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 1g65_1_Q DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSIFS PDGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDRDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNEXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.929 174.900 0.048 0.000 0.946 7 G CA 0.000 45.124 45.100 0.040 0.000 0.502 8 Y N 4.030 124.318 120.300 -0.020 0.000 2.697 8 Y HA 0.392 4.942 4.550 -0.000 0.000 0.349 8 Y C 0.318 176.199 175.900 -0.031 0.000 1.120 8 Y CA 0.139 58.225 58.100 -0.022 0.000 1.468 8 Y CB 0.712 39.159 38.460 -0.021 0.000 1.182 8 Y HN 0.280 nan 8.280 nan 0.000 0.525 9 D N 4.298 124.403 120.400 -0.492 0.000 2.740 9 D HA 0.077 4.717 4.640 -0.000 0.000 0.301 9 D C 0.008 176.068 176.300 -0.400 0.000 1.408 9 D CA -0.378 53.414 54.000 -0.347 0.000 0.808 9 D CB -0.052 40.639 40.800 -0.181 0.000 1.128 9 D HN 0.291 nan 8.370 nan 0.000 0.465 10 R N 1.032 121.130 120.500 -0.669 0.000 2.570 10 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 10 R C -0.169 176.006 176.300 -0.208 0.000 1.039 10 R CA -0.004 55.861 56.100 -0.391 0.000 1.065 10 R CB 0.830 30.900 30.300 -0.384 0.000 0.964 10 R HN 0.256 nan 8.270 nan 0.000 0.428 11 A N 6.152 128.892 122.820 -0.133 0.000 2.410 11 A HA 0.155 4.475 4.320 -0.000 0.000 0.292 11 A C 1.322 178.867 177.584 -0.065 0.000 1.232 11 A CA -0.205 51.775 52.037 -0.095 0.000 0.893 11 A CB 0.085 19.037 19.000 -0.081 0.000 1.131 11 A HN 0.829 nan 8.150 nan 0.000 0.530 12 L N 1.928 123.121 121.223 -0.051 0.000 2.221 12 L HA 0.058 4.398 4.340 -0.000 0.000 0.202 12 L C 0.946 177.789 176.870 -0.045 0.000 1.074 12 L CA 0.469 55.298 54.840 -0.017 0.000 0.795 12 L CB -0.265 41.806 42.059 0.020 0.000 0.960 12 L HN 0.541 nan 8.230 nan 0.000 0.458 13 S N 2.060 117.711 115.700 -0.082 0.000 2.439 13 S HA 0.527 4.997 4.470 -0.000 0.000 0.282 13 S C -0.085 174.393 174.600 -0.204 0.000 1.170 13 S CA -0.346 57.772 58.200 -0.137 0.000 1.054 13 S CB 0.280 63.394 63.200 -0.143 0.000 0.956 13 S HN 0.208 nan 8.310 nan 0.000 0.490 14 I N -1.308 119.128 120.570 -0.224 0.000 3.279 14 I HA 0.695 4.865 4.170 -0.000 0.000 0.315 14 I C -1.349 174.591 176.117 -0.295 0.000 1.187 14 I CA -1.401 59.749 61.300 -0.250 0.000 0.953 14 I CB 1.276 39.221 38.000 -0.091 0.000 1.279 14 I HN 0.204 nan 8.210 nan 0.000 0.465 15 F N 1.839 121.736 119.950 -0.089 0.000 2.375 15 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 15 F C 0.938 176.655 175.800 -0.138 0.000 1.104 15 F CA -0.108 57.818 58.000 -0.124 0.000 1.149 15 F CB 1.687 40.636 39.000 -0.085 0.000 1.190 15 F HN 0.636 nan 8.300 nan 0.000 0.533 16 S N 2.036 117.741 115.700 0.009 0.000 2.621 16 S HA 0.500 4.970 4.470 -0.000 0.000 0.302 16 S C -2.137 172.443 174.600 -0.034 0.000 1.093 16 S CA -1.524 56.635 58.200 -0.069 0.000 1.017 16 S CB 1.877 64.882 63.200 -0.325 0.000 1.077 16 S HN 0.331 nan 8.310 nan 0.000 0.517 17 P HA -0.216 nan 4.420 nan 0.000 0.221 17 P C 0.628 177.902 177.300 -0.045 0.000 1.151 17 P CA 1.823 64.915 63.100 -0.013 0.000 0.843 17 P CB -0.102 31.607 31.700 0.015 0.000 0.778 18 D N -3.472 116.884 120.400 -0.074 0.000 2.369 18 D HA 0.115 4.755 4.640 -0.000 0.000 0.211 18 D C 1.115 177.378 176.300 -0.062 0.000 1.077 18 D CA 0.672 54.612 54.000 -0.100 0.000 0.842 18 D CB -0.208 40.486 40.800 -0.177 0.000 0.947 18 D HN 0.223 nan 8.370 nan 0.000 0.509 19 G N 0.782 109.565 108.800 -0.029 0.000 2.140 19 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.211 19 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.211 19 G C -0.361 174.705 174.900 0.277 0.000 1.013 19 G CA -0.295 44.825 45.100 0.033 0.000 0.705 19 G HN 0.568 nan 8.290 nan 0.000 0.508 20 H N -1.150 117.875 119.070 -0.075 0.000 2.621 20 H HA 0.597 5.153 4.556 -0.000 0.000 0.360 20 H C -0.110 175.035 175.328 -0.305 0.000 1.163 20 H CA -0.908 55.029 56.048 -0.185 0.000 1.194 20 H CB 1.933 31.482 29.762 -0.356 0.000 1.649 20 H HN 0.115 nan 8.280 nan 0.000 0.532 21 I N 3.511 123.961 120.570 -0.201 0.000 2.371 21 I HA -0.021 4.149 4.170 -0.000 0.000 0.282 21 I C 0.267 176.237 176.117 -0.245 0.000 1.031 21 I CA -0.351 60.774 61.300 -0.292 0.000 1.180 21 I CB 0.527 38.343 38.000 -0.306 0.000 1.336 21 I HN 0.523 nan 8.210 nan 0.000 0.467 22 F N 2.965 122.788 119.950 -0.212 0.000 2.025 22 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 22 F C 2.514 177.926 175.800 -0.648 0.000 1.132 22 F CA 1.512 59.202 58.000 -0.517 0.000 1.191 22 F CB -0.542 38.070 39.000 -0.647 0.000 0.963 22 F HN 0.496 nan 8.300 nan 0.000 0.481 23 Q N 0.181 119.848 119.800 -0.222 0.000 2.217 23 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 23 Q C 2.510 178.488 176.000 -0.038 0.000 0.988 23 Q CA 1.430 57.165 55.803 -0.113 0.000 0.878 23 Q CB -0.972 27.746 28.738 -0.034 0.000 0.909 23 Q HN 0.332 nan 8.270 nan 0.000 0.424 24 V N 0.406 120.284 119.914 -0.060 0.000 2.323 24 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 24 V C 2.139 178.252 176.094 0.031 0.000 1.041 24 V CA 1.826 64.118 62.300 -0.013 0.000 1.025 24 V CB -0.424 31.370 31.823 -0.048 0.000 0.656 24 V HN 0.289 nan 8.190 nan 0.000 0.451 25 E N -0.665 119.548 120.200 0.022 0.000 2.051 25 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 25 E C 2.196 178.948 176.600 0.253 0.000 0.991 25 E CA 1.527 57.999 56.400 0.119 0.000 0.799 25 E CB -0.203 29.605 29.700 0.181 0.000 0.748 25 E HN 0.634 nan 8.360 nan 0.000 0.449 26 Y N -0.120 120.252 120.300 0.120 0.000 2.333 26 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 26 Y C 2.135 178.069 175.900 0.057 0.000 1.144 26 Y CA 0.708 58.853 58.100 0.075 0.000 1.228 26 Y CB -1.084 37.414 38.460 0.063 0.000 0.985 26 Y HN 0.084 nan 8.280 nan 0.000 0.542 27 A N -0.165 122.779 122.820 0.207 0.000 1.930 27 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 27 A C 2.397 180.052 177.584 0.118 0.000 1.175 27 A CA 0.932 53.052 52.037 0.138 0.000 0.627 27 A CB -1.001 18.064 19.000 0.108 0.000 0.815 27 A HN 0.431 nan 8.150 nan 0.000 0.443 28 L N -0.493 120.800 121.223 0.117 0.000 2.079 28 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 28 L C 2.642 179.561 176.870 0.081 0.000 1.081 28 L CA 1.235 56.130 54.840 0.091 0.000 0.752 28 L CB -0.315 41.797 42.059 0.089 0.000 0.896 28 L HN 0.359 nan 8.230 nan 0.000 0.433 29 E N -0.087 120.173 120.200 0.101 0.000 2.051 29 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 29 E C 2.249 178.874 176.600 0.042 0.000 0.991 29 E CA 1.402 57.840 56.400 0.064 0.000 0.799 29 E CB -0.324 29.407 29.700 0.052 0.000 0.748 29 E HN 0.481 nan 8.360 nan 0.000 0.449 30 A N 0.928 123.782 122.820 0.057 0.000 2.024 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 30 A C 2.554 180.161 177.584 0.039 0.000 1.164 30 A CA 1.360 53.424 52.037 0.045 0.000 0.643 30 A CB -0.480 18.559 19.000 0.064 0.000 0.806 30 A HN 0.136 nan 8.150 nan 0.000 0.451 31 V N 0.006 119.947 119.914 0.045 0.000 2.323 31 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 31 V C 2.344 178.435 176.094 -0.005 0.000 1.041 31 V CA 2.199 64.515 62.300 0.028 0.000 1.025 31 V CB -0.687 31.158 31.823 0.037 0.000 0.656 31 V HN 0.544 nan 8.190 nan 0.000 0.451 32 K N 0.613 121.015 120.400 0.002 0.000 2.152 32 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 32 K C 2.214 178.800 176.600 -0.024 0.000 1.048 32 K CA 1.730 58.010 56.287 -0.012 0.000 0.933 32 K CB -0.325 32.175 32.500 -0.000 0.000 0.721 32 K HN 0.512 nan 8.250 nan 0.000 0.447 33 R N 1.136 121.625 120.500 -0.017 0.000 2.316 33 R HA -0.002 4.338 4.340 -0.000 0.000 0.202 33 R C 0.636 176.911 176.300 -0.040 0.000 1.029 33 R CA 0.642 56.727 56.100 -0.025 0.000 1.018 33 R CB -0.025 30.266 30.300 -0.015 0.000 0.888 33 R HN 0.025 nan 8.270 nan 0.000 0.471 34 G N 0.812 109.578 108.800 -0.056 0.000 2.451 34 G HA2 0.254 4.214 3.960 -0.000 0.000 0.303 34 G HA3 0.254 4.214 3.960 -0.000 0.000 0.303 34 G C -0.429 174.397 174.900 -0.123 0.000 1.166 34 G CA -0.185 44.856 45.100 -0.098 0.000 0.884 34 G HN 0.328 nan 8.290 nan 0.000 0.514 35 T N -1.994 112.469 114.554 -0.151 0.000 2.908 35 T HA 0.057 4.407 4.350 -0.000 0.000 0.325 35 T C 0.768 175.375 174.700 -0.155 0.000 1.092 35 T CA -0.382 61.633 62.100 -0.142 0.000 1.125 35 T CB 0.405 69.186 68.868 -0.145 0.000 1.016 35 T HN 0.633 nan 8.240 nan 0.000 0.550 36 C N 2.526 121.751 119.300 -0.125 0.000 2.657 36 C HA 0.693 5.153 4.460 -0.000 0.000 0.404 36 C C 0.591 175.501 174.990 -0.133 0.000 1.291 36 C CA 0.320 59.265 59.018 -0.122 0.000 2.218 36 C CB -1.158 26.520 27.740 -0.103 0.000 2.687 36 C HN 1.226 nan 8.230 nan 0.000 0.634 37 A N 4.112 126.855 122.820 -0.128 0.000 2.455 37 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 37 A C -1.013 176.507 177.584 -0.107 0.000 1.040 37 A CA -0.387 51.580 52.037 -0.117 0.000 0.697 37 A CB 1.490 20.416 19.000 -0.123 0.000 1.265 37 A HN 1.548 nan 8.150 nan 0.000 0.407 38 V N 0.940 120.798 119.914 -0.092 0.000 3.007 38 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 38 V C -0.131 175.921 176.094 -0.071 0.000 1.120 38 V CA 0.396 62.642 62.300 -0.090 0.000 0.980 38 V CB 2.325 34.099 31.823 -0.081 0.000 1.033 38 V HN 1.837 nan 8.190 nan 0.000 0.429 39 G N 3.521 112.280 108.800 -0.068 0.000 2.740 39 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 39 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 39 G C -1.372 173.508 174.900 -0.033 0.000 1.439 39 G CA 0.034 45.108 45.100 -0.044 0.000 1.066 39 G HN 1.630 nan 8.290 nan 0.000 0.527 40 V N -0.627 119.276 119.914 -0.018 0.000 2.888 40 V HA 0.893 5.013 4.120 -0.000 0.000 0.309 40 V C -0.691 175.401 176.094 -0.004 0.000 1.114 40 V CA -1.375 60.925 62.300 0.001 0.000 0.940 40 V CB 1.898 33.730 31.823 0.014 0.000 1.021 40 V HN 1.024 nan 8.190 nan 0.000 0.426 41 K N 2.893 123.292 120.400 -0.002 0.000 2.221 41 K HA 0.856 5.176 4.320 -0.000 0.000 0.258 41 K C 0.234 176.837 176.600 0.006 0.000 0.944 41 K CA -0.171 56.107 56.287 -0.016 0.000 0.823 41 K CB 2.160 34.627 32.500 -0.054 0.000 1.113 41 K HN 1.018 nan 8.250 nan 0.000 0.431 42 G N 1.541 110.354 108.800 0.022 0.000 2.666 42 G HA2 0.035 3.995 3.960 -0.000 0.000 0.207 42 G HA3 0.035 3.995 3.960 -0.000 0.000 0.207 42 G C 0.128 175.057 174.900 0.049 0.000 1.481 42 G CA -0.491 44.634 45.100 0.041 0.000 1.071 42 G HN 0.724 nan 8.290 nan 0.000 0.572 43 K N -0.087 120.352 120.400 0.065 0.000 2.352 43 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 43 K C 0.508 177.175 176.600 0.111 0.000 1.038 43 K CA 0.735 57.064 56.287 0.070 0.000 1.023 43 K CB 0.084 32.617 32.500 0.055 0.000 0.840 43 K HN 0.562 nan 8.250 nan 0.000 0.519 44 N N 0.109 118.895 118.700 0.143 0.000 2.381 44 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 44 N C -0.474 175.221 175.510 0.309 0.000 1.409 44 N CA -0.253 52.920 53.050 0.204 0.000 0.836 44 N CB -0.715 37.838 38.487 0.110 0.000 1.384 44 N HN 0.216 nan 8.380 nan 0.000 0.490 45 C N -2.366 117.121 119.300 0.312 0.000 3.253 45 C HA 0.877 5.337 4.460 -0.000 0.000 0.362 45 C C -1.276 173.785 174.990 0.117 0.000 1.487 45 C CA -0.806 58.409 59.018 0.328 0.000 1.179 45 C CB 1.381 29.234 27.740 0.188 0.000 1.660 45 C HN -0.048 nan 8.230 nan 0.000 0.438 46 V N 0.410 120.374 119.914 0.084 0.000 2.817 46 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 46 V C -0.720 175.385 176.094 0.019 0.000 1.151 46 V CA -0.346 61.951 62.300 -0.006 0.000 0.929 46 V CB 1.465 33.232 31.823 -0.093 0.000 1.030 46 V HN 0.961 nan 8.190 nan 0.000 0.427 47 V N 5.052 124.964 119.914 -0.003 0.000 2.628 47 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 47 V C -0.566 175.514 176.094 -0.024 0.000 1.045 47 V CA -0.654 61.637 62.300 -0.015 0.000 0.905 47 V CB 2.057 33.857 31.823 -0.039 0.000 0.997 47 V HN 0.688 nan 8.190 nan 0.000 0.436 48 L N 3.588 124.795 121.223 -0.026 0.000 2.404 48 L HA 0.784 5.124 4.340 -0.000 0.000 0.272 48 L C 0.289 177.134 176.870 -0.041 0.000 0.980 48 L CA -0.319 54.503 54.840 -0.030 0.000 0.836 48 L CB 1.784 43.836 42.059 -0.012 0.000 1.238 48 L HN 0.798 nan 8.230 nan 0.000 0.408 49 G N 1.581 110.347 108.800 -0.056 0.000 2.473 49 G HA2 0.711 4.671 3.960 -0.000 0.000 0.321 49 G HA3 0.711 4.671 3.960 -0.000 0.000 0.321 49 G C -1.096 173.762 174.900 -0.070 0.000 1.200 49 G CA -0.395 44.666 45.100 -0.066 0.000 0.963 49 G HN 0.626 nan 8.290 nan 0.000 0.483 50 C N 0.314 119.572 119.300 -0.070 0.000 2.880 50 C HA 0.615 5.075 4.460 -0.000 0.000 0.320 50 C C 0.003 174.945 174.990 -0.079 0.000 1.176 50 C CA -1.077 57.892 59.018 -0.083 0.000 1.390 50 C CB 1.270 28.962 27.740 -0.081 0.000 1.846 50 C HN 1.009 nan 8.230 nan 0.000 0.478 51 E N 1.533 121.679 120.200 -0.090 0.000 2.314 51 E HA 0.625 4.975 4.350 -0.000 0.000 0.262 51 E C -0.713 175.843 176.600 -0.075 0.000 1.093 51 E CA -0.594 55.760 56.400 -0.078 0.000 0.908 51 E CB 0.918 30.569 29.700 -0.081 0.000 1.091 51 E HN 0.569 nan 8.360 nan 0.000 0.425 52 R N 1.417 121.882 120.500 -0.058 0.000 2.346 52 R HA 0.280 4.620 4.340 -0.000 0.000 0.311 52 R C 0.172 176.444 176.300 -0.047 0.000 0.983 52 R CA -0.899 55.171 56.100 -0.050 0.000 0.880 52 R CB 1.513 31.792 30.300 -0.034 0.000 1.100 52 R HN 0.549 nan 8.270 nan 0.000 0.453 53 R N 0.953 121.425 120.500 -0.047 0.000 2.873 53 R HA -0.013 4.327 4.340 -0.000 0.000 0.267 53 R C -0.650 175.633 176.300 -0.029 0.000 1.009 53 R CA 0.729 56.805 56.100 -0.040 0.000 1.152 53 R CB 0.444 30.723 30.300 -0.035 0.000 1.047 53 R HN 0.608 nan 8.270 nan 0.000 0.470 54 S N 1.080 116.764 115.700 -0.025 0.000 2.612 54 S HA 0.093 4.563 4.470 -0.000 0.000 0.203 54 S C -0.016 174.574 174.600 -0.016 0.000 0.965 54 S CA -0.610 57.578 58.200 -0.020 0.000 1.157 54 S CB 1.324 64.511 63.200 -0.022 0.000 1.526 54 S HN 0.749 nan 8.310 nan 0.000 0.423 55 T N 1.787 116.332 114.554 -0.014 0.000 2.978 55 T HA 0.240 4.590 4.350 -0.000 0.000 0.262 55 T C 0.264 174.959 174.700 -0.009 0.000 1.063 55 T CA 0.767 62.861 62.100 -0.011 0.000 1.140 55 T CB 0.058 68.920 68.868 -0.009 0.000 0.886 55 T HN 0.228 nan 8.240 nan 0.000 0.470 56 L N 0.155 121.373 121.223 -0.008 0.000 2.622 56 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 56 L C -0.879 175.987 176.870 -0.006 0.000 0.996 56 L CA -0.943 53.893 54.840 -0.006 0.000 0.858 56 L CB 1.949 44.006 42.059 -0.004 0.000 1.449 56 L HN -0.158 nan 8.230 nan 0.000 0.411 57 K N 2.031 122.428 120.400 -0.005 0.000 2.501 57 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 57 K C -1.115 175.483 176.600 -0.003 0.000 0.934 57 K CA -0.451 55.834 56.287 -0.005 0.000 0.797 57 K CB 2.403 34.899 32.500 -0.006 0.000 1.270 57 K HN 0.495 nan 8.250 nan 0.000 0.431 58 L N 2.472 123.694 121.223 -0.002 0.000 0.860 58 L HA -0.013 4.327 4.340 -0.000 0.000 0.501 58 L C -0.979 175.891 176.870 0.000 0.000 0.804 58 L CA 0.451 55.291 54.840 -0.001 0.000 1.691 58 L CB -0.817 41.242 42.059 -0.001 0.000 1.357 58 L HN 0.705 nan 8.230 nan 0.000 0.326 59 Q N 0.012 119.812 119.800 0.000 0.000 2.492 59 Q HA 0.273 4.613 4.340 -0.000 0.000 0.238 59 Q C -0.165 175.837 176.000 0.003 0.000 1.045 59 Q CA 0.165 55.969 55.803 0.002 0.000 0.934 59 Q CB 0.660 29.399 28.738 0.002 0.000 1.276 59 Q HN 0.192 nan 8.270 nan 0.000 0.521 60 D N 0.946 121.349 120.400 0.004 0.000 2.493 60 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 60 D C -0.197 176.107 176.300 0.006 0.000 1.117 60 D CA -0.305 53.698 54.000 0.005 0.000 0.930 60 D CB 0.340 41.143 40.800 0.006 0.000 1.010 60 D HN 0.502 nan 8.370 nan 0.000 0.514 61 T N 2.229 116.787 114.554 0.005 0.000 4.034 61 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 61 T C 2.185 176.890 174.700 0.008 0.000 1.142 61 T CA 0.257 62.361 62.100 0.006 0.000 1.064 61 T CB -1.419 67.452 68.868 0.005 0.000 1.074 61 T HN 0.662 nan 8.240 nan 0.000 0.604 62 I N -1.438 119.138 120.570 0.010 0.000 2.811 62 I HA -0.330 3.840 4.170 -0.000 0.000 0.229 62 I C 0.922 177.048 176.117 0.014 0.000 0.854 62 I CA 1.546 62.853 61.300 0.012 0.000 1.230 62 I CB -2.742 35.264 38.000 0.010 0.000 0.953 62 I HN 0.227 nan 8.210 nan 0.000 0.389 63 T N 5.349 119.912 114.554 0.015 0.000 2.765 63 T HA 0.070 4.420 4.350 -0.000 0.000 0.275 63 T C -1.784 172.932 174.700 0.026 0.000 1.007 63 T CA -0.344 61.768 62.100 0.020 0.000 1.175 63 T CB -0.333 68.546 68.868 0.018 0.000 0.993 63 T HN 0.443 nan 8.240 nan 0.000 0.510 64 P HA 0.040 nan 4.420 nan 0.000 0.257 64 P C 0.329 177.662 177.300 0.055 0.000 1.189 64 P CA -0.164 62.959 63.100 0.039 0.000 0.780 64 P CB 0.144 31.867 31.700 0.038 0.000 0.772 65 S N 2.954 118.683 115.700 0.048 0.000 2.612 65 S HA 0.075 4.545 4.470 -0.000 0.000 0.253 65 S C 1.280 175.935 174.600 0.092 0.000 1.346 65 S CA -0.230 58.001 58.200 0.051 0.000 0.976 65 S CB 0.798 64.018 63.200 0.035 0.000 0.949 65 S HN 0.276 nan 8.310 nan 0.000 0.584 66 K N -0.602 119.849 120.400 0.085 0.000 2.243 66 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 66 K C -0.147 176.549 176.600 0.160 0.000 1.051 66 K CA 0.296 56.671 56.287 0.147 0.000 0.970 66 K CB -0.116 32.391 32.500 0.011 0.000 0.755 66 K HN 0.498 nan 8.250 nan 0.000 0.465 67 V N 1.140 121.104 119.914 0.084 0.000 2.407 67 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 67 V C -0.332 175.793 176.094 0.052 0.000 1.037 67 V CA -0.535 61.805 62.300 0.066 0.000 0.900 67 V CB 1.513 33.358 31.823 0.037 0.000 0.983 67 V HN 0.028 nan 8.190 nan 0.000 0.459 68 S N 3.940 119.665 115.700 0.041 0.000 2.536 68 S HA 0.516 4.986 4.470 -0.000 0.000 0.298 68 S C -0.487 174.119 174.600 0.010 0.000 1.083 68 S CA -0.916 57.295 58.200 0.018 0.000 0.995 68 S CB 1.643 64.841 63.200 -0.003 0.000 1.058 68 S HN 0.650 nan 8.310 nan 0.000 0.488 69 K N 2.244 122.651 120.400 0.011 0.000 2.276 69 K HA 0.316 4.636 4.320 -0.000 0.000 0.285 69 K C 0.336 176.937 176.600 0.003 0.000 1.062 69 K CA -0.473 55.821 56.287 0.011 0.000 0.918 69 K CB 0.583 33.099 32.500 0.025 0.000 1.055 69 K HN 0.396 nan 8.250 nan 0.000 0.477 70 I N 1.224 121.787 120.570 -0.011 0.000 2.585 70 I HA 0.004 4.174 4.170 -0.000 0.000 0.254 70 I C 0.613 176.737 176.117 0.012 0.000 1.129 70 I CA 1.108 62.401 61.300 -0.011 0.000 1.455 70 I CB -0.422 37.559 38.000 -0.032 0.000 1.111 70 I HN 0.664 nan 8.210 nan 0.000 0.433 71 D N -1.651 118.763 120.400 0.022 0.000 2.643 71 D HA 0.122 4.762 4.640 -0.000 0.000 0.283 71 D C 0.750 177.141 176.300 0.152 0.000 1.242 71 D CA 0.142 54.206 54.000 0.108 0.000 0.863 71 D CB 1.425 42.351 40.800 0.210 0.000 1.382 71 D HN -0.097 nan 8.370 nan 0.000 0.444 72 S N 0.059 115.886 115.700 0.212 0.000 2.571 72 S HA -0.186 4.284 4.470 -0.000 0.000 0.245 72 S C 1.035 175.788 174.600 0.254 0.000 0.976 72 S CA 1.451 59.756 58.200 0.175 0.000 0.954 72 S CB -0.579 62.686 63.200 0.108 0.000 0.756 72 S HN 0.609 nan 8.310 nan 0.000 0.535 73 H N -1.789 117.312 119.070 0.052 0.000 3.480 73 H HA 0.546 5.102 4.556 -0.000 0.000 0.257 73 H C -0.612 174.780 175.328 0.106 0.000 1.196 73 H CA -0.473 55.627 56.048 0.087 0.000 1.100 73 H CB -0.501 29.312 29.762 0.086 0.000 1.683 73 H HN 0.278 nan 8.280 nan 0.000 0.702 74 V N 1.946 121.712 119.914 -0.246 0.000 2.733 74 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 74 V C -0.091 175.952 176.094 -0.084 0.000 1.084 74 V CA -0.838 61.324 62.300 -0.231 0.000 0.905 74 V CB 2.251 33.848 31.823 -0.377 0.000 1.010 74 V HN 0.254 nan 8.190 nan 0.000 0.424 75 V N 2.716 122.607 119.914 -0.039 0.000 2.960 75 V HA 0.844 4.964 4.120 -0.000 0.000 0.315 75 V C -0.777 175.315 176.094 -0.003 0.000 1.087 75 V CA -1.031 61.264 62.300 -0.008 0.000 0.982 75 V CB 2.188 34.020 31.823 0.015 0.000 1.039 75 V HN 0.832 nan 8.190 nan 0.000 0.437 76 L N 2.434 123.662 121.223 0.008 0.000 2.470 76 L HA 0.826 5.166 4.340 -0.000 0.000 0.268 76 L C -0.365 176.540 176.870 0.059 0.000 0.964 76 L CA 0.008 54.859 54.840 0.019 0.000 0.839 76 L CB 2.105 44.157 42.059 -0.013 0.000 1.276 76 L HN 1.040 nan 8.230 nan 0.000 0.403 77 S N 3.350 119.102 115.700 0.088 0.000 2.607 77 S HA 0.850 5.320 4.470 -0.000 0.000 0.303 77 S C -0.644 174.093 174.600 0.227 0.000 1.086 77 S CA -0.659 57.633 58.200 0.154 0.000 0.995 77 S CB 1.901 65.139 63.200 0.063 0.000 1.084 77 S HN 0.703 nan 8.310 nan 0.000 0.507 78 F N -1.464 118.463 119.950 -0.038 0.000 2.754 78 F HA 0.896 5.423 4.527 -0.000 0.000 0.320 78 F C -1.154 174.625 175.800 -0.036 0.000 1.156 78 F CA -0.976 56.999 58.000 -0.040 0.000 0.950 78 F CB 1.326 40.300 39.000 -0.044 0.000 1.388 78 F HN 0.529 nan 8.300 nan 0.000 0.485 79 S N 0.383 115.947 115.700 -0.227 0.000 2.677 79 S HA 0.825 5.295 4.470 -0.000 0.000 0.283 79 S C -0.286 174.256 174.600 -0.097 0.000 1.159 79 S CA -0.162 57.831 58.200 -0.345 0.000 1.001 79 S CB 1.061 64.160 63.200 -0.168 0.000 1.032 79 S HN 1.492 nan 8.310 nan 0.000 0.487 80 G N 1.708 110.442 108.800 -0.111 0.000 2.334 80 G HA2 0.139 4.099 3.960 -0.000 0.000 0.249 80 G HA3 0.139 4.099 3.960 -0.000 0.000 0.249 80 G C -1.791 173.232 174.900 0.205 0.000 1.327 80 G CA -1.140 44.025 45.100 0.109 0.000 0.979 80 G HN 0.636 nan 8.290 nan 0.000 0.471 81 L N 1.998 123.355 121.223 0.223 0.000 2.500 81 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 81 L C 1.801 178.856 176.870 0.309 0.000 1.149 81 L CA -0.111 54.846 54.840 0.195 0.000 0.897 81 L CB 0.324 42.459 42.059 0.126 0.000 1.178 81 L HN 0.642 nan 8.230 nan 0.000 0.473 82 N N 2.633 121.519 118.700 0.310 0.000 2.043 82 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 82 N C 1.831 177.383 175.510 0.071 0.000 1.037 82 N CA 1.327 54.583 53.050 0.344 0.000 0.851 82 N CB 0.055 38.697 38.487 0.258 0.000 1.027 82 N HN 0.834 nan 8.380 nan 0.000 0.422 83 A N 1.534 124.392 122.820 0.062 0.000 1.892 83 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 83 A C 1.702 179.283 177.584 -0.005 0.000 1.188 83 A CA 1.902 53.949 52.037 0.016 0.000 0.631 83 A CB -0.578 18.438 19.000 0.028 0.000 0.822 83 A HN 0.199 nan 8.150 nan 0.000 0.447 84 D N -0.089 120.331 120.400 0.034 0.000 2.182 84 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 84 D C 2.454 178.731 176.300 -0.039 0.000 0.986 84 D CA 1.738 55.787 54.000 0.083 0.000 0.847 84 D CB -0.233 40.665 40.800 0.163 0.000 0.942 84 D HN 0.617 nan 8.370 nan 0.000 0.467 85 S N 0.012 115.559 115.700 -0.255 0.000 2.402 85 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 85 S C 1.902 176.257 174.600 -0.409 0.000 1.021 85 S CA 0.350 58.211 58.200 -0.565 0.000 0.974 85 S CB -0.177 62.088 63.200 -1.559 0.000 0.800 85 S HN 0.166 nan 8.310 nan 0.000 0.484 86 R N 0.569 120.906 120.500 -0.272 0.000 2.096 86 R HA -0.078 4.262 4.340 -0.000 0.000 0.240 86 R C 2.087 178.314 176.300 -0.122 0.000 1.139 86 R CA 1.778 57.778 56.100 -0.166 0.000 0.952 86 R CB -0.823 29.425 30.300 -0.087 0.000 0.854 86 R HN 0.396 nan 8.270 nan 0.000 0.436 87 I N 1.006 121.529 120.570 -0.078 0.000 2.208 87 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 87 I C 2.296 178.335 176.117 -0.131 0.000 1.097 87 I CA 1.417 62.699 61.300 -0.030 0.000 1.363 87 I CB -0.440 37.630 38.000 0.116 0.000 1.051 87 I HN 0.135 nan 8.210 nan 0.000 0.413 88 L N -0.629 120.415 121.223 -0.299 0.000 2.093 88 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 88 L C 2.461 179.202 176.870 -0.215 0.000 1.085 88 L CA 1.196 55.802 54.840 -0.390 0.000 0.755 88 L CB -0.510 41.215 42.059 -0.555 0.000 0.904 88 L HN 0.214 nan 8.230 nan 0.000 0.435 89 I N -0.067 120.389 120.570 -0.189 0.000 2.113 89 I HA -0.294 3.876 4.170 -0.000 0.000 0.238 89 I C 2.624 178.708 176.117 -0.055 0.000 1.070 89 I CA 1.406 62.634 61.300 -0.120 0.000 1.332 89 I CB -0.302 37.621 38.000 -0.129 0.000 1.044 89 I HN 0.244 nan 8.210 nan 0.000 0.402 90 E N 1.846 122.019 120.200 -0.045 0.000 2.033 90 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 90 E C 2.103 178.720 176.600 0.028 0.000 1.011 90 E CA 1.848 58.245 56.400 -0.006 0.000 0.815 90 E CB -0.096 29.604 29.700 0.000 0.000 0.755 90 E HN 0.244 nan 8.360 nan 0.000 0.451 91 K N -0.256 120.170 120.400 0.043 0.000 2.113 91 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 91 K C 2.152 178.894 176.600 0.237 0.000 1.047 91 K CA 1.149 57.518 56.287 0.136 0.000 0.928 91 K CB -0.241 32.332 32.500 0.122 0.000 0.716 91 K HN 0.258 nan 8.250 nan 0.000 0.446 92 A N 1.482 124.394 122.820 0.155 0.000 1.897 92 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 92 A C 2.088 179.707 177.584 0.057 0.000 1.181 92 A CA 1.008 53.149 52.037 0.173 0.000 0.620 92 A CB -0.287 18.755 19.000 0.069 0.000 0.821 92 A HN 0.190 nan 8.150 nan 0.000 0.443 93 R N -0.686 119.832 120.500 0.030 0.000 2.073 93 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 93 R C 2.077 178.382 176.300 0.008 0.000 1.134 93 R CA 1.506 57.615 56.100 0.015 0.000 0.952 93 R CB -0.719 29.588 30.300 0.011 0.000 0.850 93 R HN 0.346 nan 8.270 nan 0.000 0.433 94 V N 1.234 121.155 119.914 0.011 0.000 2.219 94 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 94 V C 2.263 178.333 176.094 -0.040 0.000 1.053 94 V CA 2.302 64.602 62.300 -0.001 0.000 1.009 94 V CB -0.486 31.346 31.823 0.015 0.000 0.636 94 V HN 0.353 nan 8.190 nan 0.000 0.445 95 E N 0.260 120.387 120.200 -0.122 0.000 2.219 95 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 95 E C 1.968 178.524 176.600 -0.074 0.000 0.998 95 E CA 1.601 57.862 56.400 -0.232 0.000 0.818 95 E CB -0.422 28.819 29.700 -0.764 0.000 0.741 95 E HN 0.580 nan 8.360 nan 0.000 0.477 96 A N 0.082 122.882 122.820 -0.034 0.000 1.898 96 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 96 A C 2.117 179.726 177.584 0.042 0.000 1.181 96 A CA 1.460 53.508 52.037 0.019 0.000 0.620 96 A CB -0.410 18.610 19.000 0.032 0.000 0.819 96 A HN 0.220 nan 8.150 nan 0.000 0.442 97 Q N -0.357 119.457 119.800 0.023 0.000 2.020 97 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 97 Q C 2.533 178.544 176.000 0.018 0.000 0.974 97 Q CA 1.635 57.451 55.803 0.022 0.000 0.829 97 Q CB -1.058 27.687 28.738 0.012 0.000 0.894 97 Q HN 0.637 nan 8.270 nan 0.000 0.433 98 S N 0.423 116.127 115.700 0.006 0.000 2.368 98 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 98 S C 1.938 176.539 174.600 0.002 0.000 1.044 98 S CA 1.701 59.898 58.200 -0.005 0.000 1.062 98 S CB -0.425 62.764 63.200 -0.018 0.000 0.931 98 S HN 0.508 nan 8.310 nan 0.000 0.440 99 H N 1.030 120.048 119.070 -0.086 0.000 2.387 99 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 99 H C 2.392 177.652 175.328 -0.114 0.000 1.099 99 H CA 1.928 57.895 56.048 -0.135 0.000 1.315 99 H CB -0.129 29.509 29.762 -0.206 0.000 1.380 99 H HN 0.435 nan 8.280 nan 0.000 0.513 100 R N -0.383 120.164 120.500 0.079 0.000 2.073 100 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 100 R C 2.567 178.843 176.300 -0.040 0.000 1.134 100 R CA 1.163 57.280 56.100 0.029 0.000 0.952 100 R CB -0.284 30.032 30.300 0.028 0.000 0.850 100 R HN 0.170 nan 8.270 nan 0.000 0.433 101 L N 0.602 121.801 121.223 -0.039 0.000 2.042 101 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 101 L C 2.325 179.150 176.870 -0.075 0.000 1.076 101 L CA 2.333 57.144 54.840 -0.047 0.000 0.749 101 L CB -0.549 41.490 42.059 -0.033 0.000 0.893 101 L HN 0.358 nan 8.230 nan 0.000 0.432 102 T N -5.100 109.384 114.554 -0.116 0.000 3.037 102 T HA 0.067 4.417 4.350 -0.000 0.000 0.252 102 T C 1.475 176.062 174.700 -0.189 0.000 1.073 102 T CA 0.177 62.195 62.100 -0.137 0.000 1.091 102 T CB 0.042 68.831 68.868 -0.132 0.000 0.935 102 T HN 0.124 nan 8.240 nan 0.000 0.488 103 L N 0.542 121.596 121.223 -0.282 0.000 2.638 103 L HA 0.422 4.762 4.340 -0.000 0.000 0.232 103 L C 0.552 177.321 176.870 -0.168 0.000 1.099 103 L CA 0.662 55.325 54.840 -0.296 0.000 0.883 103 L CB -0.902 40.804 42.059 -0.589 0.000 1.136 103 L HN 0.447 nan 8.230 nan 0.000 0.492 104 E N 1.550 121.674 120.200 -0.126 0.000 2.246 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.211 104 E C -0.551 176.019 176.600 -0.050 0.000 1.278 104 E CA 0.513 56.871 56.400 -0.070 0.000 0.694 104 E CB -0.786 28.878 29.700 -0.059 0.000 1.166 104 E HN 0.296 nan 8.360 nan 0.000 0.370 105 D N -0.756 119.630 120.400 -0.024 0.000 2.687 105 D HA 0.143 4.783 4.640 -0.000 0.000 0.213 105 D C -2.777 173.584 176.300 0.103 0.000 1.218 105 D CA -1.158 52.852 54.000 0.017 0.000 0.768 105 D CB 1.409 42.225 40.800 0.026 0.000 1.855 105 D HN -0.202 nan 8.370 nan 0.000 0.508 106 P HA 0.146 nan 4.420 nan 0.000 0.272 106 P C 0.265 177.550 177.300 -0.025 0.000 1.230 106 P CA -0.545 62.551 63.100 -0.007 0.000 0.788 106 P CB 0.519 32.060 31.700 -0.264 0.000 0.949 107 V N -0.593 119.242 119.914 -0.132 0.000 3.139 107 V HA 0.256 4.376 4.120 -0.000 0.000 0.307 107 V C 0.693 176.793 176.094 0.011 0.000 1.095 107 V CA -0.096 61.983 62.300 -0.369 0.000 1.160 107 V CB -0.689 30.974 31.823 -0.266 0.000 1.003 107 V HN 0.759 nan 8.190 nan 0.000 0.489 108 T N 0.222 114.758 114.554 -0.031 0.000 2.899 108 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 108 T C 1.021 175.732 174.700 0.018 0.000 1.004 108 T CA -0.112 62.023 62.100 0.059 0.000 1.043 108 T CB 1.428 70.333 68.868 0.061 0.000 1.013 108 T HN 0.586 nan 8.240 nan 0.000 0.518 109 V N 0.993 120.911 119.914 0.007 0.000 2.392 109 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 109 V C 2.905 178.864 176.094 -0.225 0.000 1.059 109 V CA 2.019 64.283 62.300 -0.060 0.000 1.051 109 V CB -0.990 30.861 31.823 0.047 0.000 0.658 109 V HN 1.004 nan 8.190 nan 0.000 0.455 110 E N -0.119 119.908 120.200 -0.288 0.000 2.058 110 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 110 E C 2.181 178.607 176.600 -0.289 0.000 0.997 110 E CA 1.942 58.036 56.400 -0.510 0.000 0.801 110 E CB -0.308 29.257 29.700 -0.224 0.000 0.746 110 E HN 0.691 nan 8.360 nan 0.000 0.450 111 Y N 1.282 121.454 120.300 -0.213 0.000 2.070 111 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 111 Y C 2.437 178.234 175.900 -0.171 0.000 1.148 111 Y CA 1.774 59.774 58.100 -0.167 0.000 1.125 111 Y CB -0.594 37.760 38.460 -0.177 0.000 0.975 111 Y HN 0.059 nan 8.280 nan 0.000 0.492 112 L N -0.147 121.057 121.223 -0.032 0.000 2.081 112 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 112 L C 2.013 178.783 176.870 -0.168 0.000 1.080 112 L CA 2.666 57.471 54.840 -0.058 0.000 0.754 112 L CB -1.335 40.699 42.059 -0.042 0.000 0.893 112 L HN 0.399 nan 8.230 nan 0.000 0.433 113 T N -0.614 113.772 114.554 -0.280 0.000 2.643 113 T HA -0.250 4.100 4.350 -0.000 0.000 0.264 113 T C 1.894 176.264 174.700 -0.550 0.000 1.045 113 T CA 1.729 63.615 62.100 -0.356 0.000 1.155 113 T CB -0.243 68.355 68.868 -0.450 0.000 0.863 113 T HN 0.313 nan 8.240 nan 0.000 0.420 114 R N -0.320 119.754 120.500 -0.709 0.000 2.159 114 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 114 R C 2.227 178.211 176.300 -0.528 0.000 1.131 114 R CA 1.288 56.889 56.100 -0.832 0.000 0.982 114 R CB -0.450 29.497 30.300 -0.587 0.000 0.868 114 R HN 0.497 nan 8.270 nan 0.000 0.453 115 Y N 0.258 120.223 120.300 -0.558 0.000 2.130 115 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 115 Y C 1.954 177.678 175.900 -0.294 0.000 1.124 115 Y CA 1.706 59.553 58.100 -0.421 0.000 1.118 115 Y CB -0.614 37.614 38.460 -0.387 0.000 0.994 115 Y HN -0.127 nan 8.280 nan 0.000 0.497 116 V N 1.161 120.803 119.914 -0.454 0.000 2.282 116 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 116 V C 2.755 178.596 176.094 -0.422 0.000 1.057 116 V CA 1.956 63.966 62.300 -0.484 0.000 1.032 116 V CB -1.928 29.725 31.823 -0.283 0.000 0.645 116 V HN 0.577 nan 8.190 nan 0.000 0.447 117 A N 0.911 123.513 122.820 -0.364 0.000 1.859 117 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 117 A C 2.471 179.933 177.584 -0.204 0.000 1.198 117 A CA 2.354 54.236 52.037 -0.258 0.000 0.629 117 A CB -1.503 17.275 19.000 -0.371 0.000 0.830 117 A HN 0.566 nan 8.150 nan 0.000 0.446 118 G N -0.932 107.711 108.800 -0.260 0.000 2.462 118 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.220 118 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.220 118 G C 1.426 176.247 174.900 -0.131 0.000 1.121 118 G CA 1.291 46.293 45.100 -0.163 0.000 0.758 118 G HN 0.390 nan 8.290 nan 0.000 0.559 119 V N 0.128 119.890 119.914 -0.253 0.000 2.453 119 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 119 V C 2.797 178.963 176.094 0.120 0.000 1.048 119 V CA 1.981 64.215 62.300 -0.111 0.000 1.049 119 V CB -0.578 31.050 31.823 -0.325 0.000 0.672 119 V HN 0.404 nan 8.190 nan 0.000 0.457 120 Q N -0.400 119.390 119.800 -0.016 0.000 2.016 120 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 120 Q C 2.495 178.607 176.000 0.187 0.000 0.978 120 Q CA 1.672 57.561 55.803 0.142 0.000 0.833 120 Q CB -0.363 28.378 28.738 0.005 0.000 0.895 120 Q HN 0.524 nan 8.270 nan 0.000 0.427 121 Q N 1.411 121.265 119.800 0.090 0.000 2.096 121 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 121 Q C 1.986 178.041 176.000 0.093 0.000 0.993 121 Q CA 1.741 57.590 55.803 0.077 0.000 0.862 121 Q CB -0.216 28.550 28.738 0.046 0.000 0.915 121 Q HN 0.253 nan 8.270 nan 0.000 0.416 122 R N -1.036 119.530 120.500 0.110 0.000 2.103 122 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 122 R C 2.135 178.489 176.300 0.090 0.000 1.142 122 R CA 1.860 58.013 56.100 0.088 0.000 0.960 122 R CB -0.318 30.041 30.300 0.099 0.000 0.858 122 R HN 0.319 nan 8.270 nan 0.000 0.439 123 Y N -0.423 119.894 120.300 0.028 0.000 2.616 123 Y HA -0.108 4.442 4.550 -0.000 0.000 0.296 123 Y C 2.187 178.053 175.900 -0.058 0.000 1.154 123 Y CA 1.487 59.565 58.100 -0.036 0.000 1.325 123 Y CB 0.071 38.465 38.460 -0.110 0.000 1.007 123 Y HN 0.206 nan 8.280 nan 0.000 0.542 124 T N -2.330 112.279 114.554 0.091 0.000 3.107 124 T HA 0.001 4.351 4.350 -0.000 0.000 0.249 124 T C 0.736 175.398 174.700 -0.063 0.000 1.096 124 T CA 0.302 62.405 62.100 0.004 0.000 1.012 124 T CB -0.220 68.645 68.868 -0.004 0.000 0.977 124 T HN 0.546 nan 8.240 nan 0.000 0.527 125 Q N -0.132 119.633 119.800 -0.057 0.000 2.163 125 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 125 Q C -1.145 174.802 176.000 -0.087 0.000 0.833 125 Q CA -0.594 55.157 55.803 -0.086 0.000 1.033 125 Q CB 0.460 29.151 28.738 -0.079 0.000 1.318 125 Q HN 0.214 nan 8.270 nan 0.000 0.396 126 S N -0.068 115.567 115.700 -0.109 0.000 2.542 126 S HA 0.800 5.270 4.470 -0.000 0.000 0.293 126 S C 0.052 174.574 174.600 -0.129 0.000 1.089 126 S CA -0.413 57.707 58.200 -0.133 0.000 0.961 126 S CB 1.738 64.814 63.200 -0.206 0.000 1.062 126 S HN 0.470 nan 8.310 nan 0.000 0.483 127 G N -0.136 108.591 108.800 -0.121 0.000 2.467 127 G HA2 0.464 4.424 3.960 -0.000 0.000 0.257 127 G HA3 0.464 4.424 3.960 -0.000 0.000 0.257 127 G C 1.047 175.883 174.900 -0.107 0.000 1.227 127 G CA 0.127 45.151 45.100 -0.126 0.000 0.835 127 G HN 1.550 nan 8.290 nan 0.000 0.556 128 G N -1.154 107.591 108.800 -0.091 0.000 2.179 128 G HA2 0.011 3.971 3.960 -0.000 0.000 0.260 128 G HA3 0.011 3.971 3.960 -0.000 0.000 0.260 128 G C 0.375 175.369 174.900 0.157 0.000 0.977 128 G CA 1.011 46.183 45.100 0.120 0.000 0.641 128 G HN 2.167 nan 8.290 nan 0.000 0.533 129 V N -2.275 117.656 119.914 0.028 0.000 2.962 129 V HA 0.953 5.073 4.120 -0.000 0.000 0.313 129 V C -0.028 176.083 176.094 0.028 0.000 1.099 129 V CA -0.690 61.620 62.300 0.017 0.000 0.971 129 V CB 1.843 33.613 31.823 -0.088 0.000 1.028 129 V HN 0.950 nan 8.190 nan 0.000 0.430 130 R N 2.425 122.945 120.500 0.033 0.000 2.598 130 R HA 0.756 5.096 4.340 -0.000 0.000 0.279 130 R C -2.815 173.472 176.300 -0.022 0.000 0.984 130 R CA -1.735 54.372 56.100 0.012 0.000 0.999 130 R CB 1.402 31.708 30.300 0.010 0.000 1.114 130 R HN 0.526 nan 8.270 nan 0.000 0.493 131 P HA -0.003 nan 4.420 nan 0.000 0.271 131 P C -0.951 176.276 177.300 -0.122 0.000 1.233 131 P CA -0.030 63.056 63.100 -0.024 0.000 0.789 131 P CB 0.284 32.007 31.700 0.040 0.000 0.951 132 F N 0.124 120.033 119.950 -0.069 0.000 2.467 132 F HA 0.269 4.796 4.527 -0.000 0.000 0.362 132 F C 1.707 177.488 175.800 -0.032 0.000 1.090 132 F CA 0.346 58.277 58.000 -0.115 0.000 1.202 132 F CB 0.192 39.076 39.000 -0.192 0.000 1.113 132 F HN 0.248 nan 8.300 nan 0.000 0.541 133 G N 3.782 112.679 108.800 0.162 0.000 3.458 133 G HA2 0.454 4.414 3.960 -0.000 0.000 0.256 133 G HA3 0.454 4.414 3.960 -0.000 0.000 0.256 133 G C -0.853 174.143 174.900 0.160 0.000 0.938 133 G CA -0.083 45.098 45.100 0.135 0.000 1.890 133 G HN 0.446 nan 8.290 nan 0.000 0.639 134 V N -0.405 119.606 119.914 0.162 0.000 3.048 134 V HA 0.670 4.790 4.120 -0.000 0.000 0.303 134 V C -0.500 175.659 176.094 0.108 0.000 1.214 134 V CA -0.836 61.562 62.300 0.164 0.000 0.984 134 V CB 2.293 34.183 31.823 0.112 0.000 1.054 134 V HN 0.319 nan 8.190 nan 0.000 0.430 135 S N 1.209 116.979 115.700 0.117 0.000 2.548 135 S HA 0.905 5.375 4.470 -0.000 0.000 0.286 135 S C -0.521 174.134 174.600 0.091 0.000 1.098 135 S CA -0.209 58.034 58.200 0.073 0.000 0.930 135 S CB 1.969 65.197 63.200 0.046 0.000 1.070 135 S HN 1.141 nan 8.310 nan 0.000 0.480 136 T N 0.889 115.481 114.554 0.064 0.000 2.906 136 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 136 T C -1.226 173.511 174.700 0.062 0.000 1.075 136 T CA -0.799 61.345 62.100 0.072 0.000 1.005 136 T CB 0.874 69.759 68.868 0.030 0.000 1.136 136 T HN 0.413 nan 8.240 nan 0.000 0.498 137 L N 1.929 123.187 121.223 0.058 0.000 2.349 137 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 137 L C -0.945 175.963 176.870 0.063 0.000 0.996 137 L CA -0.915 53.957 54.840 0.054 0.000 0.825 137 L CB 1.590 43.655 42.059 0.009 0.000 1.243 137 L HN 0.623 nan 8.230 nan 0.000 0.412 138 I N 3.121 123.748 120.570 0.095 0.000 2.418 138 I HA 0.738 4.908 4.170 -0.000 0.000 0.287 138 I C -0.241 175.933 176.117 0.096 0.000 1.008 138 I CA -0.188 61.155 61.300 0.072 0.000 1.104 138 I CB 1.992 40.024 38.000 0.054 0.000 1.264 138 I HN 0.661 nan 8.210 nan 0.000 0.438 139 A N 4.243 127.086 122.820 0.039 0.000 2.556 139 A HA 1.027 5.347 4.320 -0.000 0.000 0.294 139 A C -0.381 177.187 177.584 -0.026 0.000 1.091 139 A CA -0.148 51.897 52.037 0.013 0.000 0.704 139 A CB 1.947 20.939 19.000 -0.013 0.000 1.300 139 A HN 0.930 nan 8.150 nan 0.000 0.406 140 G N -0.901 107.849 108.800 -0.083 0.000 2.344 140 G HA2 0.508 4.468 3.960 -0.000 0.000 0.282 140 G HA3 0.508 4.468 3.960 -0.000 0.000 0.282 140 G C -1.723 173.094 174.900 -0.137 0.000 1.281 140 G CA -0.612 44.475 45.100 -0.020 0.000 0.877 140 G HN 0.868 nan 8.290 nan 0.000 0.494 141 F N 0.451 120.447 119.950 0.076 0.000 2.551 141 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 141 F C 0.686 176.590 175.800 0.173 0.000 1.089 141 F CA -0.743 57.324 58.000 0.112 0.000 0.915 141 F CB 2.352 41.412 39.000 0.100 0.000 1.186 141 F HN 0.395 nan 8.300 nan 0.000 0.456 142 D N 0.818 121.405 120.400 0.311 0.000 2.036 142 D HA -0.064 4.576 4.640 -0.000 0.000 0.236 142 D C 0.557 176.987 176.300 0.218 0.000 0.976 142 D CA 1.111 55.254 54.000 0.238 0.000 0.918 142 D CB -0.210 40.688 40.800 0.163 0.000 1.094 142 D HN 0.410 nan 8.370 nan 0.000 0.459 143 R N 1.053 121.568 120.500 0.025 0.000 1.620 143 R HA -0.187 4.153 4.340 -0.000 0.000 0.183 143 R C -0.394 175.932 176.300 0.043 0.000 0.543 143 R CA 0.887 56.999 56.100 0.019 0.000 0.340 143 R CB -1.215 29.091 30.300 0.010 0.000 1.560 143 R HN 0.440 nan 8.270 nan 0.000 0.569 144 D N -2.443 118.055 120.400 0.163 0.000 2.480 144 D HA -0.039 4.601 4.640 -0.000 0.000 0.276 144 D C -0.010 176.550 176.300 0.432 0.000 1.294 144 D CA -0.398 53.715 54.000 0.188 0.000 0.829 144 D CB -0.021 40.813 40.800 0.055 0.000 1.242 144 D HN 0.357 nan 8.370 nan 0.000 0.513 145 E N 3.117 123.518 120.200 0.334 0.000 2.166 145 E HA 0.187 4.537 4.350 -0.000 0.000 0.279 145 E C -2.116 174.536 176.600 0.086 0.000 1.095 145 E CA -1.861 54.664 56.400 0.209 0.000 0.888 145 E CB 0.962 30.732 29.700 0.117 0.000 1.041 145 E HN 0.005 nan 8.360 nan 0.000 0.414 146 P HA -0.008 nan 4.420 nan 0.000 0.267 146 P C -1.081 175.991 177.300 -0.380 0.000 1.200 146 P CA 0.148 62.810 63.100 -0.730 0.000 0.772 146 P CB 0.710 32.142 31.700 -0.446 0.000 0.855 147 K N 2.285 122.443 120.400 -0.402 0.000 2.397 147 K HA 0.543 4.863 4.320 -0.000 0.000 0.253 147 K C -0.777 175.774 176.600 -0.082 0.000 0.932 147 K CA -0.915 55.298 56.287 -0.124 0.000 0.795 147 K CB 2.033 34.571 32.500 0.064 0.000 1.159 147 K HN 0.383 nan 8.250 nan 0.000 0.424 148 L N 3.349 124.504 121.223 -0.114 0.000 2.438 148 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 148 L C -1.867 174.918 176.870 -0.142 0.000 0.972 148 L CA -0.454 54.360 54.840 -0.043 0.000 0.831 148 L CB 1.191 43.235 42.059 -0.025 0.000 1.273 148 L HN 0.554 nan 8.230 nan 0.000 0.405 149 Y N 2.598 122.977 120.300 0.132 0.000 2.581 149 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 149 Y C -0.606 175.421 175.900 0.212 0.000 1.036 149 Y CA -0.595 57.630 58.100 0.208 0.000 1.042 149 Y CB 2.105 40.658 38.460 0.154 0.000 1.289 149 Y HN 0.564 nan 8.280 nan 0.000 0.471 150 Q N 1.526 121.593 119.800 0.446 0.000 2.359 150 Q HA 0.596 4.936 4.340 -0.000 0.000 0.274 150 Q C -1.545 174.631 176.000 0.294 0.000 1.074 150 Q CA -0.720 55.254 55.803 0.285 0.000 0.810 150 Q CB 2.636 31.492 28.738 0.197 0.000 1.342 150 Q HN 0.857 nan 8.270 nan 0.000 0.427 151 T N -0.102 114.559 114.554 0.179 0.000 2.907 151 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 151 T C -0.709 174.052 174.700 0.101 0.000 1.043 151 T CA -0.693 61.500 62.100 0.154 0.000 1.003 151 T CB 1.873 70.780 68.868 0.065 0.000 1.084 151 T HN 0.669 nan 8.240 nan 0.000 0.483 152 E N 1.324 121.584 120.200 0.100 0.000 2.359 152 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 152 E C -2.524 174.119 176.600 0.072 0.000 0.920 152 E CA -2.607 53.840 56.400 0.079 0.000 0.788 152 E CB 1.590 31.340 29.700 0.084 0.000 1.279 152 E HN 0.223 nan 8.360 nan 0.000 0.438 153 P HA -0.248 nan 4.420 nan 0.000 0.218 153 P C 1.365 178.716 177.300 0.084 0.000 1.146 153 P CA 2.004 65.162 63.100 0.097 0.000 0.813 153 P CB 0.071 31.832 31.700 0.101 0.000 0.778 154 S N -2.080 113.659 115.700 0.065 0.000 2.402 154 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 154 S C 1.849 176.486 174.600 0.063 0.000 1.021 154 S CA 1.270 59.499 58.200 0.049 0.000 0.974 154 S CB -1.240 61.984 63.200 0.039 0.000 0.800 154 S HN 0.297 nan 8.310 nan 0.000 0.484 155 G N 0.137 108.984 108.800 0.077 0.000 2.211 155 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.201 155 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.201 155 G C -0.061 174.924 174.900 0.142 0.000 0.997 155 G CA -0.133 45.016 45.100 0.081 0.000 0.652 155 G HN 0.497 nan 8.290 nan 0.000 0.500 156 I N 1.761 122.413 120.570 0.136 0.000 2.836 156 I HA 0.562 4.732 4.170 -0.000 0.000 0.285 156 I C 0.456 176.725 176.117 0.253 0.000 1.174 156 I CA -0.406 60.989 61.300 0.158 0.000 1.405 156 I CB 0.373 38.423 38.000 0.084 0.000 1.385 156 I HN 0.408 nan 8.210 nan 0.000 0.594 157 Y N 3.407 123.749 120.300 0.069 0.000 2.655 157 Y HA 0.858 5.408 4.550 -0.000 0.000 0.336 157 Y C -0.819 175.162 175.900 0.134 0.000 1.154 157 Y CA -1.143 57.027 58.100 0.116 0.000 1.055 157 Y CB 0.977 39.487 38.460 0.084 0.000 1.295 157 Y HN 0.639 nan 8.280 nan 0.000 0.465 158 S N -0.287 115.522 115.700 0.182 0.000 2.688 158 S HA 0.599 5.069 4.470 -0.000 0.000 0.266 158 S C -1.337 173.263 174.600 0.000 0.000 1.061 158 S CA -0.635 57.552 58.200 -0.020 0.000 0.844 158 S CB 0.441 63.508 63.200 -0.221 0.000 1.103 158 S HN 1.561 nan 8.310 nan 0.000 0.471 159 S N -0.637 114.819 115.700 -0.407 0.000 2.690 159 S HA 0.892 5.362 4.470 -0.000 0.000 0.291 159 S C -1.481 172.679 174.600 -0.733 0.000 1.138 159 S CA -0.715 57.084 58.200 -0.669 0.000 1.013 159 S CB 0.479 63.099 63.200 -0.967 0.000 1.053 159 S HN 0.828 nan 8.310 nan 0.000 0.539 160 W N -0.498 120.639 121.300 -0.272 0.000 3.127 160 W HA 0.497 5.157 4.660 -0.000 0.000 0.330 160 W C 0.893 177.326 176.519 -0.143 0.000 1.187 160 W CA -0.733 56.517 57.345 -0.157 0.000 1.198 160 W CB 1.784 31.182 29.460 -0.104 0.000 1.408 160 W HN 0.669 nan 8.180 nan 0.000 0.529 161 S N 1.098 116.888 115.700 0.151 0.000 2.406 161 S HA 0.341 4.811 4.470 -0.000 0.000 0.228 161 S C 0.448 175.102 174.600 0.089 0.000 1.020 161 S CA 1.030 59.271 58.200 0.069 0.000 0.965 161 S CB 0.025 63.256 63.200 0.052 0.000 0.798 161 S HN 0.517 nan 8.310 nan 0.000 0.488 162 A N 0.278 123.190 122.820 0.152 0.000 2.605 162 A HA 0.761 5.081 4.320 -0.000 0.000 0.294 162 A C -1.220 176.369 177.584 0.009 0.000 1.062 162 A CA -0.610 51.468 52.037 0.068 0.000 0.682 162 A CB 1.583 20.612 19.000 0.049 0.000 1.278 162 A HN 0.091 nan 8.150 nan 0.000 0.410 163 Q N -0.279 119.438 119.800 -0.139 0.000 2.756 163 Q HA 0.735 5.075 4.340 -0.000 0.000 0.295 163 Q C -1.031 174.796 176.000 -0.289 0.000 0.903 163 Q CA 0.363 55.931 55.803 -0.391 0.000 0.768 163 Q CB 1.635 29.845 28.738 -0.879 0.000 1.472 163 Q HN 1.742 nan 8.270 nan 0.000 0.416 164 T N 0.887 115.245 114.554 -0.326 0.000 2.821 164 T HA 0.848 5.198 4.350 -0.000 0.000 0.306 164 T C -1.505 173.066 174.700 -0.216 0.000 1.313 164 T CA -0.041 61.932 62.100 -0.213 0.000 1.012 164 T CB 0.781 69.561 68.868 -0.147 0.000 1.298 164 T HN 0.888 nan 8.240 nan 0.000 0.502 165 I N -0.751 119.726 120.570 -0.155 0.000 3.102 165 I HA 0.889 5.059 4.170 -0.000 0.000 0.310 165 I C 0.159 176.212 176.117 -0.108 0.000 1.246 165 I CA -0.635 60.590 61.300 -0.124 0.000 0.979 165 I CB 1.667 39.605 38.000 -0.102 0.000 1.267 165 I HN 1.269 nan 8.210 nan 0.000 0.451 166 G N 2.545 111.292 108.800 -0.088 0.000 2.566 166 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.599 166 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.599 166 G C -0.597 174.260 174.900 -0.072 0.000 1.292 166 G CA -0.425 44.621 45.100 -0.090 0.000 0.922 166 G HN 1.271 nan 8.290 nan 0.000 0.514 167 R N 0.159 120.617 120.500 -0.069 0.000 2.585 167 R HA 0.329 4.669 4.340 -0.000 0.000 0.275 167 R C 0.720 176.987 176.300 -0.055 0.000 1.018 167 R CA 0.816 56.884 56.100 -0.054 0.000 1.072 167 R CB -0.347 29.922 30.300 -0.052 0.000 0.953 167 R HN 1.111 nan 8.270 nan 0.000 0.419 168 N N 0.308 118.982 118.700 -0.043 0.000 2.800 168 N HA -0.268 4.472 4.740 -0.000 0.000 0.250 168 N C 0.419 175.901 175.510 -0.046 0.000 1.078 168 N CA 1.089 54.115 53.050 -0.040 0.000 0.804 168 N CB -0.897 37.564 38.487 -0.043 0.000 1.135 168 N HN 0.864 nan 8.380 nan 0.000 0.565 169 S N -0.546 115.121 115.700 -0.055 0.000 2.419 169 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 169 S C 1.663 176.232 174.600 -0.052 0.000 1.016 169 S CA 1.065 59.224 58.200 -0.068 0.000 0.974 169 S CB 0.000 63.148 63.200 -0.086 0.000 0.786 169 S HN 0.272 nan 8.310 nan 0.000 0.492 170 K N 1.378 121.757 120.400 -0.035 0.000 2.097 170 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 170 K C 2.275 178.872 176.600 -0.005 0.000 1.049 170 K CA 1.881 58.157 56.287 -0.019 0.000 0.933 170 K CB -0.835 31.660 32.500 -0.009 0.000 0.717 170 K HN 0.484 nan 8.250 nan 0.000 0.442 171 T N -0.322 114.228 114.554 -0.006 0.000 2.732 171 T HA -0.111 4.239 4.350 -0.000 0.000 0.261 171 T C 1.750 176.468 174.700 0.030 0.000 1.040 171 T CA 1.359 63.465 62.100 0.010 0.000 1.145 171 T CB -0.383 68.483 68.868 -0.003 0.000 0.866 171 T HN 0.085 nan 8.240 nan 0.000 0.427 172 V N 1.550 121.466 119.914 0.003 0.000 2.490 172 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 172 V C 2.554 178.686 176.094 0.064 0.000 1.061 172 V CA 1.879 64.189 62.300 0.016 0.000 1.064 172 V CB -0.525 31.265 31.823 -0.054 0.000 0.670 172 V HN 0.338 nan 8.190 nan 0.000 0.461 173 R N -0.452 120.055 120.500 0.012 0.000 2.083 173 R HA -0.214 4.125 4.340 -0.000 0.000 0.237 173 R C 2.282 178.609 176.300 0.045 0.000 1.137 173 R CA 2.204 58.302 56.100 -0.003 0.000 0.951 173 R CB -0.270 30.004 30.300 -0.044 0.000 0.851 173 R HN 0.522 nan 8.270 nan 0.000 0.434 174 E N 0.014 120.246 120.200 0.053 0.000 2.049 174 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 174 E C 1.547 178.197 176.600 0.083 0.000 1.007 174 E CA 1.607 58.041 56.400 0.057 0.000 0.809 174 E CB -0.490 29.242 29.700 0.053 0.000 0.749 174 E HN 0.369 nan 8.360 nan 0.000 0.450 175 F N 0.628 120.568 119.950 -0.017 0.000 2.120 175 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 175 F C 1.841 177.634 175.800 -0.011 0.000 1.095 175 F CA 1.434 59.426 58.000 -0.013 0.000 1.249 175 F CB -0.132 38.857 39.000 -0.017 0.000 0.995 175 F HN -0.007 nan 8.300 nan 0.000 0.480 176 L N 0.021 121.365 121.223 0.201 0.000 2.056 176 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 176 L C 2.396 179.258 176.870 -0.014 0.000 1.078 176 L CA 1.569 56.465 54.840 0.094 0.000 0.749 176 L CB -0.916 41.203 42.059 0.100 0.000 0.901 176 L HN 0.160 nan 8.230 nan 0.000 0.433 177 E N 0.269 120.469 120.200 -0.000 0.000 2.118 177 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 177 E C 2.082 178.650 176.600 -0.053 0.000 0.992 177 E CA 0.983 57.379 56.400 -0.006 0.000 0.804 177 E CB 0.049 29.757 29.700 0.012 0.000 0.741 177 E HN 0.425 nan 8.360 nan 0.000 0.458 178 K N 0.507 120.839 120.400 -0.114 0.000 2.098 178 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 178 K C 0.756 177.227 176.600 -0.216 0.000 1.051 178 K CA 0.292 56.485 56.287 -0.157 0.000 0.957 178 K CB -0.199 32.192 32.500 -0.182 0.000 0.738 178 K HN 0.040 nan 8.250 nan 0.000 0.447 179 N N 3.125 121.613 118.700 -0.353 0.000 2.482 179 N HA 0.002 4.742 4.740 -0.000 0.000 0.242 179 N C 0.062 175.485 175.510 -0.146 0.000 1.100 179 N CA 0.159 53.010 53.050 -0.331 0.000 0.946 179 N CB 0.788 38.890 38.487 -0.641 0.000 1.227 179 N HN 0.244 nan 8.380 nan 0.000 0.508 183 P HA 0.058 nan 4.420 nan 0.000 0.225 183 P C 0.645 177.971 177.300 0.043 0.000 1.054 183 P CA 0.690 63.813 63.100 0.039 0.000 1.244 183 P CB -0.497 31.229 31.700 0.042 0.000 1.310 184 A N 2.489 125.334 122.820 0.041 0.000 2.292 184 A HA -0.009 4.311 4.320 -0.000 0.000 0.205 184 A C 0.712 178.326 177.584 0.049 0.000 1.243 184 A CA 1.155 53.218 52.037 0.043 0.000 0.783 184 A CB -0.545 18.477 19.000 0.036 0.000 0.760 184 A HN 0.411 nan 8.150 nan 0.000 0.498 185 T N -3.116 111.471 114.554 0.056 0.000 2.885 185 T HA 0.268 4.618 4.350 -0.000 0.000 0.322 185 T C 1.014 175.754 174.700 0.067 0.000 1.387 185 T CA -0.238 61.899 62.100 0.061 0.000 1.041 185 T CB 1.615 70.521 68.868 0.062 0.000 1.287 185 T HN -0.111 nan 8.240 nan 0.000 0.491 186 V N 1.163 121.119 119.914 0.070 0.000 2.282 186 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 186 V C 2.510 178.651 176.094 0.077 0.000 1.057 186 V CA 2.521 64.862 62.300 0.068 0.000 1.032 186 V CB -0.561 31.303 31.823 0.070 0.000 0.645 186 V HN 0.995 nan 8.190 nan 0.000 0.447 187 E N 0.566 120.842 120.200 0.126 0.000 2.012 187 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 187 E C 2.294 179.022 176.600 0.213 0.000 1.007 187 E CA 1.795 58.334 56.400 0.231 0.000 0.816 187 E CB -0.224 29.596 29.700 0.201 0.000 0.762 187 E HN 0.843 nan 8.360 nan 0.000 0.451 188 E N 0.250 120.535 120.200 0.142 0.000 2.153 188 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 188 E C 2.380 179.029 176.600 0.082 0.000 0.988 188 E CA 1.119 57.591 56.400 0.119 0.000 0.811 188 E CB -0.637 29.114 29.700 0.086 0.000 0.746 188 E HN 0.330 nan 8.360 nan 0.000 0.466 189 C N 1.044 120.375 119.300 0.052 0.000 2.453 189 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 189 C C 2.743 177.714 174.990 -0.032 0.000 1.262 189 C CA 0.686 59.717 59.018 0.022 0.000 1.718 189 C CB -0.825 26.928 27.740 0.022 0.000 2.031 189 C HN 0.356 nan 8.230 nan 0.000 0.480 190 V N 1.802 121.652 119.914 -0.106 0.000 2.287 190 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 190 V C 2.592 178.492 176.094 -0.323 0.000 1.053 190 V CA 2.440 64.549 62.300 -0.320 0.000 1.027 190 V CB -0.935 30.485 31.823 -0.672 0.000 0.646 190 V HN 0.647 nan 8.190 nan 0.000 0.447 191 K N -0.030 120.289 120.400 -0.135 0.000 1.987 191 K HA -0.272 4.048 4.320 -0.000 0.000 0.216 191 K C 2.229 178.872 176.600 0.071 0.000 1.051 191 K CA 2.298 58.653 56.287 0.113 0.000 0.942 191 K CB -0.499 32.161 32.500 0.266 0.000 0.722 191 K HN 0.281 nan 8.250 nan 0.000 0.444 192 L N 1.647 122.929 121.223 0.099 0.000 2.089 192 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 192 L C 2.105 179.046 176.870 0.117 0.000 1.079 192 L CA 2.198 57.137 54.840 0.164 0.000 0.758 192 L CB -0.888 41.253 42.059 0.138 0.000 0.891 192 L HN 0.369 nan 8.230 nan 0.000 0.433 193 T N -1.539 113.021 114.554 0.010 0.000 2.777 193 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 193 T C 1.917 176.560 174.700 -0.096 0.000 1.040 193 T CA 1.539 63.613 62.100 -0.043 0.000 1.141 193 T CB -0.307 68.514 68.868 -0.079 0.000 0.868 193 T HN 0.236 nan 8.240 nan 0.000 0.444 194 V N 1.348 121.200 119.914 -0.104 0.000 2.307 194 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 194 V C 2.574 178.580 176.094 -0.146 0.000 1.045 194 V CA 1.452 63.689 62.300 -0.105 0.000 1.024 194 V CB -0.644 31.147 31.823 -0.054 0.000 0.651 194 V HN 0.322 nan 8.190 nan 0.000 0.449 195 R N 1.202 121.627 120.500 -0.125 0.000 2.097 195 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 195 R C 2.741 178.568 176.300 -0.789 0.000 1.135 195 R CA 2.242 58.183 56.100 -0.265 0.000 0.934 195 R CB -0.771 29.564 30.300 0.058 0.000 0.846 195 R HN 0.722 nan 8.270 nan 0.000 0.431 196 S N 1.138 116.296 115.700 -0.904 0.000 2.359 196 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 196 S C 2.097 176.398 174.600 -0.498 0.000 1.039 196 S CA 1.325 58.948 58.200 -0.962 0.000 1.042 196 S CB -0.769 62.299 63.200 -0.220 0.000 0.915 196 S HN 0.261 nan 8.310 nan 0.000 0.439 197 L N 0.924 121.970 121.223 -0.295 0.000 2.042 197 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 197 L C 2.744 179.498 176.870 -0.193 0.000 1.076 197 L CA 1.327 56.048 54.840 -0.197 0.000 0.749 197 L CB -0.601 41.373 42.059 -0.140 0.000 0.893 197 L HN 0.352 nan 8.230 nan 0.000 0.432 198 L N -0.591 120.503 121.223 -0.215 0.000 2.013 198 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 198 L C 2.589 179.362 176.870 -0.162 0.000 1.073 198 L CA 1.158 55.900 54.840 -0.163 0.000 0.753 198 L CB -0.729 41.242 42.059 -0.147 0.000 0.890 198 L HN 0.315 nan 8.230 nan 0.000 0.432 199 E N -0.381 119.675 120.200 -0.240 0.000 2.301 199 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 199 E C 1.806 178.343 176.600 -0.104 0.000 1.017 199 E CA 1.309 57.608 56.400 -0.168 0.000 0.831 199 E CB -0.202 29.372 29.700 -0.210 0.000 0.742 199 E HN 0.466 nan 8.360 nan 0.000 0.491 200 V N -1.299 118.548 119.914 -0.112 0.000 3.368 200 V HA -0.002 4.118 4.120 -0.000 0.000 0.255 200 V C 2.048 178.099 176.094 -0.072 0.000 1.466 200 V CA 0.206 62.459 62.300 -0.079 0.000 1.095 200 V CB 0.415 32.193 31.823 -0.076 0.000 0.899 200 V HN -0.048 nan 8.190 nan 0.000 0.440 201 V N -0.132 119.731 119.914 -0.084 0.000 2.469 201 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 201 V C 0.806 176.866 176.094 -0.056 0.000 1.064 201 V CA 1.294 63.552 62.300 -0.070 0.000 1.066 201 V CB -0.676 31.102 31.823 -0.074 0.000 0.667 201 V HN 0.791 nan 8.190 nan 0.000 0.461 202 Q N 0.010 119.776 119.800 -0.057 0.000 2.382 202 Q HA -0.136 4.204 4.340 -0.000 0.000 0.345 202 Q C 0.377 176.355 176.000 -0.036 0.000 1.350 202 Q CA 1.014 56.791 55.803 -0.043 0.000 0.892 202 Q CB -2.299 26.418 28.738 -0.035 0.000 1.058 202 Q HN 0.709 nan 8.270 nan 0.000 0.318 207 A N 2.816 125.631 122.820 -0.008 0.000 1.851 207 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 207 A C 2.163 179.744 177.584 -0.005 0.000 1.195 207 A CA 2.303 54.340 52.037 -0.001 0.000 0.622 207 A CB -0.291 18.712 19.000 0.006 0.000 0.831 207 A HN 1.191 nan 8.150 nan 0.000 0.444 208 K N 0.137 120.534 120.400 -0.006 0.000 2.574 208 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 208 K C 0.908 177.499 176.600 -0.014 0.000 1.035 208 K CA 1.580 57.863 56.287 -0.007 0.000 0.982 208 K CB -0.635 31.861 32.500 -0.005 0.000 0.795 208 K HN 0.598 nan 8.250 nan 0.000 0.491 209 N N -0.234 118.455 118.700 -0.020 0.000 2.299 209 N HA 0.184 4.924 4.740 -0.000 0.000 0.187 209 N C -0.518 174.971 175.510 -0.036 0.000 1.099 209 N CA -0.047 52.986 53.050 -0.029 0.000 0.867 209 N CB 0.380 38.847 38.487 -0.032 0.000 0.974 209 N HN 0.181 nan 8.380 nan 0.000 0.477 210 I N 1.164 121.716 120.570 -0.031 0.000 2.569 210 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 210 I C -0.872 175.227 176.117 -0.030 0.000 1.028 210 I CA -0.735 60.541 61.300 -0.039 0.000 1.082 210 I CB 2.100 40.075 38.000 -0.042 0.000 1.264 210 I HN 0.014 nan 8.210 nan 0.000 0.429 211 E N 6.580 126.758 120.200 -0.037 0.000 2.263 211 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 211 E C -1.654 174.923 176.600 -0.038 0.000 0.884 211 E CA -0.768 55.615 56.400 -0.028 0.000 0.766 211 E CB 2.633 32.322 29.700 -0.018 0.000 1.196 211 E HN 0.266 nan 8.360 nan 0.000 0.416 212 I N 2.009 122.555 120.570 -0.040 0.000 2.646 212 I HA 0.451 4.621 4.170 -0.000 0.000 0.299 212 I C -0.418 175.678 176.117 -0.034 0.000 1.036 212 I CA -0.690 60.577 61.300 -0.054 0.000 1.074 212 I CB 2.139 40.080 38.000 -0.098 0.000 1.258 212 I HN 0.660 nan 8.210 nan 0.000 0.430 213 T N 4.433 118.970 114.554 -0.028 0.000 2.886 213 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 213 T C -0.565 174.134 174.700 -0.001 0.000 1.012 213 T CA -0.413 61.683 62.100 -0.006 0.000 0.982 213 T CB 2.444 71.316 68.868 0.007 0.000 1.018 213 T HN 0.232 nan 8.240 nan 0.000 0.451 214 V N 3.289 123.213 119.914 0.017 0.000 2.555 214 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 214 V C -0.213 175.926 176.094 0.075 0.000 1.038 214 V CA -0.925 61.398 62.300 0.038 0.000 0.887 214 V CB 1.722 33.564 31.823 0.032 0.000 0.991 214 V HN 0.774 nan 8.190 nan 0.000 0.434 215 V N 2.114 122.102 119.914 0.123 0.000 2.444 215 V HA 0.703 4.823 4.120 -0.000 0.000 0.294 215 V C -0.534 175.773 176.094 0.354 0.000 1.022 215 V CA -0.563 61.857 62.300 0.200 0.000 0.850 215 V CB 1.406 33.349 31.823 0.200 0.000 0.992 215 V HN 0.851 nan 8.190 nan 0.000 0.426 216 K N 4.486 125.011 120.400 0.208 0.000 2.280 216 K HA 0.660 4.980 4.320 -0.000 0.000 0.234 216 K C -2.689 173.646 176.600 -0.441 0.000 1.028 216 K CA -2.119 54.170 56.287 0.004 0.000 0.882 216 K CB 2.036 34.510 32.500 -0.043 0.000 1.194 216 K HN 0.456 nan 8.250 nan 0.000 0.458 217 P HA -0.060 nan 4.420 nan 0.000 0.271 217 P C -1.175 175.915 177.300 -0.351 0.000 1.244 217 P CA 0.255 62.759 63.100 -0.994 0.000 0.793 217 P CB 0.268 31.497 31.700 -0.785 0.000 0.984 218 D N 0.439 120.718 120.400 -0.201 0.000 2.803 218 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 218 D C -0.361 175.919 176.300 -0.035 0.000 1.182 218 D CA 1.271 55.221 54.000 -0.084 0.000 0.726 218 D CB -1.641 39.108 40.800 -0.086 0.000 0.987 218 D HN 0.452 nan 8.370 nan 0.000 0.412 219 S N -1.096 114.622 115.700 0.030 0.000 3.445 219 S HA -0.260 4.210 4.470 -0.000 0.000 0.319 219 S C 0.122 174.746 174.600 0.041 0.000 1.209 219 S CA 1.104 59.342 58.200 0.064 0.000 0.934 219 S CB -0.525 62.699 63.200 0.041 0.000 0.999 219 S HN 0.612 nan 8.310 nan 0.000 0.582 220 D N 1.148 121.558 120.400 0.018 0.000 2.456 220 D HA 0.533 5.173 4.640 -0.000 0.000 0.219 220 D C -0.268 176.061 176.300 0.049 0.000 1.126 220 D CA -0.061 53.949 54.000 0.017 0.000 0.890 220 D CB 0.095 40.887 40.800 -0.015 0.000 1.025 220 D HN 0.422 nan 8.370 nan 0.000 0.511 221 I N 3.346 123.948 120.570 0.054 0.000 2.436 221 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 221 I C -0.719 175.425 176.117 0.045 0.000 1.010 221 I CA -1.089 60.248 61.300 0.062 0.000 1.098 221 I CB 2.274 40.315 38.000 0.068 0.000 1.266 221 I HN 0.028 nan 8.210 nan 0.000 0.434 222 V N 6.240 126.179 119.914 0.042 0.000 2.686 222 V HA 0.797 4.917 4.120 -0.000 0.000 0.306 222 V C -0.564 175.547 176.094 0.027 0.000 1.065 222 V CA -0.261 62.059 62.300 0.033 0.000 0.894 222 V CB 1.875 33.717 31.823 0.032 0.000 1.004 222 V HN 0.784 nan 8.190 nan 0.000 0.424 223 A N 7.402 130.236 122.820 0.023 0.000 2.289 223 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 223 A C -0.492 177.103 177.584 0.018 0.000 1.208 223 A CA -0.594 51.453 52.037 0.017 0.000 0.845 223 A CB 0.468 19.478 19.000 0.017 0.000 1.125 223 A HN 0.799 nan 8.150 nan 0.000 0.517 224 L N 1.953 123.184 121.223 0.013 0.000 2.452 224 L HA 0.240 4.580 4.340 -0.000 0.000 0.267 224 L C 1.198 178.083 176.870 0.026 0.000 1.188 224 L CA 0.450 55.304 54.840 0.024 0.000 0.821 224 L CB 0.505 42.576 42.059 0.020 0.000 1.102 224 L HN 0.864 nan 8.230 nan 0.000 0.470 225 S N 0.243 115.965 115.700 0.036 0.000 2.580 225 S HA 0.175 4.645 4.470 -0.000 0.000 0.274 225 S C 1.279 175.898 174.600 0.032 0.000 1.329 225 S CA -0.457 57.761 58.200 0.031 0.000 1.036 225 S CB 0.840 64.059 63.200 0.032 0.000 0.919 225 S HN 0.541 nan 8.310 nan 0.000 0.515 226 S N 1.892 117.605 115.700 0.023 0.000 2.413 226 S HA -0.213 4.257 4.470 -0.000 0.000 0.237 226 S C 1.519 176.137 174.600 0.029 0.000 1.044 226 S CA 1.981 60.194 58.200 0.021 0.000 1.024 226 S CB -0.511 62.697 63.200 0.014 0.000 0.829 226 S HN 0.827 nan 8.310 nan 0.000 0.475 227 E N 1.294 121.512 120.200 0.031 0.000 2.033 227 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 227 E C 2.099 178.731 176.600 0.053 0.000 0.979 227 E CA 0.871 57.291 56.400 0.033 0.000 0.802 227 E CB -0.394 29.320 29.700 0.023 0.000 0.763 227 E HN 0.536 nan 8.360 nan 0.000 0.449 228 E N 0.273 120.515 120.200 0.070 0.000 2.171 228 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 228 E C 2.000 178.734 176.600 0.224 0.000 0.997 228 E CA 0.986 57.458 56.400 0.119 0.000 0.810 228 E CB -0.208 29.573 29.700 0.134 0.000 0.738 228 E HN 0.293 nan 8.360 nan 0.000 0.467 229 I N 0.937 121.608 120.570 0.168 0.000 2.233 229 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 229 I C 2.313 178.525 176.117 0.158 0.000 1.093 229 I CA 0.648 62.054 61.300 0.177 0.000 1.380 229 I CB -0.327 37.711 38.000 0.064 0.000 1.067 229 I HN 0.064 nan 8.210 nan 0.000 0.413 230 N N 1.035 119.786 118.700 0.086 0.000 2.192 230 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 230 N C 1.860 177.397 175.510 0.044 0.000 1.013 230 N CA 1.515 54.597 53.050 0.052 0.000 0.863 230 N CB -0.069 38.435 38.487 0.029 0.000 0.990 230 N HN 0.385 nan 8.380 nan 0.000 0.430 231 Q N -1.511 118.312 119.800 0.039 0.000 2.119 231 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 231 Q C 1.559 177.511 176.000 -0.078 0.000 0.972 231 Q CA 1.131 56.910 55.803 -0.041 0.000 0.847 231 Q CB -0.165 28.516 28.738 -0.095 0.000 0.903 231 Q HN 0.568 nan 8.270 nan 0.000 0.433 232 Y N -0.041 120.259 120.300 -0.001 0.000 2.200 232 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 232 Y C 2.400 178.296 175.900 -0.006 0.000 1.137 232 Y CA 0.923 59.023 58.100 -0.001 0.000 1.163 232 Y CB -0.173 38.286 38.460 -0.001 0.000 0.988 232 Y HN -0.117 nan 8.280 nan 0.000 0.518 233 V N -0.657 119.339 119.914 0.136 0.000 2.332 233 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 233 V C 2.168 178.282 176.094 0.034 0.000 1.055 233 V CA 2.406 64.745 62.300 0.064 0.000 1.038 233 V CB -1.076 30.770 31.823 0.037 0.000 0.651 233 V HN 0.457 nan 8.190 nan 0.000 0.450 234 T N -0.882 113.683 114.554 0.018 0.000 2.614 234 T HA -0.307 4.043 4.350 -0.000 0.000 0.263 234 T C 1.933 176.629 174.700 -0.007 0.000 1.055 234 T CA 2.005 64.104 62.100 -0.002 0.000 1.162 234 T CB -0.310 68.548 68.868 -0.015 0.000 0.863 234 T HN 0.494 nan 8.240 nan 0.000 0.414 235 Q N 0.024 119.807 119.800 -0.027 0.000 2.181 235 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 235 Q C 2.280 178.284 176.000 0.007 0.000 0.980 235 Q CA 1.211 56.996 55.803 -0.030 0.000 0.862 235 Q CB -0.286 28.403 28.738 -0.083 0.000 0.905 235 Q HN 0.558 nan 8.270 nan 0.000 0.429 236 I N 0.312 120.902 120.570 0.033 0.000 2.252 236 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 236 I C 2.039 178.178 176.117 0.036 0.000 1.102 236 I CA 1.010 62.341 61.300 0.053 0.000 1.385 236 I CB -0.222 37.822 38.000 0.072 0.000 1.064 236 I HN 0.230 nan 8.210 nan 0.000 0.414 237 E N 0.431 120.645 120.200 0.022 0.000 2.401 237 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 237 E C 1.962 178.571 176.600 0.015 0.000 1.023 237 E CA 0.728 57.138 56.400 0.016 0.000 0.859 237 E CB 0.092 29.797 29.700 0.008 0.000 0.780 237 E HN 0.595 nan 8.360 nan 0.000 0.523 238 Q N -0.042 119.767 119.800 0.015 0.000 2.250 238 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 238 Q C 0.843 176.855 176.000 0.020 0.000 0.941 238 Q CA 0.309 56.119 55.803 0.012 0.000 0.872 238 Q CB 0.327 29.068 28.738 0.005 0.000 0.965 238 Q HN 0.115 nan 8.270 nan 0.000 0.480 239 E N 0.776 120.994 120.200 0.030 0.000 2.452 239 E HA 0.016 4.366 4.350 -0.000 0.000 0.293 239 E C 0.132 176.759 176.600 0.045 0.000 1.535 239 E CA 0.149 56.572 56.400 0.039 0.000 1.816 239 E CB 0.151 29.883 29.700 0.053 0.000 1.494 239 E HN 0.099 nan 8.360 nan 0.000 0.464 240 K N -0.468 119.952 120.400 0.034 0.000 2.639 240 K HA -0.052 4.268 4.320 -0.000 0.000 0.155 240 K C 1.469 178.082 176.600 0.023 0.000 2.086 240 K CA -0.028 56.280 56.287 0.034 0.000 1.353 240 K CB 0.009 32.531 32.500 0.037 0.000 2.331 240 K HN 0.017 nan 8.250 nan 0.000 0.554 241 Q N 1.431 121.242 119.800 0.018 0.000 2.187 241 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 241 Q C -0.374 175.632 176.000 0.010 0.000 0.957 241 Q CA 0.984 56.795 55.803 0.012 0.000 0.857 241 Q CB 0.428 29.172 28.738 0.009 0.000 0.929 241 Q HN 0.170 nan 8.270 nan 0.000 0.453 242 E N 1.586 121.793 120.200 0.011 0.000 2.222 242 E HA 0.013 4.363 4.350 -0.000 0.000 0.312 242 E C -0.575 176.031 176.600 0.010 0.000 1.263 242 E CA -0.043 56.362 56.400 0.009 0.000 1.356 242 E CB 0.185 29.890 29.700 0.009 0.000 1.180 242 E HN 0.213 nan 8.360 nan 0.000 0.494 243 Q N 0.000 119.806 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481