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_K 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 1.114 123.935 122.820 0.001 0.000 2.540 3 A HA 0.507 4.827 4.320 0.000 0.000 0.239 3 A C 0.288 177.875 177.584 0.005 0.000 1.061 3 A CA 0.443 52.485 52.037 0.008 0.000 0.758 3 A CB -0.165 18.843 19.000 0.013 0.000 0.991 3 A HN 0.610 nan 8.150 nan 0.000 0.502 4 K N 1.282 121.690 120.400 0.013 0.000 2.211 4 K HA 0.493 4.813 4.320 0.000 0.000 0.237 4 K C -1.085 175.542 176.600 0.045 0.000 1.002 4 K CA -0.697 55.596 56.287 0.011 0.000 0.885 4 K CB 1.295 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 -0.586 53.522 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 3.793 123.815 119.914 0.180 0.000 2.540 6 V HA 0.515 4.635 4.120 0.000 0.000 0.302 6 V C -0.058 175.990 176.094 -0.076 0.000 1.035 6 V CA -0.781 61.544 62.300 0.042 0.000 0.873 6 V CB 1.998 33.806 31.823 -0.025 0.000 0.992 6 V HN 0.390 nan 8.190 nan 0.000 0.428 7 K N 3.463 123.693 120.400 -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 -0.320 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 0.209 120.116 119.950 -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 40.480 39.000 -0.023 0.000 1.227 8 F HN 0.813 nan 8.300 nan 0.000 0.478 9 G N 1.744 110.647 108.800 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 1.039 46.191 45.100 0.086 0.000 0.990 9 G HN 0.825 nan 8.290 nan 0.000 0.545 10 N N 1.049 119.763 118.700 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 2.407 55.458 53.050 0.002 0.000 0.857 10 N CB -0.348 38.141 38.487 0.003 0.000 1.013 10 N HN 0.597 nan 8.380 nan 0.000 0.426 11 D N 0.158 120.542 120.400 -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 1.442 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 1.366 53.318 52.037 -0.141 0.000 0.656 12 A CB -0.818 18.116 19.000 -0.110 0.000 0.821 12 A HN 0.287 nan 8.150 nan 0.000 0.449 13 G N 0.202 108.982 108.800 -0.033 0.000 2.408 13 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 13 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 13 G C 1.607 176.500 174.900 -0.011 0.000 1.150 13 G CA 1.796 46.889 45.100 -0.011 0.000 0.776 13 G HN 0.870 nan 8.290 nan 0.000 0.542 14 V N -1.111 118.789 119.914 -0.023 0.000 2.358 14 V HA -0.033 4.087 4.120 0.000 0.000 0.246 14 V C 2.520 178.608 176.094 -0.010 0.000 1.047 14 V CA 1.934 64.224 62.300 -0.017 0.000 1.035 14 V CB -0.555 31.254 31.823 -0.024 0.000 0.658 14 V HN 0.048 nan 8.190 nan 0.000 0.452 15 K N 0.080 120.466 120.400 -0.022 0.000 2.097 15 K HA 0.027 4.347 4.320 0.000 0.000 0.206 15 K C 2.181 178.809 176.600 0.047 0.000 1.049 15 K CA 1.957 58.253 56.287 0.016 0.000 0.933 15 K CB -0.553 31.952 32.500 0.009 0.000 0.717 15 K HN 0.554 nan 8.250 nan 0.000 0.442 16 M N -0.077 119.544 119.600 0.036 0.000 2.156 16 M HA -0.137 4.343 4.480 0.000 0.000 0.264 16 M C 2.131 178.447 176.300 0.027 0.000 1.067 16 M CA 0.967 56.291 55.300 0.040 0.000 1.131 16 M CB -0.285 32.334 32.600 0.032 0.000 1.368 16 M HN 0.000 nan 8.290 nan 0.000 0.416 17 L N 0.651 121.885 121.223 0.018 0.000 2.046 17 L HA -0.177 4.163 4.340 0.000 0.000 0.208 17 L C 2.390 179.269 176.870 0.016 0.000 1.077 17 L CA 1.900 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 1.025 109.841 108.800 0.027 0.000 2.418 19 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 19 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 19 G C 1.560 176.471 174.900 0.018 0.000 1.158 19 G CA 1.166 46.281 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 1.032 119.739 118.700 0.012 0.000 2.188 21 N HA -0.058 4.682 4.740 0.000 0.000 0.184 21 N C 1.791 177.306 175.510 0.009 0.000 1.018 21 N CA 1.696 54.752 53.050 0.010 0.000 0.858 21 N CB -0.569 37.924 38.487 0.010 0.000 0.989 21 N HN 0.490 nan 8.380 nan 0.000 0.426 22 V N 1.421 121.340 119.914 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 2.515 179.387 176.870 0.004 0.000 1.073 23 L CA 1.970 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 -0.293 122.531 122.820 0.006 0.000 1.883 24 A HA -0.256 4.064 4.320 0.000 0.000 0.217 24 A C 1.906 179.494 177.584 0.006 0.000 1.186 24 A CA 2.090 54.131 52.037 0.007 0.000 0.624 24 A CB -0.927 18.078 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 1.582 55.585 54.000 0.005 0.000 0.829 25 D CB -0.431 40.372 40.800 0.005 0.000 0.961 25 D HN 0.430 nan 8.370 nan 0.000 0.460 26 A N 0.277 123.099 122.820 0.003 0.000 1.930 26 A HA -0.109 4.211 4.320 0.000 0.000 0.217 26 A C 2.446 180.030 177.584 0.001 0.000 1.175 26 A CA 1.140 53.178 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 1.196 121.112 119.914 0.002 0.000 2.346 27 V HA -0.228 3.892 4.120 0.000 0.000 0.244 27 V C 2.484 178.580 176.094 0.003 0.000 1.037 27 V CA 2.109 64.410 62.300 0.002 0.000 1.029 27 V CB -0.709 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 1.706 122.109 120.400 0.005 0.000 2.360 28 K HA -0.119 4.201 4.320 0.000 0.000 0.201 28 K C 1.790 178.393 176.600 0.005 0.000 1.046 28 K CA 1.751 58.041 56.287 0.006 0.000 0.945 28 K CB -0.723 31.781 32.500 0.007 0.000 0.750 28 K HN 0.499 nan 8.250 nan 0.000 0.464 29 V N -0.172 119.744 119.914 0.003 0.000 3.078 29 V HA -0.100 4.020 4.120 0.000 0.000 0.265 29 V C 1.840 177.935 176.094 0.002 0.000 1.122 29 V CA 1.568 63.869 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 -0.080 68.788 68.868 0.001 0.000 1.029 30 T HN 0.338 nan 8.240 nan 0.000 0.564 31 L N 2.379 123.605 121.223 0.005 0.000 2.305 31 L HA 0.671 5.011 4.340 0.000 0.000 0.281 31 L C 0.675 177.549 176.870 0.007 0.000 1.085 31 L CA 1.296 56.140 54.840 0.007 0.000 0.813 31 L CB -0.002 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 4.747 113.550 108.800 0.005 0.000 2.757 32 G HA2 -0.165 3.795 3.960 0.000 0.000 0.638 32 G HA3 -0.165 3.795 3.960 0.000 0.000 0.638 32 G C -1.960 172.937 174.900 -0.004 0.000 1.344 32 G CA -0.268 44.833 45.100 0.002 0.000 0.855 32 G HN 0.608 nan 8.290 nan 0.000 0.537 33 P HA 0.034 nan 4.420 nan 0.000 0.223 33 P C 0.804 178.096 177.300 -0.015 0.000 1.151 33 P CA 1.132 64.221 63.100 -0.018 0.000 0.787 33 P CB 0.141 31.821 31.700 -0.034 0.000 0.788 34 K N 0.491 120.886 120.400 -0.008 0.000 2.681 34 K HA 0.275 4.595 4.320 0.000 0.000 0.211 34 K C 0.913 177.513 176.600 0.000 0.000 1.075 34 K CA -0.259 56.026 56.287 -0.003 0.000 1.141 34 K CB 0.259 32.761 32.500 0.004 0.000 0.896 34 K HN 0.042 nan 8.250 nan 0.000 0.470 35 G N 1.575 110.374 108.800 -0.001 0.000 2.398 35 G HA2 0.075 4.035 3.960 0.000 0.000 0.246 35 G HA3 0.075 4.035 3.960 0.000 0.000 0.246 35 G C 0.203 175.103 174.900 -0.001 0.000 1.289 35 G CA -0.372 44.728 45.100 0.000 0.000 0.869 35 G HN 0.072 nan 8.290 nan 0.000 0.543 36 R N 1.512 122.012 120.500 -0.000 0.000 2.577 36 R HA 0.166 4.506 4.340 0.000 0.000 0.269 36 R C 0.110 176.409 176.300 -0.003 0.000 1.084 36 R CA -0.553 55.546 56.100 -0.001 0.000 1.163 36 R CB 0.406 30.705 30.300 -0.001 0.000 1.100 36 R HN 0.623 nan 8.270 nan 0.000 0.547 37 N N -0.904 117.794 118.700 -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 0.291 4.411 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 1.864 33.685 31.823 -0.004 0.000 0.998 38 V HN 0.328 nan 8.190 nan 0.000 0.423 39 V N 6.427 126.337 119.914 -0.007 0.000 2.406 39 V HA 0.417 4.537 4.120 0.000 0.000 0.272 39 V C -0.102 175.988 176.094 -0.007 0.000 1.043 39 V CA -0.336 61.959 62.300 -0.008 0.000 0.915 39 V CB 1.208 33.026 31.823 -0.009 0.000 0.988 39 V HN 0.620 nan 8.190 nan 0.000 0.466 40 L N 3.876 125.094 121.223 -0.008 0.000 2.277 40 L HA 0.433 4.773 4.340 0.000 0.000 0.284 40 L C 0.004 176.871 176.870 -0.006 0.000 1.028 40 L CA -0.622 54.215 54.840 -0.006 0.000 0.835 40 L CB 1.247 43.302 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 2.439 122.840 120.400 0.002 0.000 2.270 42 K HA 0.106 4.426 4.320 0.000 0.000 0.276 42 K C 1.177 177.802 176.600 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 -0.131 4.339 4.470 0.000 0.000 0.229 43 S C 0.332 175.048 174.600 0.194 0.000 1.030 43 S CA 1.062 59.322 58.200 0.099 0.000 1.002 43 S CB -0.115 63.136 63.200 0.085 0.000 0.829 43 S HN 0.547 nan 8.310 nan 0.000 0.467 44 F N 0.360 120.307 119.950 -0.006 0.000 2.573 44 F HA 0.578 5.105 4.527 -0.000 0.000 0.316 44 F C 0.260 176.057 175.800 -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 2.808 111.255 108.800 -0.589 0.000 2.512 45 G HA2 0.380 4.340 3.960 0.000 0.000 0.210 45 G HA3 0.380 4.340 3.960 0.000 0.000 0.210 45 G C -1.031 173.736 174.900 -0.223 0.000 1.295 45 G CA -0.374 44.427 45.100 -0.498 0.000 0.934 45 G HN 1.526 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 -1.492 176.053 177.584 -0.066 0.000 1.095 46 A CA -0.240 51.738 52.037 -0.098 0.000 0.791 46 A CB -0.157 18.794 19.000 -0.082 0.000 1.029 46 A HN 0.654 nan 8.150 nan 0.000 0.489 47 P HA 0.189 nan 4.420 nan 0.000 0.269 47 P C -0.119 177.166 177.300 -0.026 0.000 1.215 47 P CA 0.149 63.232 63.100 -0.029 0.000 0.780 47 P CB 0.409 32.096 31.700 -0.023 0.000 0.898 48 T N 2.878 117.421 114.554 -0.018 0.000 2.869 48 T HA 0.338 4.688 4.350 0.000 0.000 0.295 48 T C 0.225 174.916 174.700 -0.015 0.000 0.987 48 T CA -0.030 62.061 62.100 -0.016 0.000 1.109 48 T CB 0.044 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 0.405 4.575 4.170 0.000 0.000 0.289 49 I C 0.562 176.672 176.117 -0.011 0.000 0.994 49 I CA -0.638 60.654 61.300 -0.013 0.000 1.158 49 I CB 0.871 38.863 38.000 -0.014 0.000 1.315 49 I HN 0.734 nan 8.210 nan 0.000 0.451 50 T N 2.283 116.831 114.554 -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 -0.351 120.046 120.400 -0.005 0.000 2.483 51 K HA 0.229 4.549 4.320 0.000 0.000 0.206 51 K C -0.558 176.041 176.600 -0.002 0.000 1.086 51 K CA -0.366 55.919 56.287 -0.004 0.000 1.052 51 K CB 0.614 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 0.304 120.703 120.400 -0.003 0.000 2.313 52 D HA 0.133 4.773 4.640 0.000 0.000 0.239 52 D C 1.123 177.423 176.300 -0.001 0.000 1.142 52 D CA -0.149 53.851 54.000 -0.001 0.000 0.847 52 D CB 1.450 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 2.574 111.375 108.800 0.001 0.000 2.440 53 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 53 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 53 G C 1.545 176.443 174.900 -0.002 0.000 1.154 53 G CA 0.937 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 1.329 121.242 119.914 -0.001 0.000 2.287 54 V HA -0.224 3.896 4.120 0.000 0.000 0.248 54 V C 3.074 179.163 176.094 -0.009 0.000 1.053 54 V CA 2.292 64.589 62.300 -0.005 0.000 1.027 54 V CB -0.904 30.919 31.823 -0.001 0.000 0.646 54 V HN 0.365 nan 8.190 nan 0.000 0.447 55 S N -0.023 115.671 115.700 -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 59.731 58.200 -0.011 0.000 1.002 55 S CB -0.273 62.920 63.200 -0.011 0.000 0.829 55 S HN 0.420 nan 8.310 nan 0.000 0.467 56 V N 1.948 121.858 119.914 -0.008 0.000 2.323 56 V HA -0.134 3.986 4.120 0.000 0.000 0.244 56 V C 2.699 178.789 176.094 -0.007 0.000 1.041 56 V CA 1.563 63.859 62.300 -0.006 0.000 1.025 56 V CB -1.296 30.524 31.823 -0.004 0.000 0.656 56 V HN 0.531 nan 8.190 nan 0.000 0.451 57 A N 0.252 123.068 122.820 -0.008 0.000 1.908 57 A HA -0.269 4.051 4.320 0.000 0.000 0.218 57 A C 2.340 179.917 177.584 -0.012 0.000 1.181 57 A CA 2.031 54.063 52.037 -0.009 0.000 0.627 57 A CB -0.566 18.427 19.000 -0.011 0.000 0.818 57 A HN 0.534 nan 8.150 nan 0.000 0.445 58 R N -0.435 120.057 120.500 -0.014 0.000 2.159 58 R HA -0.107 4.233 4.340 0.000 0.000 0.237 58 R C 1.504 177.795 176.300 -0.015 0.000 1.131 58 R CA 1.299 57.389 56.100 -0.017 0.000 0.982 58 R CB -0.176 30.113 30.300 -0.019 0.000 0.868 58 R HN 0.512 nan 8.270 nan 0.000 0.453 59 E N 0.304 120.497 120.200 -0.012 0.000 2.435 59 E HA 0.012 4.362 4.350 0.000 0.000 0.195 59 E C 0.393 176.988 176.600 -0.008 0.000 1.029 59 E CA 0.248 56.642 56.400 -0.009 0.000 0.865 59 E CB 0.250 29.946 29.700 -0.007 0.000 0.833 59 E HN 0.175 nan 8.360 nan 0.000 0.510 60 I N 2.198 122.763 120.570 -0.008 0.000 2.505 60 I HA 0.107 4.277 4.170 0.000 0.000 0.287 60 I C 0.348 176.460 176.117 -0.008 0.000 1.104 60 I CA 0.354 61.650 61.300 -0.006 0.000 1.387 60 I CB -0.130 37.867 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 56.793 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 0.887 121.301 120.400 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 1.393 57.571 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 1.441 121.381 119.950 -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 38.593 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 1.257 57.712 56.400 0.091 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 0.703 119.418 118.700 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 -0.880 118.715 119.600 -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 1.697 56.993 55.300 -0.008 0.000 1.114 69 M CB -0.581 32.016 32.600 -0.005 0.000 1.361 69 M HN 0.297 nan 8.290 nan 0.000 0.408 70 G N -0.191 108.629 108.800 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 1.722 53.763 52.037 0.006 0.000 0.627 71 A CB -0.249 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 -0.734 119.063 119.800 -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 56.844 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 2.186 178.488 176.300 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 -2.344 117.573 119.914 0.005 0.000 2.970 74 V HA -0.079 4.041 4.120 0.000 0.000 0.260 74 V C 2.098 178.190 176.094 -0.004 0.000 1.100 74 V CA 1.187 63.490 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 0.562 120.955 120.400 -0.010 0.000 2.362 75 K HA -0.096 4.224 4.320 0.000 0.000 0.200 75 K C 2.007 178.587 176.600 -0.035 0.000 1.046 75 K CA 1.001 57.276 56.287 -0.019 0.000 0.952 75 K CB -0.118 32.371 32.500 -0.019 0.000 0.753 75 K HN 0.541 nan 8.250 nan 0.000 0.466 76 E N 0.384 120.564 120.200 -0.034 0.000 2.208 76 E HA -0.086 4.264 4.350 0.000 0.000 0.193 76 E C 1.969 178.515 176.600 -0.090 0.000 0.988 76 E CA 0.492 56.858 56.400 -0.056 0.000 0.828 76 E CB 0.061 29.740 29.700 -0.035 0.000 0.763 76 E HN 0.058 nan 8.360 nan 0.000 0.478 77 V N 1.504 121.387 119.914 -0.051 0.000 2.270 77 V HA -0.241 3.879 4.120 0.000 0.000 0.245 77 V C 2.501 178.539 176.094 -0.094 0.000 1.043 77 V CA 1.863 64.137 62.300 -0.044 0.000 1.014 77 V CB -0.966 30.868 31.823 0.019 0.000 0.645 77 V HN 0.226 nan 8.190 nan 0.000 0.447 78 A N 1.109 123.894 122.820 -0.060 0.000 1.883 78 A HA -0.238 4.082 4.320 0.000 0.000 0.217 78 A C 2.566 180.095 177.584 -0.092 0.000 1.186 78 A CA 2.666 54.670 52.037 -0.055 0.000 0.624 78 A CB -0.955 18.027 19.000 -0.030 0.000 0.822 78 A HN 0.692 nan 8.150 nan 0.000 0.444 79 S N -0.021 115.616 115.700 -0.104 0.000 2.368 79 S HA -0.191 4.279 4.470 0.000 0.000 0.225 79 S C 1.867 176.352 174.600 -0.192 0.000 1.030 79 S CA 1.548 59.681 58.200 -0.113 0.000 0.999 79 S CB -0.366 62.780 63.200 -0.090 0.000 0.844 79 S HN 0.611 nan 8.310 nan 0.000 0.459 80 K N 1.616 121.815 120.400 -0.335 0.000 2.057 80 K HA 0.159 4.479 4.320 0.000 0.000 0.206 80 K C 2.576 178.760 176.600 -0.693 0.000 1.050 80 K CA 1.084 56.989 56.287 -0.638 0.000 0.935 80 K CB -0.509 31.334 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 1.484 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 -0.502 118.151 118.700 -0.079 0.000 2.188 82 N HA -0.160 4.580 4.740 0.000 0.000 0.184 82 N C 0.728 176.223 175.510 -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 0.295 120.658 120.400 -0.062 0.000 2.224 83 D HA -0.001 4.639 4.640 0.000 0.000 0.205 83 D C 1.556 177.844 176.300 -0.020 0.000 0.965 83 D CA 0.593 54.568 54.000 -0.042 0.000 0.852 83 D CB -0.002 40.756 40.800 -0.071 0.000 0.947 83 D HN 0.365 nan 8.370 nan 0.000 0.494 84 A N 0.724 123.547 122.820 0.005 0.000 1.878 84 A HA 0.335 4.655 4.320 0.000 0.000 0.215 84 A C 2.143 179.747 177.584 0.033 0.000 1.310 84 A CA 1.260 53.340 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 -1.951 120.896 122.820 0.045 0.000 2.016 85 A HA 0.379 4.699 4.320 0.000 0.000 0.217 85 A C 1.968 179.525 177.584 -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 -3.087 117.308 120.400 -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 1.224 55.230 54.000 0.011 0.000 0.752 87 D CB 0.157 40.959 40.800 0.003 0.000 1.290 87 D HN 1.438 nan 8.370 nan 0.000 0.420 88 G N 0.515 109.326 108.800 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 1.008 175.924 174.900 0.026 0.000 1.000 88 G CA 1.373 46.487 45.100 0.023 0.000 0.693 88 G HN 0.969 nan 8.290 nan 0.000 0.515 89 T N -2.898 111.667 114.554 0.019 0.000 2.746 89 T HA -0.105 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 2.568 64.674 62.100 0.011 0.000 1.142 89 T CB -0.565 68.304 68.868 0.002 0.000 0.866 89 T HN 0.342 nan 8.240 nan 0.000 0.444 90 T N 1.771 116.333 114.554 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 0.497 nan 8.240 nan 0.000 0.454 91 T N 1.928 116.493 114.554 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 -0.470 68.412 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 -0.106 4.214 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 1.956 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 -0.025 114.543 114.554 0.024 0.000 2.821 93 T HA -0.101 4.249 4.350 0.000 0.000 0.267 93 T C 1.954 176.664 174.700 0.018 0.000 1.046 93 T CA 1.741 63.852 62.100 0.018 0.000 1.139 93 T CB -0.625 68.249 68.868 0.011 0.000 0.871 93 T HN 0.635 nan 8.240 nan 0.000 0.454 94 V N -0.109 119.815 119.914 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 -1.019 30.813 31.823 0.014 0.000 0.692 94 V HN 0.400 nan 8.190 nan 0.000 0.468 95 L N 0.573 121.809 121.223 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 -0.328 122.509 122.820 0.028 0.000 1.865 96 A HA -0.310 4.010 4.320 0.000 0.000 0.217 96 A C 2.253 179.850 177.584 0.022 0.000 1.191 96 A CA 2.029 54.084 52.037 0.029 0.000 0.623 96 A CB -0.737 18.282 19.000 0.032 0.000 0.826 96 A HN 0.489 nan 8.150 nan 0.000 0.444 97 Q N -0.541 119.270 119.800 0.019 0.000 2.096 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 97 Q C 2.181 178.189 176.000 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 0.734 123.562 122.820 0.014 0.000 1.902 98 A HA -0.158 4.162 4.320 0.000 0.000 0.217 98 A C 1.979 179.570 177.584 0.013 0.000 1.181 98 A CA 1.424 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 -0.201 3.969 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 1.097 62.406 61.300 0.014 0.000 1.397 99 I CB -0.317 37.693 38.000 0.017 0.000 1.072 99 I HN 0.279 nan 8.210 nan 0.000 0.417 100 I N 0.361 120.940 120.570 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 1.389 62.698 61.300 0.015 0.000 1.385 100 I CB -0.559 37.451 38.000 0.016 0.000 1.064 100 I HN 0.216 nan 8.210 nan 0.000 0.414 101 T N 0.377 114.938 114.554 0.011 0.000 2.622 101 T HA -0.170 4.180 4.350 0.000 0.000 0.266 101 T C 1.798 176.504 174.700 0.009 0.000 1.047 101 T CA 1.362 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 57.224 56.400 0.008 0.000 0.828 102 E CB -0.708 28.996 29.700 0.008 0.000 0.763 102 E HN 0.581 nan 8.360 nan 0.000 0.478 103 G N 1.328 110.134 108.800 0.009 0.000 2.414 103 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 103 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 103 G C 1.716 176.622 174.900 0.010 0.000 1.188 103 G CA 0.306 45.412 45.100 0.010 0.000 0.783 103 G HN 0.172 nan 8.290 nan 0.000 0.537 104 L N -0.064 121.165 121.223 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 1.070 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 0.095 120.499 120.400 0.007 0.000 2.097 105 K HA -0.105 4.215 4.320 0.000 0.000 0.205 105 K C 2.234 178.837 176.600 0.005 0.000 1.050 105 K CA 1.248 57.538 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 0.761 123.584 122.820 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 1.071 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 -0.091 119.827 119.914 0.008 0.000 2.307 107 V HA -0.229 3.891 4.120 0.000 0.000 0.245 107 V C 3.022 179.120 176.094 0.008 0.000 1.045 107 V CA 1.883 64.188 62.300 0.009 0.000 1.024 107 V CB -1.195 30.635 31.823 0.011 0.000 0.651 107 V HN 0.581 nan 8.190 nan 0.000 0.449 108 A N -0.098 122.725 122.820 0.007 0.000 2.019 108 A HA -0.015 4.305 4.320 0.000 0.000 0.219 108 A C 2.262 179.848 177.584 0.004 0.000 1.164 108 A CA 1.725 53.765 52.037 0.005 0.000 0.644 108 A CB -0.543 18.459 19.000 0.003 0.000 0.805 108 A HN 0.581 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 1.425 53.464 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 1.729 nan 8.150 nan 0.000 0.467 110 G N -2.590 106.213 108.800 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 0.186 175.090 174.900 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 1.577 121.181 119.600 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 2.990 121.694 118.700 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 1.692 178.999 177.300 0.013 0.000 1.157 113 P CA 1.496 64.604 63.100 0.014 0.000 0.880 113 P CB 0.226 31.936 31.700 0.017 0.000 0.791 114 M N -1.036 118.572 119.600 0.013 0.000 2.117 114 M HA -0.134 4.346 4.480 0.000 0.000 0.262 114 M C 1.611 177.917 176.300 0.009 0.000 1.065 114 M CA 1.704 57.011 55.300 0.011 0.000 1.114 114 M CB -1.793 30.814 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 -0.233 40.571 40.800 0.006 0.000 0.961 115 D HN 0.307 nan 8.370 nan 0.000 0.460 116 L N 0.798 122.026 121.223 0.008 0.000 1.989 116 L HA -0.217 4.123 4.340 0.000 0.000 0.211 116 L C 2.574 179.448 176.870 0.008 0.000 1.071 116 L CA 1.374 56.218 54.840 0.008 0.000 0.749 116 L CB -0.434 41.630 42.059 0.009 0.000 0.890 116 L HN 0.017 nan 8.230 nan 0.000 0.431 117 K N 0.228 120.633 120.400 0.009 0.000 2.063 117 K HA -0.225 4.095 4.320 0.000 0.000 0.208 117 K C 2.313 178.917 176.600 0.006 0.000 1.048 117 K CA 1.500 57.792 56.287 0.009 0.000 0.928 117 K CB -0.047 32.459 32.500 0.010 0.000 0.713 117 K HN 0.177 nan 8.250 nan 0.000 0.442 118 R N -0.483 120.020 120.500 0.006 0.000 2.091 118 R HA -0.111 4.229 4.340 0.000 0.000 0.238 118 R C 2.461 178.763 176.300 0.003 0.000 1.136 118 R CA 1.470 57.573 56.100 0.004 0.000 0.959 118 R CB -0.508 29.794 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 1.451 176.353 174.900 0.003 0.000 1.158 119 G CA 0.544 45.646 45.100 0.003 0.000 0.771 119 G HN 0.167 nan 8.290 nan 0.000 0.545 120 I N 1.121 121.693 120.570 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 1.264 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 0.576 123.395 122.820 -0.002 0.000 1.930 123 A HA -0.085 4.235 4.320 0.000 0.000 0.217 123 A C 2.159 179.741 177.584 -0.004 0.000 1.175 123 A CA 1.464 53.500 52.037 -0.002 0.000 0.627 123 A CB -0.440 18.560 19.000 0.001 0.000 0.815 123 A HN 0.175 nan 8.150 nan 0.000 0.443 124 V N 0.594 120.503 119.914 -0.007 0.000 2.453 124 V HA -0.203 3.917 4.120 0.000 0.000 0.247 124 V C 2.961 179.045 176.094 -0.018 0.000 1.048 124 V CA 2.301 64.593 62.300 -0.013 0.000 1.049 124 V CB -1.387 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 -1.611 112.933 114.554 -0.017 0.000 2.777 125 T HA -0.133 4.217 4.350 0.000 0.000 0.266 125 T C 1.804 176.496 174.700 -0.013 0.000 1.040 125 T CA 1.630 63.719 62.100 -0.017 0.000 1.141 125 T CB -0.552 68.308 68.868 -0.015 0.000 0.868 125 T HN 0.250 nan 8.240 nan 0.000 0.444 126 V N 1.965 121.874 119.914 -0.008 0.000 2.548 126 V HA 0.055 4.175 4.120 0.000 0.000 0.249 126 V C 3.198 179.289 176.094 -0.005 0.000 1.055 126 V CA 1.252 63.548 62.300 -0.005 0.000 1.065 126 V CB -1.340 30.481 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 -0.243 119.663 119.914 -0.013 0.000 2.407 128 V HA -0.276 3.844 4.120 0.000 0.000 0.248 128 V C 2.138 178.225 176.094 -0.012 0.000 1.055 128 V CA 2.306 64.597 62.300 -0.016 0.000 1.049 128 V CB -1.344 30.462 31.823 -0.028 0.000 0.662 128 V HN 0.801 nan 8.190 nan 0.000 0.455 129 E N 1.046 121.240 120.200 -0.010 0.000 2.152 129 E HA -0.265 4.085 4.350 0.000 0.000 0.192 129 E C 2.061 178.660 176.600 -0.003 0.000 0.983 129 E CA 1.383 57.779 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 0.942 121.141 120.200 -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 0.472 56.873 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 -0.245 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 -0.125 120.274 120.400 -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 1.278 57.564 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 2.231 179.818 177.584 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 18.369 19.000 0.004 0.000 0.818 133 A HN 0.215 nan 8.150 nan 0.000 0.445 134 L N -0.408 120.819 121.223 0.008 0.000 2.395 134 L HA -0.002 4.338 4.340 0.000 0.000 0.218 134 L C 1.785 178.660 176.870 0.010 0.000 1.130 134 L CA 0.240 55.086 54.840 0.011 0.000 0.826 134 L CB -0.536 41.531 42.059 0.014 0.000 0.941 134 L HN 0.404 nan 8.230 nan 0.000 0.451 139 S N 0.941 116.638 115.700 -0.005 0.000 2.339 139 S HA 0.104 4.574 4.470 0.000 0.000 0.213 139 S C 0.390 174.987 174.600 -0.004 0.000 1.033 139 S CA 1.077 59.274 58.200 -0.004 0.000 0.950 139 S CB -0.421 62.777 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 0.283 4.923 4.640 0.000 0.000 0.240 140 D C 0.680 176.978 176.300 -0.002 0.000 1.169 140 D CA -0.127 53.872 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 0.204 115.902 115.700 -0.002 0.000 2.442 141 S HA -0.148 4.322 4.470 0.000 0.000 0.236 141 S C 1.498 176.096 174.600 -0.002 0.000 1.007 141 S CA 0.864 59.062 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 1.766 122.165 120.400 -0.001 0.000 2.002 142 K HA -0.008 4.312 4.320 0.000 0.000 0.209 142 K C 2.462 179.060 176.600 -0.002 0.000 1.048 142 K CA 1.350 57.636 56.287 -0.001 0.000 0.930 142 K CB -0.356 32.143 32.500 -0.001 0.000 0.714 142 K HN 0.322 nan 8.250 nan 0.000 0.438 143 A N 1.535 124.354 122.820 -0.002 0.000 1.898 143 A HA -0.104 4.216 4.320 0.000 0.000 0.216 143 A C 2.182 179.764 177.584 -0.004 0.000 1.181 143 A CA 1.177 53.212 52.037 -0.003 0.000 0.620 143 A CB -0.640 18.358 19.000 -0.003 0.000 0.819 143 A HN 0.184 nan 8.150 nan 0.000 0.442 144 I N -0.198 120.370 120.570 -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 1.172 62.469 61.300 -0.005 0.000 1.382 144 I CB -0.283 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 -0.286 122.532 122.820 -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 1.159 53.195 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 -0.275 119.524 119.800 -0.003 0.000 2.123 146 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 146 Q C 1.824 177.822 176.000 -0.003 0.000 0.966 146 Q CA 1.580 57.382 55.803 -0.003 0.000 0.845 146 Q CB -0.063 28.673 28.738 -0.003 0.000 0.907 146 Q HN 0.430 nan 8.270 nan 0.000 0.439 147 V N -0.100 119.812 119.914 -0.004 0.000 2.379 147 V HA -0.128 3.992 4.120 0.000 0.000 0.245 147 V C 2.254 178.347 176.094 -0.001 0.000 1.044 147 V CA 1.736 64.034 62.300 -0.004 0.000 1.036 147 V CB -0.961 30.858 31.823 -0.007 0.000 0.664 147 V HN 0.571 nan 8.190 nan 0.000 0.453 148 G N 0.688 109.488 108.800 -0.001 0.000 2.446 148 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 148 G HA3 -0.316 3.644 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 1.896 46.997 45.100 0.003 0.000 0.771 148 G HN 0.566 nan 8.290 nan 0.000 0.551 149 T N -0.019 114.536 114.554 0.001 0.000 2.708 149 T HA -0.040 4.310 4.350 0.000 0.000 0.266 149 T C 2.400 177.100 174.700 -0.000 0.000 1.037 149 T CA 1.204 63.304 62.100 0.000 0.000 1.146 149 T CB -0.352 68.515 68.868 -0.002 0.000 0.865 149 T HN 0.245 nan 8.240 nan 0.000 0.435 150 I N 1.696 122.266 120.570 -0.001 0.000 2.264 150 I HA -0.150 4.020 4.170 0.000 0.000 0.248 150 I C 2.625 178.743 176.117 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 37.607 38.000 -0.003 0.000 1.060 150 I HN 0.299 nan 8.210 nan 0.000 0.418 151 S N 0.401 116.105 115.700 0.006 0.000 2.489 151 S HA 0.104 4.574 4.470 0.000 0.000 0.228 151 S C 1.404 176.011 174.600 0.012 0.000 0.995 151 S CA 0.806 59.014 58.200 0.013 0.000 0.934 151 S CB 0.052 63.264 63.200 0.020 0.000 0.771 151 S HN 0.489 nan 8.310 nan 0.000 0.522 152 A N 1.323 124.147 122.820 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 0.187 118.887 118.700 -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 0.501 53.550 53.050 -0.003 0.000 0.707 153 N CB -1.377 37.108 38.487 -0.004 0.000 0.937 153 N HN 0.453 nan 8.380 nan 0.000 0.545 154 S N -2.086 113.611 115.700 -0.004 0.000 3.380 154 S HA -0.241 4.229 4.470 0.000 0.000 0.300 154 S C 0.016 174.614 174.600 -0.004 0.000 1.255 154 S CA 1.135 59.332 58.200 -0.005 0.000 0.963 154 S CB -0.681 62.515 63.200 -0.007 0.000 1.106 154 S HN 0.736 nan 8.310 nan 0.000 0.629 155 D N 1.650 122.049 120.400 -0.002 0.000 2.383 155 D HA 0.213 4.853 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 -0.147 4.203 4.350 0.000 0.000 0.195 156 E C 1.247 177.846 176.600 -0.001 0.000 0.991 156 E CA 0.919 57.318 56.400 -0.002 0.000 0.810 156 E CB 0.226 29.925 29.700 -0.002 0.000 0.742 156 E HN 0.533 nan 8.360 nan 0.000 0.466 157 T N 0.489 115.043 114.554 -0.001 0.000 2.652 157 T HA -0.142 4.208 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 1.471 121.386 119.914 0.001 0.000 2.343 158 V HA -0.099 4.021 4.120 0.000 0.000 0.247 158 V C 2.920 179.016 176.094 0.003 0.000 1.051 158 V CA 1.964 64.265 62.300 0.003 0.000 1.036 158 V CB -1.445 30.381 31.823 0.004 0.000 0.654 158 V HN 0.626 nan 8.190 nan 0.000 0.451 159 G N -0.640 108.162 108.800 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 1.099 46.200 45.100 0.001 0.000 0.760 159 G HN 0.496 nan 8.290 nan 0.000 0.557 160 K N -0.252 120.148 120.400 0.000 0.000 2.103 160 K HA 0.165 4.485 4.320 0.000 0.000 0.204 160 K C 2.489 179.090 176.600 0.001 0.000 1.052 160 K CA 0.393 56.680 56.287 0.000 0.000 0.945 160 K CB -0.203 32.297 32.500 -0.000 0.000 0.722 160 K HN 0.305 nan 8.250 nan 0.000 0.443 161 L N 0.818 122.041 121.223 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 1.186 56.027 54.840 0.002 0.000 0.747 161 L CB -0.331 41.729 42.059 0.002 0.000 0.896 161 L HN 0.222 nan 8.230 nan 0.000 0.432 162 I N -0.396 120.175 120.570 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 53.819 52.037 -0.001 0.000 0.623 163 A CB -0.571 18.429 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 0.712 57.113 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 1.329 124.149 122.820 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 -1.135 118.466 119.600 0.001 0.000 2.394 166 M HA -0.099 4.381 4.480 0.000 0.000 0.264 166 M C 1.624 177.924 176.300 -0.000 0.000 1.073 166 M CA 1.638 56.938 55.300 -0.000 0.000 1.111 166 M CB -0.380 32.218 32.600 -0.002 0.000 1.401 166 M HN 0.500 nan 8.290 nan 0.000 0.448 167 D N 0.524 120.924 120.400 -0.000 0.000 2.277 167 D HA -0.103 4.537 4.640 0.000 0.000 0.208 167 D C 1.973 178.273 176.300 0.001 0.000 0.962 167 D CA 0.937 54.937 54.000 0.000 0.000 0.865 167 D CB 0.287 41.087 40.800 -0.000 0.000 0.939 167 D HN 0.177 nan 8.370 nan 0.000 0.510 168 K N -0.398 120.002 120.400 0.001 0.000 2.067 168 K HA -0.021 4.299 4.320 0.000 0.000 0.203 168 K C 1.461 178.062 176.600 0.003 0.000 1.048 168 K CA 1.222 57.511 56.287 0.002 0.000 0.954 168 K CB 0.354 32.855 32.500 0.002 0.000 0.737 168 K HN 0.146 nan 8.250 nan 0.000 0.444 169 V N -2.109 117.807 119.914 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 31.481 31.823 0.006 0.000 0.971 169 V HN 0.376 nan 8.190 nan 0.000 0.434 170 G N 2.171 110.972 108.800 0.002 0.000 2.716 170 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 170 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 170 G C -0.171 174.729 174.900 0.000 0.000 1.337 170 G CA -0.214 44.887 45.100 0.001 0.000 0.829 170 G HN 0.984 nan 8.290 nan 0.000 0.599 171 K N -0.034 120.365 120.400 -0.002 0.000 3.233 171 K HA 0.463 4.783 4.320 0.000 0.000 0.283 171 K C 0.579 177.177 176.600 -0.003 0.000 1.209 171 K CA 0.660 56.944 56.287 -0.004 0.000 1.197 171 K CB 0.600 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 0.490 177.094 176.600 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 1.037 109.841 108.800 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 -0.071 174.833 174.900 0.007 0.000 1.216 173 G CA -0.090 45.015 45.100 0.009 0.000 0.854 173 G HN 0.051 nan 8.290 nan 0.000 0.572 174 V N 1.100 121.019 119.914 0.009 0.000 2.614 174 V HA 0.352 4.472 4.120 0.000 0.000 0.291 174 V C 0.429 176.525 176.094 0.003 0.000 1.049 174 V CA 0.173 62.475 62.300 0.004 0.000 1.038 174 V CB 0.591 32.417 31.823 0.005 0.000 0.980 174 V HN 0.459 nan 8.190 nan 0.000 0.481 175 I N 3.627 124.198 120.570 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 4.306 118.861 114.554 0.003 0.000 2.906 176 T HA 0.571 4.921 4.350 0.000 0.000 0.295 176 T C -0.606 174.095 174.700 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 2.315 122.231 119.914 0.002 0.000 2.435 177 V HA 0.537 4.657 4.120 0.000 0.000 0.290 177 V C -0.037 176.056 176.094 -0.001 0.000 1.030 177 V CA -0.671 61.630 62.300 0.002 0.000 0.881 177 V CB 1.392 33.218 31.823 0.003 0.000 0.983 177 V HN 0.860 nan 8.190 nan 0.000 0.445 178 E N 1.820 122.018 120.200 -0.002 0.000 2.393 178 E HA 0.453 4.803 4.350 0.000 0.000 0.265 178 E C -1.493 175.105 176.600 -0.004 0.000 0.941 178 E CA -1.036 55.362 56.400 -0.004 0.000 0.801 178 E CB 1.857 31.554 29.700 -0.005 0.000 1.313 178 E HN 0.710 nan 8.360 nan 0.000 0.435 179 D N 0.295 120.692 120.400 -0.004 0.000 2.345 179 D HA 0.305 4.945 4.640 0.000 0.000 0.247 179 D C 0.127 176.425 176.300 -0.004 0.000 1.108 179 D CA 0.119 54.117 54.000 -0.004 0.000 0.894 179 D CB 0.898 41.696 40.800 -0.005 0.000 1.203 179 D HN 0.440 nan 8.370 nan 0.000 0.430 180 G N 0.209 109.007 108.800 -0.003 0.000 2.599 180 G HA2 0.384 4.344 3.960 0.000 0.000 0.264 180 G HA3 0.384 4.344 3.960 0.000 0.000 0.264 180 G C -0.283 174.615 174.900 -0.003 0.000 1.200 180 G CA -0.588 44.511 45.100 -0.003 0.000 0.896 180 G HN 0.430 nan 8.290 nan 0.000 0.536 181 T N -0.078 114.475 114.554 -0.003 0.000 3.390 181 T HA 0.530 4.880 4.350 0.000 0.000 0.351 181 T C 0.480 175.178 174.700 -0.002 0.000 1.759 181 T CA 0.382 62.480 62.100 -0.003 0.000 1.561 181 T CB 0.424 69.291 68.868 -0.003 0.000 1.011 181 T HN 1.801 nan 8.240 nan 0.000 0.689 182 G N 2.965 111.763 108.800 -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 -0.089 174.810 174.900 -0.002 0.000 1.067 182 G CA -0.550 44.549 45.100 -0.002 0.000 1.251 182 G HN 0.805 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 1.635 56.474 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 -1.170 118.629 119.800 -0.001 0.000 0.611 184 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 184 Q C -1.177 174.823 176.000 -0.001 0.000 1.113 184 Q CA 1.338 57.140 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 0.556 nan 8.270 nan 0.000 0.297 185 D N 1.344 121.744 120.400 -0.001 0.000 2.505 185 D HA 0.306 4.946 4.640 0.000 0.000 0.250 185 D C -0.938 175.361 176.300 -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 42.156 40.800 -0.000 0.000 1.160 185 D HN 0.249 nan 8.370 nan 0.000 0.549 186 E N 0.795 120.994 120.200 -0.001 0.000 2.283 186 E HA 0.593 4.943 4.350 0.000 0.000 0.267 186 E C -0.827 175.773 176.600 -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 31.342 29.700 -0.001 0.000 1.106 186 E HN 0.175 nan 8.360 nan 0.000 0.408 187 L N 2.168 123.391 121.223 0.000 0.000 2.505 187 L HA 0.541 4.881 4.340 0.000 0.000 0.266 187 L C -2.007 174.863 176.870 0.001 0.000 0.954 187 L CA -0.289 54.552 54.840 0.001 0.000 0.852 187 L CB 2.060 44.120 42.059 0.001 0.000 1.282 187 L HN 0.494 nan 8.230 nan 0.000 0.403 188 D N 2.904 123.305 120.400 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 2.498 43.298 40.800 0.000 0.000 1.667 188 D HN 0.284 nan 8.370 nan 0.000 0.536 189 V N 3.909 123.825 119.914 0.002 0.000 2.368 189 V HA 0.200 4.320 4.120 0.000 0.000 0.266 189 V C 1.124 177.220 176.094 0.003 0.000 1.045 189 V CA -0.463 61.839 62.300 0.003 0.000 0.899 189 V CB 1.051 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 1.934 121.851 119.914 0.004 0.000 3.039 190 V HA 0.450 4.570 4.120 0.000 0.000 0.369 190 V C 0.400 176.497 176.094 0.005 0.000 1.344 190 V CA -0.463 61.839 62.300 0.003 0.000 1.270 190 V CB -1.263 30.560 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 -0.431 175.375 175.800 0.011 0.000 1.060 195 F CA -1.197 56.812 58.000 0.015 0.000 0.940 195 F CB 1.106 40.118 39.000 0.020 0.000 1.268 195 F HN 0.366 nan 8.300 nan 0.000 0.475 196 D N 2.435 122.936 120.400 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 54.241 54.000 0.068 0.000 1.051 196 D CB -0.049 40.791 40.800 0.067 0.000 1.106 196 D HN 0.218 nan 8.370 nan 0.000 0.491 197 R N 1.012 121.524 120.500 0.020 0.000 2.522 197 R HA 0.564 4.904 4.340 0.000 0.000 0.283 197 R C 0.084 176.333 176.300 -0.085 0.000 1.074 197 R CA -0.743 55.392 56.100 0.060 0.000 0.925 197 R CB 1.797 32.292 30.300 0.326 0.000 1.205 197 R HN 0.318 nan 8.270 nan 0.000 0.436 198 G N 1.062 109.793 108.800 -0.115 0.000 2.601 198 G HA2 0.464 4.424 3.960 0.000 0.000 0.317 198 G HA3 0.464 4.424 3.960 0.000 0.000 0.317 198 G C -0.729 174.076 174.900 -0.157 0.000 1.246 198 G CA -0.623 44.321 45.100 -0.260 0.000 1.012 198 G HN 0.446 nan 8.290 nan 0.000 0.494 199 Y N -0.556 119.794 120.300 0.083 0.000 2.620 199 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 199 Y C 1.366 177.351 175.900 0.142 0.000 1.186 199 Y CA -0.918 57.281 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 2.333 123.762 121.223 0.342 0.000 2.265 200 L HA -0.085 4.255 4.340 0.000 0.000 0.215 200 L C 0.515 177.506 176.870 0.202 0.000 1.117 200 L CA 1.358 56.332 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 -2.846 112.995 115.700 0.235 0.000 2.535 201 S HA 0.513 4.983 4.470 0.000 0.000 0.272 201 S C -2.729 171.809 174.600 -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 0.211 nan 4.420 nan 0.000 0.317 202 P C -0.020 177.033 177.300 -0.412 0.000 1.316 202 P CA 0.363 63.173 63.100 -0.484 0.000 0.744 202 P CB -0.197 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 1.901 177.738 175.900 -0.104 0.000 1.224 203 Y CA 1.440 59.410 58.100 -0.217 0.000 2.431 203 Y CB -3.091 35.220 38.460 -0.248 0.000 0.866 203 Y HN 0.053 nan 8.280 nan 0.000 0.499 204 F N 0.533 120.453 119.950 -0.050 0.000 2.365 204 F HA 0.035 4.562 4.527 0.000 0.000 0.300 204 F C 1.451 177.172 175.800 -0.131 0.000 1.090 204 F CA 0.346 58.303 58.000 -0.071 0.000 1.408 204 F CB -0.613 38.346 39.000 -0.068 0.000 1.060 204 F HN -0.010 nan 8.300 nan 0.000 0.534 205 I N 2.962 123.489 120.570 -0.072 0.000 2.705 205 I HA -0.138 4.032 4.170 0.000 0.000 0.291 205 I C 1.131 177.227 176.117 -0.034 0.000 1.146 205 I CA 0.019 61.248 61.300 -0.118 0.000 1.383 205 I CB -0.174 37.685 38.000 -0.234 0.000 1.454 205 I HN 0.121 nan 8.210 nan 0.000 0.581 206 N N 5.914 124.614 118.700 -0.001 0.000 2.463 206 N HA -0.088 4.652 4.740 0.000 0.000 0.181 206 N C 0.145 175.651 175.510 -0.005 0.000 1.078 206 N CA 0.563 53.617 53.050 0.007 0.000 0.902 206 N CB 0.173 38.668 38.487 0.014 0.000 0.970 206 N HN 0.486 nan 8.380 nan 0.000 0.451 207 K N 1.435 121.827 120.400 -0.014 0.000 2.540 207 K HA 0.249 4.569 4.320 0.000 0.000 0.218 207 K C -1.924 174.660 176.600 -0.027 0.000 1.017 207 K CA -1.758 54.519 56.287 -0.016 0.000 1.029 207 K CB 2.345 34.838 32.500 -0.011 0.000 1.348 207 K HN -0.028 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 1.257 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 -0.253 119.930 120.200 -0.029 0.000 2.153 209 E HA -0.082 4.268 4.350 0.000 0.000 0.194 209 E C 1.715 178.291 176.600 -0.041 0.000 0.988 209 E CA 1.449 57.830 56.400 -0.032 0.000 0.811 209 E CB -0.887 28.797 29.700 -0.026 0.000 0.746 209 E HN 0.353 nan 8.360 nan 0.000 0.466 210 T N -1.266 113.265 114.554 -0.038 0.000 3.014 210 T HA 0.239 4.589 4.350 0.000 0.000 0.250 210 T C 1.172 175.854 174.700 -0.030 0.000 1.060 210 T CA 0.525 62.598 62.100 -0.045 0.000 1.040 210 T CB 0.599 69.447 68.868 -0.034 0.000 0.971 210 T HN 0.326 nan 8.240 nan 0.000 0.497 211 G N 1.695 110.484 108.800 -0.018 0.000 2.221 211 G HA2 0.047 4.007 3.960 0.000 0.000 0.265 211 G HA3 0.047 4.007 3.960 0.000 0.000 0.265 211 G C 0.048 174.994 174.900 0.076 0.000 1.041 211 G CA 0.066 45.170 45.100 0.008 0.000 0.807 211 G HN 0.953 nan 8.290 nan 0.000 0.502 212 A N -1.459 121.389 122.820 0.047 0.000 2.527 212 A HA 0.917 5.237 4.320 0.000 0.000 0.293 212 A C -0.352 177.260 177.584 0.047 0.000 1.117 212 A CA -0.239 51.856 52.037 0.098 0.000 0.723 212 A CB 2.013 21.054 19.000 0.069 0.000 1.313 212 A HN 1.284 nan 8.150 nan 0.000 0.411 213 V N 1.128 121.091 119.914 0.082 0.000 2.427 213 V HA 0.524 4.644 4.120 0.000 0.000 0.286 213 V C 0.058 176.170 176.094 0.029 0.000 1.034 213 V CA -0.412 61.916 62.300 0.047 0.000 0.893 213 V CB 1.320 33.189 31.823 0.077 0.000 0.982 213 V HN 0.902 nan 8.190 nan 0.000 0.452 214 E N 4.640 124.846 120.200 0.009 0.000 2.199 214 E HA 0.652 5.002 4.350 0.000 0.000 0.265 214 E C -1.783 174.810 176.600 -0.011 0.000 0.882 214 E CA -0.638 55.761 56.400 -0.001 0.000 0.759 214 E CB 1.694 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 3.727 124.939 121.223 -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 2.033 44.072 42.059 -0.034 0.000 1.263 215 L HN 0.491 nan 8.230 nan 0.000 0.410 216 E N 1.927 122.102 120.200 -0.042 0.000 2.134 216 E HA 0.272 4.622 4.350 0.000 0.000 0.278 216 E C -0.337 176.215 176.600 -0.080 0.000 0.959 216 E CA -0.414 55.956 56.400 -0.051 0.000 0.783 216 E CB 1.516 31.192 29.700 -0.040 0.000 1.095 216 E HN 0.631 nan 8.360 nan 0.000 0.399 217 S N 2.220 117.861 115.700 -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 61.816 63.200 -0.151 0.000 0.912 217 S HN 0.501 nan 8.310 nan 0.000 0.495 218 P HA 0.608 nan 4.420 nan 0.000 0.283 218 P C -0.256 176.898 177.300 -0.243 0.000 1.271 218 P CA -0.741 62.246 63.100 -0.187 0.000 0.841 218 P CB 0.624 32.282 31.700 -0.069 0.000 1.122 219 F N 0.254 120.201 119.950 -0.005 0.000 2.379 219 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 219 F C 0.876 176.677 175.800 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 0.408 4.748 4.340 0.000 0.000 0.285 221 L C -0.666 176.224 176.870 0.035 0.000 1.095 221 L CA -0.081 54.784 54.840 0.043 0.000 0.843 221 L CB 0.548 42.625 42.059 0.030 0.000 1.201 221 L HN 0.558 nan 8.230 nan 0.000 0.445 222 L N 5.851 127.088 121.223 0.024 0.000 2.255 222 L HA 0.556 4.896 4.340 0.000 0.000 0.289 222 L C 0.205 177.078 176.870 0.005 0.000 1.046 222 L CA -0.212 54.634 54.840 0.011 0.000 0.816 222 L CB 1.283 43.343 42.059 0.002 0.000 1.197 222 L HN 0.704 nan 8.230 nan 0.000 0.427 223 A N 1.719 124.543 122.820 0.006 0.000 2.374 223 A HA 0.464 4.784 4.320 0.000 0.000 0.317 223 A C -0.203 177.383 177.584 0.003 0.000 1.094 223 A CA -0.479 51.562 52.037 0.006 0.000 0.765 223 A CB 1.481 20.489 19.000 0.013 0.000 1.268 223 A HN 0.672 nan 8.150 nan 0.000 0.438 224 D N 0.265 120.666 120.400 0.002 0.000 2.368 224 D HA 0.170 4.810 4.640 0.000 0.000 0.218 224 D C 0.215 176.520 176.300 0.009 0.000 1.112 224 D CA 0.466 54.466 54.000 0.001 0.000 0.834 224 D CB -0.007 40.791 40.800 -0.005 0.000 0.953 224 D HN 0.615 nan 8.370 nan 0.000 0.505 225 K N -0.757 119.651 120.400 0.013 0.000 2.444 225 K HA 0.395 4.715 4.320 0.000 0.000 0.252 225 K C -0.675 175.940 176.600 0.024 0.000 0.993 225 K CA -1.168 55.130 56.287 0.018 0.000 0.847 225 K CB 1.319 33.827 32.500 0.014 0.000 1.340 225 K HN -0.217 nan 8.250 nan 0.000 0.446 226 K N 1.907 122.324 120.400 0.027 0.000 2.285 226 K HA 0.241 4.561 4.320 0.000 0.000 0.286 226 K C -0.767 175.852 176.600 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 32.786 32.500 0.036 0.000 1.067 226 K HN 0.430 nan 8.250 nan 0.000 0.479 227 I N 2.580 123.172 120.570 0.037 0.000 2.529 227 I HA -0.069 4.101 4.170 0.000 0.000 0.284 227 I C 1.209 177.349 176.117 0.037 0.000 1.082 227 I CA 0.629 61.950 61.300 0.035 0.000 1.406 227 I CB 1.481 39.505 38.000 0.039 0.000 1.405 227 I HN 0.960 nan 8.210 nan 0.000 0.548 228 S N 2.999 118.717 115.700 0.030 0.000 2.456 228 S HA -0.022 4.448 4.470 0.000 0.000 0.282 228 S C 1.342 175.955 174.600 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 2.833 121.544 118.700 0.020 0.000 2.453 229 N HA -0.003 4.737 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 1.308 54.367 53.050 0.015 0.000 0.900 229 N CB -0.829 37.665 38.487 0.012 0.000 0.961 229 N HN 0.667 nan 8.380 nan 0.000 0.443 230 I N -0.954 119.627 120.570 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 63.690 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 0.994 121.500 120.500 0.009 0.000 2.134 231 R HA -0.226 4.114 4.340 0.000 0.000 0.248 231 R C 1.720 178.022 176.300 0.004 0.000 1.143 231 R CA 2.509 58.612 56.100 0.006 0.000 0.957 231 R CB -0.680 29.622 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 -0.030 4.320 4.350 0.000 0.000 0.196 232 E C 1.683 178.283 176.600 0.001 0.000 1.066 232 E CA 0.231 56.632 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 0.043 119.646 119.600 0.004 0.000 2.516 233 M HA 0.071 4.551 4.480 0.000 0.000 0.259 233 M C 1.987 178.287 176.300 -0.000 0.000 1.146 233 M CA 0.463 55.766 55.300 0.004 0.000 1.122 233 M CB -0.101 32.507 32.600 0.013 0.000 1.341 233 M HN 0.176 nan 8.290 nan 0.000 0.478 234 L N 0.969 122.193 121.223 0.001 0.000 2.013 234 L HA -0.211 4.129 4.340 0.000 0.000 0.212 234 L C -0.383 176.482 176.870 -0.008 0.000 1.073 234 L CA 1.709 56.548 54.840 -0.001 0.000 0.753 234 L CB -2.309 39.750 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 1.298 64.386 63.100 -0.019 0.000 0.817 235 P CB 0.072 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 -0.160 3.960 4.120 0.000 0.000 0.246 236 V C 2.817 178.885 176.094 -0.043 0.000 1.046 236 V CA 1.257 63.529 62.300 -0.045 0.000 1.053 236 V CB -1.224 30.577 31.823 -0.036 0.000 0.679 236 V HN -0.009 nan 8.190 nan 0.000 0.458 237 L N -0.146 121.064 121.223 -0.021 0.000 2.083 237 L HA -0.166 4.174 4.340 0.000 0.000 0.209 237 L C 2.573 179.437 176.870 -0.011 0.000 1.083 237 L CA 1.628 56.462 54.840 -0.010 0.000 0.752 237 L CB -0.688 41.371 42.059 0.001 0.000 0.899 237 L HN 0.379 nan 8.230 nan 0.000 0.433 238 E N 0.449 120.639 120.200 -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 -0.158 29.532 29.700 -0.016 0.000 0.746 238 E HN 0.494 nan 8.360 nan 0.000 0.452 239 A N 0.864 123.654 122.820 -0.050 0.000 1.933 239 A HA -0.121 4.199 4.320 0.000 0.000 0.218 239 A C 2.379 179.906 177.584 -0.094 0.000 1.175 239 A CA 1.054 53.042 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 -0.042 4.078 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 1.118 63.422 62.300 0.006 0.000 1.127 240 V CB -0.839 31.012 31.823 0.046 0.000 0.742 240 V HN 0.563 nan 8.190 nan 0.000 0.474 241 A N -0.301 122.539 122.820 0.032 0.000 2.172 241 A HA -0.061 4.259 4.320 0.000 0.000 0.216 241 A C 1.125 178.736 177.584 0.044 0.000 1.154 241 A CA 0.912 52.971 52.037 0.035 0.000 0.701 241 A CB -0.244 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 -1.173 119.259 120.400 0.053 0.000 2.274 242 K HA 0.553 4.873 4.320 0.000 0.000 0.262 242 K C 0.634 177.299 176.600 0.108 0.000 0.961 242 K CA 0.180 56.502 56.287 0.059 0.000 0.833 242 K CB 1.600 34.121 32.500 0.035 0.000 1.102 242 K HN 0.406 nan 8.250 nan 0.000 0.436 243 A N 2.996 125.869 122.820 0.088 0.000 2.574 243 A HA -0.216 4.104 4.320 0.000 0.000 0.314 243 A C 1.036 178.675 177.584 0.091 0.000 1.995 243 A CA 1.042 53.135 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 -0.184 108.724 108.800 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 0.664 nan 8.290 nan 0.000 0.563 245 K N 1.042 121.479 120.400 0.063 0.000 2.034 245 K HA -0.097 4.223 4.320 0.000 0.000 0.214 245 K C -1.416 175.212 176.600 0.047 0.000 1.051 245 K CA 0.855 57.175 56.287 0.054 0.000 0.931 245 K CB -1.483 31.031 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 4.112 125.344 121.223 0.014 0.000 2.408 247 L HA 0.643 4.983 4.340 0.000 0.000 0.268 247 L C -1.784 175.080 176.870 -0.010 0.000 0.986 247 L CA -0.866 54.002 54.840 0.046 0.000 0.820 247 L CB 1.996 44.088 42.059 0.054 0.000 1.303 247 L HN 0.123 nan 8.230 nan 0.000 0.411 248 L N 5.962 127.200 121.223 0.024 0.000 2.343 248 L HA 0.614 4.954 4.340 0.000 0.000 0.278 248 L C -1.188 175.705 176.870 0.038 0.000 0.996 248 L CA -0.072 54.776 54.840 0.012 0.000 0.831 248 L CB 1.230 43.312 42.059 0.037 0.000 1.232 248 L HN 0.546 nan 8.230 nan 0.000 0.413 249 I N 6.811 127.395 120.570 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 -0.097 61.229 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 2.953 125.804 122.820 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 0.041 0.000 1.107 251 A CA -0.459 51.601 52.037 0.038 0.000 0.883 251 A CB 0.883 19.909 19.000 0.043 0.000 1.251 251 A HN 0.644 nan 8.150 nan 0.000 0.502 252 E N -0.774 119.446 120.200 0.033 0.000 2.171 252 E HA -0.179 4.171 4.350 0.000 0.000 0.197 252 E C -0.435 176.198 176.600 0.055 0.000 0.997 252 E CA 1.721 58.145 56.400 0.040 0.000 0.810 252 E CB 0.094 29.815 29.700 0.035 0.000 0.738 252 E HN 0.672 nan 8.360 nan 0.000 0.467 253 D N -2.277 118.158 120.400 0.057 0.000 2.820 253 D HA 0.052 4.692 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 -0.443 53.597 54.000 0.066 0.000 0.741 253 D CB 1.339 42.174 40.800 0.058 0.000 2.042 253 D HN -0.124 nan 8.370 nan 0.000 0.459 254 V N 3.238 123.200 119.914 0.081 0.000 2.293 254 V HA 0.362 4.482 4.120 0.000 0.000 0.275 254 V C 0.333 176.473 176.094 0.076 0.000 1.021 254 V CA -0.686 61.664 62.300 0.083 0.000 0.815 254 V CB 1.040 32.930 31.823 0.112 0.000 1.025 254 V HN 0.476 nan 8.190 nan 0.000 0.448 255 E N 2.821 123.056 120.200 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 0.862 30.584 29.700 0.036 0.000 0.954 255 E HN 0.777 nan 8.360 nan 0.000 0.439 256 G N 2.306 111.128 108.800 0.037 0.000 2.532 256 G HA2 -0.331 3.629 3.960 0.000 0.000 0.222 256 G HA3 -0.331 3.629 3.960 0.000 0.000 0.222 256 G C 1.084 175.998 174.900 0.023 0.000 1.102 256 G CA 1.026 46.144 45.100 0.029 0.000 0.742 256 G HN 0.448 nan 8.290 nan 0.000 0.577 257 E N 0.716 120.930 120.200 0.024 0.000 2.001 257 E HA 0.103 4.453 4.350 0.000 0.000 0.193 257 E C 2.869 179.485 176.600 0.027 0.000 0.994 257 E CA 1.373 57.785 56.400 0.020 0.000 0.815 257 E CB -0.609 29.102 29.700 0.019 0.000 0.770 257 E HN 0.312 nan 8.360 nan 0.000 0.453 258 A N 0.260 123.103 122.820 0.037 0.000 2.014 258 A HA -0.060 4.260 4.320 0.000 0.000 0.218 258 A C 2.101 179.727 177.584 0.071 0.000 1.163 258 A CA 0.792 52.858 52.037 0.047 0.000 0.652 258 A CB -0.461 18.568 19.000 0.048 0.000 0.808 258 A HN 0.223 nan 8.150 nan 0.000 0.449 259 L N -0.228 121.042 121.223 0.078 0.000 2.027 259 L HA -0.015 4.325 4.340 0.000 0.000 0.206 259 L C 2.662 179.576 176.870 0.073 0.000 1.074 259 L CA 2.099 57.006 54.840 0.111 0.000 0.745 259 L CB -0.689 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 -1.840 120.995 122.820 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 2.074 54.100 52.037 -0.019 0.000 0.644 260 A CB -1.033 17.951 19.000 -0.026 0.000 0.805 260 A HN 0.523 nan 8.150 nan 0.000 0.449 261 T N 0.361 114.928 114.554 0.021 0.000 2.857 261 T HA -0.008 4.342 4.350 0.000 0.000 0.266 261 T C 1.760 176.491 174.700 0.052 0.000 1.048 261 T CA 1.281 63.396 62.100 0.024 0.000 1.139 261 T CB -0.299 68.586 68.868 0.028 0.000 0.874 261 T HN 0.385 nan 8.240 nan 0.000 0.455 262 L N 0.747 122.033 121.223 0.104 0.000 2.093 262 L HA -0.032 4.308 4.340 0.000 0.000 0.208 262 L C 2.626 179.642 176.870 0.244 0.000 1.085 262 L CA 0.685 55.631 54.840 0.177 0.000 0.755 262 L CB -0.661 41.554 42.059 0.259 0.000 0.904 262 L HN 0.132 nan 8.230 nan 0.000 0.435 263 V N -0.960 119.048 119.914 0.156 0.000 2.427 263 V HA -0.225 3.895 4.120 0.000 0.000 0.248 263 V C 2.315 178.384 176.094 -0.042 0.000 1.051 263 V CA 1.396 63.699 62.300 0.004 0.000 1.048 263 V CB -0.052 31.628 31.823 -0.238 0.000 0.666 263 V HN 0.221 nan 8.190 nan 0.000 0.456 264 V N 0.246 120.132 119.914 -0.047 0.000 2.667 264 V HA -0.173 3.947 4.120 0.000 0.000 0.252 264 V C 2.026 178.113 176.094 -0.011 0.000 1.065 264 V CA 1.964 64.230 62.300 -0.058 0.000 1.083 264 V CB -0.579 31.210 31.823 -0.056 0.000 0.692 264 V HN 0.632 nan 8.190 nan 0.000 0.468 265 N N -0.412 118.304 118.700 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 1.485 54.556 53.050 0.037 0.000 0.893 265 N CB 0.060 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 -0.628 113.981 114.554 0.091 0.000 2.867 266 T HA -0.000 4.350 4.350 0.000 0.000 0.268 266 T C 1.043 175.783 174.700 0.066 0.000 1.057 266 T CA 0.550 62.714 62.100 0.106 0.000 1.136 266 T CB -0.039 68.962 68.868 0.221 0.000 0.874 266 T HN -0.040 nan 8.240 nan 0.000 0.466 267 M N 1.961 121.585 119.600 0.039 0.000 2.251 267 M HA 0.430 4.910 4.480 0.000 0.000 0.346 267 M C 0.861 177.167 176.300 0.010 0.000 1.499 267 M CA 0.402 55.712 55.300 0.016 0.000 1.128 267 M CB 0.579 33.167 32.600 -0.019 0.000 1.809 267 M HN 0.246 nan 8.290 nan 0.000 0.464 268 R N 1.083 121.590 120.500 0.013 0.000 2.902 268 R HA -0.146 4.194 4.340 0.000 0.000 0.237 268 R C 0.770 177.076 176.300 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 1.335 110.144 108.800 0.015 0.000 2.985 269 G HA2 0.480 4.440 3.960 0.000 0.000 0.282 269 G HA3 0.480 4.440 3.960 0.000 0.000 0.282 269 G C 0.799 175.711 174.900 0.020 0.000 0.791 269 G CA 0.120 45.230 45.100 0.016 0.000 1.934 269 G HN 0.517 nan 8.290 nan 0.000 0.563 270 I N -1.335 119.245 120.570 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 0.246 nan 8.210 nan 0.000 0.329 271 V N -2.248 117.674 119.914 0.014 0.000 2.453 271 V HA -0.041 4.079 4.120 0.000 0.000 0.247 271 V C 1.623 177.718 176.094 0.002 0.000 1.048 271 V CA 1.663 63.969 62.300 0.010 0.000 1.049 271 V CB -0.926 30.895 31.823 -0.003 0.000 0.672 271 V HN 0.853 nan 8.190 nan 0.000 0.457 272 K N -0.464 119.937 120.400 0.002 0.000 1.957 272 K HA -0.212 4.108 4.320 0.000 0.000 0.155 272 K C 0.155 176.729 176.600 -0.043 0.000 1.342 272 K CA 1.840 58.125 56.287 -0.005 0.000 0.382 272 K CB -1.800 30.708 32.500 0.014 0.000 0.664 272 K HN 0.439 nan 8.250 nan 0.000 0.799 273 V N 0.306 120.165 119.914 -0.093 0.000 2.919 273 V HA 0.784 4.904 4.120 0.000 0.000 0.316 273 V C -0.331 175.468 176.094 -0.492 0.000 1.077 273 V CA -0.327 61.865 62.300 -0.181 0.000 0.977 273 V CB 1.808 33.565 31.823 -0.111 0.000 1.039 273 V HN 0.800 nan 8.190 nan 0.000 0.441 274 A N 1.646 124.155 122.820 -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 -0.295 51.231 52.037 -0.851 0.000 0.726 274 A CB 1.551 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 1.546 124.181 122.820 -0.309 0.000 2.342 275 A HA 0.855 5.175 4.320 0.000 0.000 0.323 275 A C -0.194 177.521 177.584 0.220 0.000 1.125 275 A CA -0.117 51.970 52.037 0.082 0.000 0.785 275 A CB 1.104 20.220 19.000 0.193 0.000 1.221 275 A HN 2.254 nan 8.150 nan 0.000 0.463 276 V N -0.415 119.605 119.914 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 -1.161 61.255 62.300 0.194 0.000 1.037 276 V CB 1.749 33.699 31.823 0.212 0.000 1.060 276 V HN 1.082 nan 8.190 nan 0.000 0.437 277 K N 1.856 122.358 120.400 0.171 0.000 2.123 277 K HA 0.884 5.204 4.320 0.000 0.000 0.248 277 K C 0.024 176.701 176.600 0.127 0.000 0.969 277 K CA -0.147 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 50.852 52.037 -0.043 0.000 0.763 278 A CB -0.628 18.347 19.000 -0.040 0.000 1.001 278 A HN 0.627 nan 8.150 nan 0.000 0.498 279 P HA 0.370 nan 4.420 nan 0.000 0.271 279 P C 0.680 177.988 177.300 0.013 0.000 1.226 279 P CA 1.544 64.610 63.100 -0.057 0.000 0.765 279 P CB 0.605 32.144 31.700 -0.268 0.000 0.835 280 G N 3.046 111.920 108.800 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 0.212 0.000 0.898 280 G HN 0.716 nan 8.290 nan 0.000 0.551 281 F N -2.718 117.238 119.950 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 0.480 58.486 58.000 0.011 0.000 0.930 281 F CB 0.794 39.806 39.000 0.019 0.000 1.312 281 F HN 2.496 nan 8.300 nan 0.000 0.450 282 G N 1.329 110.116 108.800 -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 45.866 45.100 -0.113 0.000 0.979 282 G HN 0.955 nan 8.290 nan 0.000 0.545 283 D N 1.077 121.362 120.400 -0.192 0.000 2.091 283 D HA -0.070 4.570 4.640 0.000 0.000 0.199 283 D C 2.662 178.884 176.300 -0.130 0.000 0.980 283 D CA 1.521 55.440 54.000 -0.134 0.000 0.831 283 D CB -0.115 40.612 40.800 -0.122 0.000 0.987 283 D HN 0.613 nan 8.370 nan 0.000 0.460 284 R N 1.074 121.464 120.500 -0.182 0.000 2.237 284 R HA -0.020 4.320 4.340 0.000 0.000 0.219 284 R C 2.180 178.418 176.300 -0.103 0.000 1.080 284 R CA 0.584 56.604 56.100 -0.133 0.000 0.995 284 R CB -0.300 29.915 30.300 -0.142 0.000 0.875 284 R HN 0.042 nan 8.270 nan 0.000 0.462 285 R N 2.442 122.878 120.500 -0.106 0.000 2.070 285 R HA -0.151 4.189 4.340 0.000 0.000 0.233 285 R C 1.599 177.863 176.300 -0.060 0.000 1.137 285 R CA 2.177 58.243 56.100 -0.057 0.000 0.945 285 R CB -0.093 30.197 30.300 -0.017 0.000 0.845 285 R HN 0.445 nan 8.270 nan 0.000 0.430 286 K N -0.489 119.878 120.400 -0.054 0.000 2.217 286 K HA 0.070 4.390 4.320 0.000 0.000 0.202 286 K C 1.921 178.491 176.600 -0.049 0.000 1.051 286 K CA 1.066 57.325 56.287 -0.047 0.000 0.952 286 K CB -0.023 32.456 32.500 -0.035 0.000 0.736 286 K HN 0.165 nan 8.250 nan 0.000 0.453 287 A N 1.312 124.100 122.820 -0.054 0.000 2.016 287 A HA -0.002 4.318 4.320 0.000 0.000 0.217 287 A C 2.105 179.657 177.584 -0.053 0.000 1.162 287 A CA 0.882 52.891 52.037 -0.047 0.000 0.662 287 A CB -0.272 18.700 19.000 -0.046 0.000 0.812 287 A HN 0.280 nan 8.150 nan 0.000 0.450 288 M N -0.552 119.008 119.600 -0.067 0.000 2.254 288 M HA 0.138 4.618 4.480 0.000 0.000 0.265 288 M C 1.701 177.935 176.300 -0.110 0.000 1.066 288 M CA 1.244 56.493 55.300 -0.085 0.000 1.123 288 M CB -0.400 32.142 32.600 -0.097 0.000 1.388 288 M HN 0.350 nan 8.290 nan 0.000 0.425 289 L N -0.754 120.408 121.223 -0.102 0.000 2.141 289 L HA -0.183 4.157 4.340 0.000 0.000 0.209 289 L C 2.504 179.334 176.870 -0.066 0.000 1.094 289 L CA 0.853 55.633 54.840 -0.100 0.000 0.763 289 L CB -0.613 41.401 42.059 -0.074 0.000 0.908 289 L HN 0.328 nan 8.230 nan 0.000 0.437 290 Q N 0.015 119.785 119.800 -0.050 0.000 2.167 290 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 290 Q C 1.658 177.641 176.000 -0.029 0.000 0.970 290 Q CA 1.392 57.175 55.803 -0.033 0.000 0.855 290 Q CB -0.097 28.624 28.738 -0.028 0.000 0.911 290 Q HN 0.506 nan 8.270 nan 0.000 0.438 291 D N -0.103 120.275 120.400 -0.037 0.000 2.144 291 D HA -0.090 4.550 4.640 0.000 0.000 0.200 291 D C 1.955 178.243 176.300 -0.021 0.000 0.978 291 D CA 0.740 54.724 54.000 -0.026 0.000 0.833 291 D CB -0.091 40.691 40.800 -0.029 0.000 0.961 291 D HN 0.317 nan 8.370 nan 0.000 0.470 292 I N 1.039 121.585 120.570 -0.041 0.000 2.353 292 I HA -0.165 4.005 4.170 0.000 0.000 0.248 292 I C 2.448 178.564 176.117 -0.003 0.000 1.119 292 I CA 0.667 61.952 61.300 -0.025 0.000 1.417 292 I CB -0.192 37.764 38.000 -0.073 0.000 1.078 292 I HN -0.094 nan 8.210 nan 0.000 0.421 293 A N 0.800 123.614 122.820 -0.011 0.000 1.933 293 A HA -0.171 4.149 4.320 0.000 0.000 0.218 293 A C 2.376 179.965 177.584 0.009 0.000 1.175 293 A CA 2.312 54.351 52.037 0.002 0.000 0.628 293 A CB -0.998 18.000 19.000 -0.004 0.000 0.814 293 A HN 0.395 nan 8.150 nan 0.000 0.444 294 T N 0.340 114.896 114.554 0.004 0.000 2.821 294 T HA -0.012 4.338 4.350 0.000 0.000 0.267 294 T C 1.818 176.525 174.700 0.012 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 1.353 122.585 121.223 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 -1.114 40.963 42.059 0.030 0.000 0.893 295 L HN 0.426 nan 8.230 nan 0.000 0.433 296 T N -2.968 111.604 114.554 0.030 0.000 3.035 296 T HA 0.062 4.412 4.350 0.000 0.000 0.268 296 T C 1.281 176.004 174.700 0.039 0.000 1.109 296 T CA 0.515 62.636 62.100 0.036 0.000 1.119 296 T CB -0.164 68.732 68.868 0.048 0.000 0.900 296 T HN 0.538 nan 8.240 nan 0.000 0.503 297 G N 0.413 109.233 108.800 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 44.922 45.100 0.034 0.000 0.939 297 G HN 1.062 nan 8.290 nan 0.000 0.499 298 G N -1.546 107.276 108.800 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 -0.586 174.325 174.900 0.019 0.000 1.371 298 G CA 0.144 45.266 45.100 0.037 0.000 1.009 298 G HN 0.751 nan 8.290 nan 0.000 0.523 299 T N 0.282 114.844 114.554 0.013 0.000 2.824 299 T HA 0.466 4.816 4.350 0.000 0.000 0.282 299 T C -0.230 174.470 174.700 0.001 0.000 0.993 299 T CA -0.302 61.800 62.100 0.004 0.000 0.967 299 T CB 1.743 70.611 68.868 -0.000 0.000 0.960 299 T HN 0.372 nan 8.240 nan 0.000 0.441 300 V N 4.193 124.105 119.914 -0.004 0.000 2.470 300 V HA 0.205 4.325 4.120 0.000 0.000 0.276 300 V C 0.281 176.371 176.094 -0.007 0.000 1.040 300 V CA -0.530 61.765 62.300 -0.007 0.000 1.008 300 V CB 0.076 31.891 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 62.163 61.300 -0.005 0.000 1.289 301 I CB 0.217 38.214 38.000 -0.004 0.000 1.446 301 I HN 0.825 nan 8.210 nan 0.000 0.524 302 S N 4.160 119.856 115.700 -0.005 0.000 2.632 302 S HA 0.290 4.760 4.470 0.000 0.000 0.267 302 S C 1.271 175.870 174.600 -0.003 0.000 1.193 302 S CA -0.621 57.576 58.200 -0.005 0.000 1.003 302 S CB 0.654 63.849 63.200 -0.007 0.000 1.073 302 S HN 0.520 nan 8.310 nan 0.000 0.553 303 E N 1.642 121.840 120.200 -0.002 0.000 2.033 303 E HA -0.236 4.114 4.350 0.000 0.000 0.199 303 E C 2.185 178.784 176.600 -0.001 0.000 1.011 303 E CA 2.071 58.471 56.400 -0.000 0.000 0.815 303 E CB -0.681 29.018 29.700 -0.001 0.000 0.755 303 E HN 0.917 nan 8.360 nan 0.000 0.451 304 E N 0.524 120.722 120.200 -0.002 0.000 2.106 304 E HA -0.123 4.227 4.350 0.000 0.000 0.192 304 E C 2.061 178.659 176.600 -0.003 0.000 0.984 304 E CA 0.939 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 1.849 122.417 120.570 -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 61.620 61.300 -0.005 0.000 1.325 305 I CB -0.221 37.776 38.000 -0.006 0.000 1.039 305 I HN 0.184 nan 8.210 nan 0.000 0.474 306 G N 1.578 110.377 108.800 -0.002 0.000 2.469 306 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 306 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 306 G C 1.520 176.420 174.900 -0.001 0.000 1.136 306 G CA 0.777 45.877 45.100 -0.000 0.000 0.759 306 G HN 0.210 nan 8.290 nan 0.000 0.562 307 M N 0.682 120.281 119.600 -0.002 0.000 2.175 307 M HA 0.068 4.548 4.480 0.000 0.000 0.264 307 M C 2.195 178.492 176.300 -0.005 0.000 1.063 307 M CA 0.794 56.092 55.300 -0.003 0.000 1.119 307 M CB -0.306 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 0.172 120.369 120.200 -0.006 0.000 2.401 308 E HA -0.124 4.226 4.350 0.000 0.000 0.199 308 E C 1.991 178.584 176.600 -0.011 0.000 1.023 308 E CA 0.510 56.904 56.400 -0.009 0.000 0.859 308 E CB -0.455 29.239 29.700 -0.010 0.000 0.780 308 E HN 0.415 nan 8.360 nan 0.000 0.523 309 L N 1.256 122.475 121.223 -0.007 0.000 2.129 309 L HA -0.214 4.126 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 1.835 56.671 54.840 -0.007 0.000 0.757 309 L CB -0.388 41.670 42.059 -0.001 0.000 0.896 309 L HN 0.157 nan 8.230 nan 0.000 0.434 310 E N 0.432 120.626 120.200 -0.009 0.000 2.112 310 E HA -0.153 4.197 4.350 0.000 0.000 0.190 310 E C 1.141 177.730 176.600 -0.017 0.000 0.979 310 E CA 0.670 57.063 56.400 -0.011 0.000 0.814 310 E CB 0.151 29.846 29.700 -0.008 0.000 0.762 310 E HN 0.550 nan 8.360 nan 0.000 0.460 311 K N -0.067 120.322 120.400 -0.018 0.000 2.965 311 K HA 0.435 4.755 4.320 0.000 0.000 0.216 311 K C -0.587 175.995 176.600 -0.029 0.000 1.164 311 K CA -0.234 56.039 56.287 -0.023 0.000 1.153 311 K CB 1.232 33.721 32.500 -0.018 0.000 1.045 311 K HN -0.068 nan 8.250 nan 0.000 0.460 312 A N 1.593 124.393 122.820 -0.033 0.000 2.350 312 A HA 0.237 4.557 4.320 0.000 0.000 0.293 312 A C 0.148 177.694 177.584 -0.063 0.000 1.231 312 A CA -0.431 51.582 52.037 -0.041 0.000 0.883 312 A CB -0.013 18.966 19.000 -0.036 0.000 1.133 312 A HN 0.444 nan 8.150 nan 0.000 0.533 313 T N 2.307 116.822 114.554 -0.065 0.000 2.788 313 T HA 0.258 4.608 4.350 0.000 0.000 0.287 313 T C 1.508 176.127 174.700 -0.135 0.000 1.007 313 T CA -0.573 61.474 62.100 -0.088 0.000 1.005 313 T CB 0.448 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 55.832 54.840 -0.336 0.000 0.825 314 L CB -0.643 41.143 42.059 -0.456 0.000 0.937 314 L HN 0.753 nan 8.230 nan 0.000 0.450 315 E N -0.090 120.057 120.200 -0.089 0.000 2.208 315 E HA -0.157 4.193 4.350 0.000 0.000 0.193 315 E C 1.241 177.834 176.600 -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 0.381 54.372 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 1.371 122.589 121.223 -0.008 0.000 2.281 317 L HA 0.306 4.646 4.340 0.000 0.000 0.285 317 L C 1.299 178.266 176.870 0.162 0.000 1.074 317 L CA -0.219 54.655 54.840 0.056 0.000 0.817 317 L CB 1.134 43.185 42.059 -0.014 0.000 1.168 317 L HN -0.182 nan 8.230 nan 0.000 0.434 318 G N 2.490 111.373 108.800 0.139 0.000 2.651 318 G HA2 0.403 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 0.167 0.000 1.216 318 G CA -0.235 44.941 45.100 0.128 0.000 0.913 318 G HN 0.583 nan 8.290 nan 0.000 0.535 319 Q N -1.492 118.358 119.800 0.082 0.000 2.377 319 Q HA 0.595 4.935 4.340 0.000 0.000 0.279 319 Q C -1.036 174.946 176.000 -0.031 0.000 1.049 319 Q CA -0.830 54.965 55.803 -0.014 0.000 0.825 319 Q CB 2.163 30.847 28.738 -0.091 0.000 1.401 319 Q HN 0.912 nan 8.270 nan 0.000 0.404 320 A N 1.979 124.759 122.820 -0.066 0.000 2.527 320 A HA 0.429 4.749 4.320 0.000 0.000 0.293 320 A C -0.308 177.237 177.584 -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 -0.450 119.925 120.400 -0.043 0.000 2.103 321 K HA 0.036 4.356 4.320 0.000 0.000 0.204 321 K C 0.682 177.255 176.600 -0.044 0.000 1.052 321 K CA 1.291 57.551 56.287 -0.046 0.000 0.945 321 K CB 0.072 32.555 32.500 -0.029 0.000 0.722 321 K HN 0.614 nan 8.250 nan 0.000 0.443 322 R N -0.554 119.927 120.500 -0.032 0.000 2.664 322 R HA 0.291 4.631 4.340 0.000 0.000 0.266 322 R C -2.126 174.164 176.300 -0.018 0.000 1.046 322 R CA -0.696 55.387 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 3.135 123.039 119.914 -0.017 0.000 2.686 323 V HA 0.520 4.640 4.120 0.000 0.000 0.306 323 V C -0.964 175.122 176.094 -0.012 0.000 1.065 323 V CA -0.750 61.543 62.300 -0.011 0.000 0.894 323 V CB 2.200 34.022 31.823 -0.002 0.000 1.004 323 V HN 0.509 nan 8.190 nan 0.000 0.424 324 V N 5.698 125.600 119.914 -0.019 0.000 2.444 324 V HA 0.551 4.671 4.120 0.000 0.000 0.294 324 V C -0.446 175.637 176.094 -0.017 0.000 1.022 324 V CA -0.397 61.897 62.300 -0.010 0.000 0.850 324 V CB 1.846 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 4.273 124.862 120.570 0.030 0.000 2.371 325 I HA 0.425 4.595 4.170 0.000 0.000 0.282 325 I C 0.153 176.354 176.117 0.139 0.000 1.031 325 I CA -0.381 60.954 61.300 0.058 0.000 1.180 325 I CB 0.975 39.064 38.000 0.148 0.000 1.336 325 I HN 0.518 nan 8.210 nan 0.000 0.467 326 N N 4.388 123.109 118.700 0.035 0.000 2.332 326 N HA 0.225 4.965 4.740 0.000 0.000 0.282 326 N C 1.130 176.581 175.510 -0.098 0.000 1.288 326 N CA -0.256 52.823 53.050 0.049 0.000 0.949 326 N CB 0.628 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 -0.272 120.052 120.400 -0.125 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 -0.192 32.233 32.500 -0.125 0.000 0.713 327 K HN 0.685 nan 8.250 nan 0.000 0.442 328 D N -1.043 119.223 120.400 -0.223 0.000 2.636 328 D HA 0.046 4.686 4.640 0.000 0.000 0.270 328 D C -0.929 175.291 176.300 -0.133 0.000 1.430 328 D CA -0.441 53.459 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 -1.209 113.250 114.554 -0.159 0.000 3.032 329 T HA 0.552 4.902 4.350 0.000 0.000 0.312 329 T C -0.716 173.835 174.700 -0.248 0.000 1.078 329 T CA -0.685 61.306 62.100 -0.181 0.000 1.028 329 T CB 1.908 70.707 68.868 -0.114 0.000 1.091 329 T HN -0.119 nan 8.240 nan 0.000 0.457 330 T N 2.221 116.495 114.554 -0.467 0.000 2.812 330 T HA 0.651 5.001 4.350 0.000 0.000 0.282 330 T C -0.433 173.957 174.700 -0.516 0.000 0.990 330 T CA -0.525 61.258 62.100 -0.529 0.000 0.960 330 T CB 1.616 70.004 68.868 -0.799 0.000 0.948 330 T HN 0.732 nan 8.240 nan 0.000 0.438 331 T N 3.934 118.345 114.554 -0.238 0.000 2.809 331 T HA 0.594 4.944 4.350 0.000 0.000 0.284 331 T C -0.400 174.271 174.700 -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 6.783 127.362 120.570 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 0.525 nan 8.210 nan 0.000 0.485 333 I N 6.138 126.714 120.570 0.011 0.000 2.325 333 I HA 0.129 4.299 4.170 0.000 0.000 0.291 333 I C 0.303 176.421 176.117 0.002 0.000 1.019 333 I CA -0.248 61.055 61.300 0.005 0.000 1.302 333 I CB 0.579 38.577 38.000 -0.004 0.000 1.401 333 I HN 0.669 nan 8.210 nan 0.000 0.485 334 D N 5.277 125.681 120.400 0.005 0.000 4.028 334 D HA -0.120 4.520 4.640 0.000 0.000 0.233 334 D C -0.084 176.217 176.300 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 40.912 40.800 -0.005 0.000 0.815 334 D HN 0.820 nan 8.370 nan 0.000 0.401 335 G N 1.601 110.408 108.800 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 44.584 45.100 0.013 0.000 0.870 335 G HN 0.342 nan 8.290 nan 0.000 0.528 336 V N 1.456 121.376 119.914 0.009 0.000 2.304 336 V HA 0.641 4.761 4.120 0.000 0.000 0.262 336 V C 0.943 177.047 176.094 0.017 0.000 1.061 336 V CA 0.628 62.933 62.300 0.009 0.000 0.872 336 V CB 0.394 32.221 31.823 0.008 0.000 1.077 336 V HN 1.356 nan 8.190 nan 0.000 0.480 337 G N 3.265 112.074 108.800 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 0.571 120.777 120.200 0.010 0.000 2.461 338 E HA 0.305 4.655 4.350 0.000 0.000 0.263 338 E C 0.962 177.566 176.600 0.007 0.000 1.143 338 E CA 0.816 57.221 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 0.057 120.260 120.200 0.006 0.000 3.289 339 E HA -0.443 3.907 4.350 0.000 0.000 0.386 339 E C 1.369 177.972 176.600 0.005 0.000 1.526 339 E CA 1.224 57.628 56.400 0.005 0.000 1.519 339 E CB -1.113 28.589 29.700 0.005 0.000 1.657 339 E HN 0.602 nan 8.360 nan 0.000 0.479 340 A N 0.276 123.099 122.820 0.005 0.000 1.853 340 A HA -0.394 3.926 4.320 0.000 0.000 0.255 340 A C 2.315 179.901 177.584 0.004 0.000 2.273 340 A CA 4.952 56.992 52.037 0.004 0.000 0.797 340 A CB -1.742 17.260 19.000 0.005 0.000 0.844 340 A HN 1.121 nan 8.150 nan 0.000 0.520 341 A N -0.889 121.935 122.820 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 1.765 53.805 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 0.631 nan 8.150 nan 0.000 0.443 342 I N -0.967 119.606 120.570 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 1.751 63.055 61.300 0.006 0.000 1.374 342 I CB -0.343 37.663 38.000 0.009 0.000 1.057 342 I HN 0.340 nan 8.210 nan 0.000 0.413 343 Q N 1.181 120.984 119.800 0.004 0.000 2.170 343 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 343 Q C 2.119 178.120 176.000 0.002 0.000 0.976 343 Q CA 1.889 57.694 55.803 0.003 0.000 0.858 343 Q CB -0.623 28.116 28.738 0.003 0.000 0.907 343 Q HN 0.501 nan 8.270 nan 0.000 0.433 344 G N -0.452 108.349 108.800 0.002 0.000 2.403 344 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 344 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 344 G C 1.567 176.467 174.900 -0.000 0.000 1.154 344 G CA 0.677 45.778 45.100 0.001 0.000 0.784 344 G HN 0.254 nan 8.290 nan 0.000 0.538 345 R N 0.258 120.758 120.500 -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 1.208 57.307 56.100 -0.002 0.000 0.960 345 R CB -0.846 29.453 30.300 -0.001 0.000 0.856 345 R HN 0.214 nan 8.270 nan 0.000 0.436 346 V N 0.590 120.504 119.914 -0.000 0.000 2.407 346 V HA -0.194 3.926 4.120 0.000 0.000 0.248 346 V C 2.289 178.383 176.094 -0.001 0.000 1.055 346 V CA 1.845 64.144 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 -0.812 122.008 122.820 -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 -0.474 119.325 119.800 -0.003 0.000 2.016 348 Q HA -0.084 4.256 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 1.620 57.421 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 0.952 62.249 61.300 -0.006 0.000 1.413 349 I CB -0.294 37.702 38.000 -0.007 0.000 1.073 349 I HN 0.140 nan 8.210 nan 0.000 0.424 350 R N 0.752 121.250 120.500 -0.003 0.000 2.189 350 R HA -0.143 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 0.978 57.076 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 1.297 177.296 176.000 -0.001 0.000 0.919 351 Q CA 0.363 56.165 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 0.487 120.286 119.800 -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 1.158 56.960 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 1.624 177.742 176.117 0.002 0.000 1.156 353 I CA 1.264 62.565 61.300 0.000 0.000 1.433 353 I CB -0.314 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 4.235 4.350 0.000 0.000 0.192 354 E C 0.682 177.284 176.600 0.003 0.000 0.984 354 E CA 0.839 57.240 56.400 0.002 0.000 0.806 354 E CB -0.322 29.378 29.700 0.001 0.000 0.750 354 E HN 0.712 nan 8.360 nan 0.000 0.458 355 E N 1.493 121.694 120.200 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 -0.376 56.026 56.400 0.003 0.000 1.127 355 E CB 0.040 29.742 29.700 0.002 0.000 1.084 355 E HN 0.085 nan 8.360 nan 0.000 0.455 356 A N 2.866 125.690 122.820 0.007 0.000 2.537 356 A HA 0.098 4.418 4.320 0.000 0.000 0.260 356 A C 1.040 178.631 177.584 0.012 0.000 1.082 356 A CA 0.298 52.341 52.037 0.010 0.000 0.765 356 A CB -0.065 18.941 19.000 0.009 0.000 1.019 356 A HN 0.607 nan 8.150 nan 0.000 0.507 357 T N -0.028 114.536 114.554 0.017 0.000 2.977 357 T HA 0.380 4.730 4.350 0.000 0.000 0.152 357 T C 0.594 175.310 174.700 0.027 0.000 0.867 357 T CA 0.444 62.555 62.100 0.018 0.000 0.917 357 T CB 0.004 68.882 68.868 0.017 0.000 2.051 357 T HN 0.457 nan 8.240 nan 0.000 0.350 358 S N 1.656 117.380 115.700 0.040 0.000 2.565 358 S HA 0.411 4.881 4.470 0.000 0.000 0.290 358 S C 0.450 175.100 174.600 0.083 0.000 1.150 358 S CA -0.483 57.754 58.200 0.062 0.000 1.058 358 S CB 1.519 64.763 63.200 0.074 0.000 1.032 358 S HN 0.599 nan 8.310 nan 0.000 0.510 359 D N 0.356 120.811 120.400 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 1.252 55.298 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 -0.192 4.358 4.550 0.000 0.000 0.284 360 Y C 2.047 177.948 175.900 0.001 0.000 1.143 360 Y CA 1.803 59.906 58.100 0.005 0.000 1.135 360 Y CB -0.205 38.259 38.460 0.006 0.000 0.980 360 Y HN 0.004 nan 8.280 nan 0.000 0.499 361 D N -0.381 120.119 120.400 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 1.626 55.673 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 0.561 121.070 120.500 0.015 0.000 2.105 362 R HA -0.131 4.209 4.340 0.000 0.000 0.239 362 R C 2.180 178.462 176.300 -0.030 0.000 1.135 362 R CA 0.918 57.015 56.100 -0.005 0.000 0.967 362 R CB -0.021 30.280 30.300 0.002 0.000 0.861 362 R HN 0.241 nan 8.270 nan 0.000 0.442 363 E N 0.675 120.838 120.200 -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 0.988 57.329 56.400 -0.099 0.000 0.799 363 E CB -0.054 29.534 29.700 -0.188 0.000 0.752 363 E HN 0.180 nan 8.360 nan 0.000 0.449 364 K N 0.729 121.068 120.400 -0.100 0.000 2.097 364 K HA -0.028 4.292 4.320 0.000 0.000 0.206 364 K C 2.392 178.971 176.600 -0.034 0.000 1.049 364 K CA 0.556 56.804 56.287 -0.065 0.000 0.933 364 K CB -0.369 32.103 32.500 -0.045 0.000 0.717 364 K HN 0.183 nan 8.250 nan 0.000 0.442 365 L N 0.969 122.176 121.223 -0.026 0.000 2.156 365 L HA -0.136 4.204 4.340 0.000 0.000 0.208 365 L C 2.513 179.374 176.870 -0.016 0.000 1.095 365 L CA 0.833 55.663 54.840 -0.017 0.000 0.770 365 L CB -0.344 41.709 42.059 -0.011 0.000 0.914 365 L HN 0.115 nan 8.230 nan 0.000 0.439 366 Q N 0.283 120.070 119.800 -0.020 0.000 2.167 366 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 366 Q C 1.994 177.985 176.000 -0.014 0.000 0.970 366 Q CA 1.303 57.096 55.803 -0.017 0.000 0.855 366 Q CB -0.030 28.695 28.738 -0.022 0.000 0.911 366 Q HN 0.603 nan 8.270 nan 0.000 0.438 367 E N 0.017 120.207 120.200 -0.017 0.000 2.106 367 E HA -0.118 4.232 4.350 0.000 0.000 0.192 367 E C 2.092 178.693 176.600 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 1.580 57.679 56.100 -0.001 0.000 0.955 368 R CB -0.613 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 -1.302 118.611 119.914 -0.001 0.000 2.626 369 V HA -0.045 4.075 4.120 0.000 0.000 0.252 369 V C 2.307 178.404 176.094 0.005 0.000 1.067 369 V CA 1.653 63.953 62.300 0.001 0.000 1.081 369 V CB -0.891 30.931 31.823 -0.001 0.000 0.686 369 V HN 0.229 nan 8.190 nan 0.000 0.468 370 A N 0.465 123.288 122.820 0.005 0.000 1.969 370 A HA -0.102 4.218 4.320 0.000 0.000 0.218 370 A C 2.350 179.943 177.584 0.015 0.000 1.169 370 A CA 1.864 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 -1.021 119.391 120.400 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 0.768 4.888 4.120 0.000 0.000 0.306 376 V C 0.345 176.443 176.094 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 3.982 126.805 122.820 0.005 0.000 2.322 377 A HA 0.704 5.024 4.320 0.000 0.000 0.327 377 A C -0.273 177.312 177.584 0.003 0.000 1.394 377 A CA -0.515 51.524 52.037 0.004 0.000 0.921 377 A CB 0.634 19.636 19.000 0.004 0.000 1.153 377 A HN 1.204 nan 8.150 nan 0.000 0.523 378 V N 1.390 121.305 119.914 0.001 0.000 2.583 378 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 61.923 62.300 0.000 0.000 1.010 378 V CB 0.641 32.464 31.823 -0.001 0.000 0.988 378 V HN 0.570 nan 8.190 nan 0.000 0.478 379 I N 4.585 125.156 120.570 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 1.197 39.199 38.000 0.003 0.000 1.326 379 I HN 0.665 nan 8.210 nan 0.000 0.462 380 K N 6.236 126.635 120.400 -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 1.361 33.860 32.500 -0.002 0.000 1.067 380 K HN 0.491 nan 8.250 nan 0.000 0.479 381 V N 0.237 120.150 119.914 -0.001 0.000 3.185 381 V HA 0.241 4.361 4.120 0.000 0.000 0.305 381 V C 0.879 176.973 176.094 -0.001 0.000 1.090 381 V CA -0.791 61.509 62.300 -0.001 0.000 1.107 381 V CB 0.510 32.332 31.823 -0.001 0.000 1.061 381 V HN 0.813 nan 8.190 nan 0.000 0.480 382 G N 2.078 110.877 108.800 -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 0.096 45.195 45.100 -0.002 0.000 1.393 382 G HN 1.711 nan 8.290 nan 0.000 0.432 383 A N 2.857 125.676 122.820 -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 52.342 52.037 -0.002 0.000 1.456 383 A CB -0.304 18.694 19.000 -0.002 0.000 1.057 383 A HN 1.348 nan 8.150 nan 0.000 0.602 384 A N 2.445 125.263 122.820 -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 0.373 52.408 52.037 -0.002 0.000 0.851 384 A CB -0.087 18.912 19.000 -0.002 0.000 1.165 384 A HN 2.157 nan 8.150 nan 0.000 0.513 385 T N 0.404 114.957 114.554 -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 3.196 65.295 62.100 -0.003 0.000 2.363 385 T CB -1.290 67.576 68.868 -0.003 0.000 2.812 385 T HN 1.868 nan 8.240 nan 0.000 0.639 386 E N -1.199 118.999 120.200 -0.003 0.000 1.828 386 E HA 0.175 4.525 4.350 0.000 0.000 0.253 386 E C 1.527 178.125 176.600 -0.003 0.000 1.065 386 E CA 0.977 57.375 56.400 -0.003 0.000 1.718 386 E CB -0.654 29.044 29.700 -0.003 0.000 3.776 386 E HN 0.587 nan 8.360 nan 0.000 0.951 387 V N 2.246 122.158 119.914 -0.003 0.000 2.548 387 V HA -0.057 4.063 4.120 0.000 0.000 0.249 387 V C 1.940 178.032 176.094 -0.004 0.000 1.055 387 V CA 2.139 64.436 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 -0.176 120.022 120.200 -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 1.261 57.658 56.400 -0.003 0.000 0.811 388 E CB -0.195 29.503 29.700 -0.003 0.000 0.746 388 E HN 0.438 nan 8.360 nan 0.000 0.466 389 M N 0.939 120.537 119.600 -0.003 0.000 2.254 389 M HA -0.120 4.360 4.480 0.000 0.000 0.265 389 M C 1.501 177.799 176.300 -0.003 0.000 1.066 389 M CA 1.386 56.684 55.300 -0.003 0.000 1.123 389 M CB -0.031 32.567 32.600 -0.003 0.000 1.388 389 M HN -0.132 nan 8.290 nan 0.000 0.425 390 K N 0.405 120.803 120.400 -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 1.439 57.723 56.287 -0.005 0.000 0.938 390 K CB -0.518 31.979 32.500 -0.005 0.000 0.718 390 K HN 0.387 nan 8.250 nan 0.000 0.442 391 E N 1.764 121.962 120.200 -0.005 0.000 2.072 391 E HA -0.157 4.193 4.350 0.000 0.000 0.190 391 E C 1.923 178.521 176.600 -0.004 0.000 0.982 391 E CA 1.506 57.904 56.400 -0.005 0.000 0.803 391 E CB -0.070 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 0.775 121.174 120.400 -0.003 0.000 2.063 392 K HA -0.198 4.122 4.320 0.000 0.000 0.208 392 K C 2.202 178.802 176.600 -0.001 0.000 1.048 392 K CA 1.912 58.197 56.287 -0.002 0.000 0.928 392 K CB -0.207 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 -0.402 119.997 120.400 -0.002 0.000 2.097 393 K HA -0.087 4.233 4.320 0.000 0.000 0.205 393 K C 1.899 178.498 176.600 -0.002 0.000 1.050 393 K CA 1.172 57.458 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 1.146 123.963 122.820 -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 57.589 56.100 0.003 0.000 0.960 395 R CB -0.406 29.895 30.300 0.002 0.000 0.855 395 R HN 0.377 nan 8.270 nan 0.000 0.432 396 V N 1.041 120.959 119.914 0.008 0.000 2.343 396 V HA -0.239 3.881 4.120 0.000 0.000 0.247 396 V C 2.228 178.333 176.094 0.018 0.000 1.051 396 V CA 1.901 64.207 62.300 0.011 0.000 1.036 396 V CB -0.515 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 0.389 120.598 120.200 0.014 0.000 2.051 397 E HA -0.283 4.067 4.350 0.000 0.000 0.192 397 E C 1.831 178.452 176.600 0.035 0.000 0.991 397 E CA 1.965 58.376 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 -0.197 120.219 120.400 0.026 0.000 2.123 398 D HA -0.061 4.579 4.640 0.000 0.000 0.200 398 D C 1.760 178.113 176.300 0.088 0.000 0.976 398 D CA 1.321 55.349 54.000 0.046 0.000 0.831 398 D CB -0.138 40.673 40.800 0.018 0.000 0.974 398 D HN 0.283 nan 8.370 nan 0.000 0.469 399 A N 0.288 123.139 122.820 0.052 0.000 1.972 399 A HA -0.099 4.221 4.320 0.000 0.000 0.219 399 A C 2.001 179.610 177.584 0.042 0.000 1.169 399 A CA 0.857 52.919 52.037 0.042 0.000 0.635 399 A CB -0.568 18.446 19.000 0.023 0.000 0.810 399 A HN 0.254 nan 8.150 nan 0.000 0.446 400 L N -0.686 120.568 121.223 0.051 0.000 2.023 400 L HA -0.148 4.192 4.340 0.000 0.000 0.205 400 L C 2.436 179.339 176.870 0.055 0.000 1.073 400 L CA 2.669 57.534 54.840 0.043 0.000 0.745 400 L CB -0.863 41.222 42.059 0.042 0.000 0.900 400 L HN 0.641 nan 8.230 nan 0.000 0.435 401 H N -0.172 118.895 119.070 -0.005 0.000 2.353 401 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 401 H C 1.762 177.088 175.328 -0.004 0.000 1.103 401 H CA 1.815 57.860 56.048 -0.006 0.000 1.293 401 H CB 0.175 29.933 29.762 -0.006 0.000 1.372 401 H HN 0.487 nan 8.280 nan 0.000 0.501 402 A N 0.015 122.811 122.820 -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 1.567 53.552 52.037 -0.088 0.000 0.638 402 A CB -0.731 18.286 19.000 0.028 0.000 0.812 402 A HN 0.527 nan 8.150 nan 0.000 0.446 403 T N -0.441 114.083 114.554 -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 -0.183 68.676 68.868 -0.016 0.000 0.874 403 T HN 0.476 nan 8.240 nan 0.000 0.455 404 R N 0.990 121.447 120.500 -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 1.319 57.377 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 18.492 19.000 -0.180 0.000 0.810 405 A HN 0.380 nan 8.150 nan 0.000 0.445 406 A N -0.675 122.110 122.820 -0.059 0.000 2.015 406 A HA 0.104 4.424 4.320 0.000 0.000 0.219 406 A C 2.103 179.672 177.584 -0.024 0.000 1.163 406 A CA 1.596 53.614 52.037 -0.033 0.000 0.646 406 A CB -0.516 18.467 19.000 -0.028 0.000 0.806 406 A HN 0.333 nan 8.150 nan 0.000 0.448 407 V N 0.944 120.841 119.914 -0.027 0.000 2.535 407 V HA -0.091 4.029 4.120 0.000 0.000 0.246 407 V C 1.454 177.538 176.094 -0.015 0.000 1.045 407 V CA 1.350 63.639 62.300 -0.019 0.000 1.058 407 V CB -0.697 31.114 31.823 -0.019 0.000 0.689 407 V HN 0.837 nan 8.190 nan 0.000 0.461 412 V N -0.561 119.357 119.914 0.006 0.000 3.141 412 V HA 1.067 5.187 4.120 0.000 0.000 0.312 412 V C 0.644 176.744 176.094 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 33.323 31.823 0.011 0.000 1.071 412 V HN 2.604 nan 8.190 nan 0.000 0.441 413 A N 1.072 123.901 122.820 0.015 0.000 2.524 413 A HA 0.631 4.951 4.320 0.000 0.000 0.250 413 A C 0.888 178.479 177.584 0.011 0.000 1.078 413 A CA 0.614 52.660 52.037 0.014 0.000 0.761 413 A CB -0.581 18.434 19.000 0.024 0.000 1.012 413 A HN 1.918 nan 8.150 nan 0.000 0.500 414 G N 0.822 109.624 108.800 0.003 0.000 2.516 414 G HA2 0.508 4.468 3.960 0.000 0.000 0.276 414 G HA3 0.508 4.468 3.960 0.000 0.000 0.276 414 G C 1.178 176.080 174.900 0.004 0.000 1.390 414 G CA -0.013 45.088 45.100 0.002 0.000 1.050 414 G HN 2.254 nan 8.290 nan 0.000 0.519 415 G N -2.298 106.504 108.800 0.003 0.000 2.168 415 G HA2 0.204 4.164 3.960 0.000 0.000 0.257 415 G HA3 0.204 4.164 3.960 0.000 0.000 0.257 415 G C 1.515 176.431 174.900 0.027 0.000 0.997 415 G CA 1.139 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 1.946 47.061 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 0.435 4.555 4.120 0.000 0.000 0.252 417 V C 2.759 178.877 176.094 0.040 0.000 1.065 417 V CA 1.739 64.065 62.300 0.042 0.000 1.086 417 V CB -0.696 31.155 31.823 0.046 0.000 0.700 417 V HN 1.297 nan 8.190 nan 0.000 0.467 418 A N 1.190 124.029 122.820 0.031 0.000 1.858 418 A HA -0.068 4.252 4.320 0.000 0.000 0.216 418 A C 2.236 179.835 177.584 0.025 0.000 1.190 418 A CA 2.275 54.328 52.037 0.027 0.000 0.617 418 A CB -0.774 18.238 19.000 0.020 0.000 0.827 418 A HN 0.567 nan 8.150 nan 0.000 0.443 419 L N -0.594 120.643 121.223 0.023 0.000 2.083 419 L HA -0.165 4.175 4.340 0.000 0.000 0.209 419 L C 2.474 179.358 176.870 0.023 0.000 1.083 419 L CA 1.048 55.900 54.840 0.020 0.000 0.752 419 L CB -0.444 41.627 42.059 0.018 0.000 0.899 419 L HN 0.397 nan 8.230 nan 0.000 0.433 420 I N -0.543 120.045 120.570 0.029 0.000 2.252 420 I HA -0.281 3.889 4.170 0.000 0.000 0.245 420 I C 2.817 178.955 176.117 0.035 0.000 1.102 420 I CA 1.088 62.408 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 0.639 121.162 120.500 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 57.248 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 0.159 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 1.720 64.030 62.300 0.016 0.000 1.049 422 V CB -0.381 31.450 31.823 0.013 0.000 0.672 422 V HN 0.490 nan 8.190 nan 0.000 0.457 423 A N -0.355 122.475 122.820 0.016 0.000 1.969 423 A HA -0.164 4.156 4.320 0.000 0.000 0.218 423 A C 2.448 180.040 177.584 0.014 0.000 1.169 423 A CA 1.986 54.031 52.037 0.014 0.000 0.635 423 A CB -0.510 18.499 19.000 0.015 0.000 0.810 423 A HN 0.509 nan 8.150 nan 0.000 0.445 424 S N -0.007 115.703 115.700 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 1.210 59.419 58.200 0.016 0.000 0.981 424 S CB -0.111 63.101 63.200 0.021 0.000 0.818 424 S HN 0.514 nan 8.310 nan 0.000 0.472 425 K N 1.564 121.971 120.400 0.012 0.000 2.097 425 K HA 0.106 4.426 4.320 0.000 0.000 0.205 425 K C 1.475 178.079 176.600 0.007 0.000 1.050 425 K CA 0.738 57.031 56.287 0.009 0.000 0.938 425 K CB -0.548 31.958 32.500 0.009 0.000 0.718 425 K HN 0.401 nan 8.250 nan 0.000 0.442 426 L N 1.001 122.228 121.223 0.007 0.000 2.660 426 L HA 0.148 4.488 4.340 0.000 0.000 0.238 426 L C 1.892 178.765 176.870 0.005 0.000 1.161 426 L CA -0.193 54.651 54.840 0.005 0.000 0.937 426 L CB -0.543 41.519 42.059 0.005 0.000 1.122 426 L HN -0.021 nan 8.230 nan 0.000 0.435 427 A N -0.083 122.740 122.820 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 1.312 53.352 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 0.034 176.335 176.300 0.002 0.000 1.063 428 D CA -0.234 53.768 54.000 0.002 0.000 0.847 428 D CB 0.145 40.946 40.800 0.002 0.000 0.933 428 D HN 0.335 nan 8.370 nan 0.000 0.513 429 L N 2.268 123.492 121.223 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 55.376 54.840 0.002 0.000 0.880 429 L CB 0.129 42.189 42.059 0.002 0.000 1.142 429 L HN -0.239 nan 8.230 nan 0.000 0.473 430 R N 3.172 123.673 120.500 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 1.379 31.680 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 -0.579 119.223 119.800 0.002 0.000 2.435 432 Q HA 0.104 4.444 4.340 0.000 0.000 0.207 432 Q C 0.162 176.163 176.000 0.002 0.000 0.956 432 Q CA 0.992 56.796 55.803 0.002 0.000 0.917 432 Q CB -0.016 28.724 28.738 0.002 0.000 0.997 432 Q HN 0.607 nan 8.270 nan 0.000 0.497 433 N N -2.687 116.015 118.700 0.002 0.000 3.179 433 N HA 0.068 4.808 4.740 0.000 0.000 0.250 433 N C -0.534 174.978 175.510 0.003 0.000 1.507 433 N CA -0.611 52.440 53.050 0.002 0.000 0.883 433 N CB 0.467 38.955 38.487 0.003 0.000 1.435 433 N HN -0.331 nan 8.380 nan 0.000 0.532 434 E N -0.290 119.912 120.200 0.003 0.000 2.051 434 E HA -0.126 4.224 4.350 0.000 0.000 0.192 434 E C 0.454 177.056 176.600 0.003 0.000 0.991 434 E CA 1.690 58.092 56.400 0.003 0.000 0.799 434 E CB -0.236 29.465 29.700 0.002 0.000 0.748 434 E HN 0.543 nan 8.360 nan 0.000 0.449 435 D N 0.401 120.803 120.400 0.004 0.000 2.144 435 D HA -0.153 4.487 4.640 0.000 0.000 0.199 435 D C 1.803 178.106 176.300 0.004 0.000 0.984 435 D CA 0.951 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 1.626 177.629 176.000 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 0.659 120.576 119.914 0.004 0.000 2.358 438 V HA -0.128 3.992 4.120 0.000 0.000 0.246 438 V C 2.422 178.519 176.094 0.005 0.000 1.047 438 V CA 2.026 64.329 62.300 0.004 0.000 1.035 438 V CB -1.124 30.701 31.823 0.005 0.000 0.658 438 V HN 0.402 nan 8.190 nan 0.000 0.452 439 G N -0.099 108.704 108.800 0.005 0.000 2.442 439 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 439 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 439 G C 1.589 176.492 174.900 0.005 0.000 1.141 439 G CA 1.016 46.120 45.100 0.006 0.000 0.763 439 G HN 0.479 nan 8.290 nan 0.000 0.554 440 I N 0.344 120.917 120.570 0.004 0.000 2.179 440 I HA -0.150 4.020 4.170 0.000 0.000 0.242 440 I C 2.627 178.747 176.117 0.005 0.000 1.088 440 I CA 1.072 62.375 61.300 0.004 0.000 1.357 440 I CB -0.078 37.924 38.000 0.003 0.000 1.051 440 I HN 0.015 nan 8.210 nan 0.000 0.409 441 K N 0.446 120.849 120.400 0.005 0.000 2.211 441 K HA -0.051 4.269 4.320 0.000 0.000 0.203 441 K C 2.075 178.678 176.600 0.006 0.000 1.050 441 K CA 0.910 57.201 56.287 0.005 0.000 0.945 441 K CB -0.562 31.941 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 1.937 64.242 62.300 0.007 0.000 1.036 442 V CB -0.708 31.119 31.823 0.008 0.000 0.654 442 V HN 0.272 nan 8.190 nan 0.000 0.451 443 A N -0.237 122.588 122.820 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 1.439 53.480 52.037 0.008 0.000 0.620 443 A CB -0.446 18.557 19.000 0.006 0.000 0.819 443 A HN 0.500 nan 8.150 nan 0.000 0.442 444 L N -1.293 119.935 121.223 0.008 0.000 2.141 444 L HA -0.121 4.219 4.340 0.000 0.000 0.209 444 L C 2.752 179.628 176.870 0.010 0.000 1.094 444 L CA 1.159 56.005 54.840 0.009 0.000 0.763 444 L CB -0.467 41.596 42.059 0.008 0.000 0.908 444 L HN 0.342 nan 8.230 nan 0.000 0.437 445 R N -0.001 120.505 120.500 0.009 0.000 2.153 445 R HA -0.005 4.335 4.340 0.000 0.000 0.218 445 R C 2.371 178.677 176.300 0.010 0.000 1.072 445 R CA 1.003 57.108 56.100 0.009 0.000 0.990 445 R CB -0.233 30.072 30.300 0.008 0.000 0.889 445 R HN 0.296 nan 8.270 nan 0.000 0.452 446 A N 0.561 123.388 122.820 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 18.761 19.000 0.013 0.000 0.804 446 A HN 0.180 nan 8.150 nan 0.000 0.453 447 M N -0.561 119.047 119.600 0.013 0.000 2.630 447 M HA -0.041 4.439 4.480 0.000 0.000 0.254 447 M C 1.227 177.537 176.300 0.017 0.000 1.092 447 M CA 0.856 56.165 55.300 0.015 0.000 1.087 447 M CB -0.082 32.526 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 -0.322 177.269 177.584 0.011 0.000 1.191 449 A CA 1.534 53.577 52.037 0.011 0.000 0.638 449 A CB -1.510 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 1.166 64.275 63.100 0.016 0.000 0.889 450 P CB -0.122 31.589 31.700 0.018 0.000 0.790 451 L N -0.759 120.475 121.223 0.018 0.000 2.046 451 L HA -0.154 4.186 4.340 0.000 0.000 0.208 451 L C 2.413 179.286 176.870 0.006 0.000 1.077 451 L CA 1.698 56.550 54.840 0.020 0.000 0.747 451 L CB -0.317 41.757 42.059 0.025 0.000 0.896 451 L HN -0.200 nan 8.230 nan 0.000 0.432 452 R N -0.809 119.690 120.500 -0.001 0.000 2.120 452 R HA -0.210 4.130 4.340 0.000 0.000 0.234 452 R C 2.280 178.575 176.300 -0.008 0.000 1.123 452 R CA 1.524 57.617 56.100 -0.012 0.000 0.975 452 R CB -0.255 30.041 30.300 -0.007 0.000 0.866 452 R HN 0.397 nan 8.270 nan 0.000 0.446 453 Q N 0.890 120.691 119.800 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 1.249 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 -0.698 119.881 120.570 0.015 0.000 2.226 454 I HA -0.238 3.932 4.170 0.000 0.000 0.245 454 I C 1.895 178.035 176.117 0.038 0.000 1.100 454 I CA 0.824 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 0.345 nan 8.190 nan 0.000 0.456 456 L N 0.904 122.120 121.223 -0.011 0.000 2.083 456 L HA -0.127 4.213 4.340 0.000 0.000 0.209 456 L C 2.108 178.979 176.870 0.002 0.000 1.083 456 L CA 1.900 56.735 54.840 -0.008 0.000 0.752 456 L CB -0.890 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 -0.604 37.889 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 1.851 176.857 174.990 0.027 0.000 1.353 458 C CA 0.885 59.925 59.018 0.038 0.000 1.766 458 C CB -1.024 26.768 27.740 0.087 0.000 1.924 458 C HN 0.656 nan 8.230 nan 0.000 0.509 459 G N -0.168 108.642 108.800 0.016 0.000 2.184 459 G HA2 -0.132 3.828 3.960 0.000 0.000 0.206 459 G HA3 -0.132 3.828 3.960 0.000 0.000 0.206 459 G C -0.245 174.658 174.900 0.006 0.000 0.995 459 G CA -0.073 45.033 45.100 0.010 0.000 0.651 459 G HN 0.457 nan 8.290 nan 0.000 0.511 460 E N 0.756 120.955 120.200 -0.000 0.000 2.250 460 E HA 0.424 4.774 4.350 0.000 0.000 0.265 460 E C 0.165 176.738 176.600 -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 30.362 29.700 -0.052 0.000 1.151 460 E HN 0.523 nan 8.360 nan 0.000 0.412 461 E N 2.881 123.052 120.200 -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 54.895 56.400 -0.042 0.000 0.888 461 E CB 0.740 30.426 29.700 -0.025 0.000 1.041 461 E HN 0.210 nan 8.360 nan 0.000 0.414 462 P HA -0.236 nan 4.420 nan 0.000 0.216 462 P C 1.328 178.600 177.300 -0.046 0.000 1.150 462 P CA 1.313 64.375 63.100 -0.063 0.000 0.837 462 P CB 0.234 31.912 31.700 -0.037 0.000 0.786 463 S N -0.381 115.302 115.700 -0.029 0.000 2.382 463 S HA -0.097 4.373 4.470 0.000 0.000 0.228 463 S C 2.132 176.724 174.600 -0.013 0.000 1.027 463 S CA 1.415 59.606 58.200 -0.016 0.000 0.991 463 S CB -1.769 61.425 63.200 -0.010 0.000 0.823 463 S HN -0.002 nan 8.310 nan 0.000 0.469 464 V N 1.626 121.529 119.914 -0.018 0.000 2.283 464 V HA -0.085 4.035 4.120 0.000 0.000 0.243 464 V C 2.669 178.768 176.094 0.008 0.000 1.039 464 V CA 1.470 63.767 62.300 -0.005 0.000 1.016 464 V CB -0.838 30.984 31.823 -0.002 0.000 0.650 464 V HN 0.435 nan 8.190 nan 0.000 0.449 465 V N 0.500 120.393 119.914 -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 -0.399 0.000 0.654 465 V HN 0.549 nan 8.190 nan 0.000 0.451 466 A N 0.534 123.351 122.820 -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 2.366 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 -0.568 118.148 118.700 0.027 0.000 2.104 467 N HA -0.136 4.604 4.740 0.000 0.000 0.190 467 N C 1.645 177.174 175.510 0.032 0.000 1.024 467 N CA 2.432 55.495 53.050 0.023 0.000 0.853 467 N CB -0.430 38.062 38.487 0.009 0.000 1.008 467 N HN 0.397 nan 8.380 nan 0.000 0.424 468 T N -0.643 113.934 114.554 0.038 0.000 2.777 468 T HA -0.048 4.302 4.350 0.000 0.000 0.266 468 T C 1.907 176.692 174.700 0.141 0.000 1.040 468 T CA 1.214 63.322 62.100 0.014 0.000 1.141 468 T CB -0.314 68.470 68.868 -0.140 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 0.438 120.909 120.400 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 1.096 57.429 56.287 0.075 0.000 0.948 470 K CB -0.347 32.181 32.500 0.047 0.000 0.742 470 K HN 0.552 nan 8.250 nan 0.000 0.458 471 G N 0.948 109.778 108.800 0.049 0.000 2.494 471 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 471 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 471 G C 0.796 175.667 174.900 -0.049 0.000 1.140 471 G CA 0.341 45.437 45.100 -0.007 0.000 0.801 471 G HN 0.340 nan 8.290 nan 0.000 0.536 472 G N -0.578 108.221 108.800 -0.001 0.000 2.516 472 G HA2 0.460 4.420 3.960 0.000 0.000 0.276 472 G HA3 0.460 4.420 3.960 0.000 0.000 0.276 472 G C -0.873 174.018 174.900 -0.015 0.000 1.390 472 G CA -0.363 44.650 45.100 -0.145 0.000 1.050 472 G HN 0.169 nan 8.290 nan 0.000 0.519 473 D N -1.714 118.688 120.400 0.003 0.000 2.581 473 D HA 0.474 5.114 4.640 0.000 0.000 0.232 473 D C 0.892 177.250 176.300 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 2.031 110.875 108.800 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 0.102 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 0.407 175.997 175.510 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 1.131 121.462 120.300 0.051 0.000 2.496 476 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 476 Y C 0.921 176.888 175.900 0.111 0.000 1.080 476 Y CA -0.104 58.042 58.100 0.076 0.000 1.355 476 Y CB 0.011 38.506 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 -0.163 0.000 0.808 477 G HN 0.507 nan 8.290 nan 0.000 0.535 478 Y N 1.341 121.517 120.300 -0.207 0.000 2.328 478 Y HA 0.539 5.089 4.550 0.000 0.000 0.333 478 Y C -0.220 175.526 175.900 -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 -0.713 0.000 2.402 479 N HA 0.149 4.889 4.740 0.000 0.000 0.252 479 N C 0.496 175.510 175.510 -0.826 0.000 1.118 479 N CA 0.667 53.384 53.050 -0.556 0.000 0.945 479 N CB 1.503 39.763 38.487 -0.378 0.000 1.147 479 N HN 0.933 nan 8.380 nan 0.000 0.495 480 A N 3.708 126.233 122.820 -0.491 0.000 2.066 480 A HA 0.015 4.335 4.320 0.000 0.000 0.218 480 A C 1.983 179.439 177.584 -0.213 0.000 1.157 480 A CA 1.433 53.291 52.037 -0.299 0.000 0.670 480 A CB -0.272 18.705 19.000 -0.038 0.000 0.804 480 A HN 0.711 nan 8.150 nan 0.000 0.453 481 A N -0.230 122.469 122.820 -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 -0.490 175.903 176.600 -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 1.724 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 -0.047 0.000 2.327 486 G HA2 -0.032 3.928 3.960 0.000 0.000 0.291 486 G HA3 -0.032 3.928 3.960 0.000 0.000 0.291 486 G C -1.844 173.072 174.900 0.026 0.000 1.290 486 G CA -1.216 43.918 45.100 0.057 0.000 0.857 486 G HN 0.508 nan 8.290 nan 0.000 0.520 487 N N 1.257 120.005 118.700 0.080 0.000 2.399 487 N HA 0.092 4.832 4.740 0.000 0.000 0.259 487 N C 1.869 177.390 175.510 0.019 0.000 1.160 487 N CA -0.474 52.619 53.050 0.071 0.000 0.946 487 N CB 0.656 39.189 38.487 0.077 0.000 1.156 487 N HN 0.384 nan 8.380 nan 0.000 0.489 488 M N 3.747 123.349 119.600 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 1.516 56.806 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 0.706 121.112 120.400 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 1.202 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 -0.855 118.738 119.600 -0.011 0.000 2.618 491 M HA 0.149 4.629 4.480 0.000 0.000 0.240 491 M C 1.061 177.344 176.300 -0.028 0.000 1.123 491 M CA 0.540 55.825 55.300 -0.026 0.000 1.060 491 M CB 0.558 33.131 32.600 -0.046 0.000 1.535 491 M HN 0.067 nan 8.290 nan 0.000 0.507 492 G N 2.039 110.828 108.800 -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 44.786 45.100 -0.018 0.000 0.682 492 G HN 0.510 nan 8.290 nan 0.000 0.522 493 I N 1.458 122.013 120.570 -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 -0.388 60.896 61.300 -0.026 0.000 1.229 493 I CB 0.294 38.270 38.000 -0.041 0.000 1.452 493 I HN 0.005 nan 8.210 nan 0.000 0.497 494 L N 4.696 125.913 121.223 -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 1.834 43.891 42.059 -0.003 0.000 1.316 494 L HN 0.314 nan 8.230 nan 0.000 0.432 495 D N 0.709 121.110 120.400 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 -1.295 52.707 54.000 0.002 0.000 0.888 495 D CB 2.701 43.505 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 0.810 178.111 177.300 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 1.582 176.282 174.700 -0.000 0.000 1.066 497 T CA 1.188 63.288 62.100 0.001 0.000 1.130 497 T CB -0.220 68.647 68.868 -0.001 0.000 0.864 497 T HN 0.490 nan 8.240 nan 0.000 0.481 498 K N 1.157 121.556 120.400 -0.001 0.000 2.002 498 K HA -0.107 4.213 4.320 0.000 0.000 0.209 498 K C 2.476 179.082 176.600 0.010 0.000 1.048 498 K CA 1.668 57.956 56.287 0.001 0.000 0.930 498 K CB -0.346 32.153 32.500 -0.002 0.000 0.714 498 K HN 0.359 nan 8.250 nan 0.000 0.438 499 V N -0.894 119.026 119.914 0.011 0.000 2.490 499 V HA -0.164 3.956 4.120 0.000 0.000 0.250 499 V C 1.886 177.996 176.094 0.027 0.000 1.061 499 V CA 2.218 64.531 62.300 0.022 0.000 1.064 499 V CB -1.008 30.823 31.823 0.014 0.000 0.670 499 V HN 0.259 nan 8.190 nan 0.000 0.461 500 T N 1.970 116.533 114.554 0.016 0.000 2.737 500 T HA -0.128 4.222 4.350 0.000 0.000 0.265 500 T C 1.956 176.662 174.700 0.011 0.000 1.038 500 T CA 2.279 64.388 62.100 0.015 0.000 1.144 500 T CB -0.310 68.564 68.868 0.010 0.000 0.866 500 T HN 0.819 nan 8.240 nan 0.000 0.434 501 R N 1.291 121.791 120.500 -0.000 0.000 2.115 501 R HA 0.104 4.444 4.340 0.000 0.000 0.226 501 R C 2.381 178.660 176.300 -0.035 0.000 1.100 501 R CA 1.533 57.622 56.100 -0.019 0.000 0.980 501 R CB -0.573 29.710 30.300 -0.028 0.000 0.875 501 R HN 0.119 nan 8.270 nan 0.000 0.445 502 S N 1.166 116.862 115.700 -0.008 0.000 2.368 502 S HA -0.032 4.438 4.470 0.000 0.000 0.224 502 S C 2.192 176.856 174.600 0.106 0.000 1.029 502 S CA 1.039 59.247 58.200 0.014 0.000 0.988 502 S CB -0.226 63.044 63.200 0.116 0.000 0.838 502 S HN 0.573 nan 8.310 nan 0.000 0.462 503 A N 1.228 124.107 122.820 0.099 0.000 1.902 503 A HA -0.032 4.288 4.320 0.000 0.000 0.217 503 A C 2.128 179.760 177.584 0.079 0.000 1.181 503 A CA 1.297 53.398 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 -0.364 120.878 121.223 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 -1.695 118.066 119.800 -0.065 0.000 2.084 505 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 505 Q C 2.128 178.054 176.000 -0.125 0.000 0.978 505 Q CA 2.007 57.724 55.803 -0.144 0.000 0.844 505 Q CB -0.316 28.256 28.738 -0.277 0.000 0.898 505 Q HN 0.500 nan 8.270 nan 0.000 0.426 506 Y N 0.066 120.366 120.300 0.001 0.000 2.314 506 Y HA -0.107 4.443 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 0.813 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 -0.133 122.778 122.820 0.150 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 -0.027 4.293 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 18.204 19.000 0.004 0.000 0.810 508 A HN 0.872 nan 8.150 nan 0.000 0.445 509 S N -0.364 115.360 115.700 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 1.354 59.581 58.200 0.046 0.000 0.982 509 S CB -0.960 62.280 63.200 0.067 0.000 0.853 509 S HN 0.224 nan 8.310 nan 0.000 0.458 510 V N 2.688 122.644 119.914 0.071 0.000 2.427 510 V HA -0.060 4.060 4.120 0.000 0.000 0.248 510 V C 3.126 179.242 176.094 0.037 0.000 1.051 510 V CA 1.584 63.916 62.300 0.053 0.000 1.048 510 V CB -1.464 30.391 31.823 0.053 0.000 0.666 510 V HN 0.667 nan 8.190 nan 0.000 0.456 511 A N 0.545 123.387 122.820 0.037 0.000 1.930 511 A HA -0.049 4.271 4.320 0.000 0.000 0.217 511 A C 2.407 180.005 177.584 0.023 0.000 1.175 511 A CA 1.776 53.829 52.037 0.028 0.000 0.627 511 A CB -1.091 17.924 19.000 0.026 0.000 0.815 511 A HN 0.517 nan 8.150 nan 0.000 0.443 512 G N -0.122 108.692 108.800 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 1.548 176.460 174.900 0.020 0.000 1.146 512 G CA 1.017 46.129 45.100 0.019 0.000 0.769 512 G HN 0.432 nan 8.290 nan 0.000 0.547 513 L N -0.220 121.017 121.223 0.023 0.000 2.027 513 L HA -0.040 4.300 4.340 0.000 0.000 0.206 513 L C 3.124 180.006 176.870 0.020 0.000 1.074 513 L CA 1.111 55.964 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 -0.382 32.230 32.600 0.020 0.000 1.374 514 M HN 0.220 nan 8.290 nan 0.000 0.411 515 I N -0.486 120.095 120.570 0.018 0.000 2.493 515 I HA -0.183 3.987 4.170 0.000 0.000 0.254 515 I C 1.647 177.774 176.117 0.018 0.000 1.160 515 I CA 1.031 62.341 61.300 0.017 0.000 1.445 515 I CB -0.377 37.632 38.000 0.015 0.000 1.086 515 I HN 0.267 nan 8.210 nan 0.000 0.433 516 T N -0.431 114.135 114.554 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 62.403 62.100 0.020 0.000 1.034 516 T CB -0.181 68.698 68.868 0.018 0.000 0.968 516 T HN 0.168 nan 8.240 nan 0.000 0.526 517 T N 2.781 117.348 114.554 0.021 0.000 2.834 517 T HA 0.127 4.477 4.350 0.000 0.000 0.298 517 T C 0.844 175.559 174.700 0.024 0.000 0.966 517 T CA -0.060 62.052 62.100 0.019 0.000 1.141 517 T CB 0.886 69.763 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 -0.162 176.466 176.600 0.046 0.000 0.965 518 E CA 0.003 56.439 56.400 0.061 0.000 1.019 518 E CB 0.694 30.449 29.700 0.093 0.000 1.059 518 E HN 0.604 nan 8.360 nan 0.000 0.496 519 C N 0.439 119.712 119.300 -0.045 0.000 3.090 519 C HA 0.639 5.099 4.460 0.000 0.000 0.347 519 C C -1.529 173.366 174.990 -0.158 0.000 1.147 519 C CA -0.606 58.274 59.018 -0.231 0.000 1.305 519 C CB 0.440 27.997 27.740 -0.304 0.000 1.692 519 C HN 0.120 nan 8.230 nan 0.000 0.506 520 M N 5.148 124.648 119.600 -0.168 0.000 2.326 520 M HA 0.640 5.120 4.480 0.000 0.000 0.306 520 M C -1.060 175.301 176.300 0.101 0.000 1.054 520 M CA -0.571 54.750 55.300 0.034 0.000 0.922 520 M CB 2.141 34.878 32.600 0.228 0.000 1.632 520 M HN 0.417 nan 8.290 nan 0.000 0.436 521 V N 1.770 121.708 119.914 0.039 0.000 2.656 521 V HA 0.805 4.925 4.120 0.000 0.000 0.307 521 V C -0.400 175.631 176.094 -0.106 0.000 1.051 521 V CA -0.390 61.910 62.300 0.001 0.000 0.893 521 V CB 2.254 34.058 31.823 -0.031 0.000 0.999 521 V HN 0.959 nan 8.190 nan 0.000 0.426 522 T N 1.684 116.129 114.554 -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 1.849 70.340 68.868 -0.628 0.000 1.264 522 T HN 0.646 nan 8.240 nan 0.000 0.497 523 D N 1.687 122.000 120.400 -0.146 0.000 2.458 523 D HA 0.100 4.740 4.640 0.000 0.000 0.243 523 D C -0.016 176.232 176.300 -0.088 0.000 1.146 523 D CA -0.158 53.789 54.000 -0.089 0.000 0.877 523 D CB 0.926 41.683 40.800 -0.072 0.000 1.176 523 D HN 0.218 nan 8.370 nan 0.000 0.461 524 L N 5.420 126.619 121.223 -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 -0.614 54.218 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 1.164 64.261 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