171 0.000 2.110 67 E HA -0.246 4.104 4.350 0.000 0.000 0.193 67 E C 1.808 178.437 176.600 0.049 0.000 0.988 67 E CA 1.255 57.710 56.400 0.092 0.000 0.804 67 E CB -0.345 29.397 29.700 0.069 0.000 0.745 67 E HN 0.281 nan 8.360 nan 0.000 0.458 68 N N 0.704 119.419 118.700 0.024 0.000 2.166 68 N HA -0.140 4.600 4.740 0.000 0.000 0.186 68 N C 1.701 177.207 175.510 -0.007 0.000 1.019 68 N CA 1.190 54.238 53.050 -0.002 0.000 0.856 68 N CB 0.013 38.485 38.487 -0.025 0.000 0.993 68 N HN 0.094 nan 8.380 nan 0.000 0.426 69 M N -0.879 118.716 119.600 -0.008 0.000 2.117 69 M HA -0.046 4.434 4.480 0.000 0.000 0.262 69 M C 2.155 178.463 176.300 0.014 0.000 1.065 69 M CA 1.698 56.993 55.300 -0.008 0.000 1.114 69 M CB -0.581 32.016 32.600 -0.005 0.000 1.361 69 M HN 0.297 nan 8.290 nan 0.000 0.408 70 G N -0.192 108.628 108.800 0.034 0.000 2.418 70 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 70 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 70 G C 1.615 176.525 174.900 0.017 0.000 1.158 70 G CA 0.929 46.047 45.100 0.030 0.000 0.771 70 G HN 0.540 nan 8.290 nan 0.000 0.545 71 A N 0.055 122.883 122.820 0.013 0.000 1.930 71 A HA -0.024 4.296 4.320 0.000 0.000 0.217 71 A C 2.369 179.953 177.584 -0.001 0.000 1.175 71 A CA 1.720 53.761 52.037 0.006 0.000 0.627 71 A CB -0.249 18.754 19.000 0.005 0.000 0.815 71 A HN 0.310 nan 8.150 nan 0.000 0.443 72 Q N -0.735 119.063 119.800 -0.005 0.000 2.297 72 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 72 Q C 2.022 178.016 176.000 -0.010 0.000 0.962 72 Q CA 1.045 56.841 55.803 -0.011 0.000 0.879 72 Q CB -0.398 28.330 28.738 -0.017 0.000 0.947 72 Q HN 0.768 nan 8.270 nan 0.000 0.462 73 M N 0.110 119.708 119.600 -0.002 0.000 2.123 73 M HA -0.107 4.373 4.480 0.000 0.000 0.263 73 M C 2.186 178.487 176.300 0.002 0.000 1.069 73 M CA 1.278 56.578 55.300 0.001 0.000 1.133 73 M CB -0.254 32.352 32.600 0.009 0.000 1.356 73 M HN 0.096 nan 8.290 nan 0.000 0.415 74 V N -2.344 117.572 119.914 0.005 0.000 2.970 74 V HA -0.079 4.041 4.120 0.000 0.000 0.260 74 V C 2.098 178.189 176.094 -0.004 0.000 1.100 74 V CA 1.187 63.491 62.300 0.006 0.000 1.122 74 V CB -0.978 30.851 31.823 0.010 0.000 0.721 74 V HN 0.329 nan 8.190 nan 0.000 0.483 75 K N 0.561 120.955 120.400 -0.010 0.000 2.362 75 K HA -0.095 4.225 4.320 0.000 0.000 0.200 75 K C 2.007 178.586 176.600 -0.035 0.000 1.046 75 K CA 0.999 57.275 56.287 -0.019 0.000 0.952 75 K CB -0.117 32.371 32.500 -0.019 0.000 0.753 75 K HN 0.541 nan 8.250 nan 0.000 0.466 76 E N 0.384 120.563 120.200 -0.034 0.000 2.208 76 E HA -0.086 4.264 4.350 0.000 0.000 0.193 76 E C 1.969 178.514 176.600 -0.090 0.000 0.988 76 E CA 0.492 56.858 56.400 -0.056 0.000 0.828 76 E CB 0.062 29.740 29.700 -0.035 0.000 0.763 76 E HN 0.058 nan 8.360 nan 0.000 0.478 77 V N 1.504 121.387 119.914 -0.051 0.000 2.270 77 V HA -0.241 3.879 4.120 0.000 0.000 0.245 77 V C 2.501 178.539 176.094 -0.094 0.000 1.043 77 V CA 1.863 64.137 62.300 -0.044 0.000 1.014 77 V CB -0.966 30.868 31.823 0.019 0.000 0.645 77 V HN 0.226 nan 8.190 nan 0.000 0.447 78 A N 1.109 123.894 122.820 -0.060 0.000 1.883 78 A HA -0.238 4.082 4.320 0.000 0.000 0.217 78 A C 2.566 180.095 177.584 -0.092 0.000 1.186 78 A CA 2.666 54.669 52.037 -0.055 0.000 0.624 78 A CB -0.955 18.026 19.000 -0.030 0.000 0.822 78 A HN 0.692 nan 8.150 nan 0.000 0.444 79 S N -0.021 115.616 115.700 -0.104 0.000 2.368 79 S HA -0.191 4.279 4.470 0.000 0.000 0.225 79 S C 1.867 176.352 174.600 -0.192 0.000 1.030 79 S CA 1.549 59.681 58.200 -0.113 0.000 0.999 79 S CB -0.366 62.780 63.200 -0.090 0.000 0.844 79 S HN 0.611 nan 8.310 nan 0.000 0.459 80 K N 1.615 121.814 120.400 -0.335 0.000 2.057 80 K HA 0.159 4.479 4.320 0.000 0.000 0.206 80 K C 2.576 178.760 176.600 -0.693 0.000 1.050 80 K CA 1.084 56.989 56.287 -0.638 0.000 0.935 80 K CB -0.509 31.333 32.500 -1.096 0.000 0.715 80 K HN 0.469 nan 8.250 nan 0.000 0.439 81 A N 1.671 124.187 122.820 -0.508 0.000 1.969 81 A HA -0.192 4.128 4.320 0.000 0.000 0.218 81 A C 1.902 179.456 177.584 -0.051 0.000 1.169 81 A CA 1.484 53.451 52.037 -0.117 0.000 0.635 81 A CB -0.629 18.387 19.000 0.026 0.000 0.810 81 A HN 0.367 nan 8.150 nan 0.000 0.445 82 N N -0.503 118.150 118.700 -0.079 0.000 2.188 82 N HA -0.160 4.580 4.740 0.000 0.000 0.184 82 N C 0.727 176.222 175.510 -0.025 0.000 1.018 82 N CA 1.392 54.426 53.050 -0.026 0.000 0.858 82 N CB -0.098 38.381 38.487 -0.014 0.000 0.989 82 N HN 0.337 nan 8.380 nan 0.000 0.426 83 D N 0.295 120.658 120.400 -0.062 0.000 2.224 83 D HA -0.001 4.639 4.640 0.000 0.000 0.205 83 D C 1.556 177.844 176.300 -0.020 0.000 0.965 83 D CA 0.592 54.567 54.000 -0.042 0.000 0.852 83 D CB -0.001 40.757 40.800 -0.071 0.000 0.947 83 D HN 0.365 nan 8.370 nan 0.000 0.494 84 A N 0.723 123.546 122.820 0.005 0.000 1.878 84 A HA 0.335 4.655 4.320 0.000 0.000 0.215 84 A C 2.143 179.747 177.584 0.033 0.000 1.310 84 A CA 1.258 53.339 52.037 0.073 0.000 0.612 84 A CB -0.761 18.387 19.000 0.247 0.000 0.989 84 A HN 0.160 nan 8.150 nan 0.000 0.472 85 A N -1.950 120.897 122.820 0.045 0.000 2.016 85 A HA 0.379 4.699 4.320 0.000 0.000 0.217 85 A C 1.969 179.525 177.584 -0.045 0.000 1.162 85 A CA 1.529 53.571 52.037 0.009 0.000 0.662 85 A CB -0.939 18.082 19.000 0.034 0.000 0.812 85 A HN 2.051 nan 8.150 nan 0.000 0.450 86 G N -1.315 107.451 108.800 -0.056 0.000 2.148 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 86 G C -0.108 174.768 174.900 -0.041 0.000 0.981 86 G CA 0.847 45.878 45.100 -0.115 0.000 0.670 86 G HN 0.928 nan 8.290 nan 0.000 0.528 87 D N -3.085 117.310 120.400 -0.008 0.000 2.742 87 D HA 0.565 5.205 4.640 0.000 0.000 0.262 87 D C 0.721 177.032 176.300 0.017 0.000 1.240 87 D CA 1.223 55.229 54.000 0.011 0.000 0.752 87 D CB 0.158 40.960 40.800 0.003 0.000 1.290 87 D HN 1.438 nan 8.370 nan 0.000 0.420 88 G N 0.517 109.329 108.800 0.019 0.000 2.132 88 G HA2 -0.290 3.670 3.960 0.000 0.000 0.228 88 G HA3 -0.290 3.670 3.960 0.000 0.000 0.228 88 G C 1.008 175.924 174.900 0.026 0.000 1.000 88 G CA 1.372 46.486 45.100 0.023 0.000 0.693 88 G HN 0.968 nan 8.290 nan 0.000 0.515 89 T N -2.898 111.667 114.554 0.019 0.000 2.746 89 T HA -0.106 4.244 4.350 0.000 0.000 0.267 89 T C 2.255 176.963 174.700 0.013 0.000 1.039 89 T CA 2.568 64.675 62.100 0.011 0.000 1.142 89 T CB -0.565 68.305 68.868 0.002 0.000 0.866 89 T HN 0.342 nan 8.240 nan 0.000 0.444 90 T N 1.770 116.332 114.554 0.013 0.000 2.821 90 T HA -0.065 4.285 4.350 0.000 0.000 0.267 90 T C 2.209 176.918 174.700 0.016 0.000 1.046 90 T CA 1.738 63.845 62.100 0.012 0.000 1.139 90 T CB -0.880 67.994 68.868 0.010 0.000 0.871 90 T HN 0.497 nan 8.240 nan 0.000 0.454 91 T N 1.930 116.495 114.554 0.019 0.000 2.821 91 T HA 0.016 4.366 4.350 0.000 0.000 0.267 91 T C 2.415 177.132 174.700 0.028 0.000 1.046 91 T CA 1.079 63.193 62.100 0.022 0.000 1.139 91 T CB -0.471 68.411 68.868 0.023 0.000 0.871 91 T HN 0.435 nan 8.240 nan 0.000 0.454 92 A N 1.299 124.140 122.820 0.035 0.000 1.933 92 A HA -0.106 4.214 4.320 0.000 0.000 0.218 92 A C 2.532 180.138 177.584 0.036 0.000 1.175 92 A CA 1.956 54.022 52.037 0.047 0.000 0.628 92 A CB -1.126 17.910 19.000 0.061 0.000 0.814 92 A HN 0.474 nan 8.150 nan 0.000 0.444 93 T N -0.025 114.543 114.554 0.024 0.000 2.821 93 T HA -0.101 4.249 4.350 0.000 0.000 0.267 93 T C 1.954 176.664 174.700 0.018 0.000 1.046 93 T CA 1.742 63.852 62.100 0.018 0.000 1.139 93 T CB -0.626 68.249 68.868 0.011 0.000 0.871 93 T HN 0.635 nan 8.240 nan 0.000 0.454 94 V N -0.109 119.816 119.914 0.018 0.000 2.667 94 V HA 0.068 4.188 4.120 0.000 0.000 0.252 94 V C 2.171 178.275 176.094 0.018 0.000 1.065 94 V CA 1.182 63.491 62.300 0.016 0.000 1.083 94 V CB -1.019 30.813 31.823 0.014 0.000 0.692 94 V HN 0.400 nan 8.190 nan 0.000 0.468 95 L N 0.572 121.808 121.223 0.022 0.000 2.072 95 L HA 0.082 4.422 4.340 0.000 0.000 0.205 95 L C 3.050 179.935 176.870 0.024 0.000 1.079 95 L CA 1.457 56.310 54.840 0.023 0.000 0.752 95 L CB -0.843 41.233 42.059 0.028 0.000 0.906 95 L HN 0.400 nan 8.230 nan 0.000 0.436 96 A N -0.328 122.509 122.820 0.028 0.000 1.865 96 A HA -0.310 4.010 4.320 0.000 0.000 0.217 96 A C 2.253 179.850 177.584 0.022 0.000 1.191 96 A CA 2.030 54.084 52.037 0.029 0.000 0.623 96 A CB -0.737 18.282 19.000 0.032 0.000 0.826 96 A HN 0.489 nan 8.150 nan 0.000 0.444 97 Q N -0.541 119.270 119.800 0.019 0.000 2.096 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 97 Q C 2.181 178.190 176.000 0.014 0.000 0.982 97 Q CA 1.882 57.694 55.803 0.015 0.000 0.850 97 Q CB -0.365 28.381 28.738 0.013 0.000 0.901 97 Q HN 0.606 nan 8.270 nan 0.000 0.422 98 A N 0.735 123.563 122.820 0.014 0.000 1.902 98 A HA -0.158 4.162 4.320 0.000 0.000 0.217 98 A C 1.979 179.570 177.584 0.013 0.000 1.181 98 A CA 1.425 53.470 52.037 0.012 0.000 0.623 98 A CB -0.600 18.408 19.000 0.012 0.000 0.818 98 A HN 0.493 nan 8.150 nan 0.000 0.443 99 I N -0.579 120.000 120.570 0.015 0.000 2.286 99 I HA -0.201 3.969 4.170 0.000 0.000 0.245 99 I C 2.247 178.373 176.117 0.014 0.000 1.104 99 I CA 1.098 62.406 61.300 0.014 0.000 1.397 99 I CB -0.317 37.693 38.000 0.017 0.000 1.072 99 I HN 0.279 nan 8.210 nan 0.000 0.417 100 I N 0.360 120.939 120.570 0.015 0.000 2.252 100 I HA -0.240 3.930 4.170 0.000 0.000 0.245 100 I C 2.566 178.691 176.117 0.012 0.000 1.102 100 I CA 1.388 62.697 61.300 0.015 0.000 1.385 100 I CB -0.558 37.451 38.000 0.016 0.000 1.064 100 I HN 0.216 nan 8.210 nan 0.000 0.414 101 T N 0.376 114.937 114.554 0.011 0.000 2.622 101 T HA -0.170 4.180 4.350 0.000 0.000 0.266 101 T C 1.799 176.504 174.700 0.009 0.000 1.047 101 T CA 1.360 63.466 62.100 0.010 0.000 1.159 101 T CB -0.198 68.675 68.868 0.009 0.000 0.863 101 T HN 0.279 nan 8.240 nan 0.000 0.422 102 E N 0.594 120.799 120.200 0.009 0.000 2.208 102 E HA 0.011 4.361 4.350 0.000 0.000 0.193 102 E C 2.451 179.056 176.600 0.008 0.000 0.988 102 E CA 0.818 57.223 56.400 0.008 0.000 0.828 102 E CB -0.708 28.996 29.700 0.008 0.000 0.763 102 E HN 0.580 nan 8.360 nan 0.000 0.478 103 G N 1.331 110.136 108.800 0.009 0.000 2.414 103 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 103 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 103 G C 1.716 176.622 174.900 0.010 0.000 1.188 103 G CA 0.308 45.414 45.100 0.010 0.000 0.783 103 G HN 0.172 nan 8.290 nan 0.000 0.537 104 L N -0.063 121.166 121.223 0.010 0.000 2.131 104 L HA -0.036 4.304 4.340 0.000 0.000 0.210 104 L C 2.909 179.783 176.870 0.007 0.000 1.092 104 L CA 1.072 55.917 54.840 0.009 0.000 0.759 104 L CB -0.287 41.777 42.059 0.009 0.000 0.903 104 L HN 0.191 nan 8.230 nan 0.000 0.435 105 K N 0.095 120.499 120.400 0.007 0.000 2.097 105 K HA -0.105 4.215 4.320 0.000 0.000 0.205 105 K C 2.234 178.837 176.600 0.005 0.000 1.050 105 K CA 1.250 57.540 56.287 0.005 0.000 0.938 105 K CB -0.162 32.341 32.500 0.005 0.000 0.718 105 K HN 0.274 nan 8.250 nan 0.000 0.442 106 A N 0.761 123.585 122.820 0.006 0.000 1.968 106 A HA -0.081 4.239 4.320 0.000 0.000 0.217 106 A C 2.273 179.861 177.584 0.006 0.000 1.169 106 A CA 1.072 53.112 52.037 0.006 0.000 0.638 106 A CB -0.411 18.593 19.000 0.006 0.000 0.812 106 A HN 0.053 nan 8.150 nan 0.000 0.446 107 V N -0.090 119.829 119.914 0.008 0.000 2.307 107 V HA -0.229 3.891 4.120 0.000 0.000 0.245 107 V C 3.022 179.120 176.094 0.008 0.000 1.045 107 V CA 1.884 64.189 62.300 0.009 0.000 1.024 107 V CB -1.196 30.634 31.823 0.011 0.000 0.651 107 V HN 0.581 nan 8.190 nan 0.000 0.449 108 A N -0.098 122.725 122.820 0.007 0.000 2.019 108 A HA -0.015 4.305 4.320 0.000 0.000 0.219 108 A C 2.262 179.848 177.584 0.004 0.000 1.164 108 A CA 1.726 53.766 52.037 0.005 0.000 0.644 108 A CB -0.543 18.459 19.000 0.003 0.000 0.805 108 A HN 0.582 nan 8.150 nan 0.000 0.449 109 A N -2.161 120.662 122.820 0.004 0.000 2.167 109 A HA 0.399 4.719 4.320 0.000 0.000 0.214 109 A C 1.806 179.391 177.584 0.003 0.000 1.151 109 A CA 1.425 53.464 52.037 0.003 0.000 0.735 109 A CB -0.562 18.440 19.000 0.003 0.000 0.802 109 A HN 1.729 nan 8.150 nan 0.000 0.467 110 G N -2.590 106.212 108.800 0.004 0.000 2.255 110 G HA2 -0.176 3.784 3.960 0.000 0.000 0.196 110 G HA3 -0.176 3.784 3.960 0.000 0.000 0.196 110 G C 0.187 175.090 174.900 0.005 0.000 0.998 110 G CA 0.077 45.180 45.100 0.004 0.000 0.656 110 G HN 0.268 nan 8.290 nan 0.000 0.490 111 M N 1.579 121.182 119.600 0.006 0.000 2.252 111 M HA 0.218 4.698 4.480 0.000 0.000 0.321 111 M C 0.795 177.099 176.300 0.008 0.000 1.070 111 M CA 0.128 55.431 55.300 0.006 0.000 1.143 111 M CB 0.255 32.859 32.600 0.006 0.000 1.498 111 M HN 0.279 nan 8.290 nan 0.000 0.445 112 N N 2.995 121.699 118.700 0.008 0.000 2.411 112 N HA 0.124 4.864 4.740 0.000 0.000 0.259 112 N C -2.170 173.346 175.510 0.010 0.000 1.103 112 N CA -1.378 51.677 53.050 0.009 0.000 0.954 112 N CB 1.101 39.592 38.487 0.008 0.000 1.085 112 N HN 0.286 nan 8.380 nan 0.000 0.485 113 P HA -0.167 nan 4.420 nan 0.000 0.216 113 P C 1.691 178.999 177.300 0.013 0.000 1.157 113 P CA 1.496 64.604 63.100 0.014 0.000 0.880 113 P CB 0.226 31.936 31.700 0.017 0.000 0.791 114 M N -1.036 118.572 119.600 0.013 0.000 2.117 114 M HA -0.133 4.347 4.480 0.000 0.000 0.262 114 M C 1.611 177.916 176.300 0.009 0.000 1.065 114 M CA 1.703 57.010 55.300 0.011 0.000 1.114 114 M CB -1.792 30.815 32.600 0.011 0.000 1.361 114 M HN -0.023 nan 8.290 nan 0.000 0.408 115 D N 0.630 121.035 120.400 0.008 0.000 2.117 115 D HA -0.074 4.566 4.640 0.000 0.000 0.197 115 D C 2.341 178.645 176.300 0.007 0.000 0.987 115 D CA 1.009 55.013 54.000 0.007 0.000 0.829 115 D CB -0.233 40.571 40.800 0.006 0.000 0.961 115 D HN 0.307 nan 8.370 nan 0.000 0.460 116 L N 0.798 122.026 121.223 0.008 0.000 1.989 116 L HA -0.217 4.123 4.340 0.000 0.000 0.211 116 L C 2.574 179.449 176.870 0.008 0.000 1.071 116 L CA 1.374 56.218 54.840 0.008 0.000 0.749 116 L CB -0.434 41.630 42.059 0.009 0.000 0.890 116 L HN 0.017 nan 8.230 nan 0.000 0.431 117 K N 0.227 120.633 120.400 0.009 0.000 2.063 117 K HA -0.225 4.095 4.320 0.000 0.000 0.208 117 K C 2.313 178.917 176.600 0.006 0.000 1.048 117 K CA 1.500 57.792 56.287 0.009 0.000 0.928 117 K CB -0.047 32.459 32.500 0.010 0.000 0.713 117 K HN 0.177 nan 8.250 nan 0.000 0.442 118 R N -0.484 120.019 120.500 0.006 0.000 2.091 118 R HA -0.111 4.229 4.340 0.000 0.000 0.238 118 R C 2.461 178.763 176.300 0.003 0.000 1.136 118 R CA 1.470 57.573 56.100 0.004 0.000 0.959 118 R CB -0.508 29.795 30.300 0.004 0.000 0.856 118 R HN 0.432 nan 8.270 nan 0.000 0.437 119 G N 1.003 109.805 108.800 0.004 0.000 2.418 119 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 119 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 119 G C 1.451 176.353 174.900 0.003 0.000 1.158 119 G CA 0.542 45.644 45.100 0.003 0.000 0.771 119 G HN 0.167 nan 8.290 nan 0.000 0.545 120 I N 1.121 121.694 120.570 0.004 0.000 2.179 120 I HA -0.146 4.024 4.170 0.000 0.000 0.242 120 I C 2.267 178.384 176.117 0.000 0.000 1.088 120 I CA 1.265 62.567 61.300 0.003 0.000 1.357 120 I CB -0.232 37.772 38.000 0.006 0.000 1.051 120 I HN 0.051 nan 8.210 nan 0.000 0.409 121 D N 0.890 121.290 120.400 -0.001 0.000 2.149 121 D HA -0.216 4.424 4.640 0.000 0.000 0.198 121 D C 2.060 178.356 176.300 -0.007 0.000 0.990 121 D CA 1.213 55.210 54.000 -0.005 0.000 0.839 121 D CB -0.249 40.548 40.800 -0.004 0.000 0.948 121 D HN 0.319 nan 8.370 nan 0.000 0.460 122 K N 0.655 121.053 120.400 -0.004 0.000 2.057 122 K HA -0.058 4.262 4.320 0.000 0.000 0.206 122 K C 2.015 178.613 176.600 -0.004 0.000 1.050 122 K CA 1.136 57.420 56.287 -0.003 0.000 0.935 122 K CB 0.007 32.506 32.500 -0.001 0.000 0.715 122 K HN 0.015 nan 8.250 nan 0.000 0.439 123 A N 0.577 123.396 122.820 -0.002 0.000 1.930 123 A HA -0.086 4.234 4.320 0.000 0.000 0.217 123 A C 2.160 179.741 177.584 -0.004 0.000 1.175 123 A CA 1.467 53.503 52.037 -0.002 0.000 0.627 123 A CB -0.442 18.559 19.000 0.001 0.000 0.815 123 A HN 0.175 nan 8.150 nan 0.000 0.443 124 V N 0.594 120.503 119.914 -0.007 0.000 2.453 124 V HA -0.203 3.917 4.120 0.000 0.000 0.247 124 V C 2.961 179.045 176.094 -0.018 0.000 1.048 124 V CA 2.301 64.593 62.300 -0.013 0.000 1.049 124 V CB -1.388 30.424 31.823 -0.019 0.000 0.672 124 V HN 0.835 nan 8.190 nan 0.000 0.457 125 T N -1.611 112.933 114.554 -0.017 0.000 2.777 125 T HA -0.133 4.217 4.350 0.000 0.000 0.266 125 T C 1.804 176.496 174.700 -0.013 0.000 1.040 125 T CA 1.629 63.718 62.100 -0.017 0.000 1.141 125 T CB -0.552 68.308 68.868 -0.015 0.000 0.868 125 T HN 0.250 nan 8.240 nan 0.000 0.444 126 V N 1.966 121.875 119.914 -0.008 0.000 2.548 126 V HA 0.054 4.174 4.120 0.000 0.000 0.249 126 V C 3.198 179.289 176.094 -0.005 0.000 1.055 126 V CA 1.252 63.548 62.300 -0.005 0.000 1.065 126 V CB -1.341 30.480 31.823 -0.003 0.000 0.681 126 V HN 0.686 nan 8.190 nan 0.000 0.462 127 A N 0.889 123.705 122.820 -0.006 0.000 1.873 127 A HA -0.123 4.197 4.320 0.000 0.000 0.215 127 A C 2.402 179.982 177.584 -0.006 0.000 1.186 127 A CA 1.971 54.006 52.037 -0.004 0.000 0.616 127 A CB -0.709 18.289 19.000 -0.003 0.000 0.823 127 A HN 0.564 nan 8.150 nan 0.000 0.442 128 V N -0.244 119.662 119.914 -0.013 0.000 2.407 128 V HA -0.276 3.844 4.120 0.000 0.000 0.248 128 V C 2.138 178.225 176.094 -0.012 0.000 1.055 128 V CA 2.306 64.596 62.300 -0.016 0.000 1.049 128 V CB -1.344 30.462 31.823 -0.028 0.000 0.662 128 V HN 0.801 nan 8.190 nan 0.000 0.455 129 E N 1.046 121.240 120.200 -0.010 0.000 2.152 129 E HA -0.265 4.085 4.350 0.000 0.000 0.192 129 E C 2.061 178.660 176.600 -0.003 0.000 0.983 129 E CA 1.382 57.778 56.400 -0.007 0.000 0.818 129 E CB -0.381 29.315 29.700 -0.006 0.000 0.758 129 E HN 0.643 nan 8.360 nan 0.000 0.467 130 E N 0.943 121.142 120.200 -0.002 0.000 2.152 130 E HA -0.120 4.230 4.350 0.000 0.000 0.192 130 E C 1.885 178.487 176.600 0.003 0.000 0.983 130 E CA 0.473 56.874 56.400 0.002 0.000 0.818 130 E CB -0.128 29.573 29.700 0.003 0.000 0.758 130 E HN 0.328 nan 8.360 nan 0.000 0.467 131 L N 0.386 121.610 121.223 0.001 0.000 2.109 131 L HA -0.063 4.277 4.340 0.000 0.000 0.207 131 L C 1.721 178.592 176.870 0.001 0.000 1.086 131 L CA 1.583 56.425 54.840 0.002 0.000 0.760 131 L CB -0.246 41.813 42.059 -0.001 0.000 0.910 131 L HN -0.050 nan 8.230 nan 0.000 0.437 132 K N -0.124 120.275 120.400 -0.001 0.000 2.097 132 K HA 0.020 4.340 4.320 0.000 0.000 0.205 132 K C 2.126 178.727 176.600 0.001 0.000 1.050 132 K CA 1.279 57.565 56.287 -0.001 0.000 0.938 132 K CB -0.818 31.679 32.500 -0.004 0.000 0.718 132 K HN 0.415 nan 8.250 nan 0.000 0.442 133 A N 1.512 124.333 122.820 0.002 0.000 1.908 133 A HA -0.119 4.201 4.320 0.000 0.000 0.218 133 A C 2.231 179.819 177.584 0.006 0.000 1.181 133 A CA 1.294 53.333 52.037 0.004 0.000 0.627 133 A CB -0.634 18.369 19.000 0.004 0.000 0.818 133 A HN 0.215 nan 8.150 nan 0.000 0.445 134 L N -0.409 120.819 121.223 0.008 0.000 2.395 134 L HA -0.002 4.338 4.340 0.000 0.000 0.218 134 L C 1.785 178.661 176.870 0.010 0.000 1.130 134 L CA 0.240 55.086 54.840 0.011 0.000 0.826 134 L CB -0.536 41.531 42.059 0.014 0.000 0.941 134 L HN 0.404 nan 8.230 nan 0.000 0.451 139 S N 0.941 116.638 115.700 -0.005 0.000 2.339 139 S HA 0.105 4.575 4.470 0.000 0.000 0.213 139 S C 0.389 174.987 174.600 -0.004 0.000 1.033 139 S CA 1.076 59.273 58.200 -0.004 0.000 0.950 139 S CB -0.420 62.778 63.200 -0.003 0.000 0.893 139 S HN 0.845 nan 8.310 nan 0.000 0.492 140 D N 1.664 122.063 120.400 -0.003 0.000 2.368 140 D HA 0.283 4.923 4.640 0.000 0.000 0.240 140 D C 0.679 176.978 176.300 -0.002 0.000 1.169 140 D CA -0.128 53.870 54.000 -0.002 0.000 0.906 140 D CB 0.426 41.226 40.800 -0.001 0.000 1.187 140 D HN 0.137 nan 8.370 nan 0.000 0.435 141 S N 0.199 115.898 115.700 -0.002 0.000 2.442 141 S HA -0.147 4.323 4.470 0.000 0.000 0.236 141 S C 1.497 176.096 174.600 -0.002 0.000 1.007 141 S CA 0.861 59.060 58.200 -0.002 0.000 0.965 141 S CB -0.217 62.982 63.200 -0.001 0.000 0.773 141 S HN 0.477 nan 8.310 nan 0.000 0.504 142 K N 1.767 122.166 120.400 -0.001 0.000 2.002 142 K HA -0.007 4.313 4.320 0.000 0.000 0.209 142 K C 2.462 179.061 176.600 -0.002 0.000 1.048 142 K CA 1.349 57.635 56.287 -0.001 0.000 0.930 142 K CB -0.356 32.143 32.500 -0.001 0.000 0.714 142 K HN 0.321 nan 8.250 nan 0.000 0.438 143 A N 1.538 124.357 122.820 -0.002 0.000 1.898 143 A HA -0.104 4.216 4.320 0.000 0.000 0.216 143 A C 2.183 179.764 177.584 -0.004 0.000 1.181 143 A CA 1.179 53.215 52.037 -0.003 0.000 0.620 143 A CB -0.642 18.357 19.000 -0.003 0.000 0.819 143 A HN 0.184 nan 8.150 nan 0.000 0.442 144 I N -0.197 120.371 120.570 -0.004 0.000 2.264 144 I HA -0.295 3.875 4.170 0.000 0.000 0.248 144 I C 2.866 178.981 176.117 -0.004 0.000 1.111 144 I CA 1.173 62.470 61.300 -0.005 0.000 1.382 144 I CB -0.284 37.713 38.000 -0.005 0.000 1.060 144 I HN 0.364 nan 8.210 nan 0.000 0.418 145 A N -0.287 122.532 122.820 -0.003 0.000 1.970 145 A HA -0.207 4.113 4.320 0.000 0.000 0.216 145 A C 2.303 179.886 177.584 -0.002 0.000 1.170 145 A CA 1.160 53.196 52.037 -0.002 0.000 0.645 145 A CB -0.472 18.528 19.000 -0.001 0.000 0.816 145 A HN 0.472 nan 8.150 nan 0.000 0.447 146 Q N -0.274 119.524 119.800 -0.003 0.000 2.123 146 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 146 Q C 1.826 177.824 176.000 -0.003 0.000 0.966 146 Q CA 1.584 57.385 55.803 -0.003 0.000 0.845 146 Q CB -0.064 28.672 28.738 -0.003 0.000 0.907 146 Q HN 0.430 nan 8.270 nan 0.000 0.439 147 V N -0.101 119.811 119.914 -0.004 0.000 2.379 147 V HA -0.128 3.992 4.120 0.000 0.000 0.245 147 V C 2.254 178.347 176.094 -0.001 0.000 1.044 147 V CA 1.736 64.034 62.300 -0.004 0.000 1.036 147 V CB -0.961 30.858 31.823 -0.007 0.000 0.664 147 V HN 0.571 nan 8.190 nan 0.000 0.453 148 G N 0.687 109.486 108.800 -0.001 0.000 2.446 148 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 148 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 148 G C 1.818 176.720 174.900 0.003 0.000 1.168 148 G CA 1.894 46.995 45.100 0.003 0.000 0.771 148 G HN 0.566 nan 8.290 nan 0.000 0.551 149 T N -0.017 114.538 114.554 0.001 0.000 2.708 149 T HA -0.041 4.309 4.350 0.000 0.000 0.266 149 T C 2.400 177.100 174.700 -0.000 0.000 1.037 149 T CA 1.204 63.304 62.100 0.000 0.000 1.146 149 T CB -0.352 68.515 68.868 -0.002 0.000 0.865 149 T HN 0.245 nan 8.240 nan 0.000 0.435 150 I N 1.696 122.266 120.570 -0.001 0.000 2.264 150 I HA -0.150 4.020 4.170 0.000 0.000 0.248 150 I C 2.626 178.744 176.117 0.002 0.000 1.111 150 I CA 1.305 62.604 61.300 -0.002 0.000 1.382 150 I CB -0.392 37.606 38.000 -0.003 0.000 1.060 150 I HN 0.299 nan 8.210 nan 0.000 0.418 151 S N 0.401 116.104 115.700 0.006 0.000 2.489 151 S HA 0.105 4.575 4.470 0.000 0.000 0.228 151 S C 1.403 176.011 174.600 0.012 0.000 0.995 151 S CA 0.806 59.014 58.200 0.013 0.000 0.934 151 S CB 0.052 63.264 63.200 0.020 0.000 0.771 151 S HN 0.489 nan 8.310 nan 0.000 0.522 152 A N 1.323 124.148 122.820 0.007 0.000 2.793 152 A HA 0.491 4.811 4.320 0.000 0.000 0.301 152 A C 0.196 177.780 177.584 0.001 0.000 1.172 152 A CA -0.726 51.314 52.037 0.005 0.000 0.973 152 A CB -0.677 18.327 19.000 0.006 0.000 1.164 152 A HN 0.427 nan 8.150 nan 0.000 0.542 153 N N 0.188 118.888 118.700 -0.000 0.000 2.738 153 N HA -0.196 4.544 4.740 0.000 0.000 0.249 153 N C 0.411 175.918 175.510 -0.004 0.000 1.047 153 N CA 0.502 53.550 53.050 -0.003 0.000 0.707 153 N CB -1.376 37.109 38.487 -0.004 0.000 0.937 153 N HN 0.454 nan 8.380 nan 0.000 0.545 154 S N -2.086 113.611 115.700 -0.004 0.000 3.380 154 S HA -0.241 4.229 4.470 0.000 0.000 0.300 154 S C 0.016 174.614 174.600 -0.004 0.000 1.255 154 S CA 1.135 59.332 58.200 -0.005 0.000 0.963 154 S CB -0.681 62.515 63.200 -0.007 0.000 1.106 154 S HN 0.736 nan 8.310 nan 0.000 0.629 155 D N 1.652 122.051 120.400 -0.002 0.000 2.383 155 D HA 0.212 4.852 4.640 0.000 0.000 0.245 155 D C 1.166 177.465 176.300 -0.001 0.000 1.263 155 D CA -0.124 53.875 54.000 -0.002 0.000 0.936 155 D CB 0.419 41.218 40.800 -0.001 0.000 1.053 155 D HN 0.147 nan 8.370 nan 0.000 0.507 156 E N 1.894 122.093 120.200 -0.002 0.000 2.160 156 E HA -0.147 4.203 4.350 0.000 0.000 0.195 156 E C 1.246 177.846 176.600 -0.001 0.000 0.991 156 E CA 0.919 57.318 56.400 -0.002 0.000 0.810 156 E CB 0.227 29.926 29.700 -0.002 0.000 0.742 156 E HN 0.533 nan 8.360 nan 0.000 0.466 157 T N 0.487 115.041 114.554 -0.001 0.000 2.652 157 T HA -0.141 4.209 4.350 0.000 0.000 0.267 157 T C 2.090 176.790 174.700 0.000 0.000 1.039 157 T CA 1.685 63.785 62.100 -0.000 0.000 1.153 157 T CB -0.397 68.471 68.868 -0.001 0.000 0.863 157 T HN 0.015 nan 8.240 nan 0.000 0.428 158 V N 1.472 121.386 119.914 0.001 0.000 2.343 158 V HA -0.099 4.021 4.120 0.000 0.000 0.247 158 V C 2.920 179.016 176.094 0.003 0.000 1.051 158 V CA 1.964 64.266 62.300 0.003 0.000 1.036 158 V CB -1.444 30.381 31.823 0.004 0.000 0.654 158 V HN 0.625 nan 8.190 nan 0.000 0.451 159 G N -0.640 108.161 108.800 0.002 0.000 2.450 159 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 159 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 159 G C 1.663 176.563 174.900 0.001 0.000 1.130 159 G CA 1.099 46.200 45.100 0.001 0.000 0.760 159 G HN 0.496 nan 8.290 nan 0.000 0.557 160 K N -0.252 120.148 120.400 0.000 0.000 2.103 160 K HA 0.165 4.485 4.320 0.000 0.000 0.204 160 K C 2.489 179.090 176.600 0.001 0.000 1.052 160 K CA 0.392 56.679 56.287 0.000 0.000 0.945 160 K CB -0.203 32.297 32.500 -0.000 0.000 0.722 160 K HN 0.305 nan 8.250 nan 0.000 0.443 161 L N 0.818 122.042 121.223 0.001 0.000 2.046 161 L HA -0.194 4.146 4.340 0.000 0.000 0.208 161 L C 2.266 179.137 176.870 0.002 0.000 1.077 161 L CA 1.187 56.028 54.840 0.002 0.000 0.747 161 L CB -0.332 41.729 42.059 0.002 0.000 0.896 161 L HN 0.222 nan 8.230 nan 0.000 0.432 162 I N -0.397 120.175 120.570 0.003 0.000 2.252 162 I HA -0.244 3.926 4.170 0.000 0.000 0.245 162 I C 2.804 178.921 176.117 0.001 0.000 1.102 162 I CA 1.050 62.352 61.300 0.003 0.000 1.385 162 I CB -0.523 37.480 38.000 0.004 0.000 1.064 162 I HN 0.176 nan 8.210 nan 0.000 0.414 163 A N 0.687 123.508 122.820 0.000 0.000 1.902 163 A HA -0.227 4.093 4.320 0.000 0.000 0.217 163 A C 2.224 179.807 177.584 -0.000 0.000 1.181 163 A CA 1.780 53.817 52.037 -0.001 0.000 0.623 163 A CB -0.570 18.430 19.000 -0.001 0.000 0.818 163 A HN 0.460 nan 8.150 nan 0.000 0.443 164 E N -0.392 119.808 120.200 0.000 0.000 2.107 164 E HA -0.020 4.330 4.350 0.000 0.000 0.191 164 E C 2.314 178.914 176.600 0.001 0.000 0.982 164 E CA 0.713 57.113 56.400 0.000 0.000 0.809 164 E CB -0.256 29.444 29.700 0.001 0.000 0.756 164 E HN 0.618 nan 8.360 nan 0.000 0.459 165 A N 1.327 124.147 122.820 0.001 0.000 1.877 165 A HA -0.177 4.143 4.320 0.000 0.000 0.216 165 A C 2.156 179.741 177.584 0.001 0.000 1.186 165 A CA 1.356 53.394 52.037 0.002 0.000 0.620 165 A CB -0.423 18.579 19.000 0.003 0.000 0.822 165 A HN 0.133 nan 8.150 nan 0.000 0.443 166 M N -1.135 118.466 119.600 0.001 0.000 2.394 166 M HA -0.099 4.381 4.480 0.000 0.000 0.264 166 M C 1.624 177.924 176.300 -0.000 0.000 1.073 166 M CA 1.637 56.937 55.300 -0.000 0.000 1.111 166 M CB -0.380 32.218 32.600 -0.002 0.000 1.401 166 M HN 0.500 nan 8.290 nan 0.000 0.448 167 D N 0.524 120.924 120.400 -0.000 0.000 2.277 167 D HA -0.103 4.537 4.640 0.000 0.000 0.208 167 D C 1.973 178.273 176.300 0.001 0.000 0.962 167 D CA 0.937 54.937 54.000 0.000 0.000 0.865 167 D CB 0.287 41.087 40.800 -0.000 0.000 0.939 167 D HN 0.177 nan 8.370 nan 0.000 0.510 168 K N -0.398 120.002 120.400 0.001 0.000 2.067 168 K HA -0.021 4.299 4.320 0.000 0.000 0.203 168 K C 1.459 178.061 176.600 0.003 0.000 1.048 168 K CA 1.222 57.510 56.287 0.002 0.000 0.954 168 K CB 0.354 32.856 32.500 0.002 0.000 0.737 168 K HN 0.146 nan 8.250 nan 0.000 0.444 169 V N -2.108 117.808 119.914 0.003 0.000 3.483 169 V HA 0.425 4.545 4.120 0.000 0.000 0.301 169 V C 0.286 176.382 176.094 0.004 0.000 1.389 169 V CA -0.082 62.221 62.300 0.004 0.000 1.101 169 V CB -0.345 31.481 31.823 0.006 0.000 0.971 169 V HN 0.376 nan 8.190 nan 0.000 0.434 170 G N 2.172 110.973 108.800 0.002 0.000 2.716 170 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 170 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 170 G C -0.171 174.730 174.900 0.000 0.000 1.337 170 G CA -0.214 44.887 45.100 0.001 0.000 0.829 170 G HN 0.985 nan 8.290 nan 0.000 0.599 171 K N -0.034 120.365 120.400 -0.002 0.000 3.233 171 K HA 0.463 4.783 4.320 0.000 0.000 0.283 171 K C 0.579 177.177 176.600 -0.003 0.000 1.209 171 K CA 0.661 56.946 56.287 -0.004 0.000 1.197 171 K CB 0.599 33.095 32.500 -0.005 0.000 1.431 171 K HN 0.532 nan 8.250 nan 0.000 0.326 172 E N 0.134 120.334 120.200 -0.000 0.000 2.370 172 E HA 0.082 4.432 4.350 0.000 0.000 0.195 172 E C 0.490 177.094 176.600 0.006 0.000 1.001 172 E CA 0.352 56.753 56.400 0.002 0.000 1.531 172 E CB -0.000 29.702 29.700 0.003 0.000 2.982 172 E HN 0.445 nan 8.360 nan 0.000 1.057 173 G N 1.040 109.843 108.800 0.006 0.000 2.636 173 G HA2 0.361 4.321 3.960 0.000 0.000 0.246 173 G HA3 0.361 4.321 3.960 0.000 0.000 0.246 173 G C -0.070 174.834 174.900 0.007 0.000 1.216 173 G CA -0.090 45.015 45.100 0.009 0.000 0.854 173 G HN 0.051 nan 8.290 nan 0.000 0.572 174 V N 1.106 121.025 119.914 0.009 0.000 2.614 174 V HA 0.351 4.471 4.120 0.000 0.000 0.291 174 V C 0.430 176.526 176.094 0.003 0.000 1.049 174 V CA 0.174 62.477 62.300 0.004 0.000 1.038 174 V CB 0.590 32.416 31.823 0.005 0.000 0.980 174 V HN 0.460 nan 8.190 nan 0.000 0.481 175 I N 3.625 124.196 120.570 0.002 0.000 2.569 175 I HA 0.550 4.720 4.170 0.000 0.000 0.290 175 I C -0.278 175.842 176.117 0.004 0.000 1.088 175 I CA -0.210 61.092 61.300 0.004 0.000 1.047 175 I CB 2.539 40.542 38.000 0.005 0.000 1.237 175 I HN 0.580 nan 8.210 nan 0.000 0.421 176 T N 4.306 118.862 114.554 0.003 0.000 2.906 176 T HA 0.571 4.921 4.350 0.000 0.000 0.295 176 T C -0.606 174.096 174.700 0.002 0.000 1.061 176 T CA -0.616 61.485 62.100 0.002 0.000 1.000 176 T CB 2.562 71.429 68.868 -0.002 0.000 1.103 176 T HN 0.181 nan 8.240 nan 0.000 0.486 177 V N 2.316 122.231 119.914 0.002 0.000 2.435 177 V HA 0.537 4.657 4.120 0.000 0.000 0.290 177 V C -0.037 176.056 176.094 -0.001 0.000 1.030 177 V CA -0.671 61.630 62.300 0.002 0.000 0.881 177 V CB 1.391 33.216 31.823 0.003 0.000 0.983 177 V HN 0.859 nan 8.190 nan 0.000 0.445 178 E N 1.822 122.021 120.200 -0.002 0.000 2.393 178 E HA 0.453 4.803 4.350 0.000 0.000 0.265 178 E C -1.492 175.106 176.600 -0.004 0.000 0.941 178 E CA -1.036 55.362 56.400 -0.004 0.000 0.801 178 E CB 1.856 31.553 29.700 -0.005 0.000 1.313 178 E HN 0.710 nan 8.360 nan 0.000 0.435 179 D N 0.294 120.692 120.400 -0.004 0.000 2.345 179 D HA 0.305 4.945 4.640 0.000 0.000 0.247 179 D C 0.127 176.424 176.300 -0.004 0.000 1.108 179 D CA 0.119 54.116 54.000 -0.004 0.000 0.894 179 D CB 0.899 41.696 40.800 -0.005 0.000 1.203 179 D HN 0.440 nan 8.370 nan 0.000 0.430 180 G N 0.209 109.007 108.800 -0.003 0.000 2.599 180 G HA2 0.384 4.344 3.960 0.000 0.000 0.264 180 G HA3 0.384 4.344 3.960 0.000 0.000 0.264 180 G C -0.283 174.615 174.900 -0.003 0.000 1.200 180 G CA -0.588 44.511 45.100 -0.003 0.000 0.896 180 G HN 0.430 nan 8.290 nan 0.000 0.536 181 T N -0.077 114.475 114.554 -0.003 0.000 3.390 181 T HA 0.530 4.880 4.350 0.000 0.000 0.351 181 T C 0.480 175.178 174.700 -0.002 0.000 1.759 181 T CA 0.382 62.480 62.100 -0.003 0.000 1.561 181 T CB 0.425 69.291 68.868 -0.003 0.000 1.011 181 T HN 1.801 nan 8.240 nan 0.000 0.689 182 G N 2.967 111.766 108.800 -0.002 0.000 2.828 182 G HA2 -0.075 3.885 3.960 0.000 0.000 0.262 182 G HA3 -0.075 3.885 3.960 0.000 0.000 0.262 182 G C -0.089 174.810 174.900 -0.002 0.000 1.033 182 G CA -0.550 44.549 45.100 -0.002 0.000 1.248 182 G HN 0.806 nan 8.290 nan 0.000 0.551 183 L N -1.323 119.899 121.223 -0.002 0.000 5.820 183 L HA -0.322 4.018 4.340 0.000 0.000 0.267 183 L C 1.322 178.191 176.870 -0.002 0.000 1.167 183 L CA 1.636 56.475 54.840 -0.002 0.000 1.356 183 L CB -0.415 41.643 42.059 -0.002 0.000 2.143 183 L HN 1.426 nan 8.230 nan 0.000 0.883 184 Q N -1.171 118.628 119.800 -0.001 0.000 0.611 184 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 184 Q C -1.177 174.822 176.000 -0.001 0.000 1.113 184 Q CA 1.337 57.139 55.803 -0.001 0.000 0.197 184 Q CB -0.439 28.298 28.738 -0.001 0.000 5.589 184 Q HN 0.557 nan 8.270 nan 0.000 0.297 185 D N 1.346 121.746 120.400 -0.001 0.000 2.505 185 D HA 0.306 4.946 4.640 0.000 0.000 0.250 185 D C -0.938 175.362 176.300 -0.000 0.000 1.164 185 D CA -0.324 53.675 54.000 -0.001 0.000 0.870 185 D CB 1.355 42.154 40.800 -0.000 0.000 1.160 185 D HN 0.248 nan 8.370 nan 0.000 0.549 186 E N 0.795 120.994 120.200 -0.001 0.000 2.283 186 E HA 0.593 4.943 4.350 0.000 0.000 0.267 186 E C -0.826 175.773 176.600 -0.000 0.000 1.045 186 E CA -0.684 55.715 56.400 -0.000 0.000 0.884 186 E CB 1.641 31.341 29.700 -0.001 0.000 1.106 186 E HN 0.175 nan 8.360 nan 0.000 0.408 187 L N 2.169 123.393 121.223 0.000 0.000 2.505 187 L HA 0.540 4.880 4.340 0.000 0.000 0.266 187 L C -2.007 174.863 176.870 0.001 0.000 0.954 187 L CA -0.288 54.552 54.840 0.001 0.000 0.852 187 L CB 2.060 44.119 42.059 0.001 0.000 1.282 187 L HN 0.494 nan 8.230 nan 0.000 0.403 188 D N 2.905 123.306 120.400 0.001 0.000 2.977 188 D HA 0.458 5.098 4.640 0.000 0.000 0.220 188 D C -1.583 174.718 176.300 0.002 0.000 1.267 188 D CA -0.154 53.847 54.000 0.001 0.000 0.884 188 D CB 2.498 43.299 40.800 0.000 0.000 1.667 188 D HN 0.284 nan 8.370 nan 0.000 0.536 189 V N 3.912 123.827 119.914 0.002 0.000 2.368 189 V HA 0.199 4.319 4.120 0.000 0.000 0.266 189 V C 1.124 177.220 176.094 0.003 0.000 1.045 189 V CA -0.463 61.839 62.300 0.003 0.000 0.899 189 V CB 1.052 32.877 31.823 0.004 0.000 1.006 189 V HN 0.549 nan 8.190 nan 0.000 0.470 190 V N 1.935 121.851 119.914 0.004 0.000 3.039 190 V HA 0.449 4.569 4.120 0.000 0.000 0.369 190 V C 0.400 176.497 176.094 0.005 0.000 1.344 190 V CA -0.462 61.839 62.300 0.003 0.000 1.270 190 V CB -1.265 30.559 31.823 0.001 0.000 1.284 190 V HN 0.863 nan 8.190 nan 0.000 0.518 195 F N -0.141 119.817 119.950 0.013 0.000 2.593 195 F HA 0.592 5.119 4.527 0.000 0.000 0.320 195 F C -0.431 175.375 175.800 0.011 0.000 1.060 195 F CA -1.197 56.812 58.000 0.015 0.000 0.940 195 F CB 1.106 40.117 39.000 0.020 0.000 1.268 195 F HN 0.366 nan 8.300 nan 0.000 0.475 196 D N 2.432 122.933 120.400 0.169 0.000 2.600 196 D HA 0.239 4.879 4.640 0.000 0.000 0.226 196 D C -0.548 175.808 176.300 0.094 0.000 1.119 196 D CA 0.200 54.241 54.000 0.068 0.000 1.051 196 D CB -0.049 40.791 40.800 0.067 0.000 1.106 196 D HN 0.218 nan 8.370 nan 0.000 0.491 197 R N 1.013 121.525 120.500 0.020 0.000 2.522 197 R HA 0.564 4.904 4.340 0.000 0.000 0.283 197 R C 0.084 176.334 176.300 -0.085 0.000 1.074 197 R CA -0.743 55.393 56.100 0.060 0.000 0.925 197 R CB 1.797 32.293 30.300 0.327 0.000 1.205 197 R HN 0.318 nan 8.270 nan 0.000 0.436 198 G N 1.062 109.793 108.800 -0.115 0.000 2.601 198 G HA2 0.464 4.424 3.960 0.000 0.000 0.317 198 G HA3 0.464 4.424 3.960 0.000 0.000 0.317 198 G C -0.730 174.076 174.900 -0.157 0.000 1.246 198 G CA -0.623 44.321 45.100 -0.261 0.000 1.012 198 G HN 0.446 nan 8.290 nan 0.000 0.494 199 Y N -0.553 119.797 120.300 0.083 0.000 2.620 199 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 199 Y C 1.367 177.352 175.900 0.142 0.000 1.186 199 Y CA -0.919 57.280 58.100 0.165 0.000 1.467 199 Y CB 0.279 38.876 38.460 0.229 0.000 1.262 199 Y HN 0.218 nan 8.280 nan 0.000 0.550 200 L N 2.333 123.762 121.223 0.342 0.000 2.265 200 L HA -0.086 4.254 4.340 0.000 0.000 0.215 200 L C 0.516 177.507 176.870 0.202 0.000 1.117 200 L CA 1.360 56.335 54.840 0.225 0.000 0.782 200 L CB -0.468 41.719 42.059 0.214 0.000 0.914 200 L HN 0.879 nan 8.230 nan 0.000 0.441 201 S N -2.847 112.994 115.700 0.235 0.000 2.535 201 S HA 0.513 4.983 4.470 0.000 0.000 0.272 201 S C -2.729 171.810 174.600 -0.102 0.000 1.149 201 S CA -1.338 56.888 58.200 0.044 0.000 0.888 201 S CB 2.168 65.281 63.200 -0.144 0.000 1.110 201 S HN -0.242 nan 8.310 nan 0.000 0.463 202 P HA 0.211 nan 4.420 nan 0.000 0.317 202 P C -0.019 177.033 177.300 -0.412 0.000 1.316 202 P CA 0.363 63.172 63.100 -0.485 0.000 0.744 202 P CB -0.198 31.205 31.700 -0.496 0.000 1.521 203 Y N -4.817 115.295 120.300 -0.313 0.000 3.299 203 Y HA -0.270 4.280 4.550 0.000 0.000 0.448 203 Y C 1.900 177.738 175.900 -0.103 0.000 1.224 203 Y CA 1.439 59.409 58.100 -0.217 0.000 2.431 203 Y CB -3.092 35.220 38.460 -0.248 0.000 0.866 203 Y HN 0.053 nan 8.280 nan 0.000 0.499 204 F N 0.531 120.451 119.950 -0.050 0.000 2.365 204 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 204 F C 1.451 177.172 175.800 -0.131 0.000 1.090 204 F CA 0.344 58.301 58.000 -0.071 0.000 1.408 204 F CB -0.611 38.348 39.000 -0.067 0.000 1.060 204 F HN -0.010 nan 8.300 nan 0.000 0.534 205 I N 2.962 123.488 120.570 -0.072 0.000 2.705 205 I HA -0.138 4.032 4.170 0.000 0.000 0.291 205 I C 1.131 177.227 176.117 -0.034 0.000 1.146 205 I CA 0.019 61.248 61.300 -0.119 0.000 1.383 205 I CB -0.173 37.687 38.000 -0.234 0.000 1.454 205 I HN 0.121 nan 8.210 nan 0.000 0.581 206 N N 5.918 124.617 118.700 -0.001 0.000 2.463 206 N HA -0.087 4.653 4.740 0.000 0.000 0.181 206 N C 0.144 175.651 175.510 -0.005 0.000 1.078 206 N CA 0.561 53.615 53.050 0.007 0.000 0.902 206 N CB 0.174 38.669 38.487 0.014 0.000 0.970 206 N HN 0.486 nan 8.380 nan 0.000 0.451 207 K N 1.434 121.826 120.400 -0.014 0.000 2.540 207 K HA 0.250 4.570 4.320 0.000 0.000 0.218 207 K C -1.924 174.660 176.600 -0.027 0.000 1.017 207 K CA -1.758 54.520 56.287 -0.016 0.000 1.029 207 K CB 2.347 34.840 32.500 -0.011 0.000 1.348 207 K HN -0.029 nan 8.250 nan 0.000 0.508 208 P HA -0.205 nan 4.420 nan 0.000 0.218 208 P C 0.546 177.824 177.300 -0.036 0.000 1.148 208 P CA 1.255 64.331 63.100 -0.041 0.000 0.822 208 P CB 0.478 32.157 31.700 -0.034 0.000 0.784 209 E N -0.250 119.932 120.200 -0.029 0.000 2.153 209 E HA -0.082 4.268 4.350 0.000 0.000 0.194 209 E C 1.715 178.291 176.600 -0.041 0.000 0.988 209 E CA 1.450 57.831 56.400 -0.032 0.000 0.811 209 E CB -0.888 28.797 29.700 -0.026 0.000 0.746 209 E HN 0.352 nan 8.360 nan 0.000 0.466 210 T N -1.265 113.266 114.554 -0.038 0.000 3.014 210 T HA 0.239 4.589 4.350 0.000 0.000 0.250 210 T C 1.172 175.854 174.700 -0.030 0.000 1.060 210 T CA 0.525 62.598 62.100 -0.045 0.000 1.040 210 T CB 0.598 69.446 68.868 -0.034 0.000 0.971 210 T HN 0.326 nan 8.240 nan 0.000 0.497 211 G N 1.695 110.484 108.800 -0.018 0.000 2.221 211 G HA2 0.047 4.007 3.960 0.000 0.000 0.265 211 G HA3 0.047 4.007 3.960 0.000 0.000 0.265 211 G C 0.048 174.994 174.900 0.076 0.000 1.041 211 G CA 0.066 45.170 45.100 0.008 0.000 0.807 211 G HN 0.953 nan 8.290 nan 0.000 0.502 212 A N -1.459 121.389 122.820 0.047 0.000 2.527 212 A HA 0.917 5.237 4.320 0.000 0.000 0.293 212 A C -0.352 177.260 177.584 0.047 0.000 1.117 212 A CA -0.239 51.857 52.037 0.098 0.000 0.723 212 A CB 2.012 21.054 19.000 0.069 0.000 1.313 212 A HN 1.284 nan 8.150 nan 0.000 0.411 213 V N 1.126 121.089 119.914 0.082 0.000 2.427 213 V HA 0.523 4.643 4.120 0.000 0.000 0.286 213 V C 0.058 176.169 176.094 0.029 0.000 1.034 213 V CA -0.412 61.916 62.300 0.047 0.000 0.893 213 V CB 1.321 33.190 31.823 0.077 0.000 0.982 213 V HN 0.902 nan 8.190 nan 0.000 0.452 214 E N 4.640 124.846 120.200 0.009 0.000 2.199 214 E HA 0.652 5.002 4.350 0.000 0.000 0.265 214 E C -1.783 174.810 176.600 -0.011 0.000 0.882 214 E CA -0.638 55.761 56.400 -0.001 0.000 0.759 214 E CB 1.693 31.390 29.700 -0.004 0.000 1.148 214 E HN 0.637 nan 8.360 nan 0.000 0.412 215 L N 3.729 124.941 121.223 -0.018 0.000 2.381 215 L HA 0.447 4.787 4.340 0.000 0.000 0.274 215 L C -0.390 176.459 176.870 -0.036 0.000 0.988 215 L CA -0.742 54.080 54.840 -0.029 0.000 0.824 215 L CB 2.032 44.071 42.059 -0.034 0.000 1.263 215 L HN 0.491 nan 8.230 nan 0.000 0.410 216 E N 1.929 122.104 120.200 -0.042 0.000 2.134 216 E HA 0.272 4.622 4.350 0.000 0.000 0.278 216 E C -0.337 176.215 176.600 -0.080 0.000 0.959 216 E CA -0.413 55.956 56.400 -0.051 0.000 0.783 216 E CB 1.515 31.191 29.700 -0.040 0.000 1.095 216 E HN 0.631 nan 8.360 nan 0.000 0.399 217 S N 2.218 117.859 115.700 -0.099 0.000 3.628 217 S HA -0.126 4.344 4.470 0.000 0.000 0.373 217 S C -2.118 172.333 174.600 -0.247 0.000 0.968 217 S CA 0.322 58.425 58.200 -0.161 0.000 1.215 217 S CB -1.293 61.816 63.200 -0.152 0.000 0.912 217 S HN 0.501 nan 8.310 nan 0.000 0.495 218 P HA 0.609 nan 4.420 nan 0.000 0.283 218 P C -0.257 176.897 177.300 -0.243 0.000 1.271 218 P CA -0.742 62.246 63.100 -0.187 0.000 0.841 218 P CB 0.624 32.282 31.700 -0.069 0.000 1.122 219 F N 0.254 120.201 119.950 -0.005 0.000 2.379 219 F HA 0.413 4.940 4.527 0.000 0.000 0.332 219 F C 0.876 176.676 175.800 0.001 0.000 1.096 219 F CA -0.315 57.684 58.000 -0.002 0.000 1.105 219 F CB 0.700 39.697 39.000 -0.004 0.000 1.189 219 F HN 0.031 nan 8.300 nan 0.000 0.515 220 I N 4.769 125.469 120.570 0.217 0.000 2.420 220 I HA 0.173 4.343 4.170 0.000 0.000 0.282 220 I C -1.036 175.141 176.117 0.099 0.000 1.019 220 I CA -0.644 60.731 61.300 0.125 0.000 1.130 220 I CB 1.345 39.402 38.000 0.096 0.000 1.262 220 I HN 0.247 nan 8.210 nan 0.000 0.454 221 L N 8.046 129.314 121.223 0.074 0.000 2.342 221 L HA 0.408 4.748 4.340 0.000 0.000 0.285 221 L C -0.666 176.224 176.870 0.035 0.000 1.095 221 L CA -0.081 54.785 54.840 0.043 0.000 0.843 221 L CB 0.548 42.624 42.059 0.030 0.000 1.201 221 L HN 0.558 nan 8.230 nan 0.000 0.445 222 L N 5.851 127.088 121.223 0.024 0.000 2.255 222 L HA 0.556 4.896 4.340 0.000 0.000 0.289 222 L C 0.205 177.078 176.870 0.005 0.000 1.046 222 L CA -0.212 54.634 54.840 0.011 0.000 0.816 222 L CB 1.283 43.343 42.059 0.002 0.000 1.197 222 L HN 0.704 nan 8.230 nan 0.000 0.427 223 A N 1.718 124.542 122.820 0.006 0.000 2.374 223 A HA 0.464 4.784 4.320 0.000 0.000 0.317 223 A C -0.203 177.383 177.584 0.003 0.000 1.094 223 A CA -0.479 51.562 52.037 0.006 0.000 0.765 223 A CB 1.481 20.489 19.000 0.013 0.000 1.268 223 A HN 0.671 nan 8.150 nan 0.000 0.438 224 D N 0.264 120.665 120.400 0.002 0.000 2.368 224 D HA 0.170 4.810 4.640 0.000 0.000 0.218 224 D C 0.215 176.520 176.300 0.009 0.000 1.112 224 D CA 0.466 54.467 54.000 0.001 0.000 0.834 224 D CB -0.006 40.791 40.800 -0.005 0.000 0.953 224 D HN 0.616 nan 8.370 nan 0.000 0.505 225 K N -0.757 119.651 120.400 0.013 0.000 2.444 225 K HA 0.395 4.715 4.320 0.000 0.000 0.252 225 K C -0.675 175.940 176.600 0.024 0.000 0.993 225 K CA -1.168 55.130 56.287 0.018 0.000 0.847 225 K CB 1.319 33.827 32.500 0.014 0.000 1.340 225 K HN -0.217 nan 8.250 nan 0.000 0.446 226 K N 1.907 122.323 120.400 0.027 0.000 2.285 226 K HA 0.241 4.561 4.320 0.000 0.000 0.286 226 K C -0.766 175.853 176.600 0.032 0.000 1.072 226 K CA -0.558 55.749 56.287 0.033 0.000 0.913 226 K CB 0.264 32.785 32.500 0.036 0.000 1.067 226 K HN 0.430 nan 8.250 nan 0.000 0.479 227 I N 2.580 123.172 120.570 0.037 0.000 2.529 227 I HA -0.069 4.101 4.170 0.000 0.000 0.284 227 I C 1.209 177.349 176.117 0.037 0.000 1.082 227 I CA 0.630 61.950 61.300 0.035 0.000 1.406 227 I CB 1.481 39.505 38.000 0.039 0.000 1.405 227 I HN 0.960 nan 8.210 nan 0.000 0.548 228 S N 2.999 118.717 115.700 0.030 0.000 2.456 228 S HA -0.022 4.448 4.470 0.000 0.000 0.282 228 S C 1.341 175.955 174.600 0.023 0.000 1.057 228 S CA 0.163 58.380 58.200 0.028 0.000 1.321 228 S CB -0.277 62.938 63.200 0.025 0.000 1.117 228 S HN 0.764 nan 8.310 nan 0.000 0.584 229 N N 2.831 121.543 118.700 0.020 0.000 2.453 229 N HA -0.002 4.738 4.740 0.000 0.000 0.183 229 N C 1.438 176.957 175.510 0.015 0.000 1.041 229 N CA 1.307 54.366 53.050 0.015 0.000 0.900 229 N CB -0.828 37.666 38.487 0.012 0.000 0.961 229 N HN 0.667 nan 8.380 nan 0.000 0.443 230 I N -0.952 119.629 120.570 0.019 0.000 4.753 230 I HA -0.568 3.602 4.170 0.000 0.000 0.045 230 I C 2.047 178.172 176.117 0.013 0.000 0.629 230 I CA 2.378 63.689 61.300 0.019 0.000 0.624 230 I CB -1.068 36.942 38.000 0.017 0.000 0.598 230 I HN 0.104 nan 8.210 nan 0.000 0.156 231 R N 0.993 121.499 120.500 0.009 0.000 2.134 231 R HA -0.226 4.114 4.340 0.000 0.000 0.248 231 R C 1.719 178.021 176.300 0.004 0.000 1.143 231 R CA 2.507 58.611 56.100 0.006 0.000 0.957 231 R CB -0.679 29.623 30.300 0.004 0.000 0.867 231 R HN 0.683 nan 8.270 nan 0.000 0.441 232 E N -0.371 119.832 120.200 0.004 0.000 2.511 232 E HA -0.029 4.321 4.350 0.000 0.000 0.196 232 E C 1.682 178.283 176.600 0.001 0.000 1.066 232 E CA 0.229 56.630 56.400 0.002 0.000 0.871 232 E CB 0.117 29.818 29.700 0.002 0.000 0.863 232 E HN 0.234 nan 8.360 nan 0.000 0.520 233 M N 0.044 119.647 119.600 0.004 0.000 2.501 233 M HA 0.070 4.550 4.480 0.000 0.000 0.261 233 M C 1.988 178.288 176.300 -0.000 0.000 1.129 233 M CA 0.465 55.768 55.300 0.004 0.000 1.126 233 M CB -0.102 32.505 32.600 0.013 0.000 1.359 233 M HN 0.176 nan 8.290 nan 0.000 0.471 234 L N 0.968 122.191 121.223 0.001 0.000 2.043 234 L HA -0.210 4.130 4.340 0.000 0.000 0.212 234 L C -0.382 176.483 176.870 -0.008 0.000 1.075 234 L CA 1.707 56.546 54.840 -0.001 0.000 0.752 234 L CB -2.308 39.750 42.059 -0.000 0.000 0.891 234 L HN 0.179 nan 8.230 nan 0.000 0.432 235 P HA -0.103 nan 4.420 nan 0.000 0.218 235 P C 1.772 179.054 177.300 -0.030 0.000 1.149 235 P CA 1.298 64.386 63.100 -0.019 0.000 0.817 235 P CB 0.072 31.761 31.700 -0.019 0.000 0.785 236 V N 0.318 120.214 119.914 -0.030 0.000 2.488 236 V HA -0.159 3.961 4.120 0.000 0.000 0.246 236 V C 2.817 178.885 176.094 -0.043 0.000 1.046 236 V CA 1.256 63.529 62.300 -0.045 0.000 1.053 236 V CB -1.224 30.577 31.823 -0.036 0.000 0.679 236 V HN -0.009 nan 8.190 nan 0.000 0.458 237 L N -0.146 121.064 121.223 -0.021 0.000 2.083 237 L HA -0.166 4.174 4.340 0.000 0.000 0.209 237 L C 2.573 179.436 176.870 -0.011 0.000 1.083 237 L CA 1.628 56.462 54.840 -0.010 0.000 0.752 237 L CB -0.689 41.371 42.059 0.001 0.000 0.899 237 L HN 0.379 nan 8.230 nan 0.000 0.433 238 E N 0.450 120.640 120.200 -0.017 0.000 2.077 238 E HA -0.196 4.154 4.350 0.000 0.000 0.193 238 E C 2.346 178.931 176.600 -0.025 0.000 0.989 238 E CA 1.140 57.531 56.400 -0.015 0.000 0.800 238 E CB -0.159 29.532 29.700 -0.016 0.000 0.746 238 E HN 0.494 nan 8.360 nan 0.000 0.452 239 A N 0.864 123.654 122.820 -0.050 0.000 1.933 239 A HA -0.121 4.199 4.320 0.000 0.000 0.218 239 A C 2.379 179.906 177.584 -0.094 0.000 1.175 239 A CA 1.054 53.041 52.037 -0.083 0.000 0.628 239 A CB -0.330 18.595 19.000 -0.124 0.000 0.814 239 A HN 0.125 nan 8.150 nan 0.000 0.444 240 V N -0.442 119.429 119.914 -0.071 0.000 3.129 240 V HA -0.042 4.078 4.120 0.000 0.000 0.259 240 V C 2.689 178.826 176.094 0.073 0.000 1.116 240 V CA 1.119 63.423 62.300 0.007 0.000 1.127 240 V CB -0.838 31.013 31.823 0.047 0.000 0.742 240 V HN 0.563 nan 8.190 nan 0.000 0.474 241 A N -0.301 122.538 122.820 0.032 0.000 2.172 241 A HA -0.060 4.260 4.320 0.000 0.000 0.216 241 A C 1.124 178.734 177.584 0.044 0.000 1.154 241 A CA 0.911 52.969 52.037 0.035 0.000 0.701 241 A CB -0.245 18.765 19.000 0.017 0.000 0.789 241 A HN 0.526 nan 8.150 nan 0.000 0.465 242 K N -1.172 119.260 120.400 0.053 0.000 2.274 242 K HA 0.553 4.873 4.320 0.000 0.000 0.262 242 K C 0.635 177.299 176.600 0.108 0.000 0.961 242 K CA 0.180 56.502 56.287 0.059 0.000 0.833 242 K CB 1.600 34.121 32.500 0.035 0.000 1.102 242 K HN 0.406 nan 8.250 nan 0.000 0.436 243 A N 2.996 125.869 122.820 0.088 0.000 2.574 243 A HA -0.216 4.104 4.320 0.000 0.000 0.314 243 A C 1.036 178.675 177.584 0.091 0.000 1.995 243 A CA 1.043 53.136 52.037 0.094 0.000 1.012 243 A CB -2.077 16.999 19.000 0.128 0.000 1.432 243 A HN 0.877 nan 8.150 nan 0.000 0.667 244 G N -0.186 108.722 108.800 0.180 0.000 2.985 244 G HA2 0.423 4.383 3.960 0.000 0.000 0.282 244 G HA3 0.423 4.383 3.960 0.000 0.000 0.282 244 G C 0.726 175.703 174.900 0.129 0.000 0.791 244 G CA 0.683 45.812 45.100 0.048 0.000 1.934 244 G HN 0.663 nan 8.290 nan 0.000 0.563 245 K N 1.039 121.476 120.400 0.063 0.000 2.034 245 K HA -0.097 4.223 4.320 0.000 0.000 0.214 245 K C -1.417 175.211 176.600 0.047 0.000 1.051 245 K CA 0.855 57.174 56.287 0.054 0.000 0.931 245 K CB -1.481 31.033 32.500 0.024 0.000 0.715 245 K HN 0.342 nan 8.250 nan 0.000 0.446 246 P HA 0.099 nan 4.420 nan 0.000 0.271 246 P C -0.673 176.645 177.300 0.030 0.000 1.216 246 P CA -0.121 62.977 63.100 -0.003 0.000 0.776 246 P CB 0.552 32.232 31.700 -0.033 0.000 0.881 247 L N 4.116 125.347 121.223 0.014 0.000 2.408 247 L HA 0.643 4.983 4.340 0.000 0.000 0.268 247 L C -1.784 175.080 176.870 -0.010 0.000 0.986 247 L CA -0.866 54.002 54.840 0.046 0.000 0.820 247 L CB 1.996 44.088 42.059 0.054 0.000 1.303 247 L HN 0.123 nan 8.230 nan 0.000 0.411 248 L N 5.963 127.200 121.223 0.024 0.000 2.343 248 L HA 0.614 4.954 4.340 0.000 0.000 0.278 248 L C -1.189 175.704 176.870 0.038 0.000 0.996 248 L CA -0.072 54.775 54.840 0.012 0.000 0.831 248 L CB 1.230 43.312 42.059 0.037 0.000 1.232 248 L HN 0.545 nan 8.230 nan 0.000 0.413 249 I N 6.810 127.394 120.570 0.023 0.000 2.291 249 I HA 0.298 4.468 4.170 0.000 0.000 0.290 249 I C -0.186 175.975 176.117 0.072 0.000 1.050 249 I CA -0.098 61.228 61.300 0.043 0.000 1.245 249 I CB 0.818 38.838 38.000 0.033 0.000 1.405 249 I HN 0.521 nan 8.210 nan 0.000 0.478 250 I N 6.742 127.356 120.570 0.072 0.000 2.448 250 I HA 0.383 4.553 4.170 0.000 0.000 0.284 250 I C 0.634 176.774 176.117 0.039 0.000 1.135 250 I CA -0.071 61.275 61.300 0.077 0.000 1.207 250 I CB 0.340 38.379 38.000 0.066 0.000 1.548 250 I HN 0.575 nan 8.210 nan 0.000 0.543 251 A N 2.955 125.805 122.820 0.051 0.000 2.261 251 A HA 0.346 4.666 4.320 0.000 0.000 0.323 251 A C 1.287 178.895 177.584 0.040 0.000 1.107 251 A CA -0.459 51.601 52.037 0.038 0.000 0.883 251 A CB 0.883 19.909 19.000 0.043 0.000 1.251 251 A HN 0.644 nan 8.150 nan 0.000 0.502 252 E N -0.774 119.446 120.200 0.033 0.000 2.171 252 E HA -0.179 4.171 4.350 0.000 0.000 0.197 252 E C -0.436 176.197 176.600 0.055 0.000 0.997 252 E CA 1.721 58.145 56.400 0.040 0.000 0.810 252 E CB 0.094 29.815 29.700 0.035 0.000 0.738 252 E HN 0.672 nan 8.360 nan 0.000 0.467 253 D N -2.277 118.157 120.400 0.057 0.000 2.820 253 D HA 0.051 4.691 4.640 0.000 0.000 0.244 253 D C -1.962 174.378 176.300 0.066 0.000 1.106 253 D CA -0.442 53.598 54.000 0.066 0.000 0.741 253 D CB 1.336 42.171 40.800 0.058 0.000 2.042 253 D HN -0.124 nan 8.370 nan 0.000 0.459 254 V N 3.242 123.204 119.914 0.081 0.000 2.293 254 V HA 0.362 4.482 4.120 0.000 0.000 0.275 254 V C 0.333 176.473 176.094 0.076 0.000 1.021 254 V CA -0.686 61.664 62.300 0.083 0.000 0.815 254 V CB 1.040 32.930 31.823 0.112 0.000 1.025 254 V HN 0.476 nan 8.190 nan 0.000 0.448 255 E N 2.821 123.055 120.200 0.058 0.000 2.418 255 E HA 0.105 4.455 4.350 0.000 0.000 0.261 255 E C 1.494 178.122 176.600 0.047 0.000 1.070 255 E CA 0.416 56.845 56.400 0.047 0.000 0.931 255 E CB 0.862 30.584 29.700 0.036 0.000 0.954 255 E HN 0.777 nan 8.360 nan 0.000 0.439 256 G N 2.306 111.129 108.800 0.037 0.000 2.532 256 G HA2 -0.331 3.629 3.960 0.000 0.000 0.222 256 G HA3 -0.331 3.629 3.960 0.000 0.000 0.222 256 G C 1.084 175.998 174.900 0.023 0.000 1.102 256 G CA 1.026 46.143 45.100 0.029 0.000 0.742 256 G HN 0.448 nan 8.290 nan 0.000 0.577 257 E N 0.715 120.930 120.200 0.024 0.000 2.001 257 E HA 0.103 4.453 4.350 0.000 0.000 0.193 257 E C 2.869 179.485 176.600 0.027 0.000 0.994 257 E CA 1.372 57.784 56.400 0.020 0.000 0.815 257 E CB -0.608 29.103 29.700 0.019 0.000 0.770 257 E HN 0.312 nan 8.360 nan 0.000 0.453 258 A N 0.260 123.102 122.820 0.037 0.000 2.014 258 A HA -0.060 4.260 4.320 0.000 0.000 0.218 258 A C 2.100 179.727 177.584 0.071 0.000 1.163 258 A CA 0.790 52.856 52.037 0.047 0.000 0.652 258 A CB -0.460 18.568 19.000 0.048 0.000 0.808 258 A HN 0.223 nan 8.150 nan 0.000 0.449 259 L N -0.228 121.042 121.223 0.078 0.000 2.027 259 L HA -0.015 4.325 4.340 0.000 0.000 0.206 259 L C 2.662 179.576 176.870 0.073 0.000 1.074 259 L CA 2.099 57.006 54.840 0.111 0.000 0.745 259 L CB -0.690 41.427 42.059 0.096 0.000 0.898 259 L HN 0.315 nan 8.230 nan 0.000 0.433 260 A N -1.839 120.995 122.820 0.024 0.000 2.019 260 A HA -0.168 4.152 4.320 0.000 0.000 0.219 260 A C 2.201 179.780 177.584 -0.010 0.000 1.164 260 A CA 2.076 54.101 52.037 -0.019 0.000 0.644 260 A CB -1.033 17.951 19.000 -0.026 0.000 0.805 260 A HN 0.523 nan 8.150 nan 0.000 0.449 261 T N 0.361 114.927 114.554 0.021 0.000 2.857 261 T HA -0.008 4.342 4.350 0.000 0.000 0.266 261 T C 1.760 176.491 174.700 0.052 0.000 1.048 261 T CA 1.281 63.396 62.100 0.024 0.000 1.139 261 T CB -0.298 68.586 68.868 0.028 0.000 0.874 261 T HN 0.385 nan 8.240 nan 0.000 0.455 262 L N 0.747 122.033 121.223 0.104 0.000 2.093 262 L HA -0.031 4.309 4.340 0.000 0.000 0.208 262 L C 2.626 179.642 176.870 0.244 0.000 1.085 262 L CA 0.684 55.630 54.840 0.177 0.000 0.755 262 L CB -0.661 41.554 42.059 0.259 0.000 0.904 262 L HN 0.132 nan 8.230 nan 0.000 0.435 263 V N -0.959 119.048 119.914 0.156 0.000 2.427 263 V HA -0.225 3.895 4.120 0.000 0.000 0.248 263 V C 2.315 178.384 176.094 -0.042 0.000 1.051 263 V CA 1.397 63.699 62.300 0.004 0.000 1.048 263 V CB -0.052 31.628 31.823 -0.238 0.000 0.666 263 V HN 0.221 nan 8.190 nan 0.000 0.456 264 V N 0.246 120.132 119.914 -0.047 0.000 2.667 264 V HA -0.173 3.947 4.120 0.000 0.000 0.252 264 V C 2.025 178.113 176.094 -0.011 0.000 1.065 264 V CA 1.963 64.228 62.300 -0.058 0.000 1.083 264 V CB -0.579 31.210 31.823 -0.056 0.000 0.692 264 V HN 0.632 nan 8.190 nan 0.000 0.468 265 N N -0.413 118.303 118.700 0.028 0.000 2.376 265 N HA -0.117 4.623 4.740 0.000 0.000 0.177 265 N C 1.819 177.360 175.510 0.051 0.000 1.024 265 N CA 1.483 54.555 53.050 0.037 0.000 0.893 265 N CB 0.061 38.575 38.487 0.043 0.000 0.980 265 N HN 0.650 nan 8.380 nan 0.000 0.439 266 T N -0.627 113.981 114.554 0.091 0.000 2.867 266 T HA -0.000 4.350 4.350 0.000 0.000 0.268 266 T C 1.043 175.783 174.700 0.066 0.000 1.057 266 T CA 0.550 62.714 62.100 0.106 0.000 1.136 266 T CB -0.038 68.962 68.868 0.221 0.000 0.874 266 T HN -0.040 nan 8.240 nan 0.000 0.466 267 M N 1.961 121.584 119.600 0.039 0.000 2.251 267 M HA 0.430 4.910 4.480 0.000 0.000 0.346 267 M C 0.861 177.167 176.300 0.010 0.000 1.499 267 M CA 0.402 55.712 55.300 0.016 0.000 1.128 267 M CB 0.579 33.168 32.600 -0.018 0.000 1.809 267 M HN 0.246 nan 8.290 nan 0.000 0.464 268 R N 1.082 121.590 120.500 0.013 0.000 2.902 268 R HA -0.146 4.194 4.340 0.000 0.000 0.237 268 R C 0.769 177.076 176.300 0.011 0.000 0.777 268 R CA 1.959 58.064 56.100 0.008 0.000 1.747 268 R CB -2.278 28.022 30.300 0.001 0.000 1.248 268 R HN 0.973 nan 8.270 nan 0.000 0.577 269 G N 1.333 110.142 108.800 0.015 0.000 2.985 269 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 269 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 269 G C 0.799 175.710 174.900 0.020 0.000 0.791 269 G CA 0.120 45.229 45.100 0.016 0.000 1.934 269 G HN 0.517 nan 8.290 nan 0.000 0.563 270 I N -1.333 119.247 120.570 0.017 0.000 5.365 270 I HA -0.370 3.800 4.170 0.000 0.000 0.130 270 I C 1.955 178.084 176.117 0.020 0.000 1.216 270 I CA 1.067 62.377 61.300 0.016 0.000 2.546 270 I CB -1.063 36.946 38.000 0.014 0.000 2.091 270 I HN 0.247 nan 8.210 nan 0.000 0.329 271 V N -2.248 117.674 119.914 0.014 0.000 2.453 271 V HA -0.041 4.079 4.120 0.000 0.000 0.247 271 V C 1.623 177.718 176.094 0.002 0.000 1.048 271 V CA 1.663 63.968 62.300 0.010 0.000 1.049 271 V CB -0.927 30.895 31.823 -0.003 0.000 0.672 271 V HN 0.853 nan 8.190 nan 0.000 0.457 272 K N -0.464 119.937 120.400 0.002 0.000 1.957 272 K HA -0.212 4.108 4.320 0.000 0.000 0.155 272 K C 0.156 176.730 176.600 -0.043 0.000 1.342 272 K CA 1.841 58.125 56.287 -0.005 0.000 0.382 272 K CB -1.800 30.708 32.500 0.014 0.000 0.664 272 K HN 0.439 nan 8.250 nan 0.000 0.799 273 V N 0.307 120.165 119.914 -0.093 0.000 2.919 273 V HA 0.784 4.904 4.120 0.000 0.000 0.316 273 V C -0.330 175.468 176.094 -0.492 0.000 1.077 273 V CA -0.326 61.865 62.300 -0.181 0.000 0.977 273 V CB 1.808 33.565 31.823 -0.111 0.000 1.039 273 V HN 0.800 nan 8.190 nan 0.000 0.441 274 A N 1.644 124.154 122.820 -0.518 0.000 2.374 274 A HA 0.948 5.268 4.320 0.000 0.000 0.305 274 A C -0.423 176.904 177.584 -0.430 0.000 1.053 274 A CA -0.295 51.232 52.037 -0.851 0.000 0.726 274 A CB 1.550 20.302 19.000 -0.414 0.000 1.229 274 A HN 1.511 nan 8.150 nan 0.000 0.431 275 A N 1.546 124.181 122.820 -0.308 0.000 2.342 275 A HA 0.855 5.175 4.320 0.000 0.000 0.323 275 A C -0.195 177.521 177.584 0.219 0.000 1.125 275 A CA -0.117 51.970 52.037 0.082 0.000 0.785 275 A CB 1.106 20.221 19.000 0.193 0.000 1.221 275 A HN 2.254 nan 8.150 nan 0.000 0.463 276 V N -0.415 119.604 119.914 0.176 0.000 3.159 276 V HA 0.775 4.895 4.120 0.000 0.000 0.308 276 V C -0.672 175.526 176.094 0.174 0.000 1.190 276 V CA -1.161 61.256 62.300 0.194 0.000 1.037 276 V CB 1.748 33.699 31.823 0.212 0.000 1.060 276 V HN 1.083 nan 8.190 nan 0.000 0.437 277 K N 1.860 122.363 120.400 0.171 0.000 2.123 277 K HA 0.884 5.204 4.320 0.000 0.000 0.248 277 K C 0.025 176.702 176.600 0.127 0.000 0.969 277 K CA -0.146 56.220 56.287 0.131 0.000 0.882 277 K CB 1.898 34.461 32.500 0.105 0.000 1.080 277 K HN 1.330 nan 8.250 nan 0.000 0.441 278 A N 2.735 125.586 122.820 0.051 0.000 2.511 278 A HA 0.206 4.526 4.320 0.000 0.000 0.242 278 A C -1.985 175.581 177.584 -0.030 0.000 1.069 278 A CA -1.161 50.851 52.037 -0.043 0.000 0.763 278 A CB -0.628 18.348 19.000 -0.040 0.000 1.001 278 A HN 0.627 nan 8.150 nan 0.000 0.498 279 P HA 0.370 nan 4.420 nan 0.000 0.271 279 P C 0.680 177.988 177.300 0.013 0.000 1.226 279 P CA 1.544 64.610 63.100 -0.057 0.000 0.765 279 P CB 0.605 32.144 31.700 -0.269 0.000 0.835 280 G N 3.046 111.920 108.800 0.123 0.000 2.587 280 G HA2 0.049 4.009 3.960 0.000 0.000 0.212 280 G HA3 0.049 4.009 3.960 0.000 0.000 0.212 280 G C -1.025 174.074 174.900 0.333 0.000 1.327 280 G CA -0.174 45.054 45.100 0.212 0.000 0.898 280 G HN 0.716 nan 8.290 nan 0.000 0.551 281 F N -2.720 117.235 119.950 0.009 0.000 2.741 281 F HA 0.759 5.286 4.527 0.000 0.000 0.311 281 F C 1.057 176.863 175.800 0.010 0.000 1.149 281 F CA 0.479 58.485 58.000 0.011 0.000 0.930 281 F CB 0.793 39.805 39.000 0.019 0.000 1.312 281 F HN 2.496 nan 8.300 nan 0.000 0.450 282 G N 1.327 110.114 108.800 -0.022 0.000 2.602 282 G HA2 -0.348 3.612 3.960 0.000 0.000 0.310 282 G HA3 -0.348 3.612 3.960 0.000 0.000 0.310 282 G C 0.659 175.476 174.900 -0.138 0.000 1.183 282 G CA 0.834 45.866 45.100 -0.113 0.000 0.979 282 G HN 0.955 nan 8.290 nan 0.000 0.545 283 D N 1.076 121.361 120.400 -0.192 0.000 2.091 283 D HA -0.070 4.570 4.640 0.000 0.000 0.199 283 D C 2.662 178.883 176.300 -0.130 0.000 0.980 283 D CA 1.520 55.440 54.000 -0.134 0.000 0.831 283 D CB -0.115 40.612 40.800 -0.122 0.000 0.987 283 D HN 0.613 nan 8.370 nan 0.000 0.460 284 R N 1.074 121.465 120.500 -0.182 0.000 2.237 284 R HA -0.020 4.320 4.340 0.000 0.000 0.219 284 R C 2.179 178.418 176.300 -0.103 0.000 1.080 284 R CA 0.585 56.605 56.100 -0.133 0.000 0.995 284 R CB -0.300 29.915 30.300 -0.142 0.000 0.875 284 R HN 0.042 nan 8.270 nan 0.000 0.462 285 R N 2.442 122.878 120.500 -0.106 0.000 2.070 285 R HA -0.151 4.189 4.340 0.000 0.000 0.233 285 R C 1.598 177.863 176.300 -0.060 0.000 1.137 285 R CA 2.177 58.243 56.100 -0.057 0.000 0.945 285 R CB -0.093 30.196 30.300 -0.017 0.000 0.845 285 R HN 0.445 nan 8.270 nan 0.000 0.430 286 K N -0.488 119.880 120.400 -0.054 0.000 2.217 286 K HA 0.070 4.390 4.320 0.000 0.000 0.202 286 K C 1.921 178.492 176.600 -0.049 0.000 1.051 286 K CA 1.066 57.325 56.287 -0.047 0.000 0.952 286 K CB -0.023 32.456 32.500 -0.035 0.000 0.736 286 K HN 0.165 nan 8.250 nan 0.000 0.453 287 A N 1.313 124.101 122.820 -0.054 0.000 2.016 287 A HA -0.002 4.318 4.320 0.000 0.000 0.217 287 A C 2.105 179.657 177.584 -0.053 0.000 1.162 287 A CA 0.884 52.892 52.037 -0.047 0.000 0.662 287 A CB -0.273 18.700 19.000 -0.046 0.000 0.812 287 A HN 0.280 nan 8.150 nan 0.000 0.450 288 M N -0.552 119.008 119.600 -0.067 0.000 2.254 288 M HA 0.139 4.619 4.480 0.000 0.000 0.265 288 M C 1.701 177.935 176.300 -0.110 0.000 1.066 288 M CA 1.243 56.493 55.300 -0.085 0.000 1.123 288 M CB -0.400 32.142 32.600 -0.097 0.000 1.388 288 M HN 0.350 nan 8.290 nan 0.000 0.425 289 L N -0.753 120.409 121.223 -0.102 0.000 2.141 289 L HA -0.183 4.157 4.340 0.000 0.000 0.209 289 L C 2.504 179.335 176.870 -0.066 0.000 1.094 289 L CA 0.855 55.635 54.840 -0.100 0.000 0.763 289 L CB -0.614 41.401 42.059 -0.074 0.000 0.908 289 L HN 0.328 nan 8.230 nan 0.000 0.437 290 Q N 0.014 119.784 119.800 -0.050 0.000 2.167 290 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 290 Q C 1.659 177.642 176.000 -0.029 0.000 0.970 290 Q CA 1.392 57.175 55.803 -0.033 0.000 0.855 290 Q CB -0.098 28.623 28.738 -0.028 0.000 0.911 290 Q HN 0.506 nan 8.270 nan 0.000 0.438 291 D N -0.103 120.275 120.400 -0.037 0.000 2.144 291 D HA -0.090 4.550 4.640 0.000 0.000 0.200 291 D C 1.955 178.243 176.300 -0.021 0.000 0.978 291 D CA 0.740 54.725 54.000 -0.026 0.000 0.833 291 D CB -0.091 40.692 40.800 -0.029 0.000 0.961 291 D HN 0.318 nan 8.370 nan 0.000 0.470 292 I N 1.038 121.583 120.570 -0.041 0.000 2.353 292 I HA -0.164 4.006 4.170 0.000 0.000 0.248 292 I C 2.448 178.563 176.117 -0.003 0.000 1.119 292 I CA 0.664 61.949 61.300 -0.025 0.000 1.417 292 I CB -0.191 37.765 38.000 -0.073 0.000 1.078 292 I HN -0.094 nan 8.210 nan 0.000 0.421 293 A N 0.801 123.615 122.820 -0.011 0.000 1.933 293 A HA -0.171 4.149 4.320 0.000 0.000 0.218 293 A C 2.376 179.965 177.584 0.009 0.000 1.175 293 A CA 2.313 54.352 52.037 0.002 0.000 0.628 293 A CB -0.997 18.000 19.000 -0.004 0.000 0.814 293 A HN 0.395 nan 8.150 nan 0.000 0.444 294 T N 0.340 114.896 114.554 0.004 0.000 2.821 294 T HA -0.012 4.338 4.350 0.000 0.000 0.267 294 T C 1.818 176.526 174.700 0.013 0.000 1.046 294 T CA 1.191 63.295 62.100 0.007 0.000 1.139 294 T CB -0.297 68.572 68.868 0.002 0.000 0.871 294 T HN 0.334 nan 8.240 nan 0.000 0.454 295 L N 1.354 122.586 121.223 0.015 0.000 1.988 295 L HA -0.098 4.242 4.340 0.000 0.000 0.207 295 L C 3.121 180.006 176.870 0.025 0.000 1.071 295 L CA 1.826 56.679 54.840 0.021 0.000 0.744 295 L CB -1.116 40.961 42.059 0.030 0.000 0.893 295 L HN 0.427 nan 8.230 nan 0.000 0.433 296 T N -2.970 111.602 114.554 0.030 0.000 3.035 296 T HA 0.062 4.412 4.350 0.000 0.000 0.268 296 T C 1.281 176.004 174.700 0.039 0.000 1.109 296 T CA 0.515 62.636 62.100 0.036 0.000 1.119 296 T CB -0.164 68.732 68.868 0.048 0.000 0.900 296 T HN 0.539 nan 8.240 nan 0.000 0.503 297 G N 0.414 109.234 108.800 0.033 0.000 2.289 297 G HA2 0.169 4.129 3.960 0.000 0.000 0.280 297 G HA3 0.169 4.129 3.960 0.000 0.000 0.280 297 G C 0.184 175.109 174.900 0.042 0.000 1.089 297 G CA -0.197 44.923 45.100 0.034 0.000 0.939 297 G HN 1.062 nan 8.290 nan 0.000 0.499 298 G N -1.547 107.275 108.800 0.037 0.000 3.042 298 G HA2 0.882 4.842 3.960 0.000 0.000 0.278 298 G HA3 0.882 4.842 3.960 0.000 0.000 0.278 298 G C -0.586 174.326 174.900 0.019 0.000 1.371 298 G CA 0.144 45.266 45.100 0.037 0.000 1.009 298 G HN 0.751 nan 8.290 nan 0.000 0.523 299 T N 0.282 114.844 114.554 0.013 0.000 2.824 299 T HA 0.466 4.816 4.350 0.000 0.000 0.282 299 T C -0.230 174.470 174.700 0.001 0.000 0.993 299 T CA -0.303 61.800 62.100 0.004 0.000 0.967 299 T CB 1.743 70.611 68.868 -0.000 0.000 0.960 299 T HN 0.372 nan 8.240 nan 0.000 0.441 300 V N 4.193 124.105 119.914 -0.004 0.000 2.470 300 V HA 0.205 4.325 4.120 0.000 0.000 0.276 300 V C 0.281 176.371 176.094 -0.006 0.000 1.040 300 V CA -0.531 61.765 62.300 -0.007 0.000 1.008 300 V CB 0.075 31.890 31.823 -0.014 0.000 0.990 300 V HN 0.749 nan 8.190 nan 0.000 0.477 301 I N 5.966 126.533 120.570 -0.005 0.000 2.311 301 I HA 0.109 4.279 4.170 0.000 0.000 0.297 301 I C 1.141 177.256 176.117 -0.004 0.000 1.131 301 I CA 0.866 62.163 61.300 -0.005 0.000 1.289 301 I CB 0.217 38.215 38.000 -0.004 0.000 1.446 301 I HN 0.824 nan 8.210 nan 0.000 0.524 302 S N 4.162 119.858 115.700 -0.005 0.000 2.632 302 S HA 0.291 4.761 4.470 0.000 0.000 0.267 302 S C 1.271 175.869 174.600 -0.003 0.000 1.193 302 S CA -0.621 57.576 58.200 -0.005 0.000 1.003 302 S CB 0.654 63.850 63.200 -0.007 0.000 1.073 302 S HN 0.520 nan 8.310 nan 0.000 0.553 303 E N 1.642 121.840 120.200 -0.002 0.000 2.033 303 E HA -0.236 4.114 4.350 0.000 0.000 0.199 303 E C 2.185 178.784 176.600 -0.001 0.000 1.011 303 E CA 2.071 58.471 56.400 -0.000 0.000 0.815 303 E CB -0.681 29.018 29.700 -0.001 0.000 0.755 303 E HN 0.917 nan 8.360 nan 0.000 0.451 304 E N 0.524 120.722 120.200 -0.002 0.000 2.106 304 E HA -0.124 4.226 4.350 0.000 0.000 0.192 304 E C 2.061 178.659 176.600 -0.003 0.000 0.984 304 E CA 0.940 57.338 56.400 -0.003 0.000 0.806 304 E CB -0.403 29.295 29.700 -0.004 0.000 0.750 304 E HN 0.283 nan 8.360 nan 0.000 0.458 305 I N 1.848 122.415 120.570 -0.004 0.000 3.564 305 I HA 0.060 4.230 4.170 0.000 0.000 0.294 305 I C 2.198 178.313 176.117 -0.004 0.000 1.289 305 I CA 0.323 61.620 61.300 -0.005 0.000 1.325 305 I CB -0.221 37.775 38.000 -0.006 0.000 1.039 305 I HN 0.184 nan 8.210 nan 0.000 0.474 306 G N 1.578 110.377 108.800 -0.002 0.000 2.469 306 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 306 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 306 G C 1.520 176.420 174.900 -0.001 0.000 1.136 306 G CA 0.777 45.877 45.100 -0.000 0.000 0.759 306 G HN 0.210 nan 8.290 nan 0.000 0.562 307 M N 0.682 120.281 119.600 -0.002 0.000 2.175 307 M HA 0.068 4.548 4.480 0.000 0.000 0.264 307 M C 2.195 178.492 176.300 -0.005 0.000 1.063 307 M CA 0.794 56.093 55.300 -0.003 0.000 1.119 307 M CB -0.307 32.291 32.600 -0.003 0.000 1.377 307 M HN 0.086 nan 8.290 nan 0.000 0.415 308 E N 0.172 120.368 120.200 -0.006 0.000 2.401 308 E HA -0.124 4.226 4.350 0.000 0.000 0.199 308 E C 1.990 178.584 176.600 -0.011 0.000 1.023 308 E CA 0.511 56.905 56.400 -0.009 0.000 0.859 308 E CB -0.455 29.239 29.700 -0.010 0.000 0.780 308 E HN 0.415 nan 8.360 nan 0.000 0.523 309 L N 1.255 122.474 121.223 -0.007 0.000 2.129 309 L HA -0.213 4.127 4.340 0.000 0.000 0.212 309 L C 2.027 178.891 176.870 -0.010 0.000 1.087 309 L CA 1.834 56.670 54.840 -0.007 0.000 0.757 309 L CB -0.388 41.670 42.059 -0.001 0.000 0.896 309 L HN 0.157 nan 8.230 nan 0.000 0.434 310 E N 0.434 120.628 120.200 -0.009 0.000 2.112 310 E HA -0.153 4.197 4.350 0.000 0.000 0.190 310 E C 1.140 177.730 176.600 -0.017 0.000 0.979 310 E CA 0.672 57.065 56.400 -0.011 0.000 0.814 310 E CB 0.151 29.846 29.700 -0.008 0.000 0.762 310 E HN 0.550 nan 8.360 nan 0.000 0.460 311 K N -0.067 120.322 120.400 -0.018 0.000 2.965 311 K HA 0.435 4.755 4.320 0.000 0.000 0.216 311 K C -0.587 175.995 176.600 -0.029 0.000 1.164 311 K CA -0.234 56.039 56.287 -0.023 0.000 1.153 311 K CB 1.232 33.721 32.500 -0.018 0.000 1.045 311 K HN -0.068 nan 8.250 nan 0.000 0.460 312 A N 1.593 124.393 122.820 -0.033 0.000 2.350 312 A HA 0.237 4.557 4.320 0.000 0.000 0.293 312 A C 0.148 177.694 177.584 -0.063 0.000 1.231 312 A CA -0.430 51.583 52.037 -0.041 0.000 0.883 312 A CB -0.014 18.965 19.000 -0.036 0.000 1.133 312 A HN 0.444 nan 8.150 nan 0.000 0.533 313 T N 2.308 116.823 114.554 -0.065 0.000 2.788 313 T HA 0.258 4.608 4.350 0.000 0.000 0.287 313 T C 1.508 176.127 174.700 -0.135 0.000 1.007 313 T CA -0.573 61.474 62.100 -0.088 0.000 1.005 313 T CB 0.449 69.278 68.868 -0.065 0.000 1.012 313 T HN 0.426 nan 8.240 nan 0.000 0.530 314 L N 0.233 121.339 121.223 -0.195 0.000 2.456 314 L HA -0.065 4.275 4.340 0.000 0.000 0.224 314 L C 2.488 179.249 176.870 -0.181 0.000 1.148 314 L CA 1.193 55.831 54.840 -0.336 0.000 0.825 314 L CB -0.643 41.142 42.059 -0.456 0.000 0.937 314 L HN 0.753 nan 8.230 nan 0.000 0.450 315 E N -0.090 120.057 120.200 -0.089 0.000 2.208 315 E HA -0.157 4.193 4.350 0.000 0.000 0.193 315 E C 1.241 177.833 176.600 -0.012 0.000 0.988 315 E CA 0.823 57.207 56.400 -0.027 0.000 0.828 315 E CB 0.074 29.762 29.700 -0.020 0.000 0.763 315 E HN 0.504 nan 8.360 nan 0.000 0.478 316 D N 0.292 120.673 120.400 -0.031 0.000 2.323 316 D HA -0.020 4.620 4.640 0.000 0.000 0.209 316 D C 0.036 176.337 176.300 0.002 0.000 0.973 316 D CA 0.381 54.372 54.000 -0.015 0.000 0.874 316 D CB 0.286 41.072 40.800 -0.024 0.000 0.930 316 D HN 0.055 nan 8.370 nan 0.000 0.521 317 L N 1.372 122.590 121.223 -0.008 0.000 2.281 317 L HA 0.306 4.646 4.340 0.000 0.000 0.285 317 L C 1.298 178.266 176.870 0.163 0.000 1.074 317 L CA -0.220 54.654 54.840 0.056 0.000 0.817 317 L CB 1.135 43.186 42.059 -0.014 0.000 1.168 317 L HN -0.182 nan 8.230 nan 0.000 0.434 318 G N 2.490 111.373 108.800 0.139 0.000 2.651 318 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 318 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 318 G C -0.764 174.236 174.900 0.168 0.000 1.216 318 G CA -0.235 44.942 45.100 0.128 0.000 0.913 318 G HN 0.583 nan 8.290 nan 0.000 0.535 319 Q N -1.491 118.358 119.800 0.083 0.000 2.377 319 Q HA 0.595 4.935 4.340 0.000 0.000 0.279 319 Q C -1.034 174.947 176.000 -0.031 0.000 1.049 319 Q CA -0.829 54.965 55.803 -0.014 0.000 0.825 319 Q CB 2.162 30.846 28.738 -0.091 0.000 1.401 319 Q HN 0.912 nan 8.270 nan 0.000 0.404 320 A N 1.980 124.761 122.820 -0.066 0.000 2.527 320 A HA 0.429 4.749 4.320 0.000 0.000 0.293 320 A C -0.307 177.238 177.584 -0.065 0.000 1.117 320 A CA -0.555 51.457 52.037 -0.041 0.000 0.723 320 A CB 1.720 20.713 19.000 -0.012 0.000 1.313 320 A HN 0.865 nan 8.150 nan 0.000 0.411 321 K N -0.450 119.924 120.400 -0.043 0.000 2.103 321 K HA 0.036 4.356 4.320 0.000 0.000 0.204 321 K C 0.681 177.255 176.600 -0.044 0.000 1.052 321 K CA 1.291 57.551 56.287 -0.046 0.000 0.945 321 K CB 0.072 32.554 32.500 -0.029 0.000 0.722 321 K HN 0.614 nan 8.250 nan 0.000 0.443 322 R N -0.552 119.928 120.500 -0.032 0.000 2.664 322 R HA 0.291 4.631 4.340 0.000 0.000 0.266 322 R C -2.126 174.164 176.300 -0.018 0.000 1.046 322 R CA -0.696 55.388 56.100 -0.028 0.000 0.885 322 R CB 2.012 32.298 30.300 -0.022 0.000 1.254 322 R HN -0.066 nan 8.270 nan 0.000 0.465 323 V N 3.141 123.045 119.914 -0.017 0.000 2.686 323 V HA 0.520 4.640 4.120 0.000 0.000 0.306 323 V C -0.964 175.123 176.094 -0.012 0.000 1.065 323 V CA -0.750 61.543 62.300 -0.011 0.000 0.894 323 V CB 2.199 34.021 31.823 -0.002 0.000 1.004 323 V HN 0.509 nan 8.190 nan 0.000 0.424 324 V N 5.698 125.600 119.914 -0.019 0.000 2.444 324 V HA 0.551 4.671 4.120 0.000 0.000 0.294 324 V C -0.446 175.638 176.094 -0.018 0.000 1.022 324 V CA -0.398 61.896 62.300 -0.010 0.000 0.850 324 V CB 1.847 33.664 31.823 -0.010 0.000 0.992 324 V HN 0.723 nan 8.190 nan 0.000 0.426 325 I N 4.274 124.862 120.570 0.030 0.000 2.371 325 I HA 0.425 4.595 4.170 0.000 0.000 0.282 325 I C 0.153 176.354 176.117 0.139 0.000 1.031 325 I CA -0.381 60.954 61.300 0.058 0.000 1.180 325 I CB 0.974 39.063 38.000 0.148 0.000 1.336 325 I HN 0.518 nan 8.210 nan 0.000 0.467 326 N N 4.388 123.109 118.700 0.035 0.000 2.332 326 N HA 0.225 4.965 4.740 0.000 0.000 0.282 326 N C 1.130 176.581 175.510 -0.098 0.000 1.288 326 N CA -0.256 52.823 53.050 0.049 0.000 0.949 326 N CB 0.629 39.116 38.487 -0.001 0.000 1.108 326 N HN 0.364 nan 8.380 nan 0.000 0.542 327 K N -0.272 120.052 120.400 -0.126 0.000 2.063 327 K HA -0.152 4.168 4.320 0.000 0.000 0.208 327 K C -0.161 176.187 176.600 -0.421 0.000 1.048 327 K CA 1.959 58.019 56.287 -0.377 0.000 0.928 327 K CB -0.192 32.233 32.500 -0.125 0.000 0.713 327 K HN 0.685 nan 8.250 nan 0.000 0.442 328 D N -1.044 119.223 120.400 -0.223 0.000 2.636 328 D HA 0.046 4.686 4.640 0.000 0.000 0.270 328 D C -0.929 175.291 176.300 -0.133 0.000 1.430 328 D CA -0.441 53.458 54.000 -0.168 0.000 0.796 328 D CB 0.797 41.534 40.800 -0.104 0.000 1.117 328 D HN -0.152 nan 8.370 nan 0.000 0.480 329 T N -1.208 113.251 114.554 -0.159 0.000 3.032 329 T HA 0.551 4.901 4.350 0.000 0.000 0.312 329 T C -0.717 173.834 174.700 -0.248 0.000 1.078 329 T CA -0.685 61.306 62.100 -0.181 0.000 1.028 329 T CB 1.908 70.708 68.868 -0.114 0.000 1.091 329 T HN -0.119 nan 8.240 nan 0.000 0.457 330 T N 2.221 116.495 114.554 -0.467 0.000 2.812 330 T HA 0.651 5.001 4.350 0.000 0.000 0.282 330 T C -0.434 173.956 174.700 -0.517 0.000 0.990 330 T CA -0.525 61.258 62.100 -0.529 0.000 0.960 330 T CB 1.616 70.005 68.868 -0.799 0.000 0.948 330 T HN 0.732 nan 8.240 nan 0.000 0.438 331 T N 3.933 118.344 114.554 -0.238 0.000 2.809 331 T HA 0.595 4.945 4.350 0.000 0.000 0.284 331 T C -0.403 174.269 174.700 -0.047 0.000 0.992 331 T CA -0.679 61.347 62.100 -0.124 0.000 0.957 331 T CB 0.052 68.877 68.868 -0.072 0.000 0.942 331 T HN 0.477 nan 8.240 nan 0.000 0.439 332 I N 6.781 127.359 120.570 0.013 0.000 2.291 332 I HA 0.364 4.534 4.170 0.000 0.000 0.292 332 I C 0.058 176.192 176.117 0.028 0.000 1.064 332 I CA -0.543 60.784 61.300 0.045 0.000 1.269 332 I CB 0.770 38.834 38.000 0.106 0.000 1.418 332 I HN 0.526 nan 8.210 nan 0.000 0.485 333 I N 6.139 126.716 120.570 0.010 0.000 2.325 333 I HA 0.129 4.299 4.170 0.000 0.000 0.291 333 I C 0.303 176.421 176.117 0.002 0.000 1.019 333 I CA -0.247 61.056 61.300 0.005 0.000 1.302 333 I CB 0.576 38.574 38.000 -0.004 0.000 1.401 333 I HN 0.669 nan 8.210 nan 0.000 0.485 334 D N 5.279 125.682 120.400 0.005 0.000 4.028 334 D HA -0.120 4.520 4.640 0.000 0.000 0.233 334 D C -0.083 176.218 176.300 0.002 0.000 1.080 334 D CA 0.622 54.623 54.000 0.002 0.000 1.181 334 D CB 0.116 40.913 40.800 -0.005 0.000 0.815 334 D HN 0.820 nan 8.370 nan 0.000 0.401 335 G N 1.604 110.410 108.800 0.010 0.000 2.476 335 G HA2 0.512 4.472 3.960 0.000 0.000 0.286 335 G HA3 0.512 4.472 3.960 0.000 0.000 0.286 335 G C 0.253 175.157 174.900 0.008 0.000 1.177 335 G CA -0.523 44.584 45.100 0.013 0.000 0.870 335 G HN 0.342 nan 8.290 nan 0.000 0.528 336 V N 1.460 121.379 119.914 0.009 0.000 2.304 336 V HA 0.640 4.760 4.120 0.000 0.000 0.262 336 V C 0.944 177.048 176.094 0.017 0.000 1.061 336 V CA 0.629 62.934 62.300 0.010 0.000 0.872 336 V CB 0.392 32.220 31.823 0.008 0.000 1.077 336 V HN 1.356 nan 8.190 nan 0.000 0.480 337 G N 3.265 112.073 108.800 0.014 0.000 4.112 337 G HA2 -0.022 3.938 3.960 0.000 0.000 0.223 337 G HA3 -0.022 3.938 3.960 0.000 0.000 0.223 337 G C -0.181 174.725 174.900 0.011 0.000 0.883 337 G CA -0.721 44.388 45.100 0.015 0.000 1.195 337 G HN 0.585 nan 8.290 nan 0.000 0.730 338 E N 0.571 120.777 120.200 0.010 0.000 2.461 338 E HA 0.305 4.655 4.350 0.000 0.000 0.263 338 E C 0.962 177.566 176.600 0.007 0.000 1.143 338 E CA 0.815 57.220 56.400 0.008 0.000 0.994 338 E CB 0.721 30.425 29.700 0.006 0.000 0.973 338 E HN 0.458 nan 8.360 nan 0.000 0.457 339 E N 0.054 120.257 120.200 0.006 0.000 3.289 339 E HA -0.443 3.907 4.350 0.000 0.000 0.386 339 E C 1.368 177.971 176.600 0.005 0.000 1.526 339 E CA 1.223 57.626 56.400 0.005 0.000 1.519 339 E CB -1.113 28.590 29.700 0.005 0.000 1.657 339 E HN 0.602 nan 8.360 nan 0.000 0.479 340 A N 0.274 123.097 122.820 0.005 0.000 1.853 340 A HA -0.394 3.926 4.320 0.000 0.000 0.255 340 A C 2.314 179.901 177.584 0.004 0.000 2.273 340 A CA 4.952 56.992 52.037 0.004 0.000 0.797 340 A CB -1.743 17.260 19.000 0.005 0.000 0.844 340 A HN 1.121 nan 8.150 nan 0.000 0.520 341 A N -0.891 121.933 122.820 0.006 0.000 1.845 341 A HA -0.045 4.275 4.320 0.000 0.000 0.215 341 A C 2.201 179.788 177.584 0.005 0.000 1.195 341 A CA 1.764 53.805 52.037 0.006 0.000 0.616 341 A CB -0.724 18.280 19.000 0.008 0.000 0.832 341 A HN 0.631 nan 8.150 nan 0.000 0.443 342 I N -0.968 119.605 120.570 0.006 0.000 2.226 342 I HA -0.271 3.898 4.170 0.000 0.000 0.245 342 I C 2.758 178.877 176.117 0.005 0.000 1.100 342 I CA 1.750 63.053 61.300 0.006 0.000 1.374 342 I CB -0.342 37.663 38.000 0.009 0.000 1.057 342 I HN 0.340 nan 8.210 nan 0.000 0.413 343 Q N 1.182 120.984 119.800 0.004 0.000 2.170 343 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 343 Q C 2.119 178.120 176.000 0.002 0.000 0.976 343 Q CA 1.889 57.694 55.803 0.003 0.000 0.858 343 Q CB -0.623 28.117 28.738 0.003 0.000 0.907 343 Q HN 0.501 nan 8.270 nan 0.000 0.433 344 G N -0.452 108.349 108.800 0.002 0.000 2.403 344 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 344 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 344 G C 1.567 176.467 174.900 -0.000 0.000 1.154 344 G CA 0.677 45.777 45.100 0.001 0.000 0.784 344 G HN 0.254 nan 8.290 nan 0.000 0.538 345 R N 0.259 120.759 120.500 -0.000 0.000 2.081 345 R HA 0.011 4.351 4.340 0.000 0.000 0.235 345 R C 2.593 178.892 176.300 -0.002 0.000 1.131 345 R CA 1.211 57.310 56.100 -0.002 0.000 0.960 345 R CB -0.847 29.452 30.300 -0.001 0.000 0.856 345 R HN 0.214 nan 8.270 nan 0.000 0.436 346 V N 0.591 120.505 119.914 -0.000 0.000 2.407 346 V HA -0.194 3.926 4.120 0.000 0.000 0.248 346 V C 2.290 178.383 176.094 -0.001 0.000 1.055 346 V CA 1.845 64.145 62.300 -0.000 0.000 1.049 346 V CB -0.845 30.979 31.823 0.002 0.000 0.662 346 V HN 0.512 nan 8.190 nan 0.000 0.455 347 A N -0.813 122.007 122.820 -0.001 0.000 1.933 347 A HA -0.273 4.047 4.320 0.000 0.000 0.218 347 A C 2.183 179.766 177.584 -0.002 0.000 1.175 347 A CA 1.877 53.913 52.037 -0.001 0.000 0.628 347 A CB -0.389 18.610 19.000 -0.000 0.000 0.814 347 A HN 0.637 nan 8.150 nan 0.000 0.444 348 Q N -0.475 119.324 119.800 -0.003 0.000 2.016 348 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 348 Q C 2.070 178.068 176.000 -0.004 0.000 0.978 348 Q CA 1.618 57.419 55.803 -0.004 0.000 0.833 348 Q CB -0.335 28.401 28.738 -0.005 0.000 0.895 348 Q HN 0.741 nan 8.270 nan 0.000 0.427 349 I N 0.380 120.947 120.570 -0.005 0.000 2.361 349 I HA -0.245 3.925 4.170 0.000 0.000 0.251 349 I C 2.548 178.662 176.117 -0.004 0.000 1.133 349 I CA 0.952 62.248 61.300 -0.006 0.000 1.413 349 I CB -0.294 37.702 38.000 -0.007 0.000 1.073 349 I HN 0.140 nan 8.210 nan 0.000 0.424 350 R N 0.752 121.250 120.500 -0.003 0.000 2.189 350 R HA -0.144 4.196 4.340 0.000 0.000 0.223 350 R C 2.245 178.544 176.300 -0.002 0.000 1.092 350 R CA 0.981 57.079 56.100 -0.002 0.000 0.989 350 R CB -0.013 30.286 30.300 -0.002 0.000 0.876 350 R HN 0.376 nan 8.270 nan 0.000 0.457 351 Q N -0.496 119.302 119.800 -0.002 0.000 2.408 351 Q HA -0.035 4.305 4.340 0.000 0.000 0.205 351 Q C 1.297 177.296 176.000 -0.001 0.000 0.919 351 Q CA 0.362 56.164 55.803 -0.001 0.000 0.932 351 Q CB 0.551 29.288 28.738 -0.002 0.000 1.058 351 Q HN 0.408 nan 8.270 nan 0.000 0.517 352 Q N 0.486 120.285 119.800 -0.002 0.000 2.123 352 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 352 Q C 2.221 178.221 176.000 -0.000 0.000 0.966 352 Q CA 1.156 56.958 55.803 -0.002 0.000 0.845 352 Q CB -0.315 28.420 28.738 -0.004 0.000 0.907 352 Q HN 0.580 nan 8.270 nan 0.000 0.439 353 I N -1.079 119.491 120.570 -0.001 0.000 2.454 353 I HA -0.169 4.001 4.170 0.000 0.000 0.254 353 I C 1.623 177.742 176.117 0.002 0.000 1.156 353 I CA 1.264 62.565 61.300 0.000 0.000 1.433 353 I CB -0.313 37.686 38.000 -0.002 0.000 1.082 353 I HN -0.084 nan 8.210 nan 0.000 0.432 354 E N 1.930 122.131 120.200 0.001 0.000 2.106 354 E HA -0.114 4.236 4.350 0.000 0.000 0.192 354 E C 0.682 177.284 176.600 0.003 0.000 0.984 354 E CA 0.839 57.240 56.400 0.002 0.000 0.806 354 E CB -0.322 29.378 29.700 0.001 0.000 0.750 354 E HN 0.712 nan 8.360 nan 0.000 0.458 355 E N 1.493 121.695 120.200 0.003 0.000 1.858 355 E HA 0.236 4.586 4.350 0.000 0.000 0.278 355 E C -0.444 176.160 176.600 0.006 0.000 1.172 355 E CA -0.375 56.027 56.400 0.003 0.000 1.127 355 E CB 0.040 29.741 29.700 0.002 0.000 1.084 355 E HN 0.085 nan 8.360 nan 0.000 0.455 356 A N 2.865 125.689 122.820 0.007 0.000 2.537 356 A HA 0.098 4.418 4.320 0.000 0.000 0.260 356 A C 1.040 178.631 177.584 0.012 0.000 1.082 356 A CA 0.297 52.340 52.037 0.010 0.000 0.765 356 A CB -0.064 18.942 19.000 0.009 0.000 1.019 356 A HN 0.607 nan 8.150 nan 0.000 0.507 357 T N -0.028 114.536 114.554 0.017 0.000 2.977 357 T HA 0.380 4.730 4.350 0.000 0.000 0.152 357 T C 0.594 175.310 174.700 0.026 0.000 0.867 357 T CA 0.444 62.555 62.100 0.018 0.000 0.917 357 T CB 0.003 68.881 68.868 0.017 0.000 2.051 357 T HN 0.457 nan 8.240 nan 0.000 0.350 358 S N 1.657 117.381 115.700 0.040 0.000 2.565 358 S HA 0.411 4.881 4.470 0.000 0.000 0.290 358 S C 0.451 175.101 174.600 0.083 0.000 1.150 358 S CA -0.483 57.754 58.200 0.062 0.000 1.058 358 S CB 1.518 64.762 63.200 0.074 0.000 1.032 358 S HN 0.599 nan 8.310 nan 0.000 0.510 359 D N 0.355 120.810 120.400 0.092 0.000 2.263 359 D HA -0.124 4.516 4.640 0.000 0.000 0.208 359 D C 1.241 177.600 176.300 0.097 0.000 0.971 359 D CA 1.250 55.297 54.000 0.078 0.000 0.867 359 D CB -0.018 40.825 40.800 0.071 0.000 0.929 359 D HN 0.634 nan 8.370 nan 0.000 0.492 360 Y N 1.149 121.451 120.300 0.004 0.000 2.114 360 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 360 Y C 2.047 177.948 175.900 0.001 0.000 1.143 360 Y CA 1.803 59.906 58.100 0.005 0.000 1.135 360 Y CB -0.205 38.259 38.460 0.006 0.000 0.980 360 Y HN 0.004 nan 8.280 nan 0.000 0.499 361 D N -0.382 120.118 120.400 0.167 0.000 2.106 361 D HA -0.218 4.422 4.640 0.000 0.000 0.191 361 D C 2.245 178.556 176.300 0.018 0.000 0.997 361 D CA 1.625 55.672 54.000 0.078 0.000 0.834 361 D CB -0.323 40.513 40.800 0.061 0.000 0.956 361 D HN 0.368 nan 8.370 nan 0.000 0.448 362 R N 0.561 121.070 120.500 0.015 0.000 2.105 362 R HA -0.131 4.209 4.340 0.000 0.000 0.239 362 R C 2.180 178.462 176.300 -0.030 0.000 1.135 362 R CA 0.919 57.016 56.100 -0.005 0.000 0.967 362 R CB -0.022 30.279 30.300 0.002 0.000 0.861 362 R HN 0.242 nan 8.270 nan 0.000 0.442 363 E N 0.677 120.840 120.200 -0.062 0.000 2.047 363 E HA -0.142 4.208 4.350 0.000 0.000 0.191 363 E C 1.869 178.414 176.600 -0.092 0.000 0.987 363 E CA 0.989 57.330 56.400 -0.099 0.000 0.799 363 E CB -0.055 29.533 29.700 -0.188 0.000 0.752 363 E HN 0.181 nan 8.360 nan 0.000 0.449 364 K N 0.728 121.068 120.400 -0.100 0.000 2.097 364 K HA -0.029 4.291 4.320 0.000 0.000 0.206 364 K C 2.392 178.971 176.600 -0.034 0.000 1.049 364 K CA 0.557 56.805 56.287 -0.065 0.000 0.933 364 K CB -0.370 32.103 32.500 -0.045 0.000 0.717 364 K HN 0.183 nan 8.250 nan 0.000 0.442 365 L N 0.968 122.176 121.223 -0.026 0.000 2.156 365 L HA -0.135 4.205 4.340 0.000 0.000 0.208 365 L C 2.513 179.374 176.870 -0.016 0.000 1.095 365 L CA 0.832 55.662 54.840 -0.017 0.000 0.770 365 L CB -0.343 41.709 42.059 -0.011 0.000 0.914 365 L HN 0.115 nan 8.230 nan 0.000 0.439 366 Q N 0.282 120.070 119.800 -0.020 0.000 2.167 366 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 366 Q C 1.994 177.985 176.000 -0.014 0.000 0.970 366 Q CA 1.302 57.095 55.803 -0.017 0.000 0.855 366 Q CB -0.030 28.695 28.738 -0.022 0.000 0.911 366 Q HN 0.603 nan 8.270 nan 0.000 0.438 367 E N 0.018 120.208 120.200 -0.017 0.000 2.106 367 E HA -0.118 4.232 4.350 0.000 0.000 0.192 367 E C 2.092 178.693 176.600 0.002 0.000 0.984 367 E CA 0.480 56.876 56.400 -0.008 0.000 0.806 367 E CB 0.050 29.744 29.700 -0.010 0.000 0.750 367 E HN 0.261 nan 8.360 nan 0.000 0.458 368 R N 0.536 121.034 120.500 -0.003 0.000 2.066 368 R HA -0.098 4.242 4.340 0.000 0.000 0.232 368 R C 2.686 178.988 176.300 0.002 0.000 1.131 368 R CA 1.581 57.680 56.100 -0.001 0.000 0.955 368 R CB -0.614 29.680 30.300 -0.009 0.000 0.851 368 R HN 0.183 nan 8.270 nan 0.000 0.432 369 V N -1.304 118.610 119.914 -0.001 0.000 2.626 369 V HA -0.045 4.075 4.120 0.000 0.000 0.252 369 V C 2.307 178.404 176.094 0.005 0.000 1.067 369 V CA 1.653 63.953 62.300 0.001 0.000 1.081 369 V CB -0.891 30.931 31.823 -0.001 0.000 0.686 369 V HN 0.229 nan 8.190 nan 0.000 0.468 370 A N 0.465 123.288 122.820 0.005 0.000 1.969 370 A HA -0.102 4.218 4.320 0.000 0.000 0.218 370 A C 2.350 179.943 177.584 0.015 0.000 1.169 370 A CA 1.863 53.905 52.037 0.008 0.000 0.635 370 A CB -0.439 18.564 19.000 0.005 0.000 0.810 370 A HN 0.595 nan 8.150 nan 0.000 0.445 371 K N -1.022 119.390 120.400 0.020 0.000 2.062 371 K HA 0.062 4.382 4.320 0.000 0.000 0.205 371 K C 0.243 176.862 176.600 0.031 0.000 1.051 371 K CA 0.328 56.635 56.287 0.033 0.000 0.941 371 K CB -0.308 32.220 32.500 0.046 0.000 0.719 371 K HN 0.300 nan 8.250 nan 0.000 0.440 376 V N 0.081 120.003 119.914 0.013 0.000 2.628 376 V HA 0.768 4.888 4.120 0.000 0.000 0.306 376 V C 0.346 176.444 176.094 0.006 0.000 1.045 376 V CA -0.293 62.013 62.300 0.010 0.000 0.905 376 V CB 1.630 33.458 31.823 0.008 0.000 0.997 376 V HN 1.542 nan 8.190 nan 0.000 0.436 377 A N 3.980 126.803 122.820 0.005 0.000 2.322 377 A HA 0.704 5.024 4.320 0.000 0.000 0.327 377 A C -0.274 177.311 177.584 0.002 0.000 1.394 377 A CA -0.516 51.524 52.037 0.004 0.000 0.921 377 A CB 0.636 19.638 19.000 0.004 0.000 1.153 377 A HN 1.204 nan 8.150 nan 0.000 0.523 378 V N 1.390 121.305 119.914 0.001 0.000 2.546 378 V HA 0.601 4.721 4.120 0.000 0.000 0.284 378 V C -0.078 176.016 176.094 0.001 0.000 1.050 378 V CA -0.378 61.922 62.300 0.000 0.000 0.981 378 V CB 0.643 32.465 31.823 -0.001 0.000 0.990 378 V HN 0.571 nan 8.190 nan 0.000 0.474 379 I N 4.585 125.155 120.570 0.001 0.000 2.359 379 I HA 0.400 4.570 4.170 0.000 0.000 0.284 379 I C 0.158 176.275 176.117 0.000 0.000 1.018 379 I CA -0.456 60.845 61.300 0.001 0.000 1.173 379 I CB 1.198 39.199 38.000 0.003 0.000 1.326 379 I HN 0.665 nan 8.210 nan 0.000 0.462 380 K N 6.235 126.635 120.400 -0.001 0.000 2.285 380 K HA 0.328 4.648 4.320 0.000 0.000 0.286 380 K C -0.052 176.548 176.600 -0.001 0.000 1.072 380 K CA -0.511 55.775 56.287 -0.001 0.000 0.913 380 K CB 1.362 33.861 32.500 -0.002 0.000 1.067 380 K HN 0.491 nan 8.250 nan 0.000 0.479 381 V N 0.237 120.150 119.914 -0.001 0.000 3.185 381 V HA 0.241 4.361 4.120 0.000 0.000 0.305 381 V C 0.879 176.973 176.094 -0.001 0.000 1.090 381 V CA -0.791 61.509 62.300 -0.001 0.000 1.107 381 V CB 0.509 32.331 31.823 -0.001 0.000 1.061 381 V HN 0.813 nan 8.190 nan 0.000 0.480 382 G N 2.075 110.875 108.800 -0.001 0.000 2.369 382 G HA2 0.406 4.366 3.960 0.000 0.000 0.287 382 G HA3 0.406 4.366 3.960 0.000 0.000 0.287 382 G C 0.489 175.388 174.900 -0.002 0.000 1.009 382 G CA 0.096 45.195 45.100 -0.002 0.000 1.393 382 G HN 1.711 nan 8.290 nan 0.000 0.432 383 A N 2.858 125.677 122.820 -0.002 0.000 2.981 383 A HA 0.587 4.907 4.320 0.000 0.000 0.280 383 A C 1.044 178.627 177.584 -0.002 0.000 1.797 383 A CA 0.306 52.341 52.037 -0.002 0.000 1.456 383 A CB -0.303 18.695 19.000 -0.002 0.000 1.057 383 A HN 1.348 nan 8.150 nan 0.000 0.602 384 A N 2.444 125.262 122.820 -0.002 0.000 2.276 384 A HA 0.660 4.980 4.320 0.000 0.000 0.316 384 A C 1.305 178.887 177.584 -0.003 0.000 1.229 384 A CA 0.373 52.408 52.037 -0.002 0.000 0.851 384 A CB -0.087 18.912 19.000 -0.002 0.000 1.165 384 A HN 2.157 nan 8.150 nan 0.000 0.513 385 T N 0.403 114.955 114.554 -0.002 0.000 13.179 385 T HA -0.438 3.912 4.350 0.000 0.000 0.419 385 T C 0.856 175.554 174.700 -0.003 0.000 1.441 385 T CA 3.197 65.295 62.100 -0.003 0.000 2.363 385 T CB -1.290 67.576 68.868 -0.003 0.000 2.812 385 T HN 1.868 nan 8.240 nan 0.000 0.639 386 E N -1.199 118.999 120.200 -0.003 0.000 1.828 386 E HA 0.175 4.525 4.350 0.000 0.000 0.253 386 E C 1.528 178.126 176.600 -0.003 0.000 1.065 386 E CA 0.976 57.375 56.400 -0.003 0.000 1.718 386 E CB -0.654 29.044 29.700 -0.003 0.000 3.776 386 E HN 0.587 nan 8.360 nan 0.000 0.951 387 V N 2.247 122.159 119.914 -0.003 0.000 2.548 387 V HA -0.058 4.062 4.120 0.000 0.000 0.249 387 V C 1.940 178.032 176.094 -0.004 0.000 1.055 387 V CA 2.140 64.438 62.300 -0.004 0.000 1.065 387 V CB -0.475 31.346 31.823 -0.004 0.000 0.681 387 V HN 0.278 nan 8.190 nan 0.000 0.462 388 E N -0.177 120.021 120.200 -0.004 0.000 2.153 388 E HA -0.218 4.132 4.350 0.000 0.000 0.194 388 E C 2.168 178.766 176.600 -0.003 0.000 0.988 388 E CA 1.260 57.658 56.400 -0.003 0.000 0.811 388 E CB -0.195 29.503 29.700 -0.003 0.000 0.746 388 E HN 0.438 nan 8.360 nan 0.000 0.466 389 M N 0.939 120.537 119.600 -0.003 0.000 2.254 389 M HA -0.120 4.360 4.480 0.000 0.000 0.265 389 M C 1.501 177.799 176.300 -0.003 0.000 1.066 389 M CA 1.386 56.684 55.300 -0.003 0.000 1.123 389 M CB -0.031 32.567 32.600 -0.003 0.000 1.388 389 M HN -0.132 nan 8.290 nan 0.000 0.425 390 K N 0.404 120.802 120.400 -0.004 0.000 2.097 390 K HA -0.157 4.163 4.320 0.000 0.000 0.205 390 K C 1.858 178.455 176.600 -0.005 0.000 1.050 390 K CA 1.440 57.724 56.287 -0.005 0.000 0.938 390 K CB -0.519 31.978 32.500 -0.005 0.000 0.718 390 K HN 0.387 nan 8.250 nan 0.000 0.442 391 E N 1.765 121.962 120.200 -0.005 0.000 2.072 391 E HA -0.158 4.192 4.350 0.000 0.000 0.190 391 E C 1.924 178.521 176.600 -0.004 0.000 0.982 391 E CA 1.508 57.905 56.400 -0.005 0.000 0.803 391 E CB -0.071 29.627 29.700 -0.005 0.000 0.755 391 E HN 0.150 nan 8.360 nan 0.000 0.453 392 K N 0.776 121.174 120.400 -0.003 0.000 2.063 392 K HA -0.198 4.122 4.320 0.000 0.000 0.208 392 K C 2.202 178.802 176.600 -0.001 0.000 1.048 392 K CA 1.913 58.199 56.287 -0.002 0.000 0.928 392 K CB -0.208 32.291 32.500 -0.002 0.000 0.713 392 K HN 0.074 nan 8.250 nan 0.000 0.442 393 K N -0.403 119.995 120.400 -0.002 0.000 2.097 393 K HA -0.087 4.233 4.320 0.000 0.000 0.205 393 K C 1.899 178.497 176.600 -0.002 0.000 1.050 393 K CA 1.173 57.459 56.287 -0.002 0.000 0.938 393 K CB -0.185 32.313 32.500 -0.003 0.000 0.718 393 K HN 0.261 nan 8.250 nan 0.000 0.442 394 A N 1.143 123.960 122.820 -0.004 0.000 1.969 394 A HA -0.111 4.209 4.320 0.000 0.000 0.218 394 A C 2.070 179.652 177.584 -0.003 0.000 1.169 394 A CA 1.125 53.158 52.037 -0.006 0.000 0.635 394 A CB -0.336 18.660 19.000 -0.008 0.000 0.810 394 A HN 0.280 nan 8.150 nan 0.000 0.445 395 R N -0.735 119.764 120.500 -0.000 0.000 2.062 395 R HA -0.052 4.288 4.340 0.000 0.000 0.229 395 R C 2.065 178.370 176.300 0.009 0.000 1.128 395 R CA 1.486 57.588 56.100 0.003 0.000 0.960 395 R CB -0.406 29.895 30.300 0.002 0.000 0.855 395 R HN 0.377 nan 8.270 nan 0.000 0.432 396 V N 1.041 120.960 119.914 0.008 0.000 2.343 396 V HA -0.239 3.881 4.120 0.000 0.000 0.247 396 V C 2.227 178.332 176.094 0.018 0.000 1.051 396 V CA 1.900 64.207 62.300 0.011 0.000 1.036 396 V CB -0.514 31.313 31.823 0.007 0.000 0.654 396 V HN 0.411 nan 8.190 nan 0.000 0.451 397 E N 0.389 120.597 120.200 0.014 0.000 2.051 397 E HA -0.283 4.067 4.350 0.000 0.000 0.192 397 E C 1.830 178.451 176.600 0.035 0.000 0.991 397 E CA 1.965 58.375 56.400 0.017 0.000 0.799 397 E CB -0.071 29.629 29.700 0.000 0.000 0.748 397 E HN 0.680 nan 8.360 nan 0.000 0.449 398 D N -0.198 120.217 120.400 0.026 0.000 2.123 398 D HA -0.061 4.579 4.640 0.000 0.000 0.200 398 D C 1.760 178.113 176.300 0.088 0.000 0.976 398 D CA 1.320 55.347 54.000 0.046 0.000 0.831 398 D CB -0.137 40.674 40.800 0.018 0.000 0.974 398 D HN 0.283 nan 8.370 nan 0.000 0.469 399 A N 0.288 123.140 122.820 0.052 0.000 1.972 399 A HA -0.099 4.221 4.320 0.000 0.000 0.219 399 A C 2.001 179.610 177.584 0.042 0.000 1.169 399 A CA 0.857 52.919 52.037 0.042 0.000 0.635 399 A CB -0.568 18.446 19.000 0.023 0.000 0.810 399 A HN 0.254 nan 8.150 nan 0.000 0.446 400 L N -0.687 120.567 121.223 0.051 0.000 2.023 400 L HA -0.148 4.192 4.340 0.000 0.000 0.205 400 L C 2.436 179.339 176.870 0.055 0.000 1.073 400 L CA 2.668 57.534 54.840 0.043 0.000 0.745 400 L CB -0.862 41.222 42.059 0.042 0.000 0.900 400 L HN 0.641 nan 8.230 nan 0.000 0.435 401 H N -0.173 118.894 119.070 -0.005 0.000 2.353 401 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 401 H C 1.763 177.088 175.328 -0.004 0.000 1.103 401 H CA 1.813 57.857 56.048 -0.006 0.000 1.293 401 H CB 0.175 29.933 29.762 -0.006 0.000 1.372 401 H HN 0.487 nan 8.280 nan 0.000 0.501 402 A N 0.016 122.813 122.820 -0.040 0.000 1.968 402 A HA -0.079 4.241 4.320 0.000 0.000 0.217 402 A C 2.603 180.135 177.584 -0.087 0.000 1.169 402 A CA 1.568 53.553 52.037 -0.087 0.000 0.638 402 A CB -0.731 18.285 19.000 0.028 0.000 0.812 402 A HN 0.527 nan 8.150 nan 0.000 0.446 403 T N -0.442 114.083 114.554 -0.049 0.000 2.857 403 T HA -0.074 4.276 4.350 0.000 0.000 0.266 403 T C 2.044 176.712 174.700 -0.053 0.000 1.048 403 T CA 1.234 63.312 62.100 -0.038 0.000 1.139 403 T CB -0.183 68.676 68.868 -0.016 0.000 0.874 403 T HN 0.476 nan 8.240 nan 0.000 0.455 404 R N 0.988 121.445 120.500 -0.072 0.000 2.081 404 R HA 0.029 4.369 4.340 0.000 0.000 0.235 404 R C 2.764 179.013 176.300 -0.085 0.000 1.131 404 R CA 1.319 57.377 56.100 -0.070 0.000 0.960 404 R CB -0.398 29.859 30.300 -0.070 0.000 0.856 404 R HN 0.350 nan 8.270 nan 0.000 0.436 405 A N 0.967 123.704 122.820 -0.138 0.000 1.969 405 A HA -0.023 4.297 4.320 0.000 0.000 0.218 405 A C 2.285 179.830 177.584 -0.064 0.000 1.169 405 A CA 1.427 53.393 52.037 -0.117 0.000 0.635 405 A CB -0.401 18.491 19.000 -0.180 0.000 0.810 405 A HN 0.380 nan 8.150 nan 0.000 0.445 406 A N -0.675 122.109 122.820 -0.059 0.000 2.015 406 A HA 0.104 4.424 4.320 0.000 0.000 0.219 406 A C 2.103 179.673 177.584 -0.024 0.000 1.163 406 A CA 1.597 53.614 52.037 -0.033 0.000 0.646 406 A CB -0.517 18.466 19.000 -0.028 0.000 0.806 406 A HN 0.333 nan 8.150 nan 0.000 0.448 407 V N 0.943 120.841 119.914 -0.027 0.000 2.535 407 V HA -0.091 4.029 4.120 0.000 0.000 0.246 407 V C 1.454 177.539 176.094 -0.015 0.000 1.045 407 V CA 1.351 63.640 62.300 -0.019 0.000 1.058 407 V CB -0.697 31.114 31.823 -0.019 0.000 0.689 407 V HN 0.837 nan 8.190 nan 0.000 0.461 412 V N -0.556 119.362 119.914 0.006 0.000 3.141 412 V HA 1.067 5.187 4.120 0.000 0.000 0.312 412 V C 0.645 176.745 176.094 0.011 0.000 1.157 412 V CA -0.631 61.675 62.300 0.010 0.000 1.041 412 V CB 1.494 33.323 31.823 0.011 0.000 1.071 412 V HN 2.603 nan 8.190 nan 0.000 0.441 413 A N 1.070 123.899 122.820 0.015 0.000 2.524 413 A HA 0.631 4.951 4.320 0.000 0.000 0.250 413 A C 0.888 178.479 177.584 0.011 0.000 1.078 413 A CA 0.614 52.660 52.037 0.014 0.000 0.761 413 A CB -0.581 18.433 19.000 0.024 0.000 1.012 413 A HN 1.917 nan 8.150 nan 0.000 0.500 414 G N 0.823 109.625 108.800 0.003 0.000 2.516 414 G HA2 0.508 4.468 3.960 0.000 0.000 0.276 414 G HA3 0.508 4.468 3.960 0.000 0.000 0.276 414 G C 1.178 176.080 174.900 0.004 0.000 1.390 414 G CA -0.013 45.088 45.100 0.002 0.000 1.050 414 G HN 2.254 nan 8.290 nan 0.000 0.519 415 G N -2.298 106.504 108.800 0.003 0.000 2.168 415 G HA2 0.204 4.164 3.960 0.000 0.000 0.257 415 G HA3 0.204 4.164 3.960 0.000 0.000 0.257 415 G C 1.515 176.431 174.900 0.027 0.000 0.997 415 G CA 1.140 46.248 45.100 0.013 0.000 0.708 415 G HN 2.514 nan 8.290 nan 0.000 0.520 416 G N -2.246 106.567 108.800 0.022 0.000 2.155 416 G HA2 -0.101 3.859 3.960 0.000 0.000 0.257 416 G HA3 -0.101 3.859 3.960 0.000 0.000 0.257 416 G C 1.813 176.731 174.900 0.030 0.000 0.983 416 G CA 1.946 47.062 45.100 0.025 0.000 0.676 416 G HN 2.226 nan 8.290 nan 0.000 0.528 417 V N -2.595 117.339 119.914 0.033 0.000 2.719 417 V HA 0.435 4.555 4.120 0.000 0.000 0.252 417 V C 2.759 178.877 176.094 0.040 0.000 1.065 417 V CA 1.740 64.066 62.300 0.042 0.000 1.086 417 V CB -0.698 31.153 31.823 0.046 0.000 0.700 417 V HN 1.297 nan 8.190 nan 0.000 0.467 418 A N 1.190 124.028 122.820 0.031 0.000 1.858 418 A HA -0.068 4.252 4.320 0.000 0.000 0.216 418 A C 2.236 179.835 177.584 0.025 0.000 1.190 418 A CA 2.275 54.328 52.037 0.027 0.000 0.617 418 A CB -0.774 18.238 19.000 0.020 0.000 0.827 418 A HN 0.567 nan 8.150 nan 0.000 0.443 419 L N -0.594 120.642 121.223 0.023 0.000 2.083 419 L HA -0.165 4.175 4.340 0.000 0.000 0.209 419 L C 2.474 179.358 176.870 0.023 0.000 1.083 419 L CA 1.048 55.900 54.840 0.020 0.000 0.752 419 L CB -0.443 41.627 42.059 0.018 0.000 0.899 419 L HN 0.396 nan 8.230 nan 0.000 0.433 420 I N -0.543 120.044 120.570 0.029 0.000 2.252 420 I HA -0.281 3.889 4.170 0.000 0.000 0.245 420 I C 2.817 178.955 176.117 0.035 0.000 1.102 420 I CA 1.087 62.407 61.300 0.033 0.000 1.385 420 I CB -0.269 37.757 38.000 0.042 0.000 1.064 420 I HN 0.264 nan 8.210 nan 0.000 0.414 421 R N 0.638 121.162 120.500 0.039 0.000 2.115 421 R HA -0.115 4.225 4.340 0.000 0.000 0.230 421 R C 2.176 178.492 176.300 0.028 0.000 1.111 421 R CA 1.124 57.247 56.100 0.039 0.000 0.976 421 R CB 0.043 30.370 30.300 0.044 0.000 0.870 421 R HN 0.159 nan 8.270 nan 0.000 0.445 422 V N 0.764 120.691 119.914 0.023 0.000 2.453 422 V HA -0.128 3.993 4.120 0.000 0.000 0.247 422 V C 2.389 178.492 176.094 0.014 0.000 1.048 422 V CA 1.719 64.029 62.300 0.016 0.000 1.049 422 V CB -0.380 31.451 31.823 0.013 0.000 0.672 422 V HN 0.490 nan 8.190 nan 0.000 0.457 423 A N -0.355 122.475 122.820 0.016 0.000 1.969 423 A HA -0.164 4.156 4.320 0.000 0.000 0.218 423 A C 2.448 180.040 177.584 0.014 0.000 1.169 423 A CA 1.986 54.032 52.037 0.014 0.000 0.635 423 A CB -0.510 18.499 19.000 0.015 0.000 0.810 423 A HN 0.509 nan 8.150 nan 0.000 0.445 424 S N -0.008 115.702 115.700 0.017 0.000 2.383 424 S HA -0.097 4.373 4.470 0.000 0.000 0.227 424 S C 1.925 176.533 174.600 0.012 0.000 1.026 424 S CA 1.208 59.418 58.200 0.016 0.000 0.981 424 S CB -0.111 63.101 63.200 0.021 0.000 0.818 424 S HN 0.514 nan 8.310 nan 0.000 0.472 425 K N 1.564 121.972 120.400 0.012 0.000 2.097 425 K HA 0.106 4.426 4.320 0.000 0.000 0.205 425 K C 1.475 178.079 176.600 0.007 0.000 1.050 425 K CA 0.738 57.030 56.287 0.009 0.000 0.938 425 K CB -0.547 31.958 32.500 0.009 0.000 0.718 425 K HN 0.400 nan 8.250 nan 0.000 0.442 426 L N 1.001 122.228 121.223 0.007 0.000 2.660 426 L HA 0.148 4.488 4.340 0.000 0.000 0.238 426 L C 1.893 178.766 176.870 0.005 0.000 1.161 426 L CA -0.192 54.651 54.840 0.005 0.000 0.937 426 L CB -0.544 41.518 42.059 0.005 0.000 1.122 426 L HN -0.021 nan 8.230 nan 0.000 0.435 427 A N -0.081 122.743 122.820 0.006 0.000 2.070 427 A HA -0.154 4.166 4.320 0.000 0.000 0.220 427 A C 1.682 179.269 177.584 0.004 0.000 1.159 427 A CA 1.313 53.353 52.037 0.005 0.000 0.656 427 A CB -0.162 18.841 19.000 0.005 0.000 0.800 427 A HN 0.416 nan 8.150 nan 0.000 0.453 428 D N -0.982 119.420 120.400 0.003 0.000 2.349 428 D HA 0.120 4.760 4.640 0.000 0.000 0.214 428 D C 0.033 176.335 176.300 0.002 0.000 1.063 428 D CA -0.234 53.768 54.000 0.002 0.000 0.847 428 D CB 0.145 40.946 40.800 0.002 0.000 0.933 428 D HN 0.335 nan 8.370 nan 0.000 0.513 429 L N 2.267 123.491 121.223 0.003 0.000 2.462 429 L HA 0.063 4.403 4.340 0.000 0.000 0.272 429 L C 0.096 176.968 176.870 0.002 0.000 1.166 429 L CA 0.534 55.375 54.840 0.002 0.000 0.880 429 L CB 0.129 42.190 42.059 0.002 0.000 1.142 429 L HN -0.239 nan 8.230 nan 0.000 0.473 430 R N 3.171 123.672 120.500 0.002 0.000 2.912 430 R HA 0.803 5.143 4.340 0.000 0.000 0.262 430 R C -0.146 176.155 176.300 0.002 0.000 1.057 430 R CA -0.400 55.701 56.100 0.002 0.000 0.981 430 R CB 1.379 31.680 30.300 0.002 0.000 1.201 430 R HN 0.796 nan 8.270 nan 0.000 0.484 431 G N -0.624 108.177 108.800 0.002 0.000 3.251 431 G HA2 0.247 4.207 3.960 0.000 0.000 0.248 431 G HA3 0.247 4.207 3.960 0.000 0.000 0.248 431 G C -0.160 174.741 174.900 0.002 0.000 1.320 431 G CA -0.340 44.761 45.100 0.002 0.000 0.982 431 G HN 0.379 nan 8.290 nan 0.000 0.575 432 Q N -0.579 119.222 119.800 0.002 0.000 2.435 432 Q HA 0.104 4.444 4.340 0.000 0.000 0.207 432 Q C 0.164 176.165 176.000 0.002 0.000 0.956 432 Q CA 0.995 56.799 55.803 0.002 0.000 0.917 432 Q CB -0.016 28.724 28.738 0.002 0.000 0.997 432 Q HN 0.607 nan 8.270 nan 0.000 0.497 433 N N -2.687 116.015 118.700 0.002 0.000 3.179 433 N HA 0.068 4.808 4.740 0.000 0.000 0.250 433 N C -0.534 174.978 175.510 0.003 0.000 1.507 433 N CA -0.611 52.440 53.050 0.002 0.000 0.883 433 N CB 0.466 38.955 38.487 0.003 0.000 1.435 433 N HN -0.331 nan 8.380 nan 0.000 0.532 434 E N -0.290 119.912 120.200 0.003 0.000 2.051 434 E HA -0.126 4.224 4.350 0.000 0.000 0.192 434 E C 0.454 177.056 176.600 0.003 0.000 0.991 434 E CA 1.690 58.092 56.400 0.003 0.000 0.799 434 E CB -0.236 29.465 29.700 0.002 0.000 0.748 434 E HN 0.543 nan 8.360 nan 0.000 0.449 435 D N 0.400 120.802 120.400 0.004 0.000 2.144 435 D HA -0.153 4.487 4.640 0.000 0.000 0.199 435 D C 1.803 178.106 176.300 0.004 0.000 0.984 435 D CA 0.950 54.953 54.000 0.004 0.000 0.834 435 D CB -0.193 40.610 40.800 0.005 0.000 0.955 435 D HN 0.301 nan 8.370 nan 0.000 0.465 436 Q N -0.006 119.797 119.800 0.004 0.000 2.230 436 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 436 Q C 1.627 177.629 176.000 0.004 0.000 0.963 436 Q CA 0.606 56.411 55.803 0.004 0.000 0.866 436 Q CB -0.141 28.599 28.738 0.003 0.000 0.931 436 Q HN 0.425 nan 8.270 nan 0.000 0.452 437 N N -0.397 118.305 118.700 0.003 0.000 2.216 437 N HA -0.099 4.641 4.740 0.000 0.000 0.183 437 N C 1.745 177.258 175.510 0.004 0.000 1.017 437 N CA 0.678 53.730 53.050 0.003 0.000 0.861 437 N CB 0.258 38.747 38.487 0.003 0.000 0.986 437 N HN -0.042 nan 8.380 nan 0.000 0.428 438 V N 0.660 120.576 119.914 0.004 0.000 2.358 438 V HA -0.129 3.991 4.120 0.000 0.000 0.246 438 V C 2.422 178.519 176.094 0.005 0.000 1.047 438 V CA 2.027 64.330 62.300 0.004 0.000 1.035 438 V CB -1.125 30.701 31.823 0.005 0.000 0.658 438 V HN 0.403 nan 8.190 nan 0.000 0.452 439 G N -0.100 108.703 108.800 0.005 0.000 2.442 439 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 439 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 439 G C 1.589 176.492 174.900 0.005 0.000 1.141 439 G CA 1.017 46.120 45.100 0.006 0.000 0.763 439 G HN 0.479 nan 8.290 nan 0.000 0.554 440 I N 0.345 120.917 120.570 0.004 0.000 2.179 440 I HA -0.150 4.020 4.170 0.000 0.000 0.242 440 I C 2.627 178.747 176.117 0.005 0.000 1.088 440 I CA 1.072 62.374 61.300 0.004 0.000 1.357 440 I CB -0.078 37.924 38.000 0.003 0.000 1.051 440 I HN 0.015 nan 8.210 nan 0.000 0.409 441 K N 0.446 120.849 120.400 0.005 0.000 2.211 441 K HA -0.051 4.269 4.320 0.000 0.000 0.203 441 K C 2.075 178.679 176.600 0.006 0.000 1.050 441 K CA 0.911 57.201 56.287 0.005 0.000 0.945 441 K CB -0.563 31.940 32.500 0.005 0.000 0.732 441 K HN 0.235 nan 8.250 nan 0.000 0.451 442 V N 1.532 121.450 119.914 0.006 0.000 2.343 442 V HA -0.218 3.902 4.120 0.000 0.000 0.247 442 V C 2.440 178.539 176.094 0.008 0.000 1.051 442 V CA 1.937 64.242 62.300 0.007 0.000 1.036 442 V CB -0.709 31.119 31.823 0.008 0.000 0.654 442 V HN 0.272 nan 8.190 nan 0.000 0.451 443 A N -0.236 122.589 122.820 0.008 0.000 1.898 443 A HA -0.077 4.243 4.320 0.000 0.000 0.216 443 A C 2.166 179.755 177.584 0.008 0.000 1.181 443 A CA 1.441 53.483 52.037 0.008 0.000 0.620 443 A CB -0.447 18.556 19.000 0.006 0.000 0.819 443 A HN 0.500 nan 8.150 nan 0.000 0.442 444 L N -1.293 119.934 121.223 0.008 0.000 2.141 444 L HA -0.121 4.219 4.340 0.000 0.000 0.209 444 L C 2.753 179.629 176.870 0.010 0.000 1.094 444 L CA 1.161 56.006 54.840 0.009 0.000 0.763 444 L CB -0.468 41.596 42.059 0.008 0.000 0.908 444 L HN 0.342 nan 8.230 nan 0.000 0.437 445 R N 0.000 120.506 120.500 0.009 0.000 2.153 445 R HA -0.005 4.335 4.340 0.000 0.000 0.218 445 R C 2.371 178.677 176.300 0.010 0.000 1.072 445 R CA 1.003 57.109 56.100 0.009 0.000 0.990 445 R CB -0.233 30.072 30.300 0.008 0.000 0.889 445 R HN 0.296 nan 8.270 nan 0.000 0.452 446 A N 0.560 123.386 122.820 0.011 0.000 2.066 446 A HA -0.060 4.260 4.320 0.000 0.000 0.218 446 A C 1.886 179.478 177.584 0.013 0.000 1.157 446 A CA 0.823 52.867 52.037 0.012 0.000 0.670 446 A CB -0.246 18.761 19.000 0.013 0.000 0.804 446 A HN 0.180 nan 8.150 nan 0.000 0.453 447 M N -0.563 119.045 119.600 0.013 0.000 2.630 447 M HA -0.041 4.439 4.480 0.000 0.000 0.254 447 M C 1.228 177.538 176.300 0.017 0.000 1.092 447 M CA 0.856 56.165 55.300 0.015 0.000 1.087 447 M CB -0.082 32.527 32.600 0.014 0.000 1.453 447 M HN 0.442 nan 8.290 nan 0.000 0.509 448 E N 0.099 120.308 120.200 0.015 0.000 2.415 448 E HA 0.106 4.456 4.350 0.000 0.000 0.197 448 E C 2.095 178.703 176.600 0.013 0.000 1.007 448 E CA 0.348 56.757 56.400 0.016 0.000 0.890 448 E CB 0.154 29.862 29.700 0.014 0.000 0.891 448 E HN 0.459 nan 8.360 nan 0.000 0.496 449 A N 2.576 125.404 122.820 0.012 0.000 1.903 449 A HA -0.167 4.153 4.320 0.000 0.000 0.219 449 A C -0.322 177.269 177.584 0.011 0.000 1.191 449 A CA 1.534 53.577 52.037 0.011 0.000 0.638 449 A CB -1.511 17.496 19.000 0.012 0.000 0.823 449 A HN 0.122 nan 8.150 nan 0.000 0.451 450 P HA -0.168 nan 4.420 nan 0.000 0.214 450 P C 1.837 179.147 177.300 0.017 0.000 1.163 450 P CA 1.167 64.277 63.100 0.016 0.000 0.889 450 P CB -0.122 31.589 31.700 0.018 0.000 0.790 451 L N -0.760 120.474 121.223 0.018 0.000 2.046 451 L HA -0.154 4.186 4.340 0.000 0.000 0.208 451 L C 2.414 179.287 176.870 0.006 0.000 1.077 451 L CA 1.698 56.551 54.840 0.020 0.000 0.747 451 L CB -0.317 41.757 42.059 0.025 0.000 0.896 451 L HN -0.200 nan 8.230 nan 0.000 0.432 452 R N -0.809 119.690 120.500 -0.001 0.000 2.120 452 R HA -0.210 4.130 4.340 0.000 0.000 0.234 452 R C 2.280 178.575 176.300 -0.008 0.000 1.123 452 R CA 1.524 57.617 56.100 -0.012 0.000 0.975 452 R CB -0.255 30.041 30.300 -0.007 0.000 0.866 452 R HN 0.397 nan 8.270 nan 0.000 0.446 453 Q N 0.891 120.692 119.800 0.002 0.000 2.137 453 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 453 Q C 1.789 177.794 176.000 0.009 0.000 0.960 453 Q CA 1.249 57.055 55.803 0.004 0.000 0.847 453 Q CB 0.040 28.782 28.738 0.007 0.000 0.915 453 Q HN 0.314 nan 8.270 nan 0.000 0.448 454 I N -0.698 119.881 120.570 0.015 0.000 2.226 454 I HA -0.238 3.932 4.170 0.000 0.000 0.245 454 I C 1.895 178.035 176.117 0.038 0.000 1.100 454 I CA 0.825 62.142 61.300 0.028 0.000 1.374 454 I CB -0.176 37.848 38.000 0.040 0.000 1.057 454 I HN 0.040 nan 8.210 nan 0.000 0.413 455 V N 0.547 120.473 119.914 0.020 0.000 2.427 455 V HA -0.247 3.873 4.120 0.000 0.000 0.248 455 V C 2.354 178.441 176.094 -0.011 0.000 1.051 455 V CA 1.341 63.635 62.300 -0.011 0.000 1.048 455 V CB -0.485 31.264 31.823 -0.123 0.000 0.666 455 V HN 0.345 nan 8.190 nan 0.000 0.456 456 L N 0.904 122.120 121.223 -0.011 0.000 2.083 456 L HA -0.127 4.213 4.340 0.000 0.000 0.209 456 L C 2.108 178.979 176.870 0.002 0.000 1.083 456 L CA 1.899 56.735 54.840 -0.008 0.000 0.752 456 L CB -0.890 41.166 42.059 -0.006 0.000 0.899 456 L HN 0.314 nan 8.230 nan 0.000 0.433 457 N N -1.359 117.346 118.700 0.008 0.000 2.331 457 N HA -0.120 4.620 4.740 0.000 0.000 0.180 457 N C 1.823 177.341 175.510 0.015 0.000 1.019 457 N CA 1.429 54.485 53.050 0.010 0.000 0.881 457 N CB -0.605 37.888 38.487 0.010 0.000 0.972 457 N HN 0.414 nan 8.380 nan 0.000 0.435 458 C N -0.610 118.706 119.300 0.026 0.000 2.432 458 C HA 0.139 4.599 4.460 0.000 0.000 0.280 458 C C 1.851 176.857 174.990 0.027 0.000 1.353 458 C CA 0.886 59.926 59.018 0.038 0.000 1.766 458 C CB -1.024 26.768 27.740 0.087 0.000 1.924 458 C HN 0.657 nan 8.230 nan 0.000 0.509 459 G N -0.169 108.641 108.800 0.016 0.000 2.184 459 G HA2 -0.132 3.828 3.960 0.000 0.000 0.206 459 G HA3 -0.132 3.828 3.960 0.000 0.000 0.206 459 G C -0.245 174.658 174.900 0.006 0.000 0.995 459 G CA -0.073 45.033 45.100 0.010 0.000 0.651 459 G HN 0.457 nan 8.290 nan 0.000 0.511 460 E N 0.757 120.957 120.200 -0.000 0.000 2.250 460 E HA 0.424 4.774 4.350 0.000 0.000 0.265 460 E C 0.165 176.739 176.600 -0.044 0.000 1.033 460 E CA -0.596 55.790 56.400 -0.024 0.000 0.888 460 E CB 0.694 30.363 29.700 -0.052 0.000 1.151 460 E HN 0.523 nan 8.360 nan 0.000 0.412 461 E N 2.883 123.054 120.200 -0.047 0.000 2.166 461 E HA 0.048 4.398 4.350 0.000 0.000 0.279 461 E C -1.458 175.101 176.600 -0.067 0.000 1.095 461 E CA -1.479 54.895 56.400 -0.042 0.000 0.888 461 E CB 0.740 30.425 29.700 -0.025 0.000 1.041 461 E HN 0.210 nan 8.360 nan 0.000 0.414 462 P HA -0.236 nan 4.420 nan 0.000 0.216 462 P C 1.328 178.600 177.300 -0.046 0.000 1.150 462 P CA 1.313 64.375 63.100 -0.063 0.000 0.837 462 P CB 0.234 31.912 31.700 -0.037 0.000 0.786 463 S N -0.381 115.302 115.700 -0.029 0.000 2.382 463 S HA -0.098 4.372 4.470 0.000 0.000 0.228 463 S C 2.132 176.724 174.600 -0.013 0.000 1.027 463 S CA 1.416 59.607 58.200 -0.016 0.000 0.991 463 S CB -1.769 61.425 63.200 -0.010 0.000 0.823 463 S HN -0.002 nan 8.310 nan 0.000 0.469 464 V N 1.626 121.529 119.914 -0.018 0.000 2.283 464 V HA -0.085 4.035 4.120 0.000 0.000 0.243 464 V C 2.669 178.768 176.094 0.008 0.000 1.039 464 V CA 1.469 63.766 62.300 -0.005 0.000 1.016 464 V CB -0.837 30.985 31.823 -0.002 0.000 0.650 464 V HN 0.435 nan 8.190 nan 0.000 0.449 465 V N 0.502 120.394 119.914 -0.036 0.000 2.343 465 V HA -0.258 3.862 4.120 0.000 0.000 0.247 465 V C 2.733 178.845 176.094 0.031 0.000 1.051 465 V CA 2.029 64.307 62.300 -0.036 0.000 1.036 465 V CB -1.158 30.426 31.823 -0.399 0.000 0.654 465 V HN 0.549 nan 8.190 nan 0.000 0.451 466 A N 0.533 123.349 122.820 -0.006 0.000 1.877 466 A HA -0.302 4.018 4.320 0.000 0.000 0.216 466 A C 2.080 179.689 177.584 0.042 0.000 1.186 466 A CA 2.366 54.415 52.037 0.021 0.000 0.620 466 A CB -0.898 18.105 19.000 0.004 0.000 0.822 466 A HN 0.619 nan 8.150 nan 0.000 0.443 467 N N -0.568 118.149 118.700 0.027 0.000 2.104 467 N HA -0.136 4.604 4.740 0.000 0.000 0.190 467 N C 1.645 177.174 175.510 0.032 0.000 1.024 467 N CA 2.432 55.495 53.050 0.023 0.000 0.853 467 N CB -0.430 38.062 38.487 0.009 0.000 1.008 467 N HN 0.397 nan 8.380 nan 0.000 0.424 468 T N -0.643 113.934 114.554 0.038 0.000 2.777 468 T HA -0.048 4.302 4.350 0.000 0.000 0.266 468 T C 1.907 176.692 174.700 0.141 0.000 1.040 468 T CA 1.214 63.322 62.100 0.014 0.000 1.141 468 T CB -0.314 68.470 68.868 -0.141 0.000 0.868 468 T HN 0.040 nan 8.240 nan 0.000 0.444 469 V N 1.395 121.430 119.914 0.202 0.000 2.427 469 V HA -0.102 4.018 4.120 0.000 0.000 0.248 469 V C 2.295 178.513 176.094 0.207 0.000 1.051 469 V CA 1.426 63.888 62.300 0.270 0.000 1.048 469 V CB -0.463 31.473 31.823 0.189 0.000 0.666 469 V HN 0.457 nan 8.190 nan 0.000 0.456 470 K N 0.439 120.910 120.400 0.118 0.000 2.283 470 K HA -0.024 4.296 4.320 0.000 0.000 0.202 470 K C 2.086 178.718 176.600 0.054 0.000 1.048 470 K CA 1.097 57.430 56.287 0.075 0.000 0.948 470 K CB -0.347 32.181 32.500 0.047 0.000 0.742 470 K HN 0.552 nan 8.250 nan 0.000 0.458 471 G N 0.948 109.778 108.800 0.049 0.000 2.494 471 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 471 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 471 G C 0.796 175.667 174.900 -0.049 0.000 1.140 471 G CA 0.341 45.437 45.100 -0.007 0.000 0.801 471 G HN 0.340 nan 8.290 nan 0.000 0.536 472 G N -0.578 108.221 108.800 -0.001 0.000 2.516 472 G HA2 0.460 4.420 3.960 0.000 0.000 0.276 472 G HA3 0.460 4.420 3.960 0.000 0.000 0.276 472 G C -0.872 174.019 174.900 -0.015 0.000 1.390 472 G CA -0.363 44.650 45.100 -0.145 0.000 1.050 472 G HN 0.169 nan 8.290 nan 0.000 0.519 473 D N -1.716 118.686 120.400 0.003 0.000 2.581 473 D HA 0.474 5.114 4.640 0.000 0.000 0.232 473 D C 0.892 177.251 176.300 0.098 0.000 1.143 473 D CA 0.491 54.514 54.000 0.038 0.000 0.881 473 D CB 1.916 42.710 40.800 -0.010 0.000 1.500 473 D HN 0.779 nan 8.370 nan 0.000 0.458 474 G N 2.028 110.873 108.800 0.074 0.000 2.685 474 G HA2 -0.383 3.577 3.960 0.000 0.000 0.329 474 G HA3 -0.383 3.577 3.960 0.000 0.000 0.329 474 G C 0.721 175.683 174.900 0.102 0.000 1.271 474 G CA 0.489 45.635 45.100 0.076 0.000 1.003 474 G HN 0.562 nan 8.290 nan 0.000 0.549 475 N N 0.421 119.181 118.700 0.100 0.000 2.501 475 N HA 0.078 4.818 4.740 0.000 0.000 0.195 475 N C 0.408 175.998 175.510 0.134 0.000 1.213 475 N CA 0.428 53.534 53.050 0.094 0.000 0.864 475 N CB -0.224 38.302 38.487 0.066 0.000 0.999 475 N HN 0.495 nan 8.380 nan 0.000 0.454 476 Y N 1.131 121.462 120.300 0.051 0.000 2.496 476 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 476 Y C 0.921 176.887 175.900 0.111 0.000 1.080 476 Y CA -0.104 58.041 58.100 0.076 0.000 1.355 476 Y CB 0.011 38.507 38.460 0.059 0.000 1.193 476 Y HN 0.048 nan 8.280 nan 0.000 0.523 477 G N 4.236 112.852 108.800 -0.307 0.000 2.870 477 G HA2 0.298 4.258 3.960 0.000 0.000 0.299 477 G HA3 0.298 4.258 3.960 0.000 0.000 0.299 477 G C -2.420 172.390 174.900 -0.151 0.000 1.324 477 G CA -0.884 44.118 45.100 -0.163 0.000 0.808 477 G HN 0.507 nan 8.290 nan 0.000 0.535 478 Y N 1.341 121.517 120.300 -0.207 0.000 2.328 478 Y HA 0.539 5.089 4.550 -0.000 0.000 0.333 478 Y C -0.220 175.527 175.900 -0.256 0.000 0.958 478 Y CA -1.292 56.594 58.100 -0.357 0.000 1.167 478 Y CB 1.542 39.746 38.460 -0.427 0.000 1.151 478 Y HN 0.422 nan 8.280 nan 0.000 0.470 479 N N 4.764 123.036 118.700 -0.713 0.000 2.402 479 N HA 0.148 4.888 4.740 0.000 0.000 0.252 479 N C 0.496 175.510 175.510 -0.826 0.000 1.118 479 N CA 0.668 53.384 53.050 -0.556 0.000 0.945 479 N CB 1.503 39.763 38.487 -0.378 0.000 1.147 479 N HN 0.933 nan 8.380 nan 0.000 0.495 480 A N 3.707 126.233 122.820 -0.491 0.000 2.066 480 A HA 0.015 4.335 4.320 0.000 0.000 0.218 480 A C 1.983 179.439 177.584 -0.213 0.000 1.157 480 A CA 1.433 53.290 52.037 -0.299 0.000 0.670 480 A CB -0.271 18.706 19.000 -0.038 0.000 0.804 480 A HN 0.711 nan 8.150 nan 0.000 0.453 481 A N -0.230 122.470 122.820 -0.201 0.000 1.872 481 A HA -0.030 4.290 4.320 0.000 0.000 0.214 481 A C 2.306 179.805 177.584 -0.143 0.000 1.187 481 A CA 2.160 54.116 52.037 -0.134 0.000 0.614 481 A CB -1.000 17.936 19.000 -0.107 0.000 0.826 481 A HN 0.723 nan 8.150 nan 0.000 0.442 482 T N -4.450 109.988 114.554 -0.193 0.000 3.086 482 T HA 0.283 4.633 4.350 0.000 0.000 0.250 482 T C 0.395 174.978 174.700 -0.195 0.000 1.074 482 T CA 0.842 62.846 62.100 -0.161 0.000 0.988 482 T CB 0.102 68.888 68.868 -0.138 0.000 0.988 482 T HN 0.388 nan 8.240 nan 0.000 0.530 483 E N 0.719 120.723 120.200 -0.325 0.000 2.513 483 E HA -0.132 4.218 4.350 0.000 0.000 0.257 483 E C -0.742 175.669 176.600 -0.315 0.000 1.098 483 E CA 0.590 56.798 56.400 -0.320 0.000 0.752 483 E CB -1.186 28.474 29.700 -0.065 0.000 1.324 483 E HN 0.680 nan 8.360 nan 0.000 0.403 484 E N -0.520 119.396 120.200 -0.473 0.000 2.317 484 E HA 0.334 4.684 4.350 0.000 0.000 0.270 484 E C -0.490 175.903 176.600 -0.345 0.000 0.885 484 E CA -0.767 55.479 56.400 -0.257 0.000 0.760 484 E CB 0.943 30.573 29.700 -0.117 0.000 1.227 484 E HN 0.076 nan 8.360 nan 0.000 0.434 485 Y N 0.060 120.331 120.300 -0.049 0.000 2.316 485 Y HA 0.615 5.165 4.550 0.000 0.000 0.324 485 Y C 1.209 177.043 175.900 -0.110 0.000 1.267 485 Y CA 0.519 58.551 58.100 -0.113 0.000 1.311 485 Y CB 1.723 40.155 38.460 -0.046 0.000 1.267 485 Y HN 0.676 nan 8.280 nan 0.000 0.516 486 G N 0.752 109.524 108.800 -0.046 0.000 2.327 486 G HA2 -0.032 3.928 3.960 0.000 0.000 0.291 486 G HA3 -0.032 3.928 3.960 0.000 0.000 0.291 486 G C -1.844 173.072 174.900 0.026 0.000 1.290 486 G CA -1.216 43.918 45.100 0.057 0.000 0.857 486 G HN 0.508 nan 8.290 nan 0.000 0.520 487 N N 1.257 120.005 118.700 0.080 0.000 2.399 487 N HA 0.092 4.832 4.740 0.000 0.000 0.259 487 N C 1.869 177.390 175.510 0.018 0.000 1.160 487 N CA -0.474 52.619 53.050 0.071 0.000 0.946 487 N CB 0.655 39.189 38.487 0.077 0.000 1.156 487 N HN 0.384 nan 8.380 nan 0.000 0.489 488 M N 3.748 123.350 119.600 0.003 0.000 2.089 488 M HA -0.227 4.253 4.480 0.000 0.000 0.257 488 M C 1.792 178.088 176.300 -0.007 0.000 1.071 488 M CA 1.515 56.806 55.300 -0.016 0.000 1.096 488 M CB -0.726 31.868 32.600 -0.011 0.000 1.330 488 M HN 0.589 nan 8.290 nan 0.000 0.403 489 I N -0.101 120.474 120.570 0.008 0.000 2.315 489 I HA -0.269 3.901 4.170 0.000 0.000 0.248 489 I C 1.716 177.836 176.117 0.004 0.000 1.117 489 I CA 1.048 62.352 61.300 0.007 0.000 1.404 489 I CB -0.631 37.377 38.000 0.013 0.000 1.071 489 I HN 0.238 nan 8.210 nan 0.000 0.419 490 D N 0.705 121.110 120.400 0.009 0.000 2.219 490 D HA -0.102 4.538 4.640 0.000 0.000 0.205 490 D C 2.133 178.431 176.300 -0.003 0.000 0.970 490 D CA 1.201 55.206 54.000 0.008 0.000 0.851 490 D CB -0.060 40.751 40.800 0.017 0.000 0.943 490 D HN 0.345 nan 8.370 nan 0.000 0.488 491 M N -0.853 118.740 119.600 -0.011 0.000 2.618 491 M HA 0.149 4.629 4.480 0.000 0.000 0.240 491 M C 1.060 177.343 176.300 -0.028 0.000 1.123 491 M CA 0.539 55.824 55.300 -0.026 0.000 1.060 491 M CB 0.558 33.130 32.600 -0.046 0.000 1.535 491 M HN 0.067 nan 8.290 nan 0.000 0.507 492 G N 2.041 110.830 108.800 -0.019 0.000 2.136 492 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 492 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 492 G C 0.023 174.910 174.900 -0.021 0.000 0.989 492 G CA -0.303 44.787 45.100 -0.018 0.000 0.682 492 G HN 0.511 nan 8.290 nan 0.000 0.522 493 I N 1.454 122.009 120.570 -0.025 0.000 2.276 493 I HA 0.431 4.601 4.170 0.000 0.000 0.290 493 I C 0.586 176.694 176.117 -0.015 0.000 1.109 493 I CA -0.388 60.896 61.300 -0.026 0.000 1.229 493 I CB 0.294 38.269 38.000 -0.041 0.000 1.452 493 I HN 0.005 nan 8.210 nan 0.000 0.497 494 L N 4.695 125.912 121.223 -0.010 0.000 2.319 494 L HA 0.670 5.010 4.340 0.000 0.000 0.267 494 L C -0.782 176.086 176.870 -0.003 0.000 1.011 494 L CA -0.871 53.967 54.840 -0.004 0.000 0.818 494 L CB 1.833 43.890 42.059 -0.003 0.000 1.316 494 L HN 0.314 nan 8.230 nan 0.000 0.432 495 D N 0.711 121.112 120.400 0.001 0.000 2.863 495 D HA 0.350 4.990 4.640 0.000 0.000 0.245 495 D C -2.637 173.664 176.300 0.002 0.000 1.211 495 D CA -1.295 52.706 54.000 0.002 0.000 0.888 495 D CB 2.700 43.503 40.800 0.005 0.000 1.483 495 D HN 0.087 nan 8.370 nan 0.000 0.533 496 P HA 0.090 nan 4.420 nan 0.000 0.267 496 P C 0.811 178.112 177.300 0.002 0.000 1.205 496 P CA -0.030 63.069 63.100 -0.001 0.000 0.765 496 P CB 0.700 32.398 31.700 -0.004 0.000 0.828 497 T N 2.196 116.750 114.554 0.001 0.000 2.849 497 T HA -0.198 4.152 4.350 0.000 0.000 0.270 497 T C 1.582 176.282 174.700 -0.000 0.000 1.066 497 T CA 1.188 63.288 62.100 0.001 0.000 1.130 497 T CB -0.220 68.647 68.868 -0.001 0.000 0.864 497 T HN 0.490 nan 8.240 nan 0.000 0.481 498 K N 1.157 121.556 120.400 -0.001 0.000 2.002 498 K HA -0.107 4.213 4.320 0.000 0.000 0.209 498 K C 2.476 179.082 176.600 0.010 0.000 1.048 498 K CA 1.668 57.955 56.287 0.001 0.000 0.930 498 K CB -0.346 32.153 32.500 -0.002 0.000 0.714 498 K HN 0.359 nan 8.250 nan 0.000 0.438 499 V N -0.893 119.028 119.914 0.011 0.000 2.490 499 V HA -0.164 3.956 4.120 0.000 0.000 0.250 499 V C 1.886 177.996 176.094 0.027 0.000 1.061 499 V CA 2.219 64.532 62.300 0.022 0.000 1.064 499 V CB -1.010 30.822 31.823 0.014 0.000 0.670 499 V HN 0.259 nan 8.190 nan 0.000 0.461 500 T N 1.968 116.531 114.554 0.016 0.000 2.737 500 T HA -0.128 4.222 4.350 0.000 0.000 0.265 500 T C 1.956 176.662 174.700 0.011 0.000 1.038 500 T CA 2.279 64.388 62.100 0.015 0.000 1.144 500 T CB -0.310 68.564 68.868 0.010 0.000 0.866 500 T HN 0.819 nan 8.240 nan 0.000 0.434 501 R N 1.290 121.790 120.500 -0.000 0.000 2.115 501 R HA 0.104 4.444 4.340 0.000 0.000 0.226 501 R C 2.381 178.660 176.300 -0.035 0.000 1.100 501 R CA 1.533 57.622 56.100 -0.019 0.000 0.980 501 R CB -0.573 29.710 30.300 -0.028 0.000 0.875 501 R HN 0.119 nan 8.270 nan 0.000 0.445 502 S N 1.166 116.861 115.700 -0.008 0.000 2.368 502 S HA -0.031 4.439 4.470 0.000 0.000 0.224 502 S C 2.192 176.856 174.600 0.106 0.000 1.029 502 S CA 1.039 59.247 58.200 0.014 0.000 0.988 502 S CB -0.226 63.044 63.200 0.116 0.000 0.838 502 S HN 0.573 nan 8.310 nan 0.000 0.462 503 A N 1.227 124.107 122.820 0.099 0.000 1.902 503 A HA -0.032 4.288 4.320 0.000 0.000 0.217 503 A C 2.128 179.760 177.584 0.079 0.000 1.181 503 A CA 1.296 53.398 52.037 0.107 0.000 0.623 503 A CB -0.628 18.411 19.000 0.065 0.000 0.818 503 A HN 0.414 nan 8.150 nan 0.000 0.443 504 L N -0.365 120.878 121.223 0.033 0.000 2.044 504 L HA -0.140 4.200 4.340 0.000 0.000 0.205 504 L C 2.514 179.380 176.870 -0.007 0.000 1.075 504 L CA 2.141 56.989 54.840 0.013 0.000 0.747 504 L CB -0.613 41.446 42.059 -0.001 0.000 0.903 504 L HN 0.484 nan 8.230 nan 0.000 0.435 505 Q N -1.695 118.066 119.800 -0.065 0.000 2.084 505 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 505 Q C 2.128 178.054 176.000 -0.125 0.000 0.978 505 Q CA 2.007 57.724 55.803 -0.144 0.000 0.844 505 Q CB -0.316 28.256 28.738 -0.277 0.000 0.898 505 Q HN 0.500 nan 8.270 nan 0.000 0.426 506 Y N 0.068 120.368 120.300 0.001 0.000 2.314 506 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 506 Y C 2.312 178.213 175.900 0.002 0.000 1.129 506 Y CA 0.814 58.915 58.100 0.001 0.000 1.201 506 Y CB -0.576 37.884 38.460 -0.000 0.000 0.999 506 Y HN 0.131 nan 8.280 nan 0.000 0.541 507 A N -0.131 122.780 122.820 0.151 0.000 1.898 507 A HA -0.075 4.245 4.320 0.000 0.000 0.216 507 A C 2.443 180.063 177.584 0.060 0.000 1.181 507 A CA 1.726 53.816 52.037 0.088 0.000 0.620 507 A CB -1.122 17.915 19.000 0.062 0.000 0.819 507 A HN 0.357 nan 8.150 nan 0.000 0.442 508 A N 0.234 123.079 122.820 0.042 0.000 1.969 508 A HA -0.026 4.294 4.320 0.000 0.000 0.218 508 A C 2.479 180.079 177.584 0.027 0.000 1.169 508 A CA 2.100 54.151 52.037 0.023 0.000 0.635 508 A CB -0.798 18.204 19.000 0.004 0.000 0.810 508 A HN 0.872 nan 8.150 nan 0.000 0.445 509 S N -0.365 115.359 115.700 0.040 0.000 2.357 509 S HA -0.102 4.368 4.470 0.000 0.000 0.221 509 S C 1.739 176.371 174.600 0.054 0.000 1.031 509 S CA 1.354 59.581 58.200 0.046 0.000 0.982 509 S CB -0.960 62.280 63.200 0.067 0.000 0.853 509 S HN 0.224 nan 8.310 nan 0.000 0.458 510 V N 2.687 122.643 119.914 0.071 0.000 2.427 510 V HA -0.060 4.060 4.120 0.000 0.000 0.248 510 V C 3.126 179.242 176.094 0.038 0.000 1.051 510 V CA 1.583 63.914 62.300 0.053 0.000 1.048 510 V CB -1.464 30.391 31.823 0.053 0.000 0.666 510 V HN 0.667 nan 8.190 nan 0.000 0.456 511 A N 0.545 123.387 122.820 0.037 0.000 1.930 511 A HA -0.049 4.271 4.320 0.000 0.000 0.217 511 A C 2.407 180.005 177.584 0.023 0.000 1.175 511 A CA 1.775 53.829 52.037 0.028 0.000 0.627 511 A CB -1.091 17.924 19.000 0.026 0.000 0.815 511 A HN 0.517 nan 8.150 nan 0.000 0.443 512 G N -0.122 108.693 108.800 0.024 0.000 2.422 512 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 512 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 512 G C 1.548 176.460 174.900 0.020 0.000 1.146 512 G CA 1.018 46.129 45.100 0.019 0.000 0.769 512 G HN 0.432 nan 8.290 nan 0.000 0.547 513 L N -0.220 121.017 121.223 0.023 0.000 2.027 513 L HA -0.040 4.300 4.340 0.000 0.000 0.206 513 L C 3.124 180.006 176.870 0.020 0.000 1.074 513 L CA 1.112 55.965 54.840 0.022 0.000 0.745 513 L CB -0.384 41.689 42.059 0.024 0.000 0.898 513 L HN 0.211 nan 8.230 nan 0.000 0.433 514 M N -0.512 119.100 119.600 0.021 0.000 2.159 514 M HA -0.219 4.261 4.480 0.000 0.000 0.263 514 M C 2.263 178.574 176.300 0.019 0.000 1.063 514 M CA 1.826 57.137 55.300 0.020 0.000 1.110 514 M CB -0.383 32.229 32.600 0.020 0.000 1.374 514 M HN 0.220 nan 8.290 nan 0.000 0.411 515 I N -0.486 120.095 120.570 0.018 0.000 2.493 515 I HA -0.183 3.987 4.170 0.000 0.000 0.254 515 I C 1.646 177.773 176.117 0.018 0.000 1.160 515 I CA 1.030 62.340 61.300 0.017 0.000 1.445 515 I CB -0.377 37.632 38.000 0.015 0.000 1.086 515 I HN 0.267 nan 8.210 nan 0.000 0.433 516 T N -0.431 114.134 114.554 0.019 0.000 3.129 516 T HA 0.036 4.386 4.350 0.000 0.000 0.251 516 T C 0.846 175.559 174.700 0.022 0.000 1.117 516 T CA 0.291 62.403 62.100 0.020 0.000 1.034 516 T CB -0.181 68.698 68.868 0.018 0.000 0.968 516 T HN 0.168 nan 8.240 nan 0.000 0.526 517 T N 2.782 117.349 114.554 0.021 0.000 2.834 517 T HA 0.127 4.477 4.350 0.000 0.000 0.298 517 T C 0.844 175.559 174.700 0.024 0.000 0.966 517 T CA -0.059 62.052 62.100 0.019 0.000 1.141 517 T CB 0.885 69.762 68.868 0.015 0.000 0.905 517 T HN 0.037 nan 8.240 nan 0.000 0.535 518 E N 0.590 120.809 120.200 0.031 0.000 2.539 518 E HA 0.195 4.545 4.350 0.000 0.000 0.215 518 E C -0.161 176.466 176.600 0.046 0.000 0.965 518 E CA 0.003 56.439 56.400 0.061 0.000 1.019 518 E CB 0.694 30.449 29.700 0.093 0.000 1.059 518 E HN 0.604 nan 8.360 nan 0.000 0.496 519 C N 0.440 119.713 119.300 -0.045 0.000 3.090 519 C HA 0.639 5.099 4.460 0.000 0.000 0.347 519 C C -1.528 173.367 174.990 -0.158 0.000 1.147 519 C CA -0.606 58.274 59.018 -0.231 0.000 1.305 519 C CB 0.440 27.997 27.740 -0.304 0.000 1.692 519 C HN 0.120 nan 8.230 nan 0.000 0.506 520 M N 5.150 124.649 119.600 -0.168 0.000 2.326 520 M HA 0.640 5.120 4.480 0.000 0.000 0.306 520 M C -1.059 175.301 176.300 0.101 0.000 1.054 520 M CA -0.571 54.750 55.300 0.035 0.000 0.922 520 M CB 2.140 34.877 32.600 0.228 0.000 1.632 520 M HN 0.417 nan 8.290 nan 0.000 0.436 521 V N 1.770 121.707 119.914 0.039 0.000 2.656 521 V HA 0.805 4.925 4.120 0.000 0.000 0.307 521 V C -0.400 175.631 176.094 -0.106 0.000 1.051 521 V CA -0.391 61.910 62.300 0.001 0.000 0.893 521 V CB 2.254 34.059 31.823 -0.031 0.000 0.999 521 V HN 0.959 nan 8.190 nan 0.000 0.426 522 T N 1.683 116.128 114.554 -0.181 0.000 2.853 522 T HA 0.295 4.645 4.350 0.000 0.000 0.311 522 T C -1.182 173.409 174.700 -0.182 0.000 1.307 522 T CA -0.766 61.163 62.100 -0.284 0.000 1.019 522 T CB 1.848 70.339 68.868 -0.628 0.000 1.264 522 T HN 0.646 nan 8.240 nan 0.000 0.497 523 D N 1.688 122.000 120.400 -0.146 0.000 2.458 523 D HA 0.100 4.740 4.640 0.000 0.000 0.243 523 D C -0.016 176.232 176.300 -0.088 0.000 1.146 523 D CA -0.158 53.789 54.000 -0.089 0.000 0.877 523 D CB 0.927 41.683 40.800 -0.072 0.000 1.176 523 D HN 0.218 nan 8.370 nan 0.000 0.461 524 L N 5.420 126.618 121.223 -0.041 0.000 2.453 524 L HA 0.107 4.447 4.340 0.000 0.000 0.272 524 L C -1.531 175.329 176.870 -0.017 0.000 1.182 524 L CA -0.614 54.218 54.840 -0.014 0.000 0.858 524 L CB 0.721 42.786 42.059 0.011 0.000 1.120 524 L HN 0.241 nan 8.230 nan 0.000 0.474 525 P HA -0.067 nan 4.420 nan 0.000 0.219 525 P C -0.234 177.067 177.300 0.002 0.000 1.150 525 P CA 1.164 64.261 63.100 -0.005 0.000 0.814 525 P CB 0.172 31.878 31.700 0.009 0.000 0.787 526 K N 0.000 120.406 120.400 0.010 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.293 56.287 0.010 0.000 0.838 526 K CB 0.000 32.510 32.500 0.017 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543