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_M 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 1.113 123.933 122.820 0.001 0.000 2.540 3 A HA 0.507 4.827 4.320 0.000 0.000 0.239 3 A C 0.288 177.875 177.584 0.005 0.000 1.061 3 A CA 0.443 52.484 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 1.280 121.687 120.400 0.013 0.000 2.211 4 K HA 0.493 4.813 4.320 0.000 0.000 0.237 4 K C -1.086 175.541 176.600 0.045 0.000 1.002 4 K CA -0.697 55.596 56.287 0.011 0.000 0.885 4 K CB 1.295 33.800 32.500 0.008 0.000 1.136 4 K HN 0.722 nan 8.250 nan 0.000 0.448 5 D N 0.726 121.166 120.400 0.068 0.000 2.502 5 D HA 0.386 5.026 4.640 0.000 0.000 0.249 5 D C -1.380 175.076 176.300 0.260 0.000 1.092 5 D CA -0.585 53.523 54.000 0.180 0.000 0.839 5 D CB 1.523 42.480 40.800 0.261 0.000 1.264 5 D HN 0.069 nan 8.370 nan 0.000 0.511 6 V N 3.794 123.816 119.914 0.180 0.000 2.540 6 V HA 0.515 4.635 4.120 0.000 0.000 0.302 6 V C -0.058 175.991 176.094 -0.076 0.000 1.035 6 V CA -0.781 61.544 62.300 0.042 0.000 0.873 6 V CB 1.997 33.806 31.823 -0.024 0.000 0.992 6 V HN 0.390 nan 8.190 nan 0.000 0.428 7 K N 3.463 123.693 120.400 -0.283 0.000 2.427 7 K HA 0.719 5.039 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 -0.442 55.653 56.287 -0.319 0.000 0.793 7 K CB 2.405 34.553 32.500 -0.587 0.000 1.211 7 K HN 0.458 nan 8.250 nan 0.000 0.426 8 F N 0.210 120.117 119.950 -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 0.125 58.102 58.000 -0.038 0.000 0.953 8 F CB 1.494 40.481 39.000 -0.023 0.000 1.227 8 F HN 0.813 nan 8.300 nan 0.000 0.478 9 G N 1.744 110.648 108.800 0.172 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 1.412 176.333 174.900 0.033 0.000 1.287 9 G CA 1.038 46.190 45.100 0.086 0.000 0.990 9 G HN 0.825 nan 8.290 nan 0.000 0.545 10 N N 1.049 119.763 118.700 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 2.408 55.460 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 1.443 55.395 54.000 -0.079 0.000 0.839 11 D CB -0.170 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 1.367 53.319 52.037 -0.141 0.000 0.656 12 A CB -0.819 18.115 19.000 -0.110 0.000 0.821 12 A HN 0.287 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 46.889 45.100 -0.011 0.000 0.777 13 G HN 0.870 nan 8.290 nan 0.000 0.539 14 V N -1.108 118.792 119.914 -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 1.935 64.225 62.300 -0.017 0.000 1.035 14 V CB -0.555 31.253 31.823 -0.024 0.000 0.658 14 V HN 0.048 nan 8.190 nan 0.000 0.452 15 K N 0.079 120.466 120.400 -0.022 0.000 2.097 15 K HA 0.026 4.346 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 1.958 58.254 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 0.966 56.289 55.300 0.040 0.000 1.131 16 M CB -0.285 32.335 32.600 0.032 0.000 1.368 16 M HN 0.000 nan 8.290 nan 0.000 0.416 17 L N 0.652 121.886 121.223 0.018 0.000 2.046 17 L HA -0.177 4.163 4.340 0.000 0.000 0.208 17 L C 2.390 179.269 176.870 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 41.551 42.059 0.010 0.000 0.896 17 L HN 0.162 nan 8.230 nan 0.000 0.432 18 R N -0.949 119.561 120.500 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 1.159 57.270 56.100 0.018 0.000 0.960 18 R CB -1.048 29.264 30.300 0.020 0.000 0.856 18 R HN 0.539 nan 8.270 nan 0.000 0.436 19 G N 1.026 109.842 108.800 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 1.167 46.282 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 1.033 119.740 118.700 0.012 0.000 2.188 21 N HA -0.058 4.682 4.740 0.000 0.000 0.184 21 N C 1.791 177.306 175.510 0.009 0.000 1.018 21 N CA 1.697 54.753 53.050 0.010 0.000 0.858 21 N CB -0.570 37.923 38.487 0.010 0.000 0.989 21 N HN 0.490 nan 8.380 nan 0.000 0.426 22 V N 1.421 121.341 119.914 0.010 0.000 2.343 22 V HA -0.159 3.961 4.120 0.000 0.000 0.247 22 V C 2.335 178.433 176.094 0.006 0.000 1.051 22 V CA 1.136 63.441 62.300 0.008 0.000 1.036 22 V CB -0.524 31.304 31.823 0.010 0.000 0.654 22 V HN 0.235 nan 8.190 nan 0.000 0.451 23 L N 0.295 121.521 121.223 0.006 0.000 2.023 23 L HA -0.031 4.309 4.340 0.000 0.000 0.205 23 L C 2.515 179.388 176.870 0.004 0.000 1.073 23 L CA 1.969 56.812 54.840 0.004 0.000 0.745 23 L CB -0.606 41.455 42.059 0.003 0.000 0.900 23 L HN 0.221 nan 8.230 nan 0.000 0.435 24 A N -0.292 122.532 122.820 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 2.091 54.132 52.037 0.007 0.000 0.624 24 A CB -0.927 18.078 19.000 0.009 0.000 0.822 24 A HN 0.560 nan 8.150 nan 0.000 0.444 25 D N -0.004 120.399 120.400 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 -0.432 40.371 40.800 0.005 0.000 0.961 25 D HN 0.430 nan 8.370 nan 0.000 0.460 26 A N 0.278 123.099 122.820 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 1.141 53.179 52.037 0.002 0.000 0.627 26 A CB -0.542 18.458 19.000 0.001 0.000 0.815 26 A HN 0.157 nan 8.150 nan 0.000 0.443 27 V N 1.195 121.110 119.914 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 -0.709 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 1.707 122.110 120.400 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 58.042 56.287 0.006 0.000 0.945 28 K CB -0.723 31.780 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 -0.101 4.019 4.120 0.000 0.000 0.265 29 V C 1.841 177.936 176.094 0.002 0.000 1.122 29 V CA 1.568 63.870 62.300 0.003 0.000 1.141 29 V CB -1.029 30.795 31.823 0.002 0.000 0.735 29 V HN 0.525 nan 8.190 nan 0.000 0.498 30 T N -1.989 112.566 114.554 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 -0.081 68.787 68.868 0.001 0.000 1.029 30 T HN 0.338 nan 8.240 nan 0.000 0.564 31 L N 2.378 123.604 121.223 0.005 0.000 2.305 31 L HA 0.671 5.011 4.340 0.000 0.000 0.281 31 L C 0.675 177.549 176.870 0.007 0.000 1.085 31 L CA 1.296 56.140 54.840 0.007 0.000 0.813 31 L CB -0.001 42.063 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 -1.961 172.937 174.900 -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 0.492 120.888 120.400 -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 0.258 32.760 32.500 0.004 0.000 0.896 34 K HN 0.042 nan 8.250 nan 0.000 0.470 35 G N 1.573 110.372 108.800 -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 1.511 122.011 120.500 -0.000 0.000 2.577 36 R HA 0.167 4.507 4.340 0.000 0.000 0.269 36 R C 0.109 176.408 176.300 -0.003 0.000 1.084 36 R CA -0.554 55.545 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 -0.904 117.794 118.700 -0.004 0.000 2.493 37 N HA 0.322 5.062 4.740 0.000 0.000 0.275 37 N C -0.988 174.519 175.510 -0.004 0.000 1.186 37 N CA -0.358 52.689 53.050 -0.005 0.000 0.978 37 N CB 1.162 39.645 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 -0.647 175.443 176.094 -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 33.686 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 2.385 39 V HA 0.417 4.537 4.120 0.000 0.000 0.269 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 0.906 39 V CB 1.207 33.025 31.823 -0.009 0.000 0.995 39 V HN 0.620 nan 8.190 nan 0.000 0.467 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 0.005 176.871 176.870 -0.006 0.000 1.028 40 L CA -0.621 54.215 54.840 -0.006 0.000 0.835 40 L CB 1.245 43.301 42.059 -0.006 0.000 1.215 40 L HN 0.538 nan 8.230 nan 0.000 0.425 41 D N 4.164 124.562 120.400 -0.003 0.000 2.451 41 D HA -0.016 4.624 4.640 0.000 0.000 0.254 41 D C 0.010 176.313 176.300 0.004 0.000 1.204 41 D CA 0.363 54.362 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 2.438 122.840 120.400 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 -0.196 56.101 56.287 0.015 0.000 0.955 42 K CB 1.268 33.768 32.500 0.000 0.000 0.975 42 K HN 0.394 nan 8.250 nan 0.000 0.471 43 S N 1.521 117.261 115.700 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 0.361 120.307 119.950 -0.006 0.000 2.573 44 F HA 0.578 5.105 4.527 0.000 0.000 0.316 44 F C 0.261 176.057 175.800 -0.006 0.000 1.148 44 F CA 0.273 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 2.809 111.255 108.800 -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 -1.031 173.736 174.900 -0.223 0.000 1.295 45 G CA -0.374 44.427 45.100 -0.498 0.000 0.934 45 G HN 1.525 nan 8.290 nan 0.000 0.554 46 A N 0.964 123.685 122.820 -0.166 0.000 2.388 46 A HA 0.727 5.047 4.320 0.000 0.000 0.257 46 A C -1.493 176.052 177.584 -0.066 0.000 1.095 46 A CA -0.241 51.737 52.037 -0.098 0.000 0.791 46 A CB -0.156 18.795 19.000 -0.082 0.000 1.029 46 A HN 0.653 nan 8.150 nan 0.000 0.489 47 P HA 0.189 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 63.231 63.100 -0.029 0.000 0.780 47 P CB 0.410 32.096 31.700 -0.023 0.000 0.898 48 T N 2.877 117.420 114.554 -0.018 0.000 2.869 48 T HA 0.338 4.688 4.350 0.000 0.000 0.295 48 T C 0.224 174.916 174.700 -0.015 0.000 0.987 48 T CA -0.030 62.060 62.100 -0.016 0.000 1.109 48 T CB 0.045 68.905 68.868 -0.012 0.000 0.932 48 T HN 0.132 nan 8.240 nan 0.000 0.518 49 I N 4.512 125.073 120.570 -0.015 0.000 2.362 49 I HA 0.404 4.574 4.170 0.000 0.000 0.289 49 I C 0.561 176.672 176.117 -0.011 0.000 0.994 49 I CA -0.638 60.655 61.300 -0.013 0.000 1.158 49 I CB 0.869 38.861 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 0.073 174.769 174.700 -0.006 0.000 1.158 50 T CA -0.838 61.257 62.100 -0.008 0.000 1.007 50 T CB 2.814 71.677 68.868 -0.008 0.000 1.186 50 T HN 0.548 nan 8.240 nan 0.000 0.499 51 K N -0.352 120.045 120.400 -0.005 0.000 2.483 51 K HA 0.229 4.549 4.320 0.000 0.000 0.206 51 K C -0.558 176.041 176.600 -0.002 0.000 1.086 51 K CA -0.365 55.919 56.287 -0.004 0.000 1.052 51 K CB 0.614 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 0.306 120.704 120.400 -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 53.852 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 2.575 111.376 108.800 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 1.545 176.444 174.900 -0.002 0.000 1.154 53 G CA 0.937 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 1.328 121.241 119.914 -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 -0.903 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 -0.024 115.671 115.700 -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 1.947 121.856 119.914 -0.008 0.000 2.323 56 V HA -0.133 3.987 4.120 0.000 0.000 0.244 56 V C 2.699 178.788 176.094 -0.007 0.000 1.041 56 V CA 1.562 63.858 62.300 -0.006 0.000 1.025 56 V CB -1.295 30.525 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 4.052 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 2.030 54.062 52.037 -0.009 0.000 0.627 57 A CB -0.566 18.428 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 -0.106 4.234 4.340 0.000 0.000 0.237 58 R C 1.502 177.793 176.300 -0.015 0.000 1.131 58 R CA 1.298 57.388 56.100 -0.017 0.000 0.982 58 R CB -0.175 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 0.392 176.987 176.600 -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 2.198 122.763 120.570 -0.008 0.000 2.505 60 I HA 0.107 4.277 4.170 0.000 0.000 0.287 60 I C 0.348 176.461 176.117 -0.008 0.000 1.104 60 I CA 0.354 61.650 61.300 -0.006 0.000 1.387 60 I CB -0.131 37.866 38.000 -0.005 0.000 1.404 60 I HN -0.028 nan 8.210 nan 0.000 0.528 61 E N 6.131 126.327 120.200 -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 55.746 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 3.098 124.319 121.223 -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 54.803 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 -0.014 120.188 120.200 0.004 0.000 2.046 63 E HA -0.142 4.208 4.350 0.000 0.000 0.190 63 E C 0.259 176.862 176.600 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 0.888 121.302 120.400 0.023 0.000 2.363 64 D HA -0.069 4.571 4.640 0.000 0.000 0.263 64 D C 0.716 177.030 176.300 0.024 0.000 1.258 64 D CA 0.036 54.066 54.000 0.049 0.000 0.907 64 D CB 0.821 41.671 40.800 0.083 0.000 1.107 64 D HN 0.029 nan 8.370 nan 0.000 0.495 65 K N 3.490 123.867 120.400 -0.039 0.000 2.059 65 K HA -0.209 4.111 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 1.394 57.572 56.287 -0.181 0.000 0.927 65 K CB -0.378 31.915 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 2.421 178.211 175.800 -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 0.130 nan 8.300 nan 0.000 0.483 67 E N -0.057 120.246 120.200 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 1.256 57.711 56.400 0.092 0.000 0.804 67 E CB -0.345 29.396 29.700 0.069 0.000 0.745 67 E HN 0.281 nan 8.360 nan 0.000 0.458 68 N N 0.704 119.418 118.700 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 54.239 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 -0.582 32.015 32.600 -0.005 0.000 1.361 69 M HN 0.297 nan 8.290 nan 0.000 0.408 70 G N -0.191 108.630 108.800 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 0.056 122.884 122.820 0.013 0.000 1.930 71 A HA -0.025 4.295 4.320 0.000 0.000 0.217 71 A C 2.370 179.953 177.584 -0.001 0.000 1.175 71 A CA 1.723 53.764 52.037 0.006 0.000 0.627 71 A CB -0.250 18.753 19.000 0.005 0.000 0.815 71 A HN 0.310 nan 8.150 nan 0.000 0.443 72 Q N -0.735 119.062 119.800 -0.005 0.000 2.297 72 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 72 Q C 2.023 178.017 176.000 -0.010 0.000 0.962 72 Q CA 1.047 56.843 55.803 -0.011 0.000 0.879 72 Q CB -0.399 28.329 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 2.187 178.488 176.300 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 32.351 32.600 0.009 0.000 1.356 73 M HN 0.096 nan 8.290 nan 0.000 0.415 74 V N -2.342 117.574 119.914 0.005 0.000 2.970 74 V HA -0.080 4.040 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 1.188 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 57.274 56.287 -0.019 0.000 0.952 75 K CB -0.117 32.372 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 -0.085 4.265 4.350 0.000 0.000 0.193 76 E C 1.968 178.514 176.600 -0.090 0.000 0.988 76 E CA 0.491 56.857 56.400 -0.056 0.000 0.828 76 E CB 0.063 29.741 29.700 -0.035 0.000 0.763 76 E HN 0.058 nan 8.360 nan 0.000 0.478 77 V N 1.503 121.386 119.914 -0.051 0.000 2.270 77 V HA -0.240 3.880 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 64.136 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 1.110 123.895 122.820 -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 2.667 54.671 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 -0.023 115.615 115.700 -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 1.547 59.680 58.200 -0.113 0.000 0.999 79 S CB -0.365 62.781 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 2.575 178.759 176.600 -0.693 0.000 1.050 80 K CA 1.084 56.989 56.287 -0.637 0.000 0.935 80 K CB -0.509 31.334 32.500 -1.096 0.000 0.715 80 K HN 0.469 nan 8.250 nan 0.000 0.439 81 A N 1.671 124.186 122.820 -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 1.483 53.450 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 0.728 176.224 175.510 -0.025 0.000 1.018 82 N CA 1.393 54.427 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 0.296 120.659 120.400 -0.062 0.000 2.224 83 D HA -0.001 4.639 4.640 0.000 0.000 0.205 83 D C 1.557 177.845 176.300 -0.020 0.000 0.965 83 D CA 0.593 54.568 54.000 -0.042 0.000 0.852 83 D CB -0.002 40.755 40.800 -0.071 0.000 0.947 83 D HN 0.365 nan 8.370 nan 0.000 0.494 84 A N 0.725 123.548 122.820 0.005 0.000 1.878 84 A HA 0.334 4.654 4.320 0.000 0.000 0.215 84 A C 2.144 179.748 177.584 0.033 0.000 1.310 84 A CA 1.262 53.342 52.037 0.073 0.000 0.612 84 A CB -0.762 18.386 19.000 0.247 0.000 0.989 84 A HN 0.160 nan 8.150 nan 0.000 0.472 85 A N -1.952 120.895 122.820 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 1.528 53.570 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 -1.315 107.452 108.800 -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 -3.086 117.309 120.400 -0.008 0.000 2.742 87 D HA 0.565 5.205 4.640 0.000 0.000 0.262 87 D C 0.722 177.032 176.300 0.017 0.000 1.240 87 D CA 1.223 55.230 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 0.514 109.326 108.800 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 1.008 175.923 174.900 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 -2.901 111.664 114.554 0.019 0.000 2.746 89 T HA -0.105 4.245 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 2.567 64.674 62.100 0.011 0.000 1.142 89 T CB -0.564 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 1.772 116.334 114.554 0.013 0.000 2.821 90 T HA -0.065 4.285 4.350 0.000 0.000 0.267 90 T C 2.208 176.918 174.700 0.016 0.000 1.046 90 T CA 1.739 63.846 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 0.496 nan 8.240 nan 0.000 0.454 91 T N 1.928 116.494 114.554 0.019 0.000 2.821 91 T HA 0.017 4.367 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 1.078 63.191 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 1.300 124.141 122.820 0.035 0.000 1.902 92 A HA -0.107 4.213 4.320 0.000 0.000 0.217 92 A C 2.532 180.138 177.584 0.036 0.000 1.181 92 A CA 1.957 54.022 52.037 0.047 0.000 0.623 92 A CB -1.127 17.910 19.000 0.061 0.000 0.818 92 A HN 0.474 nan 8.150 nan 0.000 0.443 93 T N -0.027 114.542 114.554 0.024 0.000 2.821 93 T HA -0.100 4.250 4.350 0.000 0.000 0.267 93 T C 1.953 176.664 174.700 0.018 0.000 1.046 93 T CA 1.739 63.850 62.100 0.018 0.000 1.139 93 T CB -0.624 68.250 68.868 0.011 0.000 0.871 93 T HN 0.634 nan 8.240 nan 0.000 0.454 94 V N -0.109 119.815 119.914 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 1.181 63.490 62.300 0.016 0.000 1.083 94 V CB -1.018 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 0.573 121.809 121.223 0.022 0.000 2.072 95 L HA 0.081 4.421 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 1.458 56.312 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 -0.329 122.508 122.820 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 2.029 54.083 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 2.181 178.189 176.000 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 0.733 123.561 122.820 0.014 0.000 1.902 98 A HA -0.158 4.162 4.320 0.000 0.000 0.217 98 A C 1.978 179.570 177.584 0.013 0.000 1.181 98 A CA 1.425 53.469 52.037 0.012 0.000 0.623 98 A CB -0.599 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 -0.200 3.970 4.170 0.000 0.000 0.245 99 I C 2.248 178.373 176.117 0.014 0.000 1.104 99 I CA 1.096 62.405 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 0.363 120.942 120.570 0.015 0.000 2.252 100 I HA -0.240 3.930 4.170 0.000 0.000 0.245 100 I C 2.567 178.691 176.117 0.012 0.000 1.102 100 I CA 1.390 62.699 61.300 0.015 0.000 1.385 100 I CB -0.559 37.450 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 1.798 176.503 174.700 0.009 0.000 1.047 101 T CA 1.361 63.467 62.100 0.010 0.000 1.159 101 T CB -0.199 68.674 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 0.819 57.223 56.400 0.008 0.000 0.828 102 E CB -0.708 28.997 29.700 0.008 0.000 0.763 102 E HN 0.581 nan 8.360 nan 0.000 0.478 103 G N 1.327 110.133 108.800 0.009 0.000 2.414 103 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 103 G HA3 -0.184 3.776 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 0.305 45.411 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 -0.035 4.305 4.340 0.000 0.000 0.210 104 L C 2.908 179.783 176.870 0.007 0.000 1.092 104 L CA 1.069 55.915 54.840 0.009 0.000 0.759 104 L CB -0.287 41.778 42.059 0.009 0.000 0.903 104 L HN 0.191 nan 8.230 nan 0.000 0.435 105 K N 0.096 120.500 120.400 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 1.249 57.539 56.287 0.005 0.000 0.938 105 K CB -0.161 32.342 32.500 0.005 0.000 0.718 105 K HN 0.274 nan 8.250 nan 0.000 0.442 106 A N 0.760 123.584 122.820 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 -0.410 18.594 19.000 0.006 0.000 0.812 106 A HN 0.053 nan 8.150 nan 0.000 0.446 107 V N -0.093 119.826 119.914 0.008 0.000 2.307 107 V HA -0.228 3.892 4.120 0.000 0.000 0.245 107 V C 3.021 179.120 176.094 0.008 0.000 1.045 107 V CA 1.881 64.187 62.300 0.009 0.000 1.024 107 V CB -1.194 30.636 31.823 0.011 0.000 0.651 107 V HN 0.581 nan 8.190 nan 0.000 0.449 108 A N -0.099 122.725 122.820 0.007 0.000 2.019 108 A HA -0.014 4.306 4.320 0.000 0.000 0.219 108 A C 2.261 179.848 177.584 0.004 0.000 1.164 108 A CA 1.724 53.764 52.037 0.005 0.000 0.644 108 A CB -0.542 18.460 19.000 0.003 0.000 0.805 108 A HN 0.581 nan 8.150 nan 0.000 0.449 109 A N -2.160 120.662 122.820 0.004 0.000 2.167 109 A HA 0.399 4.719 4.320 0.000 0.000 0.214 109 A C 1.805 179.391 177.584 0.003 0.000 1.151 109 A CA 1.424 53.463 52.037 0.003 0.000 0.735 109 A CB -0.561 18.441 19.000 0.003 0.000 0.802 109 A HN 1.728 nan 8.150 nan 0.000 0.467 110 G N -2.588 106.214 108.800 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 0.078 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 1.577 121.180 119.600 0.006 0.000 2.252 111 M HA 0.218 4.698 4.480 0.000 0.000 0.321 111 M C 0.794 177.099 176.300 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 2.988 121.693 118.700 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 -1.379 51.676 53.050 0.009 0.000 0.954 112 N CB 1.101 39.593 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 -1.036 118.571 119.600 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 0.629 121.034 120.400 0.008 0.000 2.117 115 D HA -0.074 4.566 4.640 0.000 0.000 0.197 115 D C 2.342 178.646 176.300 0.007 0.000 0.987 115 D CA 1.008 55.012 54.000 0.007 0.000 0.829 115 D CB -0.232 40.572 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 2.574 179.448 176.870 0.008 0.000 1.071 116 L CA 1.373 56.217 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 0.228 120.634 120.400 0.009 0.000 2.032 117 K HA -0.225 4.095 4.320 0.000 0.000 0.209 117 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 0.927 117 K CB -0.048 32.459 32.500 0.010 0.000 0.712 117 K HN 0.177 nan 8.250 nan 0.000 0.441 118 R N -0.483 120.021 120.500 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 1.471 57.573 56.100 0.004 0.000 0.959 118 R CB -0.509 29.794 30.300 0.004 0.000 0.856 118 R HN 0.432 nan 8.270 nan 0.000 0.437 119 G N 1.005 109.807 108.800 0.004 0.000 2.418 119 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 119 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 119 G C 1.452 176.353 174.900 0.003 0.000 1.158 119 G CA 0.545 45.647 45.100 0.003 0.000 0.771 119 G HN 0.167 nan 8.290 nan 0.000 0.545 120 I N 1.122 121.694 120.570 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 62.566 61.300 0.003 0.000 1.357 120 I CB -0.232 37.771 38.000 0.006 0.000 1.051 120 I HN 0.051 nan 8.210 nan 0.000 0.409 121 D N 0.891 121.291 120.400 -0.001 0.000 2.144 121 D HA -0.216 4.424 4.640 0.000 0.000 0.199 121 D C 2.060 178.356 176.300 -0.007 0.000 0.984 121 D CA 1.213 55.210 54.000 -0.005 0.000 0.834 121 D CB -0.249 40.548 40.800 -0.004 0.000 0.955 121 D HN 0.319 nan 8.370 nan 0.000 0.465 122 K N 0.655 121.053 120.400 -0.004 0.000 2.057 122 K HA -0.057 4.263 4.320 0.000 0.000 0.206 122 K C 2.014 178.612 176.600 -0.004 0.000 1.050 122 K CA 1.135 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 0.576 123.394 122.820 -0.002 0.000 1.930 123 A HA -0.085 4.235 4.320 0.000 0.000 0.217 123 A C 2.159 179.740 177.584 -0.004 0.000 1.175 123 A CA 1.463 53.499 52.037 -0.002 0.000 0.627 123 A CB -0.439 18.561 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 3.918 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 2.300 64.592 62.300 -0.013 0.000 1.049 124 V CB -1.387 30.425 31.823 -0.019 0.000 0.672 124 V HN 0.835 nan 8.190 nan 0.000 0.457 125 T N -1.607 112.937 114.554 -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 1.631 63.720 62.100 -0.017 0.000 1.141 125 T CB -0.553 68.306 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 63.549 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 0.888 123.704 122.820 -0.006 0.000 1.873 127 A HA -0.122 4.198 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 1.969 54.004 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 -0.242 119.665 119.914 -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 2.308 64.598 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 1.044 121.238 120.200 -0.010 0.000 2.152 129 E HA -0.265 4.085 4.350 0.000 0.000 0.192 129 E C 2.062 178.660 176.600 -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 29.574 29.700 0.003 0.000 0.758 130 E HN 0.328 nan 8.360 nan 0.000 0.467 131 L N 0.385 121.609 121.223 0.001 0.000 2.109 131 L HA -0.062 4.278 4.340 0.000 0.000 0.207 131 L C 1.720 178.591 176.870 0.001 0.000 1.086 131 L CA 1.582 56.423 54.840 0.002 0.000 0.760 131 L CB -0.244 41.814 42.059 -0.001 0.000 0.910 131 L HN -0.050 nan 8.230 nan 0.000 0.437 132 K N -0.126 120.273 120.400 -0.001 0.000 2.097 132 K HA 0.021 4.341 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 1.277 57.563 56.287 -0.001 0.000 0.938 132 K CB -0.817 31.680 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 2.230 179.818 177.584 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 18.368 19.000 0.004 0.000 0.818 133 A HN 0.215 nan 8.150 nan 0.000 0.445 134 L N -0.407 120.820 121.223 0.008 0.000 2.395 134 L HA -0.002 4.338 4.340 0.000 0.000 0.218 134 L C 1.784 178.660 176.870 0.010 0.000 1.130 134 L CA 0.239 55.085 54.840 0.011 0.000 0.826 134 L CB -0.535 41.532 42.059 0.014 0.000 0.941 134 L HN 0.404 nan 8.230 nan 0.000 0.451 139 S N 0.943 116.640 115.700 -0.005 0.000 2.339 139 S HA 0.104 4.574 4.470 0.000 0.000 0.213 139 S C 0.390 174.988 174.600 -0.004 0.000 1.033 139 S CA 1.077 59.274 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 1.664 122.062 120.400 -0.003 0.000 2.368 140 D HA 0.282 4.922 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 -0.127 53.871 54.000 -0.002 0.000 0.906 140 D CB 0.427 41.226 40.800 -0.001 0.000 1.187 140 D HN 0.138 nan 8.370 nan 0.000 0.435 141 S N 0.203 115.901 115.700 -0.002 0.000 2.442 141 S HA -0.148 4.322 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 0.863 59.061 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 1.768 122.167 120.400 -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 57.636 56.287 -0.001 0.000 0.930 142 K CB -0.357 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 1.537 124.356 122.820 -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 1.178 53.214 52.037 -0.003 0.000 0.620 143 A CB -0.641 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 -0.197 120.370 120.570 -0.004 0.000 2.264 144 I HA -0.294 3.876 4.170 0.000 0.000 0.248 144 I C 2.866 178.980 176.117 -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 37.714 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 1.158 53.194 52.037 -0.002 0.000 0.645 145 A CB -0.471 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 1.825 177.823 176.000 -0.003 0.000 0.966 146 Q CA 1.583 57.384 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 1.737 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 0.686 109.485 108.800 -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 -0.016 114.538 114.554 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 1.697 122.266 120.570 -0.001 0.000 2.264 150 I HA -0.150 4.020 4.170 0.000 0.000 0.248 150 I C 2.625 178.743 176.117 0.002 0.000 1.111 150 I CA 1.304 62.603 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 1.404 176.012 174.600 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 1.323 124.147 122.820 0.007 0.000 2.793 152 A HA 0.490 4.810 4.320 0.000 0.000 0.301 152 A C 0.196 177.781 177.584 0.001 0.000 1.172 152 A CA -0.726 51.314 52.037 0.005 0.000 0.973 152 A CB -0.676 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 0.185 118.885 118.700 -0.000 0.000 2.738 153 N HA -0.195 4.545 4.740 0.000 0.000 0.249 153 N C 0.410 175.918 175.510 -0.004 0.000 1.047 153 N CA 0.502 53.550 53.050 -0.003 0.000 0.707 153 N CB -1.378 37.107 38.487 -0.004 0.000 0.937 153 N HN 0.453 nan 8.380 nan 0.000 0.545 154 S N -2.086 113.612 115.700 -0.004 0.000 3.380 154 S HA -0.241 4.229 4.470 0.000 0.000 0.300 154 S C 0.016 174.613 174.600 -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 0.735 nan 8.310 nan 0.000 0.629 155 D N 1.651 122.049 120.400 -0.002 0.000 2.383 155 D HA 0.212 4.852 4.640 0.000 0.000 0.245 155 D C 1.165 177.464 176.300 -0.001 0.000 1.263 155 D CA -0.125 53.874 54.000 -0.002 0.000 0.936 155 D CB 0.420 41.220 40.800 -0.001 0.000 1.053 155 D HN 0.147 nan 8.370 nan 0.000 0.507 156 E N 1.896 122.095 120.200 -0.002 0.000 2.160 156 E HA -0.146 4.204 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 0.917 57.316 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 0.488 115.042 114.554 -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 1.687 63.787 62.100 -0.000 0.000 1.153 157 T CB -0.397 68.470 68.868 -0.001 0.000 0.863 157 T HN 0.015 nan 8.240 nan 0.000 0.428 158 V N 1.472 121.387 119.914 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 -1.445 30.380 31.823 0.004 0.000 0.654 158 V HN 0.626 nan 8.190 nan 0.000 0.451 159 G N -0.639 108.162 108.800 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 1.100 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 2.490 179.090 176.600 0.001 0.000 1.052 160 K CA 0.393 56.681 56.287 0.000 0.000 0.945 160 K CB -0.204 32.296 32.500 -0.000 0.000 0.722 160 K HN 0.305 nan 8.250 nan 0.000 0.443 161 L N 0.818 122.041 121.223 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 41.728 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 2.804 178.922 176.117 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 37.479 38.000 0.004 0.000 1.064 162 I HN 0.176 nan 8.210 nan 0.000 0.414 163 A N 0.690 123.510 122.820 0.000 0.000 1.902 163 A HA -0.227 4.093 4.320 0.000 0.000 0.217 163 A C 2.224 179.808 177.584 -0.000 0.000 1.181 163 A CA 1.783 53.820 52.037 -0.001 0.000 0.623 163 A CB -0.571 18.428 19.000 -0.001 0.000 0.818 163 A HN 0.461 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 2.314 178.915 176.600 0.001 0.000 0.982 164 E CA 0.713 57.114 56.400 0.000 0.000 0.809 164 E CB -0.257 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 1.328 124.149 122.820 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 1.357 53.395 52.037 0.002 0.000 0.620 165 A CB -0.423 18.578 19.000 0.003 0.000 0.822 165 A HN 0.133 nan 8.150 nan 0.000 0.443 166 M N -1.134 118.466 119.600 0.001 0.000 2.394 166 M HA -0.099 4.381 4.480 0.000 0.000 0.264 166 M C 1.625 177.925 176.300 -0.000 0.000 1.073 166 M CA 1.639 56.939 55.300 -0.000 0.000 1.111 166 M CB -0.381 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 0.286 41.086 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 -0.020 4.300 4.320 0.000 0.000 0.203 168 K C 1.460 178.061 176.600 0.003 0.000 1.048 168 K CA 1.220 57.508 56.287 0.002 0.000 0.954 168 K CB 0.355 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 0.287 176.383 176.094 0.004 0.000 1.389 169 V CA -0.081 62.222 62.300 0.004 0.000 1.101 169 V CB -0.346 31.480 31.823 0.006 0.000 0.971 169 V HN 0.375 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 -0.193 3.767 3.960 0.000 0.000 0.686 170 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 170 G C -0.171 174.729 174.900 0.000 0.000 1.337 170 G CA -0.213 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 -0.033 120.366 120.400 -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 0.660 56.945 56.287 -0.004 0.000 1.197 171 K CB 0.599 33.096 32.500 -0.005 0.000 1.431 171 K HN 0.532 nan 8.250 nan 0.000 0.326 172 E N 0.135 120.335 120.200 -0.000 0.000 2.370 172 E HA 0.082 4.432 4.350 0.000 0.000 0.195 172 E C 0.491 177.094 176.600 0.006 0.000 1.001 172 E CA 0.353 56.754 56.400 0.002 0.000 1.531 172 E CB -0.002 29.700 29.700 0.003 0.000 2.982 172 E HN 0.445 nan 8.360 nan 0.000 1.057 173 G N 1.039 109.843 108.800 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 -0.089 45.016 45.100 0.009 0.000 0.854 173 G HN 0.052 nan 8.290 nan 0.000 0.572 174 V N 1.103 121.022 119.914 0.009 0.000 2.614 174 V HA 0.352 4.472 4.120 0.000 0.000 0.291 174 V C 0.429 176.526 176.094 0.003 0.000 1.049 174 V CA 0.173 62.475 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 0.459 nan 8.190 nan 0.000 0.481 175 I N 3.626 124.198 120.570 0.002 0.000 2.569 175 I HA 0.550 4.720 4.170 0.000 0.000 0.290 175 I C -0.277 175.842 176.117 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 0.570 4.920 4.350 0.000 0.000 0.295 176 T C -0.606 174.095 174.700 0.002 0.000 1.061 176 T CA -0.615 61.486 62.100 0.002 0.000 1.000 176 T CB 2.561 71.428 68.868 -0.002 0.000 1.103 176 T HN 0.181 nan 8.240 nan 0.000 0.486 177 V N 2.318 122.234 119.914 0.002 0.000 2.435 177 V HA 0.537 4.657 4.120 0.000 0.000 0.290 177 V C -0.036 176.057 176.094 -0.001 0.000 1.030 177 V CA -0.670 61.631 62.300 0.002 0.000 0.881 177 V CB 1.390 33.215 31.823 0.003 0.000 0.983 177 V HN 0.859 nan 8.190 nan 0.000 0.445 178 E N 1.822 122.020 120.200 -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 0.294 120.691 120.400 -0.004 0.000 2.345 179 D HA 0.305 4.945 4.640 0.000 0.000 0.247 179 D C 0.126 176.424 176.300 -0.004 0.000 1.108 179 D CA 0.118 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 0.439 nan 8.370 nan 0.000 0.430 180 G N 0.207 109.005 108.800 -0.003 0.000 2.599 180 G HA2 0.385 4.345 3.960 0.000 0.000 0.264 180 G HA3 0.385 4.345 3.960 0.000 0.000 0.264 180 G C -0.284 174.614 174.900 -0.003 0.000 1.200 180 G CA -0.588 44.510 45.100 -0.003 0.000 0.896 180 G HN 0.429 nan 8.290 nan 0.000 0.536 181 T N -0.077 114.476 114.554 -0.003 0.000 3.390 181 T HA 0.530 4.880 4.350 0.000 0.000 0.351 181 T C 0.479 175.178 174.700 -0.002 0.000 1.759 181 T CA 0.382 62.480 62.100 -0.003 0.000 1.561 181 T CB 0.426 69.292 68.868 -0.003 0.000 1.011 181 T HN 1.801 nan 8.240 nan 0.000 0.689 182 G N 2.970 111.768 108.800 -0.002 0.000 2.799 182 G HA2 -0.075 3.885 3.960 0.000 0.000 0.271 182 G HA3 -0.075 3.885 3.960 0.000 0.000 0.271 182 G C -0.088 174.811 174.900 -0.002 0.000 1.067 182 G CA -0.549 44.549 45.100 -0.002 0.000 1.251 182 G HN 0.806 nan 8.290 nan 0.000 0.560 183 L N -1.325 119.897 121.223 -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 1.345 121.744 120.400 -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 1.356 42.155 40.800 -0.000 0.000 1.160 185 D HN 0.249 nan 8.370 nan 0.000 0.549 186 E N 0.794 120.994 120.200 -0.001 0.000 2.283 186 E HA 0.593 4.943 4.350 0.000 0.000 0.267 186 E C -0.827 175.773 176.600 -0.000 0.000 1.045 186 E CA -0.684 55.715 56.400 -0.000 0.000 0.884 186 E CB 1.642 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 2.166 123.389 121.223 0.000 0.000 2.505 187 L HA 0.540 4.880 4.340 0.000 0.000 0.266 187 L C -2.008 174.863 176.870 0.001 0.000 0.954 187 L CA -0.288 54.552 54.840 0.001 0.000 0.852 187 L CB 2.061 44.121 42.059 0.001 0.000 1.282 187 L HN 0.494 nan 8.230 nan 0.000 0.403 188 D N 2.905 123.305 120.400 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 2.497 43.297 40.800 0.000 0.000 1.667 188 D HN 0.284 nan 8.370 nan 0.000 0.536 189 V N 3.912 123.828 119.914 0.002 0.000 2.368 189 V HA 0.199 4.319 4.120 0.000 0.000 0.266 189 V C 1.125 177.221 176.094 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 0.401 176.498 176.094 0.005 0.000 1.344 190 V CA -0.462 61.840 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 -0.140 119.818 119.950 0.013 0.000 2.593 195 F HA 0.592 5.119 4.527 0.000 0.000 0.320 195 F C -0.430 175.377 175.800 0.011 0.000 1.060 195 F CA -1.198 56.811 58.000 0.015 0.000 0.940 195 F CB 1.105 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 2.433 122.934 120.400 0.169 0.000 2.600 196 D HA 0.239 4.879 4.640 0.000 0.000 0.226 196 D C -0.548 175.809 176.300 0.094 0.000 1.119 196 D CA 0.201 54.242 54.000 0.068 0.000 1.051 196 D CB -0.050 40.790 40.800 0.067 0.000 1.106 196 D HN 0.218 nan 8.370 nan 0.000 0.491 197 R N 1.010 121.522 120.500 0.020 0.000 2.522 197 R HA 0.564 4.904 4.340 0.000 0.000 0.283 197 R C 0.085 176.334 176.300 -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 0.326 0.000 1.205 197 R HN 0.317 nan 8.270 nan 0.000 0.436 198 G N 1.061 109.792 108.800 -0.115 0.000 2.601 198 G HA2 0.465 4.425 3.960 0.000 0.000 0.317 198 G HA3 0.465 4.425 3.960 0.000 0.000 0.317 198 G C -0.731 174.075 174.900 -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 -0.552 119.798 120.300 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 -0.920 57.279 58.100 0.165 0.000 1.467 199 Y CB 0.279 38.877 38.460 0.229 0.000 1.262 199 Y HN 0.217 nan 8.280 nan 0.000 0.550 200 L N 2.335 123.763 121.223 0.342 0.000 2.265 200 L HA -0.086 4.254 4.340 0.000 0.000 0.215 200 L C 0.514 177.505 176.870 0.202 0.000 1.117 200 L CA 1.360 56.334 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 -2.848 112.993 115.700 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 2.166 65.280 63.200 -0.144 0.000 1.110 201 S HN -0.242 nan 8.310 nan 0.000 0.463 202 P HA 0.210 nan 4.420 nan 0.000 0.317 202 P C -0.019 177.034 177.300 -0.412 0.000 1.316 202 P CA 0.364 63.173 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 -0.104 0.000 1.224 203 Y CA 1.440 59.410 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 0.054 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 1.450 177.172 175.800 -0.131 0.000 1.090 204 F CA 0.343 58.301 58.000 -0.071 0.000 1.408 204 F CB -0.612 38.348 39.000 -0.068 0.000 1.060 204 F HN -0.010 nan 8.300 nan 0.000 0.534 205 I N 2.960 123.487 120.570 -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 0.018 61.247 61.300 -0.118 0.000 1.383 205 I CB -0.171 37.688 38.000 -0.234 0.000 1.454 205 I HN 0.121 nan 8.210 nan 0.000 0.581 206 N N 5.919 124.619 118.700 -0.001 0.000 2.463 206 N HA -0.088 4.652 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 0.562 53.616 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 1.436 121.828 120.400 -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 -1.759 54.519 56.287 -0.016 0.000 1.029 207 K CB 2.346 34.839 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 1.256 64.332 63.100 -0.041 0.000 0.822 208 P CB 0.477 32.157 31.700 -0.034 0.000 0.784 209 E N -0.251 119.931 120.200 -0.029 0.000 2.153 209 E HA -0.082 4.268 4.350 0.000 0.000 0.194 209 E C 1.716 178.291 176.600 -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 28.796 29.700 -0.026 0.000 0.746 209 E HN 0.353 nan 8.360 nan 0.000 0.466 210 T N -1.265 113.267 114.554 -0.038 0.000 3.014 210 T HA 0.239 4.589 4.350 0.000 0.000 0.250 210 T C 1.173 175.855 174.700 -0.030 0.000 1.060 210 T CA 0.526 62.598 62.100 -0.045 0.000 1.040 210 T CB 0.597 69.445 68.868 -0.034 0.000 0.971 210 T HN 0.326 nan 8.240 nan 0.000 0.497 211 G N 1.695 110.483 108.800 -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 2.011 21.052 19.000 0.069 0.000 1.313 212 A HN 1.284 nan 8.150 nan 0.000 0.411 213 V N 1.128 121.091 119.914 0.082 0.000 2.427 213 V HA 0.523 4.643 4.120 0.000 0.000 0.286 213 V C 0.059 176.170 176.094 0.029 0.000 1.034 213 V CA -0.412 61.917 62.300 0.047 0.000 0.893 213 V CB 1.318 33.188 31.823 0.077 0.000 0.982 213 V HN 0.902 nan 8.190 nan 0.000 0.452 214 E N 4.642 124.847 120.200 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 1.694 31.392 29.700 -0.004 0.000 1.148 214 E HN 0.637 nan 8.360 nan 0.000 0.412 215 L N 3.728 124.941 121.223 -0.018 0.000 2.381 215 L HA 0.447 4.787 4.340 0.000 0.000 0.274 215 L C -0.390 176.458 176.870 -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 1.929 122.103 120.200 -0.042 0.000 2.134 216 E HA 0.272 4.622 4.350 0.000 0.000 0.278 216 E C -0.336 176.216 176.600 -0.080 0.000 0.959 216 E CA -0.414 55.956 56.400 -0.051 0.000 0.783 216 E CB 1.514 31.190 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 -2.118 172.334 174.600 -0.247 0.000 0.968 217 S CA 0.322 58.425 58.200 -0.161 0.000 1.215 217 S CB -1.294 61.815 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 -0.256 176.898 177.300 -0.244 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 0.253 120.199 119.950 -0.005 0.000 2.379 219 F HA 0.413 4.940 4.527 0.000 0.000 0.332 219 F C 0.876 176.677 175.800 0.001 0.000 1.096 219 F CA -0.314 57.685 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 4.766 125.466 120.570 0.217 0.000 2.420 220 I HA 0.173 4.343 4.170 0.000 0.000 0.282 220 I C -1.037 175.140 176.117 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 39.403 38.000 0.096 0.000 1.262 220 I HN 0.247 nan 8.210 nan 0.000 0.454 221 L N 8.045 129.313 121.223 0.074 0.000 2.342 221 L HA 0.409 4.749 4.340 0.000 0.000 0.285 221 L C -0.667 176.223 176.870 0.035 0.000 1.095 221 L CA -0.082 54.784 54.840 0.043 0.000 0.843 221 L CB 0.549 42.626 42.059 0.030 0.000 1.201 221 L HN 0.558 nan 8.230 nan 0.000 0.445 222 L N 5.851 127.089 121.223 0.024 0.000 2.255 222 L HA 0.556 4.896 4.340 0.000 0.000 0.289 222 L C 0.204 177.077 176.870 0.005 0.000 1.046 222 L CA -0.213 54.634 54.840 0.011 0.000 0.816 222 L CB 1.284 43.344 42.059 0.002 0.000 1.197 222 L HN 0.705 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 -0.204 177.382 177.584 0.003 0.000 1.094 223 A CA -0.479 51.562 52.037 0.006 0.000 0.765 223 A CB 1.482 20.490 19.000 0.013 0.000 1.268 223 A HN 0.672 nan 8.150 nan 0.000 0.438 224 D N 0.264 120.666 120.400 0.002 0.000 2.368 224 D HA 0.170 4.810 4.640 0.000 0.000 0.218 224 D C 0.216 176.521 176.300 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 -0.758 119.650 120.400 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 1.318 33.826 32.500 0.014 0.000 1.340 225 K HN -0.217 nan 8.250 nan 0.000 0.446 226 K N 1.905 122.322 120.400 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 2.579 123.171 120.570 0.037 0.000 2.529 227 I HA -0.069 4.101 4.170 0.000 0.000 0.284 227 I C 1.210 177.349 176.117 0.037 0.000 1.082 227 I CA 0.630 61.951 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 2.996 118.714 115.700 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 2.832 121.543 118.700 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 1.306 54.365 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 -0.953 119.628 120.570 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 0.995 121.500 120.500 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 2.508 58.611 56.100 0.006 0.000 0.957 231 R CB -0.680 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 -0.370 119.833 120.200 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 0.230 56.630 56.400 0.002 0.000 0.871 232 E CB 0.116 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 2.516 233 M HA 0.070 4.550 4.480 0.000 0.000 0.259 233 M C 1.988 178.288 176.300 -0.000 0.000 1.146 233 M CA 0.464 55.766 55.300 0.004 0.000 1.122 233 M CB -0.102 32.506 32.600 0.013 0.000 1.341 233 M HN 0.176 nan 8.290 nan 0.000 0.478 234 L N 0.970 122.193 121.223 0.001 0.000 2.013 234 L HA -0.211 4.129 4.340 0.000 0.000 0.212 234 L C -0.382 176.483 176.870 -0.008 0.000 1.073 234 L CA 1.709 56.549 54.840 -0.001 0.000 0.753 234 L CB -2.310 39.749 42.059 -0.000 0.000 0.890 234 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 1.300 64.388 63.100 -0.019 0.000 0.817 235 P CB 0.071 31.760 31.700 -0.019 0.000 0.785 236 V N 0.319 120.215 119.914 -0.030 0.000 2.488 236 V HA -0.159 3.961 4.120 0.000 0.000 0.246 236 V C 2.818 178.886 176.094 -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 -0.145 121.065 121.223 -0.021 0.000 2.083 237 L HA -0.166 4.174 4.340 0.000 0.000 0.209 237 L C 2.573 179.437 176.870 -0.011 0.000 1.083 237 L CA 1.629 56.463 54.840 -0.010 0.000 0.752 237 L CB -0.689 41.370 42.059 0.001 0.000 0.899 237 L HN 0.379 nan 8.230 nan 0.000 0.433 238 E N 0.449 120.639 120.200 -0.017 0.000 2.077 238 E HA -0.197 4.153 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 0.864 123.655 122.820 -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 -0.442 119.430 119.914 -0.071 0.000 3.129 240 V HA -0.043 4.077 4.120 0.000 0.000 0.259 240 V C 2.689 178.827 176.094 0.073 0.000 1.116 240 V CA 1.119 63.423 62.300 0.007 0.000 1.127 240 V CB -0.840 31.011 31.823 0.047 0.000 0.742 240 V HN 0.563 nan 8.190 nan 0.000 0.474 241 A N -0.302 122.538 122.820 0.032 0.000 2.172 241 A HA -0.061 4.259 4.320 0.000 0.000 0.216 241 A C 1.126 178.736 177.584 0.044 0.000 1.154 241 A CA 0.913 52.971 52.037 0.035 0.000 0.701 241 A CB -0.245 18.766 19.000 0.017 0.000 0.789 241 A HN 0.526 nan 8.150 nan 0.000 0.465 242 K N -1.174 119.258 120.400 0.053 0.000 2.274 242 K HA 0.553 4.873 4.320 0.000 0.000 0.262 242 K C 0.635 177.300 176.600 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 1.037 178.675 177.584 0.091 0.000 1.995 243 A CA 1.044 53.137 52.037 0.094 0.000 1.012 243 A CB -2.078 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 0.726 175.704 174.900 0.129 0.000 0.791 244 G CA 0.684 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 1.039 121.477 120.400 0.062 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 -1.483 31.032 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 -0.672 176.646 177.300 0.030 0.000 1.216 246 P CA -0.120 62.978 63.100 -0.003 0.000 0.776 246 P CB 0.551 32.231 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 -1.783 175.081 176.870 -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 5.965 127.202 121.223 0.024 0.000 2.343 248 L HA 0.614 4.954 4.340 0.000 0.000 0.278 248 L C -1.188 175.705 176.870 0.038 0.000 0.996 248 L CA -0.072 54.776 54.840 0.012 0.000 0.831 248 L CB 1.229 43.311 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 -0.186 175.974 176.117 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 2.955 125.806 122.820 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 -0.775 119.445 120.200 0.033 0.000 2.171 252 E HA -0.178 4.172 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 1.720 58.144 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 1.335 42.170 40.800 0.058 0.000 2.042 253 D HN -0.124 nan 8.370 nan 0.000 0.459 254 V N 3.239 123.202 119.914 0.081 0.000 2.293 254 V HA 0.363 4.483 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 1.041 32.931 31.823 0.112 0.000 1.025 254 V HN 0.475 nan 8.190 nan 0.000 0.448 255 E N 2.821 123.056 120.200 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 56.844 56.400 0.047 0.000 0.931 255 E CB 0.863 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 2.309 111.131 108.800 0.037 0.000 2.532 256 G HA2 -0.332 3.628 3.960 0.000 0.000 0.222 256 G HA3 -0.332 3.628 3.960 0.000 0.000 0.222 256 G C 1.084 175.999 174.900 0.023 0.000 1.102 256 G CA 1.028 46.145 45.100 0.029 0.000 0.742 256 G HN 0.448 nan 8.290 nan 0.000 0.577 257 E N 0.714 120.928 120.200 0.024 0.000 2.001 257 E HA 0.104 4.454 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 0.789 52.855 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 -0.227 121.043 121.223 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 -0.689 41.428 42.059 0.096 0.000 0.898 259 L HN 0.315 nan 8.230 nan 0.000 0.433 260 A N -1.843 120.992 122.820 0.024 0.000 2.019 260 A HA -0.167 4.153 4.320 0.000 0.000 0.219 260 A C 2.201 179.779 177.584 -0.010 0.000 1.164 260 A CA 2.073 54.099 52.037 -0.019 0.000 0.644 260 A CB -1.032 17.953 19.000 -0.026 0.000 0.805 260 A HN 0.522 nan 8.150 nan 0.000 0.449 261 T N 0.360 114.926 114.554 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 1.280 63.395 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 0.748 122.033 121.223 0.104 0.000 2.093 262 L HA -0.032 4.308 4.340 0.000 0.000 0.208 262 L C 2.625 179.641 176.870 0.244 0.000 1.085 262 L CA 0.686 55.632 54.840 0.177 0.000 0.755 262 L CB -0.660 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 -0.963 119.045 119.914 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 1.394 63.696 62.300 0.004 0.000 1.048 263 V CB -0.050 31.630 31.823 -0.238 0.000 0.666 263 V HN 0.221 nan 8.190 nan 0.000 0.456 264 V N 0.247 120.133 119.914 -0.047 0.000 2.667 264 V HA -0.173 3.947 4.120 0.000 0.000 0.252 264 V C 2.026 178.113 176.094 -0.011 0.000 1.065 264 V CA 1.964 64.229 62.300 -0.058 0.000 1.083 264 V CB -0.579 31.211 31.823 -0.056 0.000 0.692 264 V HN 0.632 nan 8.190 nan 0.000 0.468 265 N N -0.412 118.305 118.700 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 1.484 54.556 53.050 0.037 0.000 0.893 265 N CB 0.061 38.574 38.487 0.043 0.000 0.980 265 N HN 0.650 nan 8.380 nan 0.000 0.439 266 T N -0.629 113.979 114.554 0.091 0.000 2.867 266 T HA -0.000 4.350 4.350 0.000 0.000 0.268 266 T C 1.043 175.782 174.700 0.066 0.000 1.057 266 T CA 0.551 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 1.959 121.582 119.600 0.039 0.000 2.251 267 M HA 0.431 4.911 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 0.401 55.710 55.300 0.016 0.000 1.128 267 M CB 0.582 33.171 32.600 -0.019 0.000 1.809 267 M HN 0.245 nan 8.290 nan 0.000 0.464 268 R N 1.081 121.588 120.500 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 1.958 58.063 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 1.331 110.140 108.800 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 0.119 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 -1.334 119.246 120.570 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 -0.040 4.080 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 -0.465 119.936 120.400 0.002 0.000 1.957 272 K HA -0.212 4.108 4.320 0.000 0.000 0.155 272 K C 0.155 176.729 176.600 -0.043 0.000 1.342 272 K CA 1.839 58.123 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 0.438 nan 8.250 nan 0.000 0.799 273 V N 0.309 120.167 119.914 -0.093 0.000 2.919 273 V HA 0.783 4.903 4.120 0.000 0.000 0.316 273 V C -0.328 175.470 176.094 -0.492 0.000 1.077 273 V CA -0.326 61.866 62.300 -0.181 0.000 0.977 273 V CB 1.807 33.563 31.823 -0.111 0.000 1.039 273 V HN 0.800 nan 8.190 nan 0.000 0.441 274 A N 1.646 124.155 122.820 -0.518 0.000 2.374 274 A HA 0.948 5.268 4.320 0.000 0.000 0.305 274 A C -0.422 176.904 177.584 -0.430 0.000 1.053 274 A CA -0.296 51.231 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 1.510 nan 8.150 nan 0.000 0.431 275 A N 1.545 124.180 122.820 -0.309 0.000 2.342 275 A HA 0.855 5.175 4.320 0.000 0.000 0.323 275 A C -0.194 177.522 177.584 0.219 0.000 1.125 275 A CA -0.116 51.970 52.037 0.082 0.000 0.785 275 A CB 1.105 20.221 19.000 0.192 0.000 1.221 275 A HN 2.255 nan 8.150 nan 0.000 0.463 276 V N -0.414 119.605 119.914 0.176 0.000 3.159 276 V HA 0.776 4.896 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 -1.160 61.256 62.300 0.194 0.000 1.037 276 V CB 1.749 33.700 31.823 0.212 0.000 1.060 276 V HN 1.083 nan 8.190 nan 0.000 0.437 277 K N 1.859 122.361 120.400 0.171 0.000 2.123 277 K HA 0.884 5.204 4.320 0.000 0.000 0.248 277 K C 0.025 176.701 176.600 0.127 0.000 0.969 277 K CA -0.146 56.219 56.287 0.131 0.000 0.882 277 K CB 1.899 34.462 32.500 0.105 0.000 1.080 277 K HN 1.330 nan 8.250 nan 0.000 0.441 278 A N 2.736 125.587 122.820 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 -1.160 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 0.604 32.142 31.700 -0.268 0.000 0.835 280 G N 3.048 111.922 108.800 0.123 0.000 2.587 280 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 280 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 280 G C -1.026 174.074 174.900 0.333 0.000 1.327 280 G CA -0.174 45.053 45.100 0.213 0.000 0.898 280 G HN 0.716 nan 8.290 nan 0.000 0.551 281 F N -2.721 117.234 119.950 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 0.478 58.485 58.000 0.011 0.000 0.930 281 F CB 0.792 39.804 39.000 0.019 0.000 1.312 281 F HN 2.496 nan 8.300 nan 0.000 0.450 282 G N 1.325 110.112 108.800 -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 0.660 175.477 174.900 -0.138 0.000 1.183 282 G CA 0.834 45.867 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 1.075 121.466 120.500 -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 56.606 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 0.043 nan 8.270 nan 0.000 0.462 285 R N 2.441 122.877 120.500 -0.106 0.000 2.070 285 R HA -0.151 4.189 4.340 0.000 0.000 0.233 285 R C 1.598 177.862 176.300 -0.060 0.000 1.137 285 R CA 2.178 58.244 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 0.446 nan 8.270 nan 0.000 0.430 286 K N -0.490 119.877 120.400 -0.054 0.000 2.217 286 K HA 0.071 4.391 4.320 0.000 0.000 0.202 286 K C 1.920 178.490 176.600 -0.049 0.000 1.051 286 K CA 1.065 57.324 56.287 -0.047 0.000 0.952 286 K CB -0.022 32.457 32.500 -0.035 0.000 0.736 286 K HN 0.165 nan 8.250 nan 0.000 0.453 287 A N 1.311 124.098 122.820 -0.054 0.000 2.016 287 A HA -0.002 4.318 4.320 0.000 0.000 0.217 287 A C 2.104 179.656 177.584 -0.053 0.000 1.162 287 A CA 0.881 52.890 52.037 -0.047 0.000 0.662 287 A CB -0.272 18.701 19.000 -0.046 0.000 0.812 287 A HN 0.280 nan 8.150 nan 0.000 0.450 288 M N -0.554 119.005 119.600 -0.067 0.000 2.254 288 M HA 0.140 4.620 4.480 0.000 0.000 0.265 288 M C 1.700 177.935 176.300 -0.110 0.000 1.066 288 M CA 1.242 56.492 55.300 -0.085 0.000 1.123 288 M CB -0.399 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 -0.751 120.411 121.223 -0.102 0.000 2.141 289 L HA -0.184 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 0.856 55.636 54.840 -0.100 0.000 0.763 289 L CB -0.615 41.400 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 1.393 57.176 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 -0.105 120.273 120.400 -0.037 0.000 2.144 291 D HA -0.090 4.550 4.640 0.000 0.000 0.200 291 D C 1.956 178.243 176.300 -0.021 0.000 0.978 291 D CA 0.739 54.723 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 0.317 nan 8.370 nan 0.000 0.470 292 I N 1.040 121.585 120.570 -0.041 0.000 2.353 292 I HA -0.165 4.005 4.170 0.000 0.000 0.248 292 I C 2.449 178.564 176.117 -0.003 0.000 1.119 292 I CA 0.666 61.951 61.300 -0.025 0.000 1.417 292 I CB -0.192 37.764 38.000 -0.074 0.000 1.078 292 I HN -0.094 nan 8.210 nan 0.000 0.421 293 A N 0.800 123.614 122.820 -0.011 0.000 1.933 293 A HA -0.172 4.148 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 2.315 54.354 52.037 0.002 0.000 0.628 293 A CB -0.998 17.999 19.000 -0.004 0.000 0.814 293 A HN 0.395 nan 8.150 nan 0.000 0.444 294 T N 0.338 114.894 114.554 0.004 0.000 2.821 294 T HA -0.012 4.338 4.350 0.000 0.000 0.267 294 T C 1.818 176.525 174.700 0.013 0.000 1.046 294 T CA 1.191 63.295 62.100 0.007 0.000 1.139 294 T CB -0.296 68.573 68.868 0.002 0.000 0.871 294 T HN 0.334 nan 8.240 nan 0.000 0.454 295 L N 1.353 122.586 121.223 0.015 0.000 1.988 295 L HA -0.097 4.243 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 1.824 56.677 54.840 0.021 0.000 0.744 295 L CB -1.115 40.962 42.059 0.030 0.000 0.893 295 L HN 0.426 nan 8.230 nan 0.000 0.433 296 T N -2.967 111.605 114.554 0.030 0.000 3.035 296 T HA 0.061 4.411 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 62.637 62.100 0.036 0.000 1.119 296 T CB -0.165 68.731 68.868 0.048 0.000 0.900 296 T HN 0.538 nan 8.240 nan 0.000 0.503 297 G N 0.414 109.233 108.800 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 0.183 175.109 174.900 0.042 0.000 1.089 297 G CA -0.198 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 0.281 114.843 114.554 0.013 0.000 2.824 299 T HA 0.466 4.816 4.350 0.000 0.000 0.282 299 T C -0.231 174.469 174.700 0.001 0.000 0.993 299 T CA -0.303 61.800 62.100 0.004 0.000 0.967 299 T CB 1.744 70.612 68.868 -0.000 0.000 0.960 299 T HN 0.372 nan 8.240 nan 0.000 0.441 300 V N 4.193 124.104 119.914 -0.004 0.000 2.470 300 V HA 0.205 4.325 4.120 0.000 0.000 0.276 300 V C 0.280 176.370 176.094 -0.007 0.000 1.040 300 V CA -0.532 61.764 62.300 -0.007 0.000 1.008 300 V CB 0.077 31.892 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 1.142 177.256 176.117 -0.004 0.000 1.131 301 I CA 0.866 62.164 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 4.162 119.859 115.700 -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 -0.622 57.575 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 1.642 121.841 120.200 -0.002 0.000 2.033 303 E HA -0.236 4.114 4.350 0.000 0.000 0.199 303 E C 2.184 178.784 176.600 -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 -0.123 4.227 4.350 0.000 0.000 0.192 304 E C 2.060 178.658 176.600 -0.003 0.000 0.984 304 E CA 0.939 57.337 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 2.197 178.312 176.117 -0.004 0.000 1.289 305 I CA 0.322 61.619 61.300 -0.005 0.000 1.325 305 I CB -0.220 37.777 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 0.683 120.282 119.600 -0.002 0.000 2.175 307 M HA 0.068 4.548 4.480 0.000 0.000 0.264 307 M C 2.194 178.491 176.300 -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 32.292 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 0.509 56.903 56.400 -0.009 0.000 0.859 308 E CB -0.454 29.240 29.700 -0.010 0.000 0.780 308 E HN 0.415 nan 8.360 nan 0.000 0.523 309 L N 1.254 122.473 121.223 -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 -0.387 41.671 42.059 -0.001 0.000 0.896 309 L HN 0.157 nan 8.230 nan 0.000 0.434 310 E N 0.433 120.628 120.200 -0.009 0.000 2.112 310 E HA -0.153 4.197 4.350 0.000 0.000 0.190 310 E C 1.138 177.728 176.600 -0.017 0.000 0.979 310 E CA 0.670 57.063 56.400 -0.011 0.000 0.814 310 E CB 0.152 29.847 29.700 -0.008 0.000 0.762 310 E HN 0.550 nan 8.360 nan 0.000 0.460 311 K N -0.068 120.321 120.400 -0.018 0.000 2.965 311 K HA 0.435 4.755 4.320 0.000 0.000 0.216 311 K C -0.589 175.994 176.600 -0.029 0.000 1.164 311 K CA -0.235 56.038 56.287 -0.023 0.000 1.153 311 K CB 1.234 33.723 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 0.238 4.558 4.320 0.000 0.000 0.293 312 A C 0.148 177.695 177.584 -0.063 0.000 1.231 312 A CA -0.431 51.581 52.037 -0.041 0.000 0.883 312 A CB -0.013 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 2.305 116.820 114.554 -0.065 0.000 2.788 313 T HA 0.258 4.608 4.350 0.000 0.000 0.287 313 T C 1.507 176.126 174.700 -0.135 0.000 1.007 313 T CA -0.573 61.474 62.100 -0.088 0.000 1.005 313 T CB 0.448 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 0.232 121.338 121.223 -0.195 0.000 2.456 314 L HA -0.065 4.275 4.340 0.000 0.000 0.224 314 L C 2.488 179.250 176.870 -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 -0.091 120.056 120.200 -0.089 0.000 2.208 315 E HA -0.157 4.193 4.350 0.000 0.000 0.193 315 E C 1.241 177.834 176.600 -0.012 0.000 0.988 315 E CA 0.823 57.206 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 0.291 120.673 120.400 -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 0.382 54.373 54.000 -0.015 0.000 0.874 316 D CB 0.286 41.071 40.800 -0.024 0.000 0.930 316 D HN 0.055 nan 8.370 nan 0.000 0.521 317 L N 1.369 122.588 121.223 -0.008 0.000 2.281 317 L HA 0.306 4.646 4.340 0.000 0.000 0.285 317 L C 1.298 178.265 176.870 0.163 0.000 1.074 317 L CA -0.220 54.653 54.840 0.056 0.000 0.817 317 L CB 1.137 43.188 42.059 -0.014 0.000 1.168 317 L HN -0.182 nan 8.230 nan 0.000 0.434 318 G N 2.488 111.372 108.800 0.139 0.000 2.651 318 G HA2 0.403 4.363 3.960 0.000 0.000 0.260 318 G HA3 0.403 4.363 3.960 0.000 0.000 0.260 318 G C -0.765 174.236 174.900 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 0.082 0.000 2.377 319 Q HA 0.595 4.935 4.340 0.000 0.000 0.279 319 Q C -1.035 174.946 176.000 -0.031 0.000 1.049 319 Q CA -0.829 54.965 55.803 -0.014 0.000 0.825 319 Q CB 2.163 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 0.681 177.254 176.600 -0.044 0.000 1.052 321 K CA 1.292 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 -2.126 174.163 176.300 -0.018 0.000 1.046 322 R CA -0.696 55.388 56.100 -0.028 0.000 0.885 322 R CB 2.011 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 3.143 123.047 119.914 -0.017 0.000 2.686 323 V HA 0.520 4.640 4.120 0.000 0.000 0.306 323 V C -0.963 175.123 176.094 -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 5.699 125.602 119.914 -0.019 0.000 2.444 324 V HA 0.551 4.671 4.120 0.000 0.000 0.294 324 V C -0.445 175.638 176.094 -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 0.153 176.353 176.117 0.139 0.000 1.031 325 I CA -0.381 60.954 61.300 0.058 0.000 1.180 325 I CB 0.976 39.065 38.000 0.148 0.000 1.336 325 I HN 0.518 nan 8.210 nan 0.000 0.467 326 N N 4.389 123.110 118.700 0.034 0.000 2.332 326 N HA 0.226 4.966 4.740 0.000 0.000 0.282 326 N C 1.129 176.580 175.510 -0.098 0.000 1.288 326 N CA -0.257 52.822 53.050 0.049 0.000 0.949 326 N CB 0.629 39.115 38.487 -0.001 0.000 1.108 326 N HN 0.364 nan 8.380 nan 0.000 0.542 327 K N -0.273 120.052 120.400 -0.126 0.000 2.063 327 K HA -0.152 4.168 4.320 0.000 0.000 0.208 327 K C -0.160 176.187 176.600 -0.421 0.000 1.048 327 K CA 1.958 58.019 56.287 -0.377 0.000 0.928 327 K CB -0.191 32.234 32.500 -0.125 0.000 0.713 327 K HN 0.684 nan 8.250 nan 0.000 0.442 328 D N -1.045 119.221 120.400 -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 -0.440 53.459 54.000 -0.168 0.000 0.796 328 D CB 0.796 41.533 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 -0.716 173.836 174.700 -0.248 0.000 1.078 329 T CA -0.685 61.306 62.100 -0.181 0.000 1.028 329 T CB 1.907 70.707 68.868 -0.114 0.000 1.091 329 T HN -0.119 nan 8.240 nan 0.000 0.457 330 T N 2.222 116.496 114.554 -0.467 0.000 2.812 330 T HA 0.651 5.001 4.350 0.000 0.000 0.282 330 T C -0.432 173.958 174.700 -0.517 0.000 0.990 330 T CA -0.525 61.257 62.100 -0.529 0.000 0.960 330 T CB 1.616 70.004 68.868 -0.799 0.000 0.948 330 T HN 0.733 nan 8.240 nan 0.000 0.438 331 T N 3.932 118.343 114.554 -0.238 0.000 2.809 331 T HA 0.594 4.944 4.350 0.000 0.000 0.284 331 T C -0.401 174.270 174.700 -0.047 0.000 0.992 331 T CA -0.679 61.346 62.100 -0.124 0.000 0.957 331 T CB 0.051 68.876 68.868 -0.072 0.000 0.942 331 T HN 0.477 nan 8.240 nan 0.000 0.439 332 I N 6.782 127.360 120.570 0.014 0.000 2.291 332 I HA 0.364 4.534 4.170 0.000 0.000 0.292 332 I C 0.060 176.194 176.117 0.028 0.000 1.064 332 I CA -0.541 60.786 61.300 0.045 0.000 1.269 332 I CB 0.766 38.829 38.000 0.106 0.000 1.418 332 I HN 0.526 nan 8.210 nan 0.000 0.485 333 I N 6.141 126.718 120.570 0.011 0.000 2.325 333 I HA 0.129 4.299 4.170 0.000 0.000 0.291 333 I C 0.304 176.422 176.117 0.002 0.000 1.019 333 I CA -0.246 61.056 61.300 0.005 0.000 1.302 333 I CB 0.575 38.573 38.000 -0.004 0.000 1.401 333 I HN 0.669 nan 8.210 nan 0.000 0.485 334 D N 5.278 125.682 120.400 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 1.602 110.408 108.800 0.010 0.000 2.476 335 G HA2 0.513 4.473 3.960 0.000 0.000 0.286 335 G HA3 0.513 4.473 3.960 0.000 0.000 0.286 335 G C 0.251 175.156 174.900 0.008 0.000 1.177 335 G CA -0.523 44.585 45.100 0.013 0.000 0.870 335 G HN 0.342 nan 8.290 nan 0.000 0.528 336 V N 1.456 121.375 119.914 0.009 0.000 2.304 336 V HA 0.641 4.761 4.120 0.000 0.000 0.262 336 V C 0.942 177.047 176.094 0.017 0.000 1.061 336 V CA 0.627 62.933 62.300 0.010 0.000 0.872 336 V CB 0.395 32.223 31.823 0.008 0.000 1.077 336 V HN 1.356 nan 8.190 nan 0.000 0.480 337 G N 3.266 112.075 108.800 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 -0.182 174.725 174.900 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 0.570 120.776 120.200 0.010 0.000 2.461 338 E HA 0.305 4.655 4.350 0.000 0.000 0.263 338 E C 0.962 177.567 176.600 0.007 0.000 1.143 338 E CA 0.815 57.219 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 0.054 120.258 120.200 0.006 0.000 3.289 339 E HA -0.443 3.907 4.350 0.000 0.000 0.386 339 E C 1.368 177.972 176.600 0.005 0.000 1.526 339 E CA 1.225 57.628 56.400 0.005 0.000 1.519 339 E CB -1.112 28.591 29.700 0.005 0.000 1.657 339 E HN 0.602 nan 8.360 nan 0.000 0.479 340 A N 0.273 123.096 122.820 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 4.953 56.993 52.037 0.004 0.000 0.797 340 A CB -1.745 17.258 19.000 0.005 0.000 0.844 340 A HN 1.122 nan 8.150 nan 0.000 0.520 341 A N -0.889 121.934 122.820 0.006 0.000 1.845 341 A HA -0.046 4.274 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 1.767 53.807 52.037 0.006 0.000 0.616 341 A CB -0.726 18.279 19.000 0.008 0.000 0.832 341 A HN 0.632 nan 8.150 nan 0.000 0.443 342 I N -0.968 119.606 120.570 0.006 0.000 2.226 342 I HA -0.272 3.898 4.170 0.000 0.000 0.245 342 I C 2.758 178.878 176.117 0.005 0.000 1.100 342 I CA 1.753 63.056 61.300 0.006 0.000 1.374 342 I CB -0.343 37.662 38.000 0.009 0.000 1.057 342 I HN 0.340 nan 8.210 nan 0.000 0.413 343 Q N 1.181 120.984 119.800 0.004 0.000 2.170 343 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 343 Q C 2.119 178.121 176.000 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 -0.453 108.349 108.800 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 0.676 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 1.209 57.308 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 0.592 120.506 119.914 -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 -0.812 122.007 122.820 -0.001 0.000 1.933 347 A HA -0.274 4.046 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 1.878 53.914 52.037 -0.001 0.000 0.628 347 A CB -0.390 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 -0.475 119.323 119.800 -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 1.619 57.419 55.803 -0.004 0.000 0.833 348 Q CB -0.335 28.400 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 0.951 62.248 61.300 -0.006 0.000 1.413 349 I CB -0.293 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 -0.143 4.197 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 0.979 57.078 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 -0.495 119.303 119.800 -0.002 0.000 2.408 351 Q HA -0.035 4.305 4.340 0.000 0.000 0.205 351 Q C 1.298 177.297 176.000 -0.001 0.000 0.919 351 Q CA 0.364 56.166 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 -0.316 28.420 28.738 -0.004 0.000 0.907 352 Q HN 0.579 nan 8.270 nan 0.000 0.439 353 I N -1.078 119.491 120.570 -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 37.685 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 -0.115 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 1.492 121.694 120.200 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 2.864 125.688 122.820 0.007 0.000 2.537 356 A HA 0.098 4.418 4.320 0.000 0.000 0.260 356 A C 1.041 178.632 177.584 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 0.606 nan 8.150 nan 0.000 0.507 357 T N -0.027 114.537 114.554 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 0.027 0.000 0.867 357 T CA 0.444 62.554 62.100 0.018 0.000 0.917 357 T CB 0.002 68.880 68.868 0.017 0.000 2.051 357 T HN 0.456 nan 8.240 nan 0.000 0.350 358 S N 1.658 117.383 115.700 0.040 0.000 2.565 358 S HA 0.410 4.880 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 1.517 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 0.358 120.813 120.400 0.092 0.000 2.263 359 D HA -0.124 4.516 4.640 0.000 0.000 0.208 359 D C 1.241 177.599 176.300 0.097 0.000 0.971 359 D CA 1.251 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 1.150 121.452 120.300 0.004 0.000 2.114 360 Y HA -0.193 4.357 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 1.804 59.907 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 -0.383 120.117 120.400 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 55.671 54.000 0.078 0.000 0.834 361 D CB -0.324 40.513 40.800 0.061 0.000 0.956 361 D HN 0.369 nan 8.370 nan 0.000 0.448 362 R N 0.562 121.071 120.500 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 0.918 57.015 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 0.241 nan 8.270 nan 0.000 0.442 363 E N 0.677 120.839 120.200 -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 -0.054 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 0.728 121.067 120.400 -0.100 0.000 2.097 364 K HA -0.028 4.292 4.320 0.000 0.000 0.206 364 K C 2.391 178.971 176.600 -0.034 0.000 1.049 364 K CA 0.556 56.804 56.287 -0.065 0.000 0.933 364 K CB -0.368 32.105 32.500 -0.045 0.000 0.717 364 K HN 0.183 nan 8.250 nan 0.000 0.442 365 L N 0.967 122.174 121.223 -0.026 0.000 2.156 365 L HA -0.135 4.205 4.340 0.000 0.000 0.208 365 L C 2.513 179.373 176.870 -0.016 0.000 1.095 365 L CA 0.831 55.661 54.840 -0.017 0.000 0.770 365 L CB -0.343 41.710 42.059 -0.011 0.000 0.914 365 L HN 0.114 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 1.993 177.985 176.000 -0.014 0.000 0.970 366 Q CA 1.302 57.095 55.803 -0.017 0.000 0.855 366 Q CB -0.029 28.696 28.738 -0.022 0.000 0.911 366 Q HN 0.603 nan 8.270 nan 0.000 0.438 367 E N 0.017 120.207 120.200 -0.017 0.000 2.106 367 E HA -0.118 4.232 4.350 0.000 0.000 0.192 367 E C 2.091 178.692 176.600 0.002 0.000 0.984 367 E CA 0.479 56.874 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 29.681 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 -0.044 4.076 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 1.652 63.953 62.300 0.001 0.000 1.081 369 V CB -0.891 30.932 31.823 -0.001 0.000 0.686 369 V HN 0.229 nan 8.190 nan 0.000 0.468 370 A N 0.466 123.289 122.820 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 1.864 53.906 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 0.244 176.862 176.600 0.031 0.000 1.051 371 K CA 0.327 56.634 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 0.769 4.889 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 1.631 33.459 31.823 0.008 0.000 0.997 376 V HN 1.543 nan 8.190 nan 0.000 0.436 377 A N 3.977 126.800 122.820 0.005 0.000 2.322 377 A HA 0.704 5.024 4.320 0.000 0.000 0.327 377 A C -0.274 177.312 177.584 0.002 0.000 1.394 377 A CA -0.515 51.524 52.037 0.004 0.000 0.921 377 A CB 0.634 19.637 19.000 0.004 0.000 1.153 377 A HN 1.204 nan 8.150 nan 0.000 0.523 378 V N 1.391 121.305 119.914 0.001 0.000 2.583 378 V HA 0.600 4.720 4.120 0.000 0.000 0.287 378 V C -0.078 176.017 176.094 0.001 0.000 1.051 378 V CA -0.377 61.924 62.300 0.000 0.000 1.010 378 V CB 0.641 32.463 31.823 -0.001 0.000 0.988 378 V HN 0.570 nan 8.190 nan 0.000 0.478 379 I N 4.587 125.157 120.570 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 1.196 39.198 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 -0.052 176.547 176.600 -0.001 0.000 1.072 380 K CA -0.511 55.775 56.287 -0.001 0.000 0.913 380 K CB 1.360 33.859 32.500 -0.002 0.000 1.067 380 K HN 0.491 nan 8.250 nan 0.000 0.479 381 V N 0.236 120.150 119.914 -0.001 0.000 3.185 381 V HA 0.241 4.361 4.120 0.000 0.000 0.305 381 V C 0.880 176.973 176.094 -0.001 0.000 1.090 381 V CA -0.791 61.508 62.300 -0.001 0.000 1.107 381 V CB 0.510 32.333 31.823 -0.001 0.000 1.061 381 V HN 0.813 nan 8.190 nan 0.000 0.480 382 G N 2.077 110.876 108.800 -0.001 0.000 2.369 382 G HA2 0.405 4.365 3.960 0.000 0.000 0.287 382 G HA3 0.405 4.365 3.960 0.000 0.000 0.287 382 G C 0.490 175.389 174.900 -0.002 0.000 1.009 382 G CA 0.097 45.196 45.100 -0.002 0.000 1.393 382 G HN 1.711 nan 8.290 nan 0.000 0.432 383 A N 2.857 125.676 122.820 -0.002 0.000 2.981 383 A HA 0.587 4.907 4.320 0.000 0.000 0.280 383 A C 1.045 178.627 177.584 -0.002 0.000 1.797 383 A CA 0.307 52.343 52.037 -0.002 0.000 1.456 383 A CB -0.304 18.695 19.000 -0.002 0.000 1.057 383 A HN 1.349 nan 8.150 nan 0.000 0.602 384 A N 2.444 125.263 122.820 -0.002 0.000 2.276 384 A HA 0.660 4.980 4.320 0.000 0.000 0.316 384 A C 1.304 178.887 177.584 -0.003 0.000 1.229 384 A CA 0.372 52.408 52.037 -0.002 0.000 0.851 384 A CB -0.086 18.913 19.000 -0.002 0.000 1.165 384 A HN 2.157 nan 8.150 nan 0.000 0.513 385 T N 0.404 114.956 114.554 -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 65.296 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 -1.200 118.998 120.200 -0.003 0.000 1.828 386 E HA 0.175 4.525 4.350 0.000 0.000 0.253 386 E C 1.527 178.126 176.600 -0.003 0.000 1.065 386 E CA 0.976 57.374 56.400 -0.003 0.000 1.718 386 E CB -0.655 29.044 29.700 -0.003 0.000 3.776 386 E HN 0.586 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 4.063 4.120 0.000 0.000 0.249 387 V C 1.939 178.031 176.094 -0.004 0.000 1.055 387 V CA 2.140 64.438 62.300 -0.004 0.000 1.065 387 V CB -0.474 31.347 31.823 -0.004 0.000 0.681 387 V HN 0.278 nan 8.190 nan 0.000 0.462 388 E N -0.178 120.020 120.200 -0.004 0.000 2.153 388 E HA -0.217 4.133 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 1.258 57.656 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 0.937 120.535 119.600 -0.003 0.000 2.254 389 M HA -0.120 4.360 4.480 0.000 0.000 0.265 389 M C 1.500 177.798 176.300 -0.003 0.000 1.066 389 M CA 1.384 56.682 55.300 -0.003 0.000 1.123 389 M CB -0.030 32.568 32.600 -0.003 0.000 1.388 389 M HN -0.132 nan 8.290 nan 0.000 0.425 390 K N 0.407 120.805 120.400 -0.004 0.000 2.097 390 K HA -0.156 4.164 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 1.766 121.963 120.200 -0.005 0.000 2.072 391 E HA -0.158 4.192 4.350 0.000 0.000 0.190 391 E C 1.924 178.522 176.600 -0.004 0.000 0.982 391 E CA 1.510 57.907 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 0.774 121.173 120.400 -0.003 0.000 2.063 392 K HA -0.198 4.122 4.320 0.000 0.000 0.208 392 K C 2.203 178.802 176.600 -0.001 0.000 1.048 392 K CA 1.912 58.198 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 -0.401 119.998 120.400 -0.002 0.000 2.097 393 K HA -0.088 4.232 4.320 0.000 0.000 0.205 393 K C 1.899 178.498 176.600 -0.002 0.000 1.050 393 K CA 1.175 57.461 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 1.144 123.962 122.820 -0.004 0.000 1.969 394 A HA -0.111 4.209 4.320 0.000 0.000 0.218 394 A C 2.070 179.653 177.584 -0.003 0.000 1.169 394 A CA 1.127 53.160 52.037 -0.006 0.000 0.635 394 A CB -0.336 18.659 19.000 -0.008 0.000 0.810 394 A HN 0.280 nan 8.150 nan 0.000 0.445 395 R N -0.736 119.764 120.500 -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 29.896 30.300 0.002 0.000 0.855 395 R HN 0.377 nan 8.270 nan 0.000 0.432 396 V N 1.040 120.959 119.914 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 1.964 58.374 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 -0.197 120.218 120.400 0.026 0.000 2.123 398 D HA -0.061 4.579 4.640 0.000 0.000 0.200 398 D C 1.761 178.113 176.300 0.088 0.000 0.976 398 D CA 1.321 55.349 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 -0.100 4.220 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 -0.569 18.445 19.000 0.023 0.000 0.810 399 A HN 0.254 nan 8.150 nan 0.000 0.446 400 L N -0.684 120.570 121.223 0.051 0.000 2.023 400 L HA -0.148 4.192 4.340 0.000 0.000 0.205 400 L C 2.437 179.339 176.870 0.055 0.000 1.073 400 L CA 2.670 57.535 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 0.642 nan 8.230 nan 0.000 0.435 401 H N -0.172 118.895 119.070 -0.005 0.000 2.353 401 H HA -0.175 4.381 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 1.816 57.860 56.048 -0.006 0.000 1.293 401 H CB 0.174 29.932 29.762 -0.006 0.000 1.372 401 H HN 0.487 nan 8.280 nan 0.000 0.501 402 A N 0.016 122.812 122.820 -0.040 0.000 1.968 402 A HA -0.079 4.241 4.320 0.000 0.000 0.217 402 A C 2.604 180.135 177.584 -0.087 0.000 1.169 402 A CA 1.569 53.554 52.037 -0.087 0.000 0.638 402 A CB -0.732 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 -0.442 114.082 114.554 -0.049 0.000 2.857 403 T HA -0.073 4.277 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 63.311 62.100 -0.038 0.000 1.139 403 T CB -0.182 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 0.989 121.446 120.500 -0.072 0.000 2.081 404 R HA 0.029 4.369 4.340 0.000 0.000 0.235 404 R C 2.763 179.012 176.300 -0.085 0.000 1.131 404 R CA 1.318 57.376 56.100 -0.070 0.000 0.960 404 R CB -0.398 29.860 30.300 -0.070 0.000 0.856 404 R HN 0.350 nan 8.270 nan 0.000 0.436 405 A N 0.965 123.702 122.820 -0.138 0.000 1.969 405 A HA -0.022 4.298 4.320 0.000 0.000 0.218 405 A C 2.284 179.830 177.584 -0.064 0.000 1.169 405 A CA 1.424 53.391 52.037 -0.117 0.000 0.635 405 A CB -0.399 18.493 19.000 -0.180 0.000 0.810 405 A HN 0.380 nan 8.150 nan 0.000 0.445 406 A N -0.674 122.110 122.820 -0.059 0.000 2.015 406 A HA 0.105 4.425 4.320 0.000 0.000 0.219 406 A C 2.103 179.672 177.584 -0.024 0.000 1.163 406 A CA 1.596 53.613 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 0.945 120.842 119.914 -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 1.352 63.641 62.300 -0.019 0.000 1.058 407 V CB -0.698 31.113 31.823 -0.019 0.000 0.689 407 V HN 0.837 nan 8.190 nan 0.000 0.461 412 V N -0.559 119.359 119.914 0.006 0.000 3.141 412 V HA 1.067 5.187 4.120 0.000 0.000 0.312 412 V C 0.644 176.745 176.094 0.011 0.000 1.157 412 V CA -0.630 61.676 62.300 0.010 0.000 1.041 412 V CB 1.494 33.324 31.823 0.011 0.000 1.071 412 V HN 2.604 nan 8.190 nan 0.000 0.441 413 A N 1.077 123.906 122.820 0.015 0.000 2.524 413 A HA 0.631 4.951 4.320 0.000 0.000 0.250 413 A C 0.889 178.480 177.584 0.011 0.000 1.078 413 A CA 0.614 52.660 52.037 0.014 0.000 0.761 413 A CB -0.582 18.433 19.000 0.024 0.000 1.012 413 A HN 1.918 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 1.178 176.081 174.900 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 -2.299 106.503 108.800 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 1.139 46.247 45.100 0.013 0.000 0.708 415 G HN 2.514 nan 8.290 nan 0.000 0.520 416 G N -2.244 106.569 108.800 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 1.947 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 -2.598 117.336 119.914 0.033 0.000 2.719 417 V HA 0.434 4.554 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 1.741 64.066 62.300 0.042 0.000 1.086 417 V CB -0.698 31.152 31.823 0.046 0.000 0.700 417 V HN 1.297 nan 8.190 nan 0.000 0.467 418 A N 1.189 124.028 122.820 0.031 0.000 1.858 418 A HA -0.068 4.252 4.320 0.000 0.000 0.216 418 A C 2.237 179.836 177.584 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 -0.594 120.643 121.223 0.023 0.000 2.083 419 L HA -0.166 4.174 4.340 0.000 0.000 0.209 419 L C 2.475 179.359 176.870 0.023 0.000 1.083 419 L CA 1.050 55.902 54.840 0.020 0.000 0.752 419 L CB -0.444 41.626 42.059 0.018 0.000 0.899 419 L HN 0.396 nan 8.230 nan 0.000 0.433 420 I N -0.542 120.045 120.570 0.029 0.000 2.252 420 I HA -0.282 3.888 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 1.091 62.410 61.300 0.033 0.000 1.385 420 I CB -0.269 37.756 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 1.125 57.249 56.100 0.039 0.000 0.976 421 R CB 0.043 30.369 30.300 0.044 0.000 0.870 421 R HN 0.160 nan 8.270 nan 0.000 0.445 422 V N 0.764 120.692 119.914 0.023 0.000 2.453 422 V HA -0.128 3.992 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 1.721 64.030 62.300 0.016 0.000 1.049 422 V CB -0.382 31.449 31.823 0.013 0.000 0.672 422 V HN 0.491 nan 8.190 nan 0.000 0.457 423 A N -0.356 122.474 122.820 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 1.984 54.029 52.037 0.014 0.000 0.635 423 A CB -0.509 18.500 19.000 0.015 0.000 0.810 423 A HN 0.509 nan 8.150 nan 0.000 0.445 424 S N -0.007 115.703 115.700 0.017 0.000 2.383 424 S HA -0.097 4.373 4.470 0.000 0.000 0.227 424 S C 1.926 176.533 174.600 0.012 0.000 1.026 424 S CA 1.209 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 1.563 121.970 120.400 0.012 0.000 2.097 425 K HA 0.107 4.427 4.320 0.000 0.000 0.205 425 K C 1.474 178.079 176.600 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 1.002 122.229 121.223 0.007 0.000 2.660 426 L HA 0.149 4.489 4.340 0.000 0.000 0.238 426 L C 1.891 178.765 176.870 0.005 0.000 1.161 426 L CA -0.193 54.650 54.840 0.005 0.000 0.937 426 L CB -0.542 41.520 42.059 0.005 0.000 1.122 426 L HN -0.021 nan 8.230 nan 0.000 0.435 427 A N -0.084 122.740 122.820 0.006 0.000 2.070 427 A HA -0.154 4.166 4.320 0.000 0.000 0.220 427 A C 1.682 179.268 177.584 0.004 0.000 1.159 427 A CA 1.311 53.351 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 0.033 176.334 176.300 0.002 0.000 1.063 428 D CA -0.234 53.767 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 2.269 123.493 121.223 0.003 0.000 2.462 429 L HA 0.062 4.402 4.340 0.000 0.000 0.272 429 L C 0.096 176.967 176.870 0.002 0.000 1.166 429 L CA 0.535 55.377 54.840 0.002 0.000 0.880 429 L CB 0.128 42.188 42.059 0.002 0.000 1.142 429 L HN -0.239 nan 8.230 nan 0.000 0.473 430 R N 3.173 123.674 120.500 0.002 0.000 2.912 430 R HA 0.803 5.143 4.340 0.000 0.000 0.262 430 R C -0.145 176.156 176.300 0.002 0.000 1.057 430 R CA -0.399 55.702 56.100 0.002 0.000 0.981 430 R CB 1.380 31.681 30.300 0.002 0.000 1.201 430 R HN 0.795 nan 8.270 nan 0.000 0.484 431 G N -0.623 108.178 108.800 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 -0.578 119.223 119.800 0.002 0.000 2.435 432 Q HA 0.105 4.445 4.340 0.000 0.000 0.207 432 Q C 0.161 176.162 176.000 0.002 0.000 0.956 432 Q CA 0.989 56.794 55.803 0.002 0.000 0.917 432 Q CB -0.015 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 -2.687 116.014 118.700 0.002 0.000 3.179 433 N HA 0.068 4.808 4.740 0.000 0.000 0.250 433 N C -0.533 174.978 175.510 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 -0.289 119.913 120.200 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 1.691 58.092 56.400 0.003 0.000 0.799 434 E CB -0.237 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 0.402 120.804 120.400 0.004 0.000 2.144 435 D HA -0.153 4.487 4.640 0.000 0.000 0.199 435 D C 1.804 178.106 176.300 0.004 0.000 0.984 435 D CA 0.952 54.954 54.000 0.004 0.000 0.834 435 D CB -0.194 40.609 40.800 0.005 0.000 0.955 435 D HN 0.301 nan 8.370 nan 0.000 0.465 436 Q N -0.006 119.796 119.800 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 0.605 56.410 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 -0.398 118.304 118.700 0.003 0.000 2.216 437 N HA -0.099 4.641 4.740 0.000 0.000 0.183 437 N C 1.745 177.257 175.510 0.004 0.000 1.017 437 N CA 0.677 53.729 53.050 0.003 0.000 0.861 437 N CB 0.259 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 0.658 120.574 119.914 0.004 0.000 2.358 438 V HA -0.128 3.992 4.120 0.000 0.000 0.246 438 V C 2.421 178.518 176.094 0.005 0.000 1.047 438 V CA 2.025 64.328 62.300 0.004 0.000 1.035 438 V CB -1.123 30.703 31.823 0.005 0.000 0.658 438 V HN 0.402 nan 8.190 nan 0.000 0.452 439 G N -0.100 108.703 108.800 0.005 0.000 2.422 439 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 439 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 439 G C 1.589 176.492 174.900 0.005 0.000 1.146 439 G CA 1.014 46.117 45.100 0.006 0.000 0.769 439 G HN 0.479 nan 8.290 nan 0.000 0.547 440 I N 0.344 120.917 120.570 0.004 0.000 2.179 440 I HA -0.149 4.021 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 1.071 62.373 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 0.446 120.848 120.400 0.005 0.000 2.211 441 K HA -0.051 4.269 4.320 0.000 0.000 0.203 441 K C 2.075 178.678 176.600 0.006 0.000 1.050 441 K CA 0.910 57.200 56.287 0.005 0.000 0.945 441 K CB -0.561 31.942 32.500 0.005 0.000 0.732 441 K HN 0.235 nan 8.250 nan 0.000 0.451 442 V N 1.531 121.449 119.914 0.006 0.000 2.343 442 V HA -0.217 3.903 4.120 0.000 0.000 0.247 442 V C 2.439 178.538 176.094 0.008 0.000 1.051 442 V CA 1.938 64.242 62.300 0.007 0.000 1.036 442 V CB -0.708 31.120 31.823 0.008 0.000 0.654 442 V HN 0.272 nan 8.190 nan 0.000 0.451 443 A N -0.239 122.586 122.820 0.008 0.000 1.898 443 A HA -0.076 4.244 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 1.437 53.478 52.037 0.008 0.000 0.620 443 A CB -0.446 18.558 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 -0.120 4.220 4.340 0.000 0.000 0.209 444 L C 2.752 179.628 176.870 0.010 0.000 1.094 444 L CA 1.158 56.004 54.840 0.009 0.000 0.763 444 L CB -0.467 41.597 42.059 0.008 0.000 0.908 444 L HN 0.342 nan 8.230 nan 0.000 0.437 445 R N -0.002 120.503 120.500 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 1.002 57.108 56.100 0.009 0.000 0.990 445 R CB -0.232 30.073 30.300 0.008 0.000 0.889 445 R HN 0.296 nan 8.270 nan 0.000 0.452 446 A N 0.561 123.388 122.820 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 0.824 52.868 52.037 0.012 0.000 0.670 446 A CB -0.246 18.762 19.000 0.013 0.000 0.804 446 A HN 0.179 nan 8.150 nan 0.000 0.453 447 M N -0.559 119.049 119.600 0.013 0.000 2.630 447 M HA -0.041 4.439 4.480 0.000 0.000 0.254 447 M C 1.226 177.536 176.300 0.017 0.000 1.092 447 M CA 0.855 56.164 55.300 0.015 0.000 1.087 447 M CB -0.082 32.526 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 2.576 125.403 122.820 0.012 0.000 1.903 449 A HA -0.167 4.153 4.320 0.000 0.000 0.219 449 A C -0.321 177.269 177.584 0.011 0.000 1.191 449 A CA 1.534 53.577 52.037 0.011 0.000 0.638 449 A CB -1.510 17.497 19.000 0.012 0.000 0.823 449 A HN 0.122 nan 8.150 nan 0.000 0.451 450 P HA -0.167 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 1.165 64.274 63.100 0.016 0.000 0.883 450 P CB -0.122 31.589 31.700 0.018 0.000 0.788 451 L N -0.758 120.476 121.223 0.018 0.000 2.046 451 L HA -0.153 4.187 4.340 0.000 0.000 0.208 451 L C 2.413 179.286 176.870 0.006 0.000 1.077 451 L CA 1.697 56.549 54.840 0.021 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 -0.808 119.692 120.500 -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 1.526 57.618 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 0.890 120.691 119.800 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 1.248 57.054 55.803 0.004 0.000 0.847 453 Q CB 0.041 28.783 28.738 0.007 0.000 0.915 453 Q HN 0.314 nan 8.270 nan 0.000 0.448 454 I N -0.698 119.882 120.570 0.016 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 0.039 0.000 1.100 454 I CA 0.824 62.141 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 63.634 62.300 -0.010 0.000 1.048 455 V CB -0.485 31.264 31.823 -0.123 0.000 0.666 455 V HN 0.344 nan 8.190 nan 0.000 0.456 456 L N 0.905 122.121 121.223 -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 1.900 56.736 54.840 -0.008 0.000 0.752 456 L CB -0.891 41.165 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 1.822 177.341 175.510 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 -0.611 118.705 119.300 0.026 0.000 2.432 458 C HA 0.139 4.599 4.460 0.000 0.000 0.280 458 C C 1.850 176.856 174.990 0.027 0.000 1.353 458 C CA 0.884 59.925 59.018 0.038 0.000 1.766 458 C CB -1.024 26.767 27.740 0.087 0.000 1.924 458 C HN 0.656 nan 8.230 nan 0.000 0.509 459 G N -0.166 108.644 108.800 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 -0.246 174.658 174.900 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 0.754 120.954 120.200 -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 -0.597 55.789 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 2.879 123.051 120.200 -0.047 0.000 2.166 461 E HA 0.048 4.398 4.350 0.000 0.000 0.279 461 E C -1.459 175.101 176.600 -0.067 0.000 1.095 461 E CA -1.480 54.894 56.400 -0.042 0.000 0.888 461 E CB 0.742 30.427 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 1.327 178.599 177.300 -0.047 0.000 1.150 462 P CA 1.311 64.373 63.100 -0.063 0.000 0.837 462 P CB 0.235 31.912 31.700 -0.037 0.000 0.786 463 S N -0.382 115.301 115.700 -0.029 0.000 2.382 463 S HA -0.097 4.373 4.470 0.000 0.000 0.228 463 S C 2.131 176.723 174.600 -0.013 0.000 1.027 463 S CA 1.413 59.603 58.200 -0.016 0.000 0.991 463 S CB -1.768 61.426 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 -0.084 4.036 4.120 0.000 0.000 0.243 464 V C 2.669 178.767 176.094 0.008 0.000 1.039 464 V CA 1.469 63.766 62.300 -0.005 0.000 1.016 464 V CB -0.836 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 2.732 178.845 176.094 0.031 0.000 1.051 465 V CA 2.026 64.304 62.300 -0.037 0.000 1.036 465 V CB -1.157 30.426 31.823 -0.400 0.000 0.654 465 V HN 0.549 nan 8.190 nan 0.000 0.451 466 A N 0.535 123.351 122.820 -0.006 0.000 1.877 466 A HA -0.303 4.017 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 2.367 54.416 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 -0.569 118.147 118.700 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 2.431 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 1.215 63.323 62.100 0.014 0.000 1.141 468 T CB -0.314 68.470 68.868 -0.140 0.000 0.868 468 T HN 0.040 nan 8.240 nan 0.000 0.444 469 V N 1.396 121.431 119.914 0.202 0.000 2.427 469 V HA -0.102 4.018 4.120 0.000 0.000 0.248 469 V C 2.294 178.513 176.094 0.207 0.000 1.051 469 V CA 1.427 63.889 62.300 0.270 0.000 1.048 469 V CB -0.464 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 57.429 56.287 0.076 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 -0.579 108.220 108.800 -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 -0.874 174.017 174.900 -0.015 0.000 1.390 472 G CA -0.364 44.649 45.100 -0.145 0.000 1.050 472 G HN 0.169 nan 8.290 nan 0.000 0.519 473 D N -1.713 118.689 120.400 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 1.917 42.711 40.800 -0.010 0.000 1.500 473 D HN 0.779 nan 8.370 nan 0.000 0.458 474 G N 2.031 110.876 108.800 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 0.721 175.682 174.900 0.103 0.000 1.271 474 G CA 0.488 45.633 45.100 0.076 0.000 1.003 474 G HN 0.562 nan 8.290 nan 0.000 0.549 475 N N 0.422 119.182 118.700 0.100 0.000 2.501 475 N HA 0.079 4.819 4.740 0.000 0.000 0.195 475 N C 0.406 175.997 175.510 0.134 0.000 1.213 475 N CA 0.427 53.533 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 1.130 121.461 120.300 0.051 0.000 2.496 476 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 476 Y C 0.920 176.887 175.900 0.111 0.000 1.080 476 Y CA -0.105 58.040 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 4.237 112.852 108.800 -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 44.117 45.100 -0.164 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 -0.221 175.526 175.900 -0.256 0.000 0.958 478 Y CA -1.292 56.594 58.100 -0.356 0.000 1.167 478 Y CB 1.542 39.746 38.460 -0.426 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 -0.714 0.000 2.402 479 N HA 0.149 4.889 4.740 0.000 0.000 0.252 479 N C 0.495 175.509 175.510 -0.827 0.000 1.118 479 N CA 0.667 53.383 53.050 -0.556 0.000 0.945 479 N CB 1.504 39.764 38.487 -0.379 0.000 1.147 479 N HN 0.933 nan 8.380 nan 0.000 0.495 480 A N 3.706 126.231 122.820 -0.491 0.000 2.066 480 A HA 0.016 4.336 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 1.432 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 2.306 179.804 177.584 -0.143 0.000 1.187 481 A CA 2.159 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 -4.447 109.991 114.554 -0.193 0.000 3.086 482 T HA 0.284 4.634 4.350 0.000 0.000 0.250 482 T C 0.395 174.977 174.700 -0.195 0.000 1.074 482 T CA 0.841 62.844 62.100 -0.161 0.000 0.988 482 T CB 0.102 68.887 68.868 -0.138 0.000 0.988 482 T HN 0.388 nan 8.240 nan 0.000 0.530 483 E N 0.722 120.727 120.200 -0.325 0.000 2.513 483 E HA -0.132 4.218 4.350 0.000 0.000 0.257 483 E C -0.741 175.670 176.600 -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 28.475 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 -0.491 175.903 176.600 -0.345 0.000 0.885 484 E CA -0.767 55.478 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 0.059 120.330 120.300 -0.049 0.000 2.316 485 Y HA 0.616 5.166 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 0.518 58.550 58.100 -0.113 0.000 1.311 485 Y CB 1.723 40.156 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 -1.844 173.071 174.900 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 1.256 120.004 118.700 0.080 0.000 2.399 487 N HA 0.092 4.832 4.740 0.000 0.000 0.259 487 N C 1.868 177.389 175.510 0.019 0.000 1.160 487 N CA -0.475 52.618 53.050 0.071 0.000 0.946 487 N CB 0.657 39.190 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 1.792 178.087 176.300 -0.007 0.000 1.071 488 M CA 1.515 56.805 55.300 -0.016 0.000 1.096 488 M CB -0.725 31.869 32.600 -0.011 0.000 1.330 488 M HN 0.589 nan 8.290 nan 0.000 0.403 489 I N -0.103 120.472 120.570 0.008 0.000 2.315 489 I HA -0.269 3.901 4.170 0.000 0.000 0.248 489 I C 1.716 177.835 176.117 0.004 0.000 1.117 489 I CA 1.046 62.350 61.300 0.007 0.000 1.404 489 I CB -0.630 37.378 38.000 0.013 0.000 1.071 489 I HN 0.238 nan 8.210 nan 0.000 0.419 490 D N 0.706 121.111 120.400 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 -0.857 118.737 119.600 -0.011 0.000 2.618 491 M HA 0.149 4.629 4.480 0.000 0.000 0.240 491 M C 1.061 177.345 176.300 -0.028 0.000 1.123 491 M CA 0.540 55.825 55.300 -0.026 0.000 1.060 491 M CB 0.559 33.132 32.600 -0.046 0.000 1.535 491 M HN 0.067 nan 8.290 nan 0.000 0.507 492 G N 2.038 110.827 108.800 -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 0.024 174.911 174.900 -0.021 0.000 0.989 492 G CA -0.304 44.785 45.100 -0.018 0.000 0.682 492 G HN 0.510 nan 8.290 nan 0.000 0.522 493 I N 1.459 122.014 120.570 -0.025 0.000 2.276 493 I HA 0.431 4.601 4.170 0.000 0.000 0.290 493 I C 0.585 176.693 176.117 -0.015 0.000 1.109 493 I CA -0.387 60.897 61.300 -0.027 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 4.697 125.914 121.223 -0.010 0.000 2.319 494 L HA 0.671 5.011 4.340 0.000 0.000 0.267 494 L C -0.783 176.086 176.870 -0.003 0.000 1.011 494 L CA -0.871 53.966 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 0.710 121.110 120.400 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 -1.294 52.707 54.000 0.002 0.000 0.888 495 D CB 2.701 43.504 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 -0.031 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 2.195 116.749 114.554 0.001 0.000 2.849 497 T HA -0.198 4.152 4.350 0.000 0.000 0.270 497 T C 1.583 176.282 174.700 -0.000 0.000 1.066 497 T CA 1.188 63.289 62.100 0.001 0.000 1.130 497 T CB -0.221 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 1.156 121.556 120.400 -0.001 0.000 2.002 498 K HA -0.107 4.213 4.320 0.000 0.000 0.209 498 K C 2.475 179.081 176.600 0.010 0.000 1.048 498 K CA 1.668 57.956 56.287 0.001 0.000 0.930 498 K CB -0.345 32.154 32.500 -0.002 0.000 0.714 498 K HN 0.360 nan 8.250 nan 0.000 0.438 499 V N -0.896 119.024 119.914 0.011 0.000 2.490 499 V HA -0.164 3.957 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 2.217 64.530 62.300 0.022 0.000 1.064 499 V CB -1.008 30.824 31.823 0.014 0.000 0.670 499 V HN 0.259 nan 8.190 nan 0.000 0.461 500 T N 1.970 116.534 114.554 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 2.278 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 1.290 121.789 120.500 -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 1.532 57.621 56.100 -0.019 0.000 0.980 501 R CB -0.573 29.711 30.300 -0.028 0.000 0.875 501 R HN 0.119 nan 8.270 nan 0.000 0.445 502 S N 1.165 116.860 115.700 -0.008 0.000 2.368 502 S HA -0.031 4.439 4.470 0.000 0.000 0.224 502 S C 2.191 176.855 174.600 0.106 0.000 1.029 502 S CA 1.038 59.246 58.200 0.014 0.000 0.988 502 S CB -0.225 63.045 63.200 0.116 0.000 0.838 502 S HN 0.573 nan 8.310 nan 0.000 0.462 503 A N 1.228 124.107 122.820 0.099 0.000 1.902 503 A HA -0.032 4.288 4.320 0.000 0.000 0.217 503 A C 2.128 179.759 177.584 0.079 0.000 1.181 503 A CA 1.295 53.397 52.037 0.107 0.000 0.623 503 A CB -0.629 18.410 19.000 0.065 0.000 0.818 503 A HN 0.414 nan 8.150 nan 0.000 0.443 504 L N -0.364 120.879 121.223 0.033 0.000 2.044 504 L HA -0.141 4.199 4.340 0.000 0.000 0.205 504 L C 2.515 179.380 176.870 -0.007 0.000 1.075 504 L CA 2.143 56.991 54.840 0.013 0.000 0.747 504 L CB -0.613 41.445 42.059 -0.001 0.000 0.903 504 L HN 0.484 nan 8.230 nan 0.000 0.435 505 Q N -1.696 118.065 119.800 -0.065 0.000 2.084 505 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 505 Q C 2.129 178.054 176.000 -0.125 0.000 0.978 505 Q CA 2.006 57.723 55.803 -0.144 0.000 0.844 505 Q CB -0.315 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 0.067 120.367 120.300 0.001 0.000 2.314 506 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 506 Y C 2.311 178.212 175.900 0.002 0.000 1.129 506 Y CA 0.814 58.914 58.100 0.001 0.000 1.201 506 Y CB -0.575 37.885 38.460 -0.000 0.000 0.999 506 Y HN 0.131 nan 8.280 nan 0.000 0.541 507 A N -0.132 122.778 122.820 0.151 0.000 1.898 507 A HA -0.074 4.246 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 1.723 53.812 52.037 0.088 0.000 0.620 507 A CB -1.121 17.917 19.000 0.062 0.000 0.819 507 A HN 0.357 nan 8.150 nan 0.000 0.442 508 A N 0.235 123.080 122.820 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 2.099 54.150 52.037 0.023 0.000 0.635 508 A CB -0.798 18.205 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 1.739 176.372 174.600 0.054 0.000 1.031 509 S CA 1.353 59.581 58.200 0.046 0.000 0.982 509 S CB -0.959 62.281 63.200 0.067 0.000 0.853 509 S HN 0.224 nan 8.310 nan 0.000 0.458 510 V N 2.688 122.645 119.914 0.071 0.000 2.427 510 V HA -0.060 4.060 4.120 0.000 0.000 0.248 510 V C 3.126 179.243 176.094 0.037 0.000 1.051 510 V CA 1.584 63.915 62.300 0.053 0.000 1.048 510 V CB -1.464 30.390 31.823 0.053 0.000 0.666 510 V HN 0.667 nan 8.190 nan 0.000 0.456 511 A N 0.546 123.388 122.820 0.037 0.000 1.930 511 A HA -0.050 4.270 4.320 0.000 0.000 0.217 511 A C 2.408 180.006 177.584 0.023 0.000 1.175 511 A CA 1.778 53.831 52.037 0.028 0.000 0.627 511 A CB -1.093 17.923 19.000 0.026 0.000 0.815 511 A HN 0.517 nan 8.150 nan 0.000 0.443 512 G N -0.122 108.692 108.800 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 1.549 176.461 174.900 0.020 0.000 1.146 512 G CA 1.018 46.130 45.100 0.019 0.000 0.769 512 G HN 0.432 nan 8.290 nan 0.000 0.547 513 L N -0.220 121.016 121.223 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 1.825 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 -0.485 120.096 120.570 0.018 0.000 2.493 515 I HA -0.183 3.987 4.170 0.000 0.000 0.254 515 I C 1.647 177.775 176.117 0.018 0.000 1.160 515 I CA 1.032 62.342 61.300 0.017 0.000 1.445 515 I CB -0.378 37.631 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 0.018 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 62.402 62.100 0.020 0.000 1.034 516 T CB -0.182 68.697 68.868 0.018 0.000 0.968 516 T HN 0.169 nan 8.240 nan 0.000 0.526 517 T N 2.783 117.349 114.554 0.021 0.000 2.834 517 T HA 0.126 4.476 4.350 0.000 0.000 0.298 517 T C 0.845 175.559 174.700 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 0.589 120.808 120.200 0.031 0.000 2.539 518 E HA 0.195 4.545 4.350 0.000 0.000 0.215 518 E C -0.161 176.467 176.600 0.046 0.000 0.965 518 E CA 0.003 56.439 56.400 0.061 0.000 1.019 518 E CB 0.693 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 0.439 119.712 119.300 -0.045 0.000 3.090 519 C HA 0.639 5.099 4.460 0.000 0.000 0.347 519 C C -1.529 173.367 174.990 -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 -0.305 0.000 1.692 519 C HN 0.120 nan 8.230 nan 0.000 0.506 520 M N 5.147 124.646 119.600 -0.168 0.000 2.327 520 M HA 0.640 5.120 4.480 0.000 0.000 0.298 520 M C -1.060 175.300 176.300 0.101 0.000 1.065 520 M CA -0.571 54.749 55.300 0.035 0.000 0.916 520 M CB 2.141 34.878 32.600 0.228 0.000 1.630 520 M HN 0.417 nan 8.290 nan 0.000 0.442 521 V N 1.769 121.706 119.914 0.039 0.000 2.656 521 V HA 0.805 4.925 4.120 0.000 0.000 0.307 521 V C -0.400 175.630 176.094 -0.106 0.000 1.051 521 V CA -0.390 61.910 62.300 0.001 0.000 0.893 521 V CB 2.255 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 0.294 4.644 4.350 0.000 0.000 0.311 522 T C -1.182 173.408 174.700 -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 -0.015 176.232 176.300 -0.088 0.000 1.146 523 D CA -0.158 53.789 54.000 -0.089 0.000 0.877 523 D CB 0.926 41.683 40.800 -0.072 0.000 1.176 523 D HN 0.219 nan 8.370 nan 0.000 0.461 524 L N 5.421 126.619 121.223 -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 -0.613 54.219 54.840 -0.014 0.000 0.858 524 L CB 0.720 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 1.163 64.260 63.100 -0.005 0.000 0.814 525 P CB 0.173 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