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 3cky_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIKIGFIGLG AMGKPMAINL LKEGVTVYAF DLMEANVAAV VAQGAQACEN DATA SEQUENCE NQKVAAASDI IFTSLPNAGI VETVMNGPGG VLSACKAGTV IVDMSSVSPS DATA SEQUENCE STLKMAKVAA EKGIDYVDAP VSGGTKGAEA GTLTIMVGAS EAVFEKIQPV DATA SEQUENCE LSVIGKDIYH VGDTGAGDAV KIVNNLLLGC NMASLAEALV LGVKCGLKPE DATA SEQUENCE TMQEIIGKSS GRSYAMEAKM EKFIMSGDFA GGFAMDLQHK DLGLALEAGK DATA SEQUENCE EGNVPLPMTA MATQIFEGGR AMGLGREDMS AVIKVWEQMT GVSVSGG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.030 0.000 1.055 4 S CA 0.000 58.211 58.200 0.019 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 I N 2.632 123.217 120.570 0.025 0.000 2.752 5 I HA 0.337 4.508 4.170 0.001 0.000 0.287 5 I C -0.302 175.851 176.117 0.060 0.000 1.188 5 I CA 0.672 61.991 61.300 0.032 0.000 1.427 5 I CB 0.409 38.420 38.000 0.018 0.000 1.365 5 I HN 0.258 nan 8.210 nan 0.000 0.585 6 K N 8.425 128.878 120.400 0.087 0.000 2.339 6 K HA 0.440 4.760 4.320 0.001 0.000 0.264 6 K C -0.941 175.754 176.600 0.159 0.000 0.986 6 K CA -0.552 55.837 56.287 0.170 0.000 0.866 6 K CB 1.195 33.854 32.500 0.264 0.000 1.103 6 K HN 0.367 nan 8.250 nan 0.000 0.441 7 I N 1.498 122.175 120.570 0.178 0.000 2.392 7 I HA 0.457 4.628 4.170 0.001 0.000 0.295 7 I C 0.884 177.141 176.117 0.232 0.000 0.985 7 I CA -0.849 60.549 61.300 0.163 0.000 1.221 7 I CB 1.255 39.372 38.000 0.195 0.000 1.366 7 I HN 0.549 nan 8.210 nan 0.000 0.467 8 G N 4.732 113.594 108.800 0.103 0.000 2.482 8 G HA2 0.711 4.671 3.960 0.001 0.000 0.317 8 G HA3 0.711 4.671 3.960 0.001 0.000 0.317 8 G C -1.729 173.151 174.900 -0.034 0.000 1.241 8 G CA -0.302 44.891 45.100 0.156 0.000 0.967 8 G HN 0.254 nan 8.290 nan 0.000 0.482 9 F N 1.137 121.211 119.950 0.207 0.000 2.500 9 F HA 0.400 4.928 4.527 0.002 0.000 0.349 9 F C 0.323 176.224 175.800 0.169 0.000 1.127 9 F CA -0.574 57.537 58.000 0.185 0.000 0.998 9 F CB 2.076 41.152 39.000 0.128 0.000 1.237 9 F HN 0.177 nan 8.300 nan 0.000 0.439 10 I N 4.353 125.087 120.570 0.272 0.000 2.260 10 I HA 0.464 4.634 4.170 0.001 0.000 0.297 10 I C 0.608 176.863 176.117 0.230 0.000 1.143 10 I CA 0.024 61.472 61.300 0.246 0.000 1.271 10 I CB -0.308 37.794 38.000 0.168 0.000 1.461 10 I HN 0.773 nan 8.210 nan 0.000 0.530 11 G N 5.600 114.524 108.800 0.207 0.000 2.788 11 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 11 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 11 G C -0.975 173.996 174.900 0.118 0.000 1.147 11 G CA -1.026 44.142 45.100 0.114 0.000 0.755 11 G HN 0.477 nan 8.290 nan 0.000 0.634 12 L N 2.835 124.067 121.223 0.014 0.000 2.502 12 L HA 0.519 4.860 4.340 0.001 0.000 0.249 12 L C 1.330 178.171 176.870 -0.049 0.000 1.446 12 L CA -0.044 54.770 54.840 -0.045 0.000 0.887 12 L CB 0.686 42.679 42.059 -0.110 0.000 1.126 12 L HN 0.995 nan 8.230 nan 0.000 0.509 13 G N 0.124 108.917 108.800 -0.012 0.000 2.546 13 G HA2 0.360 4.320 3.960 0.001 0.000 0.239 13 G HA3 0.360 4.320 3.960 0.001 0.000 0.239 13 G C 1.105 175.990 174.900 -0.024 0.000 1.476 13 G CA 0.387 45.480 45.100 -0.011 0.000 1.064 13 G HN 0.450 nan 8.290 nan 0.000 0.561 14 A N -1.346 121.469 122.820 -0.008 0.000 1.972 14 A HA 0.001 4.321 4.320 0.001 0.000 0.219 14 A C 2.354 179.929 177.584 -0.016 0.000 1.169 14 A CA 1.826 53.856 52.037 -0.011 0.000 0.635 14 A CB -0.294 18.710 19.000 0.007 0.000 0.810 14 A HN 0.402 nan 8.150 nan 0.000 0.446 15 M N -1.201 118.398 119.600 -0.002 0.000 2.299 15 M HA 0.061 4.541 4.480 0.001 0.000 0.264 15 M C 2.405 178.686 176.300 -0.031 0.000 1.095 15 M CA 1.370 56.669 55.300 -0.002 0.000 1.165 15 M CB -1.862 30.757 32.600 0.033 0.000 1.349 15 M HN 0.408 nan 8.290 nan 0.000 0.446 16 G N 0.836 109.625 108.800 -0.018 0.000 2.440 16 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 16 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 16 G C 1.783 176.492 174.900 -0.318 0.000 1.154 16 G CA 1.175 46.231 45.100 -0.074 0.000 0.767 16 G HN 0.432 nan 8.290 nan 0.000 0.552 17 K N 0.795 121.062 120.400 -0.221 0.000 1.991 17 K HA -0.087 4.234 4.320 0.001 0.000 0.212 17 K C 0.119 176.577 176.600 -0.236 0.000 1.049 17 K CA 1.515 57.656 56.287 -0.242 0.000 0.932 17 K CB -0.615 31.797 32.500 -0.147 0.000 0.717 17 K HN 0.249 nan 8.250 nan 0.000 0.441 18 P HA -0.164 nan 4.420 nan 0.000 0.218 18 P C 1.438 178.650 177.300 -0.146 0.000 1.149 18 P CA 1.539 64.562 63.100 -0.127 0.000 0.817 18 P CB -0.112 31.541 31.700 -0.079 0.000 0.785 19 M N -0.298 119.199 119.600 -0.173 0.000 2.086 19 M HA -0.122 4.358 4.480 0.001 0.000 0.261 19 M C 2.405 178.585 176.300 -0.200 0.000 1.067 19 M CA 2.185 57.392 55.300 -0.155 0.000 1.116 19 M CB -1.020 31.516 32.600 -0.107 0.000 1.348 19 M HN -0.082 nan 8.290 nan 0.000 0.407 20 A N 0.624 123.142 122.820 -0.503 0.000 1.908 20 A HA -0.155 4.165 4.320 0.001 0.000 0.218 20 A C 2.067 179.517 177.584 -0.223 0.000 1.181 20 A CA 1.557 53.269 52.037 -0.542 0.000 0.627 20 A CB -0.948 17.488 19.000 -0.940 0.000 0.818 20 A HN 0.465 nan 8.150 nan 0.000 0.445 21 I N -0.022 120.426 120.570 -0.203 0.000 2.226 21 I HA -0.262 3.909 4.170 0.001 0.000 0.245 21 I C 2.108 178.175 176.117 -0.083 0.000 1.100 21 I CA 1.191 62.417 61.300 -0.123 0.000 1.374 21 I CB -0.456 37.478 38.000 -0.110 0.000 1.057 21 I HN 0.307 nan 8.210 nan 0.000 0.413 22 N N 0.884 119.536 118.700 -0.080 0.000 2.166 22 N HA -0.132 4.608 4.740 0.001 0.000 0.186 22 N C 1.943 177.432 175.510 -0.035 0.000 1.019 22 N CA 1.268 54.286 53.050 -0.053 0.000 0.856 22 N CB -0.367 38.089 38.487 -0.051 0.000 0.993 22 N HN 0.323 nan 8.380 nan 0.000 0.426 23 L N 0.507 121.714 121.223 -0.027 0.000 2.056 23 L HA -0.085 4.255 4.340 0.001 0.000 0.207 23 L C 2.194 179.062 176.870 -0.002 0.000 1.078 23 L CA 0.717 55.562 54.840 0.008 0.000 0.749 23 L CB -0.345 41.756 42.059 0.071 0.000 0.901 23 L HN 0.117 nan 8.230 nan 0.000 0.433 24 L N -0.507 120.703 121.223 -0.022 0.000 2.093 24 L HA -0.207 4.133 4.340 0.001 0.000 0.208 24 L C 2.472 179.324 176.870 -0.030 0.000 1.085 24 L CA 1.243 56.064 54.840 -0.031 0.000 0.755 24 L CB -0.399 41.630 42.059 -0.050 0.000 0.904 24 L HN 0.197 nan 8.230 nan 0.000 0.435 25 K N -0.258 120.124 120.400 -0.031 0.000 2.362 25 K HA -0.094 4.226 4.320 0.001 0.000 0.200 25 K C 1.259 177.847 176.600 -0.020 0.000 1.046 25 K CA 0.610 56.881 56.287 -0.027 0.000 0.952 25 K CB 0.126 32.609 32.500 -0.029 0.000 0.753 25 K HN 0.239 nan 8.250 nan 0.000 0.466 26 E N -0.284 119.906 120.200 -0.017 0.000 2.465 26 E HA 0.034 4.385 4.350 0.001 0.000 0.191 26 E C 0.848 177.442 176.600 -0.011 0.000 1.053 26 E CA 0.242 56.635 56.400 -0.012 0.000 0.869 26 E CB 0.578 30.273 29.700 -0.008 0.000 0.977 26 E HN 0.422 nan 8.360 nan 0.000 0.483 27 G N 1.758 110.550 108.800 -0.014 0.000 2.160 27 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 27 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 27 G C 0.500 175.392 174.900 -0.013 0.000 1.008 27 G CA 0.561 45.652 45.100 -0.016 0.000 0.724 27 G HN 0.339 nan 8.290 nan 0.000 0.514 28 V N -0.901 119.009 119.914 -0.006 0.000 2.546 28 V HA 0.762 4.882 4.120 0.001 0.000 0.284 28 V C 0.685 176.770 176.094 -0.014 0.000 1.050 28 V CA 0.230 62.532 62.300 0.003 0.000 0.981 28 V CB 1.327 33.166 31.823 0.027 0.000 0.990 28 V HN 0.395 nan 8.190 nan 0.000 0.474 29 T N 5.758 120.294 114.554 -0.029 0.000 2.799 29 T HA 0.407 4.757 4.350 0.001 0.000 0.296 29 T C -0.111 174.521 174.700 -0.115 0.000 0.947 29 T CA 0.049 62.083 62.100 -0.110 0.000 1.141 29 T CB 0.589 69.383 68.868 -0.123 0.000 0.891 29 T HN 0.744 nan 8.240 nan 0.000 0.533 30 V N 5.210 125.024 119.914 -0.167 0.000 2.407 30 V HA 0.366 4.487 4.120 0.001 0.000 0.291 30 V C -0.857 175.157 176.094 -0.133 0.000 1.018 30 V CA -1.032 61.258 62.300 -0.018 0.000 0.842 30 V CB 0.674 32.559 31.823 0.104 0.000 0.996 30 V HN 0.770 nan 8.190 nan 0.000 0.426 31 Y N 2.592 122.994 120.300 0.170 0.000 2.335 31 Y HA 0.794 5.345 4.550 0.001 0.000 0.323 31 Y C 0.517 176.553 175.900 0.227 0.000 1.224 31 Y CA -0.415 57.778 58.100 0.154 0.000 1.241 31 Y CB 1.767 40.295 38.460 0.114 0.000 1.235 31 Y HN 0.738 nan 8.280 nan 0.000 0.492 32 A N 2.716 125.747 122.820 0.352 0.000 2.566 32 A HA 0.699 5.020 4.320 0.001 0.000 0.297 32 A C -2.209 175.563 177.584 0.313 0.000 1.059 32 A CA -0.564 51.659 52.037 0.310 0.000 0.691 32 A CB 1.091 20.199 19.000 0.180 0.000 1.282 32 A HN 0.609 nan 8.150 nan 0.000 0.401 33 F N 1.571 121.605 119.950 0.141 0.000 2.601 33 F HA 0.779 5.307 4.527 0.001 0.000 0.309 33 F C -1.346 174.505 175.800 0.085 0.000 1.089 33 F CA -0.461 57.596 58.000 0.095 0.000 0.940 33 F CB 1.949 40.998 39.000 0.082 0.000 1.273 33 F HN 0.639 nan 8.300 nan 0.000 0.450 34 D N 4.018 123.709 120.400 -1.181 0.000 2.655 34 D HA 0.217 4.858 4.640 0.001 0.000 0.229 34 D C 0.168 175.793 176.300 -1.125 0.000 1.229 34 D CA -0.364 53.118 54.000 -0.863 0.000 0.807 34 D CB 2.305 42.893 40.800 -0.354 0.000 1.514 34 D HN 0.527 nan 8.370 nan 0.000 0.444 35 L N 1.428 122.312 121.223 -0.565 0.000 2.012 35 L HA 0.028 4.369 4.340 0.001 0.000 0.210 35 L C 1.337 178.091 176.870 -0.195 0.000 1.073 35 L CA 1.597 56.283 54.840 -0.257 0.000 0.748 35 L CB -0.564 41.458 42.059 -0.063 0.000 0.891 35 L HN 0.517 nan 8.230 nan 0.000 0.431 36 M N -0.255 119.241 119.600 -0.172 0.000 2.184 36 M HA 0.010 4.490 4.480 0.001 0.000 0.351 36 M C 1.314 177.536 176.300 -0.131 0.000 1.395 36 M CA 0.263 55.494 55.300 -0.114 0.000 1.117 36 M CB 0.713 33.263 32.600 -0.083 0.000 1.708 36 M HN 0.100 nan 8.290 nan 0.000 0.468 37 E N 2.303 122.452 120.200 -0.085 0.000 2.072 37 E HA -0.146 4.205 4.350 0.001 0.000 0.191 37 E C 1.978 178.545 176.600 -0.056 0.000 0.985 37 E CA 1.300 57.661 56.400 -0.065 0.000 0.801 37 E CB -0.016 29.669 29.700 -0.026 0.000 0.750 37 E HN 0.898 nan 8.360 nan 0.000 0.452 38 A N 1.706 124.497 122.820 -0.049 0.000 1.978 38 A HA -0.238 4.082 4.320 0.001 0.000 0.220 38 A C 1.754 179.305 177.584 -0.054 0.000 1.170 38 A CA 1.568 53.580 52.037 -0.042 0.000 0.636 38 A CB -0.461 18.518 19.000 -0.035 0.000 0.810 38 A HN 0.135 nan 8.150 nan 0.000 0.448 39 N N 0.094 118.751 118.700 -0.072 0.000 2.142 39 N HA -0.102 4.638 4.740 0.001 0.000 0.186 39 N C 1.639 177.098 175.510 -0.086 0.000 1.023 39 N CA 1.554 54.554 53.050 -0.084 0.000 0.852 39 N CB -0.646 37.782 38.487 -0.098 0.000 0.998 39 N HN 0.272 nan 8.380 nan 0.000 0.424 40 V N 1.435 121.298 119.914 -0.085 0.000 2.343 40 V HA -0.184 3.937 4.120 0.001 0.000 0.247 40 V C 2.391 178.462 176.094 -0.039 0.000 1.051 40 V CA 1.797 64.062 62.300 -0.057 0.000 1.036 40 V CB -1.075 30.725 31.823 -0.038 0.000 0.654 40 V HN 0.300 nan 8.190 nan 0.000 0.451 41 A N 0.101 122.900 122.820 -0.035 0.000 1.902 41 A HA -0.141 4.179 4.320 0.001 0.000 0.217 41 A C 2.457 180.019 177.584 -0.036 0.000 1.181 41 A CA 2.148 54.169 52.037 -0.027 0.000 0.623 41 A CB -0.834 18.152 19.000 -0.022 0.000 0.818 41 A HN 0.584 nan 8.150 nan 0.000 0.443 42 A N -0.082 122.709 122.820 -0.048 0.000 1.892 42 A HA -0.092 4.229 4.320 0.001 0.000 0.218 42 A C 2.350 179.895 177.584 -0.065 0.000 1.188 42 A CA 2.675 54.679 52.037 -0.055 0.000 0.631 42 A CB -1.253 17.709 19.000 -0.064 0.000 0.822 42 A HN 1.207 nan 8.150 nan 0.000 0.447 43 V N -1.277 118.590 119.914 -0.079 0.000 2.649 43 V HA -0.085 4.035 4.120 0.001 0.000 0.248 43 V C 2.328 178.384 176.094 -0.064 0.000 1.054 43 V CA 1.505 63.749 62.300 -0.092 0.000 1.073 43 V CB -1.232 30.509 31.823 -0.136 0.000 0.699 43 V HN 0.655 nan 8.190 nan 0.000 0.463 44 V N -0.268 119.620 119.914 -0.044 0.000 2.594 44 V HA -0.005 4.116 4.120 0.001 0.000 0.253 44 V C 2.736 178.812 176.094 -0.029 0.000 1.069 44 V CA 1.946 64.229 62.300 -0.028 0.000 1.082 44 V CB -1.486 30.331 31.823 -0.009 0.000 0.680 44 V HN 0.569 nan 8.190 nan 0.000 0.469 45 A N -0.281 122.519 122.820 -0.032 0.000 1.969 45 A HA -0.145 4.176 4.320 0.001 0.000 0.218 45 A C 2.058 179.621 177.584 -0.034 0.000 1.169 45 A CA 1.792 53.811 52.037 -0.030 0.000 0.635 45 A CB -0.494 18.488 19.000 -0.030 0.000 0.810 45 A HN 0.584 nan 8.150 nan 0.000 0.445 46 Q N -1.672 118.101 119.800 -0.044 0.000 2.403 46 Q HA 0.331 4.671 4.340 0.001 0.000 0.203 46 Q C 0.987 176.959 176.000 -0.047 0.000 0.932 46 Q CA 0.835 56.610 55.803 -0.047 0.000 0.945 46 Q CB 0.461 29.164 28.738 -0.058 0.000 1.045 46 Q HN 0.880 nan 8.270 nan 0.000 0.511 47 G N -1.521 107.252 108.800 -0.045 0.000 2.175 47 G HA2 -0.130 3.830 3.960 0.001 0.000 0.182 47 G HA3 -0.130 3.830 3.960 0.001 0.000 0.182 47 G C 0.158 175.021 174.900 -0.061 0.000 1.003 47 G CA -0.277 44.795 45.100 -0.047 0.000 0.666 47 G HN 0.494 nan 8.290 nan 0.000 0.506 48 A N 0.074 122.859 122.820 -0.059 0.000 2.407 48 A HA 0.645 4.966 4.320 0.001 0.000 0.248 48 A C 0.497 178.052 177.584 -0.049 0.000 1.082 48 A CA 0.306 52.306 52.037 -0.061 0.000 0.785 48 A CB 0.317 19.289 19.000 -0.046 0.000 1.020 48 A HN 0.428 nan 8.150 nan 0.000 0.489 49 Q N 0.864 120.620 119.800 -0.074 0.000 2.360 49 Q HA 0.470 4.811 4.340 0.001 0.000 0.254 49 Q C 0.032 176.102 176.000 0.118 0.000 0.975 49 Q CA -0.403 55.397 55.803 -0.006 0.000 0.912 49 Q CB 1.559 30.247 28.738 -0.083 0.000 1.212 49 Q HN 0.845 nan 8.270 nan 0.000 0.452 50 A N 2.152 125.039 122.820 0.111 0.000 2.445 50 A HA 0.350 4.670 4.320 0.001 0.000 0.242 50 A C -0.307 177.391 177.584 0.190 0.000 1.075 50 A CA -0.224 51.900 52.037 0.146 0.000 0.777 50 A CB 0.401 19.464 19.000 0.106 0.000 1.013 50 A HN 0.855 nan 8.150 nan 0.000 0.493 51 C N 0.403 119.841 119.300 0.230 0.000 2.779 51 C HA 0.461 4.922 4.460 0.001 0.000 0.314 51 C C 1.664 176.767 174.990 0.188 0.000 1.231 51 C CA -0.406 58.722 59.018 0.185 0.000 1.652 51 C CB 1.573 29.413 27.740 0.167 0.000 2.198 51 C HN 1.092 nan 8.230 nan 0.000 0.483 52 E N 0.772 120.997 120.200 0.041 0.000 2.208 52 E HA -0.090 4.260 4.350 0.001 0.000 0.193 52 E C 0.291 176.671 176.600 -0.366 0.000 0.988 52 E CA 1.157 57.540 56.400 -0.028 0.000 0.828 52 E CB 0.207 29.877 29.700 -0.049 0.000 0.763 52 E HN 0.847 nan 8.360 nan 0.000 0.478 53 N N -2.268 116.058 118.700 -0.623 0.000 3.261 53 N HA 0.069 4.810 4.740 0.001 0.000 0.248 53 N C -0.239 174.859 175.510 -0.686 0.000 1.498 53 N CA -0.604 51.732 53.050 -1.190 0.000 0.884 53 N CB -0.080 38.046 38.487 -0.602 0.000 1.428 53 N HN -0.302 nan 8.380 nan 0.000 0.517 54 N N -0.064 118.340 118.700 -0.493 0.000 2.104 54 N HA -0.142 4.599 4.740 0.001 0.000 0.190 54 N C 1.058 176.517 175.510 -0.084 0.000 1.024 54 N CA 1.531 54.516 53.050 -0.109 0.000 0.853 54 N CB -0.306 38.175 38.487 -0.010 0.000 1.008 54 N HN 0.598 nan 8.380 nan 0.000 0.424 55 Q N 0.656 120.387 119.800 -0.116 0.000 2.096 55 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 55 Q C 1.823 177.769 176.000 -0.092 0.000 0.982 55 Q CA 0.990 56.742 55.803 -0.086 0.000 0.850 55 Q CB -0.026 28.661 28.738 -0.085 0.000 0.901 55 Q HN 0.309 nan 8.270 nan 0.000 0.422 56 K N 0.281 120.613 120.400 -0.114 0.000 2.032 56 K HA -0.144 4.176 4.320 0.001 0.000 0.209 56 K C 2.177 178.713 176.600 -0.106 0.000 1.048 56 K CA 1.229 57.454 56.287 -0.103 0.000 0.927 56 K CB -0.493 31.953 32.500 -0.091 0.000 0.712 56 K HN 0.110 nan 8.250 nan 0.000 0.441 57 V N 1.558 121.441 119.914 -0.051 0.000 2.295 57 V HA -0.265 3.856 4.120 0.001 0.000 0.246 57 V C 2.545 178.597 176.094 -0.070 0.000 1.049 57 V CA 1.994 64.287 62.300 -0.011 0.000 1.024 57 V CB -0.890 31.002 31.823 0.115 0.000 0.648 57 V HN 0.323 nan 8.190 nan 0.000 0.447 58 A N 0.202 122.989 122.820 -0.054 0.000 1.883 58 A HA -0.190 4.130 4.320 0.001 0.000 0.217 58 A C 2.433 179.962 177.584 -0.091 0.000 1.186 58 A CA 2.419 54.420 52.037 -0.060 0.000 0.624 58 A CB -0.931 18.044 19.000 -0.041 0.000 0.822 58 A HN 0.608 nan 8.150 nan 0.000 0.444 59 A N -0.617 122.139 122.820 -0.108 0.000 1.972 59 A HA 0.206 4.527 4.320 0.001 0.000 0.219 59 A C 2.374 179.858 177.584 -0.166 0.000 1.169 59 A CA 2.001 53.969 52.037 -0.115 0.000 0.635 59 A CB -0.740 18.198 19.000 -0.104 0.000 0.810 59 A HN 1.089 nan 8.150 nan 0.000 0.446 60 A N -0.958 121.694 122.820 -0.281 0.000 2.072 60 A HA 0.342 4.663 4.320 0.001 0.000 0.216 60 A C 1.288 178.669 177.584 -0.338 0.000 1.156 60 A CA 0.756 52.508 52.037 -0.476 0.000 0.701 60 A CB -0.151 18.186 19.000 -1.106 0.000 0.816 60 A HN 0.359 nan 8.150 nan 0.000 0.458 61 S N 0.304 115.892 115.700 -0.188 0.000 2.617 61 S HA 0.383 4.853 4.470 0.001 0.000 0.283 61 S C -0.153 174.428 174.600 -0.033 0.000 1.189 61 S CA -0.580 57.603 58.200 -0.029 0.000 1.036 61 S CB 1.346 64.554 63.200 0.013 0.000 1.014 61 S HN 0.365 nan 8.310 nan 0.000 0.522 62 D N 0.624 121.020 120.400 -0.007 0.000 2.323 62 D HA 0.235 4.876 4.640 0.001 0.000 0.218 62 D C 0.125 176.373 176.300 -0.087 0.000 0.973 62 D CA 0.827 54.804 54.000 -0.038 0.000 0.890 62 D CB 0.294 41.084 40.800 -0.017 0.000 1.011 62 D HN 0.370 nan 8.370 nan 0.000 0.499 63 I N 1.469 121.976 120.570 -0.105 0.000 2.447 63 I HA 0.320 4.490 4.170 0.001 0.000 0.287 63 I C -0.712 175.228 176.117 -0.295 0.000 1.023 63 I CA -0.551 60.608 61.300 -0.235 0.000 1.083 63 I CB 2.411 40.263 38.000 -0.247 0.000 1.245 63 I HN -0.324 nan 8.210 nan 0.000 0.434 64 I N 5.864 126.196 120.570 -0.396 0.000 2.406 64 I HA 0.402 4.572 4.170 0.001 0.000 0.290 64 I C -0.863 174.934 176.117 -0.533 0.000 0.999 64 I CA -0.457 60.641 61.300 -0.337 0.000 1.124 64 I CB 1.478 39.368 38.000 -0.183 0.000 1.289 64 I HN 0.305 nan 8.210 nan 0.000 0.441 65 F N 3.520 123.229 119.950 -0.402 0.000 2.421 65 F HA 0.603 5.132 4.527 0.003 0.000 0.337 65 F C 0.571 176.287 175.800 -0.140 0.000 1.105 65 F CA -0.336 57.464 58.000 -0.333 0.000 1.049 65 F CB 1.998 40.663 39.000 -0.558 0.000 1.139 65 F HN 0.285 nan 8.300 nan 0.000 0.479 66 T N 1.266 115.885 114.554 0.109 0.000 2.894 66 T HA 0.539 4.890 4.350 0.001 0.000 0.309 66 T C -1.528 173.251 174.700 0.132 0.000 1.208 66 T CA -0.625 61.551 62.100 0.128 0.000 1.016 66 T CB 1.502 70.417 68.868 0.077 0.000 1.192 66 T HN 0.534 nan 8.240 nan 0.000 0.491 67 S N 3.674 119.455 115.700 0.134 0.000 2.673 67 S HA 0.646 5.117 4.470 0.001 0.000 0.256 67 S C -1.213 173.446 174.600 0.098 0.000 1.141 67 S CA -0.616 57.652 58.200 0.114 0.000 1.109 67 S CB -0.103 63.167 63.200 0.117 0.000 1.101 67 S HN 0.593 nan 8.310 nan 0.000 0.471 68 L N 5.014 126.292 121.223 0.091 0.000 2.313 68 L HA 0.573 4.914 4.340 0.001 0.000 0.268 68 L C -1.528 175.382 176.870 0.068 0.000 1.010 68 L CA -2.537 52.351 54.840 0.080 0.000 0.814 68 L CB 1.443 43.553 42.059 0.085 0.000 1.304 68 L HN 0.356 nan 8.230 nan 0.000 0.441 69 P HA -0.055 nan 4.420 nan 0.000 0.219 69 P C -0.910 176.416 177.300 0.043 0.000 1.150 69 P CA 0.995 64.123 63.100 0.046 0.000 0.814 69 P CB 0.096 31.818 31.700 0.038 0.000 0.787 70 N N -3.951 114.775 118.700 0.044 0.000 3.116 70 N HA 0.436 5.176 4.740 0.001 0.000 0.244 70 N C 0.331 175.865 175.510 0.040 0.000 1.485 70 N CA -0.380 52.694 53.050 0.039 0.000 0.884 70 N CB -0.134 38.370 38.487 0.029 0.000 1.415 70 N HN -0.213 nan 8.380 nan 0.000 0.524 71 A N -0.386 122.453 122.820 0.032 0.000 1.972 71 A HA 0.105 4.426 4.320 0.001 0.000 0.219 71 A C 1.894 179.491 177.584 0.021 0.000 1.169 71 A CA 1.934 53.987 52.037 0.027 0.000 0.635 71 A CB -1.630 17.380 19.000 0.016 0.000 0.810 71 A HN 0.804 nan 8.150 nan 0.000 0.446 72 G N 0.043 108.855 108.800 0.020 0.000 2.418 72 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 72 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 72 G C 1.489 176.404 174.900 0.024 0.000 1.158 72 G CA 1.141 46.251 45.100 0.017 0.000 0.771 72 G HN 0.492 nan 8.290 nan 0.000 0.545 73 I N 0.300 120.890 120.570 0.033 0.000 2.353 73 I HA -0.089 4.082 4.170 0.001 0.000 0.248 73 I C 2.710 178.858 176.117 0.052 0.000 1.119 73 I CA 0.129 61.454 61.300 0.042 0.000 1.417 73 I CB -0.132 37.896 38.000 0.047 0.000 1.078 73 I HN 0.003 nan 8.210 nan 0.000 0.421 74 V N 1.026 120.975 119.914 0.057 0.000 2.255 74 V HA -0.313 3.808 4.120 0.001 0.000 0.247 74 V C 2.394 178.518 176.094 0.050 0.000 1.051 74 V CA 2.040 64.385 62.300 0.074 0.000 1.018 74 V CB -0.668 31.207 31.823 0.086 0.000 0.641 74 V HN 0.446 nan 8.190 nan 0.000 0.445 75 E N -0.305 119.908 120.200 0.021 0.000 2.077 75 E HA -0.199 4.152 4.350 0.001 0.000 0.193 75 E C 2.299 178.906 176.600 0.012 0.000 0.989 75 E CA 1.838 58.238 56.400 0.001 0.000 0.800 75 E CB -0.300 29.394 29.700 -0.010 0.000 0.746 75 E HN 0.610 nan 8.360 nan 0.000 0.452 76 T N 0.845 115.412 114.554 0.021 0.000 2.708 76 T HA -0.126 4.224 4.350 0.001 0.000 0.266 76 T C 2.123 176.842 174.700 0.032 0.000 1.037 76 T CA 1.119 63.234 62.100 0.024 0.000 1.146 76 T CB -0.221 68.663 68.868 0.028 0.000 0.865 76 T HN -0.027 nan 8.240 nan 0.000 0.435 77 V N 1.406 121.349 119.914 0.047 0.000 2.295 77 V HA -0.146 3.974 4.120 0.001 0.000 0.246 77 V C 2.520 178.648 176.094 0.055 0.000 1.049 77 V CA 1.383 63.719 62.300 0.059 0.000 1.024 77 V CB -0.462 31.410 31.823 0.081 0.000 0.648 77 V HN 0.413 nan 8.190 nan 0.000 0.447 78 M N -0.627 119.009 119.600 0.061 0.000 2.191 78 M HA -0.028 4.453 4.480 0.001 0.000 0.262 78 M C 1.996 178.314 176.300 0.030 0.000 1.083 78 M CA 1.636 56.976 55.300 0.067 0.000 1.154 78 M CB -1.433 31.226 32.600 0.097 0.000 1.344 78 M HN 0.426 nan 8.290 nan 0.000 0.431 79 N N -0.446 118.260 118.700 0.010 0.000 2.322 79 N HA 0.062 4.802 4.740 0.001 0.000 0.181 79 N C 0.835 176.343 175.510 -0.003 0.000 1.088 79 N CA -0.090 52.956 53.050 -0.007 0.000 0.885 79 N CB 0.875 39.346 38.487 -0.027 0.000 1.013 79 N HN 0.217 nan 8.380 nan 0.000 0.472 80 G N 1.429 110.232 108.800 0.004 0.000 2.667 80 G HA2 0.184 4.145 3.960 0.001 0.000 0.250 80 G HA3 0.184 4.145 3.960 0.001 0.000 0.250 80 G C -2.430 172.470 174.900 0.001 0.000 1.212 80 G CA -0.675 44.427 45.100 0.003 0.000 0.874 80 G HN 0.080 nan 8.290 nan 0.000 0.561 81 P HA 0.095 nan 4.420 nan 0.000 0.259 81 P C 0.859 178.156 177.300 -0.006 0.000 1.163 81 P CA 1.676 64.774 63.100 -0.003 0.000 0.760 81 P CB 0.408 32.107 31.700 -0.002 0.000 0.762 82 G N 2.673 111.467 108.800 -0.010 0.000 2.323 82 G HA2 -0.162 3.799 3.960 0.001 0.000 0.292 82 G HA3 -0.162 3.799 3.960 0.001 0.000 0.292 82 G C 0.690 175.581 174.900 -0.014 0.000 1.040 82 G CA -0.109 44.982 45.100 -0.016 0.000 0.942 82 G HN 0.862 nan 8.290 nan 0.000 0.506 83 G N -1.775 107.021 108.800 -0.006 0.000 2.651 83 G HA2 0.472 4.433 3.960 0.001 0.000 0.260 83 G HA3 0.472 4.433 3.960 0.001 0.000 0.260 83 G C 1.262 176.163 174.900 0.002 0.000 1.216 83 G CA 0.114 45.216 45.100 0.003 0.000 0.913 83 G HN 0.679 nan 8.290 nan 0.000 0.535 84 V N 0.220 120.144 119.914 0.017 0.000 2.343 84 V HA -0.131 3.990 4.120 0.001 0.000 0.247 84 V C 2.926 179.029 176.094 0.015 0.000 1.051 84 V CA 1.123 63.434 62.300 0.017 0.000 1.036 84 V CB -0.573 31.274 31.823 0.040 0.000 0.654 84 V HN 0.452 nan 8.190 nan 0.000 0.451 85 L N 1.044 122.285 121.223 0.030 0.000 2.042 85 L HA -0.170 4.171 4.340 0.001 0.000 0.210 85 L C 2.792 179.665 176.870 0.006 0.000 1.076 85 L CA 2.564 57.421 54.840 0.028 0.000 0.749 85 L CB -1.443 40.634 42.059 0.029 0.000 0.893 85 L HN 0.612 nan 8.230 nan 0.000 0.432 86 S N -1.157 114.542 115.700 -0.002 0.000 2.442 86 S HA -0.069 4.401 4.470 0.001 0.000 0.236 86 S C 1.838 176.428 174.600 -0.017 0.000 1.007 86 S CA 0.787 58.981 58.200 -0.010 0.000 0.965 86 S CB -0.393 62.800 63.200 -0.012 0.000 0.773 86 S HN 0.325 nan 8.310 nan 0.000 0.504 87 A N -0.214 122.594 122.820 -0.020 0.000 2.267 87 A HA 0.401 4.721 4.320 0.001 0.000 0.213 87 A C 0.916 178.478 177.584 -0.036 0.000 1.192 87 A CA -0.214 51.803 52.037 -0.032 0.000 0.851 87 A CB -0.619 18.357 19.000 -0.040 0.000 0.881 87 A HN 0.592 nan 8.150 nan 0.000 0.494 88 C N 1.171 120.455 119.300 -0.027 0.000 2.536 88 C HA 0.467 4.928 4.460 0.001 0.000 0.396 88 C C 0.745 175.717 174.990 -0.030 0.000 1.279 88 C CA -0.662 58.337 59.018 -0.032 0.000 2.148 88 C CB 0.356 28.084 27.740 -0.022 0.000 2.584 88 C HN 0.538 nan 8.230 nan 0.000 0.579 89 K N 2.281 122.659 120.400 -0.036 0.000 2.258 89 K HA 0.505 4.825 4.320 0.001 0.000 0.264 89 K C 0.164 176.750 176.600 -0.025 0.000 1.007 89 K CA 0.016 56.285 56.287 -0.030 0.000 0.941 89 K CB 0.437 32.916 32.500 -0.034 0.000 0.966 89 K HN 0.796 nan 8.250 nan 0.000 0.480 90 A N 1.925 124.733 122.820 -0.019 0.000 2.498 90 A HA 0.437 4.758 4.320 0.001 0.000 0.239 90 A C 1.178 178.751 177.584 -0.018 0.000 1.068 90 A CA 0.649 52.677 52.037 -0.015 0.000 0.766 90 A CB -0.846 18.148 19.000 -0.011 0.000 1.003 90 A HN 1.272 nan 8.150 nan 0.000 0.497 91 G N 1.413 110.203 108.800 -0.018 0.000 2.199 91 G HA2 -0.212 3.749 3.960 0.001 0.000 0.254 91 G HA3 -0.212 3.749 3.960 0.001 0.000 0.254 91 G C 0.483 175.362 174.900 -0.036 0.000 0.982 91 G CA 0.507 45.593 45.100 -0.023 0.000 0.632 91 G HN 1.203 nan 8.290 nan 0.000 0.529 92 T N 0.927 115.457 114.554 -0.040 0.000 2.919 92 T HA 0.473 4.823 4.350 0.001 0.000 0.302 92 T C 0.430 175.085 174.700 -0.076 0.000 1.031 92 T CA 0.200 62.264 62.100 -0.060 0.000 1.127 92 T CB 2.243 71.077 68.868 -0.058 0.000 0.952 92 T HN 0.536 nan 8.240 nan 0.000 0.540 93 V N 4.735 124.577 119.914 -0.121 0.000 2.417 93 V HA 0.374 4.494 4.120 0.001 0.000 0.291 93 V C -0.059 175.881 176.094 -0.257 0.000 1.024 93 V CA -0.961 61.239 62.300 -0.165 0.000 0.861 93 V CB 1.355 33.069 31.823 -0.181 0.000 0.985 93 V HN 0.690 nan 8.190 nan 0.000 0.436 94 I N 5.261 125.651 120.570 -0.300 0.000 2.331 94 I HA 0.361 4.532 4.170 0.001 0.000 0.292 94 I C -0.050 175.717 176.117 -0.583 0.000 0.998 94 I CA -0.500 60.525 61.300 -0.459 0.000 1.267 94 I CB 1.575 39.235 38.000 -0.567 0.000 1.386 94 I HN 0.256 nan 8.210 nan 0.000 0.476 95 V N 5.426 124.994 119.914 -0.576 0.000 2.293 95 V HA 0.203 4.323 4.120 0.001 0.000 0.275 95 V C -0.092 175.816 176.094 -0.310 0.000 1.021 95 V CA -0.609 61.405 62.300 -0.477 0.000 0.815 95 V CB 1.345 32.776 31.823 -0.653 0.000 1.025 95 V HN 0.600 nan 8.190 nan 0.000 0.448 96 D N 4.982 125.214 120.400 -0.280 0.000 2.347 96 D HA 0.359 5.000 4.640 0.001 0.000 0.235 96 D C 0.597 176.910 176.300 0.022 0.000 1.149 96 D CA -0.200 53.737 54.000 -0.105 0.000 0.850 96 D CB 1.477 42.254 40.800 -0.039 0.000 1.061 96 D HN 0.462 nan 8.370 nan 0.000 0.487 97 M N 1.159 120.803 119.600 0.072 0.000 2.383 97 M HA 0.104 4.584 4.480 0.001 0.000 0.247 97 M C 0.608 176.963 176.300 0.092 0.000 1.117 97 M CA -0.261 55.099 55.300 0.099 0.000 0.995 97 M CB 0.367 33.049 32.600 0.136 0.000 1.480 97 M HN 0.083 nan 8.290 nan 0.000 0.485 98 S N 1.021 116.775 115.700 0.091 0.000 2.568 98 S HA 0.018 4.489 4.470 0.001 0.000 0.282 98 S C 0.526 175.173 174.600 0.077 0.000 1.338 98 S CA -0.210 58.042 58.200 0.087 0.000 1.045 98 S CB 0.865 64.121 63.200 0.094 0.000 0.873 98 S HN 0.325 nan 8.310 nan 0.000 0.516 99 S N 2.576 118.317 115.700 0.068 0.000 2.701 99 S HA 0.404 4.874 4.470 0.001 0.000 0.317 99 S C -0.195 174.435 174.600 0.050 0.000 1.149 99 S CA -0.699 57.536 58.200 0.059 0.000 1.052 99 S CB -1.402 61.834 63.200 0.060 0.000 1.257 99 S HN 0.600 nan 8.310 nan 0.000 0.532 100 V N 2.163 122.107 119.914 0.050 0.000 3.160 100 V HA 0.828 4.949 4.120 0.001 0.000 0.310 100 V C 0.049 176.163 176.094 0.034 0.000 1.181 100 V CA -1.016 61.310 62.300 0.042 0.000 1.047 100 V CB 1.319 33.174 31.823 0.054 0.000 1.068 100 V HN 0.696 nan 8.190 nan 0.000 0.441 101 S N 0.602 116.317 115.700 0.024 0.000 2.585 101 S HA 0.392 4.863 4.470 0.001 0.000 0.273 101 S C -1.665 172.948 174.600 0.022 0.000 1.339 101 S CA -0.353 57.857 58.200 0.017 0.000 1.028 101 S CB 0.745 63.950 63.200 0.008 0.000 0.906 101 S HN 0.732 nan 8.310 nan 0.000 0.528 102 P HA -0.188 nan 4.420 nan 0.000 0.216 102 P C 1.922 179.230 177.300 0.014 0.000 1.154 102 P CA 1.976 65.089 63.100 0.022 0.000 0.865 102 P CB -0.281 31.428 31.700 0.013 0.000 0.789 103 S N -0.949 114.754 115.700 0.005 0.000 2.368 103 S HA -0.205 4.266 4.470 0.001 0.000 0.225 103 S C 2.231 176.823 174.600 -0.014 0.000 1.030 103 S CA 1.698 59.895 58.200 -0.005 0.000 0.999 103 S CB -1.686 61.510 63.200 -0.006 0.000 0.844 103 S HN 0.196 nan 8.310 nan 0.000 0.459 104 S N 1.630 117.325 115.700 -0.007 0.000 2.372 104 S HA -0.196 4.275 4.470 0.001 0.000 0.227 104 S C 1.959 176.537 174.600 -0.037 0.000 1.044 104 S CA 2.263 60.453 58.200 -0.016 0.000 1.050 104 S CB -1.480 61.724 63.200 0.007 0.000 0.901 104 S HN 0.704 nan 8.310 nan 0.000 0.447 105 T N 2.618 117.171 114.554 -0.000 0.000 2.857 105 T HA 0.079 4.429 4.350 0.001 0.000 0.266 105 T C 1.727 176.400 174.700 -0.044 0.000 1.048 105 T CA 1.028 63.135 62.100 0.013 0.000 1.139 105 T CB -0.269 68.667 68.868 0.114 0.000 0.874 105 T HN 0.186 nan 8.240 nan 0.000 0.455 106 L N 1.385 122.595 121.223 -0.022 0.000 2.046 106 L HA -0.002 4.338 4.340 0.001 0.000 0.208 106 L C 2.353 179.183 176.870 -0.068 0.000 1.077 106 L CA 1.714 56.537 54.840 -0.028 0.000 0.747 106 L CB -1.071 40.980 42.059 -0.012 0.000 0.896 106 L HN 0.246 nan 8.230 nan 0.000 0.432 107 K N -1.162 119.191 120.400 -0.079 0.000 2.020 107 K HA -0.247 4.073 4.320 0.001 0.000 0.212 107 K C 2.092 178.599 176.600 -0.156 0.000 1.050 107 K CA 1.787 58.018 56.287 -0.093 0.000 0.929 107 K CB -0.187 32.266 32.500 -0.079 0.000 0.714 107 K HN 0.090 nan 8.250 nan 0.000 0.443 108 M N 0.341 119.784 119.600 -0.262 0.000 2.175 108 M HA -0.106 4.374 4.480 0.001 0.000 0.264 108 M C 1.925 177.927 176.300 -0.497 0.000 1.063 108 M CA 1.479 56.495 55.300 -0.474 0.000 1.119 108 M CB -0.119 31.981 32.600 -0.833 0.000 1.377 108 M HN 0.186 nan 8.290 nan 0.000 0.415 109 A N -0.367 122.240 122.820 -0.356 0.000 1.972 109 A HA -0.163 4.158 4.320 0.001 0.000 0.219 109 A C 2.163 179.710 177.584 -0.060 0.000 1.169 109 A CA 1.506 53.477 52.037 -0.110 0.000 0.635 109 A CB -0.564 18.448 19.000 0.020 0.000 0.810 109 A HN 0.385 nan 8.150 nan 0.000 0.446 110 K N -0.142 120.213 120.400 -0.076 0.000 2.057 110 K HA -0.099 4.222 4.320 0.001 0.000 0.206 110 K C 2.158 178.729 176.600 -0.048 0.000 1.050 110 K CA 1.613 57.872 56.287 -0.047 0.000 0.935 110 K CB -0.755 31.719 32.500 -0.043 0.000 0.715 110 K HN 0.569 nan 8.250 nan 0.000 0.439 111 V N -1.071 118.798 119.914 -0.075 0.000 2.427 111 V HA -0.100 4.020 4.120 0.001 0.000 0.248 111 V C 2.309 178.378 176.094 -0.040 0.000 1.051 111 V CA 1.791 64.055 62.300 -0.060 0.000 1.048 111 V CB -1.007 30.771 31.823 -0.075 0.000 0.666 111 V HN 0.149 nan 8.190 nan 0.000 0.456 112 A N 0.918 123.711 122.820 -0.045 0.000 1.877 112 A HA 0.062 4.383 4.320 0.001 0.000 0.216 112 A C 2.550 180.146 177.584 0.021 0.000 1.186 112 A CA 2.483 54.531 52.037 0.017 0.000 0.620 112 A CB -1.228 17.832 19.000 0.099 0.000 0.822 112 A HN 1.023 nan 8.150 nan 0.000 0.443 113 A N 0.897 123.725 122.820 0.013 0.000 1.940 113 A HA -0.213 4.108 4.320 0.001 0.000 0.219 113 A C 1.906 179.493 177.584 0.005 0.000 1.176 113 A CA 1.855 53.900 52.037 0.013 0.000 0.631 113 A CB -0.742 18.264 19.000 0.011 0.000 0.814 113 A HN 0.808 nan 8.150 nan 0.000 0.446 114 E N 0.043 120.242 120.200 -0.003 0.000 2.268 114 E HA -0.144 4.206 4.350 0.001 0.000 0.195 114 E C 1.312 177.910 176.600 -0.003 0.000 0.995 114 E CA 1.270 57.667 56.400 -0.005 0.000 0.836 114 E CB -0.220 29.475 29.700 -0.009 0.000 0.763 114 E HN 0.595 nan 8.360 nan 0.000 0.491 115 K N 0.157 120.557 120.400 -0.001 0.000 2.417 115 K HA 0.156 4.477 4.320 0.001 0.000 0.196 115 K C 0.778 177.379 176.600 0.001 0.000 1.023 115 K CA 0.351 56.637 56.287 -0.001 0.000 1.122 115 K CB 0.669 33.169 32.500 0.001 0.000 0.850 115 K HN 0.310 nan 8.250 nan 0.000 0.521 116 G N 2.053 110.855 108.800 0.003 0.000 2.153 116 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 116 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 116 G C 0.034 174.937 174.900 0.005 0.000 0.994 116 G CA 0.002 45.103 45.100 0.003 0.000 0.698 116 G HN 0.277 nan 8.290 nan 0.000 0.521 117 I N 0.999 121.578 120.570 0.015 0.000 2.359 117 I HA 0.311 4.481 4.170 0.001 0.000 0.294 117 I C -0.416 175.727 176.117 0.043 0.000 0.987 117 I CA -0.883 60.431 61.300 0.023 0.000 1.225 117 I CB 1.220 39.244 38.000 0.040 0.000 1.366 117 I HN -0.080 nan 8.210 nan 0.000 0.466 118 D N 5.651 126.063 120.400 0.021 0.000 2.264 118 D HA 0.166 4.806 4.640 0.001 0.000 0.250 118 D C -1.059 175.269 176.300 0.046 0.000 1.113 118 D CA 0.166 54.184 54.000 0.031 0.000 0.871 118 D CB 1.482 42.276 40.800 -0.010 0.000 1.167 118 D HN 0.348 nan 8.370 nan 0.000 0.447 119 Y N 1.973 122.255 120.300 -0.030 0.000 2.326 119 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 119 Y C -0.563 175.326 175.900 -0.017 0.000 0.962 119 Y CA -0.797 57.285 58.100 -0.032 0.000 1.167 119 Y CB 1.217 39.665 38.460 -0.021 0.000 1.148 119 Y HN 0.182 nan 8.280 nan 0.000 0.463 120 V N 4.018 123.852 119.914 -0.133 0.000 2.588 120 V HA 0.520 4.641 4.120 0.001 0.000 0.304 120 V C -1.036 175.038 176.094 -0.032 0.000 1.042 120 V CA -0.819 61.471 62.300 -0.017 0.000 0.877 120 V CB 1.789 33.592 31.823 -0.033 0.000 0.996 120 V HN 0.757 nan 8.190 nan 0.000 0.425 121 D N 4.544 124.991 120.400 0.078 0.000 2.312 121 D HA 0.523 5.163 4.640 0.001 0.000 0.252 121 D C 0.102 176.448 176.300 0.076 0.000 1.150 121 D CA -0.025 54.024 54.000 0.081 0.000 0.870 121 D CB 1.892 42.756 40.800 0.107 0.000 1.153 121 D HN 1.121 nan 8.370 nan 0.000 0.457 122 A N 3.626 126.487 122.820 0.070 0.000 3.365 122 A HA 0.351 4.671 4.320 0.001 0.000 0.258 122 A C -2.608 175.042 177.584 0.109 0.000 0.964 122 A CA -1.081 51.018 52.037 0.103 0.000 0.988 122 A CB 0.491 19.555 19.000 0.107 0.000 1.193 122 A HN 0.431 nan 8.150 nan 0.000 0.508 123 P HA 0.301 nan 4.420 nan 0.000 0.269 123 P C 0.172 177.523 177.300 0.085 0.000 1.215 123 P CA 0.368 63.518 63.100 0.083 0.000 0.780 123 P CB 1.384 33.122 31.700 0.063 0.000 0.898 124 V N -0.862 119.097 119.914 0.074 0.000 2.960 124 V HA 0.878 4.998 4.120 0.001 0.000 0.315 124 V C -0.318 175.800 176.094 0.039 0.000 1.087 124 V CA -0.893 61.449 62.300 0.069 0.000 0.982 124 V CB 1.741 33.607 31.823 0.072 0.000 1.039 124 V HN 0.755 nan 8.190 nan 0.000 0.437 125 S N 0.448 116.166 115.700 0.031 0.000 2.599 125 S HA 0.966 5.437 4.470 0.001 0.000 0.287 125 S C 0.481 175.085 174.600 0.007 0.000 1.105 125 S CA 0.011 58.211 58.200 -0.001 0.000 0.899 125 S CB 1.479 64.659 63.200 -0.033 0.000 1.100 125 S HN 2.700 nan 8.310 nan 0.000 0.482 126 G N -0.303 108.492 108.800 -0.007 0.000 2.421 126 G HA2 0.405 4.366 3.960 0.001 0.000 0.188 126 G HA3 0.405 4.366 3.960 0.001 0.000 0.188 126 G C 1.166 176.073 174.900 0.011 0.000 1.001 126 G CA 0.428 45.531 45.100 0.004 0.000 0.693 126 G HN 2.460 nan 8.290 nan 0.000 0.479 127 G N -0.855 107.954 108.800 0.015 0.000 2.698 127 G HA2 0.131 4.092 3.960 0.001 0.000 0.233 127 G HA3 0.131 4.092 3.960 0.001 0.000 0.233 127 G C 1.181 176.095 174.900 0.024 0.000 1.352 127 G CA 1.514 46.631 45.100 0.028 0.000 0.879 127 G HN 1.806 nan 8.290 nan 0.000 0.567 128 T N -1.493 113.077 114.554 0.027 0.000 2.904 128 T HA 0.038 4.389 4.350 0.001 0.000 0.267 128 T C 2.032 176.737 174.700 0.008 0.000 1.059 128 T CA 1.843 63.951 62.100 0.015 0.000 1.137 128 T CB -0.151 68.727 68.868 0.016 0.000 0.879 128 T HN 0.677 nan 8.240 nan 0.000 0.467 129 K N 1.199 121.607 120.400 0.015 0.000 2.057 129 K HA 0.015 4.336 4.320 0.001 0.000 0.207 129 K C 2.726 179.330 176.600 0.006 0.000 1.049 129 K CA 1.360 57.654 56.287 0.011 0.000 0.931 129 K CB -0.736 31.775 32.500 0.018 0.000 0.714 129 K HN 0.512 nan 8.250 nan 0.000 0.440 130 G N 1.261 110.067 108.800 0.010 0.000 2.422 130 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 130 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 130 G C 1.647 176.547 174.900 0.000 0.000 1.140 130 G CA 0.897 46.001 45.100 0.007 0.000 0.775 130 G HN 0.339 nan 8.290 nan 0.000 0.545 131 A N 0.968 123.787 122.820 -0.003 0.000 1.898 131 A HA 0.009 4.329 4.320 0.001 0.000 0.216 131 A C 2.141 179.709 177.584 -0.028 0.000 1.181 131 A CA 1.867 53.895 52.037 -0.015 0.000 0.620 131 A CB -0.362 18.629 19.000 -0.016 0.000 0.819 131 A HN 0.431 nan 8.150 nan 0.000 0.442 132 E N -0.297 119.889 120.200 -0.023 0.000 2.051 132 E HA -0.097 4.253 4.350 0.001 0.000 0.192 132 E C 2.137 178.723 176.600 -0.024 0.000 0.991 132 E CA 1.060 57.443 56.400 -0.028 0.000 0.799 132 E CB -0.267 29.421 29.700 -0.021 0.000 0.748 132 E HN 0.593 nan 8.360 nan 0.000 0.449 133 A N 0.261 123.072 122.820 -0.015 0.000 2.168 133 A HA 0.150 4.470 4.320 0.001 0.000 0.215 133 A C 1.738 179.314 177.584 -0.014 0.000 1.152 133 A CA 0.890 52.920 52.037 -0.012 0.000 0.716 133 A CB -0.489 18.508 19.000 -0.005 0.000 0.794 133 A HN 0.358 nan 8.150 nan 0.000 0.465 134 G N -0.739 108.050 108.800 -0.017 0.000 2.198 134 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 134 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 134 G C 0.621 175.517 174.900 -0.008 0.000 1.025 134 G CA 1.270 46.360 45.100 -0.017 0.000 0.769 134 G HN 1.388 nan 8.290 nan 0.000 0.507 135 T N -1.891 112.662 114.554 -0.001 0.000 3.129 135 T HA 0.571 4.921 4.350 0.001 0.000 0.267 135 T C 1.053 175.762 174.700 0.016 0.000 1.018 135 T CA -0.334 61.769 62.100 0.006 0.000 0.903 135 T CB 0.329 69.201 68.868 0.006 0.000 1.067 135 T HN 0.437 nan 8.240 nan 0.000 0.549 136 L N 2.461 123.694 121.223 0.017 0.000 2.543 136 L HA 0.160 4.500 4.340 0.001 0.000 0.285 136 L C 0.519 177.420 176.870 0.052 0.000 1.236 136 L CA 0.195 55.053 54.840 0.031 0.000 0.871 136 L CB 0.183 42.260 42.059 0.030 0.000 1.121 136 L HN 0.194 nan 8.230 nan 0.000 0.501 137 T N 4.797 119.394 114.554 0.071 0.000 2.780 137 T HA 0.502 4.852 4.350 0.001 0.000 0.294 137 T C 0.032 174.815 174.700 0.139 0.000 0.949 137 T CA -0.147 62.029 62.100 0.127 0.000 1.074 137 T CB 0.388 69.345 68.868 0.149 0.000 0.910 137 T HN 0.262 nan 8.240 nan 0.000 0.501 138 I N 4.051 124.730 120.570 0.182 0.000 2.418 138 I HA 0.385 4.555 4.170 0.001 0.000 0.287 138 I C -0.376 175.890 176.117 0.248 0.000 1.008 138 I CA -0.721 60.687 61.300 0.180 0.000 1.104 138 I CB 1.708 39.803 38.000 0.158 0.000 1.264 138 I HN 0.422 nan 8.210 nan 0.000 0.438 139 M N 6.728 126.444 119.600 0.193 0.000 2.066 139 M HA 0.436 4.917 4.480 0.001 0.000 0.340 139 M C -0.884 175.518 176.300 0.170 0.000 1.053 139 M CA -0.549 54.860 55.300 0.181 0.000 0.983 139 M CB 1.784 34.432 32.600 0.079 0.000 1.520 139 M HN 0.211 nan 8.290 nan 0.000 0.428 140 V N 2.290 122.334 119.914 0.218 0.000 2.417 140 V HA 0.744 4.864 4.120 0.001 0.000 0.291 140 V C 0.401 176.626 176.094 0.218 0.000 1.024 140 V CA -0.794 61.649 62.300 0.239 0.000 0.861 140 V CB 1.707 33.764 31.823 0.390 0.000 0.985 140 V HN 0.950 nan 8.190 nan 0.000 0.436 141 G N 2.956 111.858 108.800 0.169 0.000 2.415 141 G HA2 0.777 4.737 3.960 0.001 0.000 0.317 141 G HA3 0.777 4.737 3.960 0.001 0.000 0.317 141 G C -0.378 174.625 174.900 0.171 0.000 1.152 141 G CA 0.261 45.449 45.100 0.147 0.000 0.956 141 G HN 1.249 nan 8.290 nan 0.000 0.458 142 A N 1.890 124.854 122.820 0.240 0.000 2.540 142 A HA 0.832 5.153 4.320 0.001 0.000 0.291 142 A C 0.170 177.896 177.584 0.237 0.000 1.083 142 A CA -0.098 52.054 52.037 0.192 0.000 0.650 142 A CB 0.491 19.575 19.000 0.140 0.000 1.292 142 A HN 1.872 nan 8.150 nan 0.000 0.435 143 S N -0.266 115.517 115.700 0.138 0.000 2.589 143 S HA 0.302 4.773 4.470 0.001 0.000 0.265 143 S C 0.868 175.537 174.600 0.114 0.000 1.342 143 S CA 0.877 59.154 58.200 0.127 0.000 1.005 143 S CB 1.055 64.300 63.200 0.075 0.000 0.909 143 S HN 0.947 nan 8.310 nan 0.000 0.555 144 E N 1.762 122.048 120.200 0.144 0.000 2.051 144 E HA -0.098 4.253 4.350 0.001 0.000 0.192 144 E C 2.139 178.779 176.600 0.068 0.000 0.991 144 E CA 1.969 58.437 56.400 0.114 0.000 0.799 144 E CB -1.035 28.742 29.700 0.130 0.000 0.748 144 E HN 0.810 nan 8.360 nan 0.000 0.449 145 A N -0.006 122.846 122.820 0.053 0.000 1.908 145 A HA -0.162 4.159 4.320 0.001 0.000 0.218 145 A C 2.532 180.120 177.584 0.007 0.000 1.181 145 A CA 1.864 53.917 52.037 0.028 0.000 0.627 145 A CB -0.789 18.224 19.000 0.022 0.000 0.818 145 A HN 0.207 nan 8.150 nan 0.000 0.445 146 V N -1.414 118.507 119.914 0.011 0.000 2.453 146 V HA -0.175 3.946 4.120 0.001 0.000 0.247 146 V C 2.229 178.302 176.094 -0.036 0.000 1.048 146 V CA 1.800 64.091 62.300 -0.014 0.000 1.049 146 V CB -0.912 30.912 31.823 0.002 0.000 0.672 146 V HN 0.624 nan 8.190 nan 0.000 0.457 147 F N 1.560 121.391 119.950 -0.199 0.000 2.102 147 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 147 F C 2.356 178.053 175.800 -0.172 0.000 1.105 147 F CA 2.117 59.953 58.000 -0.273 0.000 1.239 147 F CB -0.210 38.400 39.000 -0.650 0.000 0.991 147 F HN 0.200 nan 8.300 nan 0.000 0.474 148 E N 0.101 120.234 120.200 -0.111 0.000 2.110 148 E HA -0.270 4.080 4.350 0.001 0.000 0.193 148 E C 2.170 178.656 176.600 -0.190 0.000 0.988 148 E CA 1.404 57.712 56.400 -0.153 0.000 0.804 148 E CB -0.230 29.460 29.700 -0.016 0.000 0.745 148 E HN 0.387 nan 8.360 nan 0.000 0.458 149 K N 0.995 121.311 120.400 -0.140 0.000 2.009 149 K HA -0.177 4.144 4.320 0.001 0.000 0.210 149 K C 2.190 178.693 176.600 -0.162 0.000 1.049 149 K CA 1.848 58.062 56.287 -0.121 0.000 0.929 149 K CB -0.144 32.302 32.500 -0.089 0.000 0.714 149 K HN 0.261 nan 8.250 nan 0.000 0.440 150 I N -1.823 118.615 120.570 -0.221 0.000 3.427 150 I HA -0.054 4.116 4.170 0.001 0.000 0.288 150 I C 2.249 178.206 176.117 -0.267 0.000 1.249 150 I CA 0.301 61.472 61.300 -0.214 0.000 1.421 150 I CB -0.175 37.704 38.000 -0.202 0.000 1.086 150 I HN 0.168 nan 8.210 nan 0.000 0.448 151 Q N 2.627 122.147 119.800 -0.466 0.000 2.077 151 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 151 Q C -0.427 175.423 176.000 -0.249 0.000 0.989 151 Q CA 2.615 58.094 55.803 -0.540 0.000 0.853 151 Q CB -1.403 26.850 28.738 -0.808 0.000 0.907 151 Q HN 0.384 nan 8.270 nan 0.000 0.418 152 P HA -0.104 nan 4.420 nan 0.000 0.216 152 P C 1.678 178.947 177.300 -0.052 0.000 1.150 152 P CA 1.169 64.212 63.100 -0.094 0.000 0.837 152 P CB -0.110 31.545 31.700 -0.075 0.000 0.786 153 V N -0.800 119.093 119.914 -0.035 0.000 2.307 153 V HA -0.189 3.932 4.120 0.001 0.000 0.245 153 V C 2.345 178.473 176.094 0.057 0.000 1.045 153 V CA 1.431 63.752 62.300 0.035 0.000 1.024 153 V CB -1.232 30.646 31.823 0.091 0.000 0.651 153 V HN 0.007 nan 8.190 nan 0.000 0.449 154 L N 0.302 121.550 121.223 0.041 0.000 2.081 154 L HA -0.151 4.190 4.340 0.001 0.000 0.212 154 L C 2.530 179.404 176.870 0.008 0.000 1.080 154 L CA 1.881 56.750 54.840 0.050 0.000 0.754 154 L CB -1.277 40.785 42.059 0.006 0.000 0.893 154 L HN 0.294 nan 8.230 nan 0.000 0.433 155 S N -1.524 114.161 115.700 -0.026 0.000 2.474 155 S HA -0.097 4.373 4.470 0.001 0.000 0.235 155 S C 2.007 176.596 174.600 -0.018 0.000 0.997 155 S CA 0.923 59.108 58.200 -0.026 0.000 0.949 155 S CB -0.144 63.031 63.200 -0.042 0.000 0.766 155 S HN 0.348 nan 8.310 nan 0.000 0.517 156 V N 2.746 122.652 119.914 -0.013 0.000 2.407 156 V HA -0.016 4.105 4.120 0.001 0.000 0.245 156 V C 1.739 177.821 176.094 -0.021 0.000 1.041 156 V CA 1.500 63.791 62.300 -0.015 0.000 1.040 156 V CB -0.282 31.535 31.823 -0.010 0.000 0.671 156 V HN 0.656 nan 8.190 nan 0.000 0.455 157 I N -0.940 119.614 120.570 -0.027 0.000 2.876 157 I HA 0.431 4.602 4.170 0.001 0.000 0.264 157 I C 1.029 177.134 176.117 -0.020 0.000 1.204 157 I CA 0.808 62.083 61.300 -0.043 0.000 1.485 157 I CB -0.555 37.386 38.000 -0.099 0.000 1.103 157 I HN 0.297 nan 8.210 nan 0.000 0.446 158 G N 0.596 109.394 108.800 -0.003 0.000 2.630 158 G HA2 0.416 4.377 3.960 0.001 0.000 0.296 158 G HA3 0.416 4.377 3.960 0.001 0.000 0.296 158 G C -0.267 174.635 174.900 0.003 0.000 1.285 158 G CA -0.488 44.619 45.100 0.011 0.000 0.958 158 G HN 0.064 nan 8.290 nan 0.000 0.479 159 K N -1.010 119.393 120.400 0.006 0.000 2.218 159 K HA 0.138 4.458 4.320 0.001 0.000 0.214 159 K C -0.323 176.260 176.600 -0.030 0.000 1.033 159 K CA 0.052 56.334 56.287 -0.008 0.000 0.949 159 K CB 0.313 32.812 32.500 -0.002 0.000 0.993 159 K HN 0.323 nan 8.250 nan 0.000 0.464 160 D N 2.506 122.889 120.400 -0.027 0.000 2.374 160 D HA 0.135 4.775 4.640 0.001 0.000 0.240 160 D C -0.650 175.571 176.300 -0.131 0.000 1.229 160 D CA 0.065 53.987 54.000 -0.131 0.000 0.895 160 D CB 0.679 41.449 40.800 -0.050 0.000 1.046 160 D HN 0.162 nan 8.370 nan 0.000 0.498 161 I N 3.396 123.870 120.570 -0.159 0.000 2.307 161 I HA 0.170 4.341 4.170 0.001 0.000 0.289 161 I C -0.245 175.860 176.117 -0.019 0.000 1.021 161 I CA -0.778 60.534 61.300 0.020 0.000 1.224 161 I CB -0.306 37.754 38.000 0.100 0.000 1.376 161 I HN 0.150 nan 8.210 nan 0.000 0.470 162 Y N 4.306 124.708 120.300 0.171 0.000 2.328 162 Y HA 0.257 4.807 4.550 0.000 0.000 0.337 162 Y C 0.654 176.580 175.900 0.043 0.000 1.008 162 Y CA -0.573 57.578 58.100 0.085 0.000 1.129 162 Y CB 0.880 39.359 38.460 0.032 0.000 1.185 162 Y HN 0.414 nan 8.280 nan 0.000 0.476 163 H N 4.076 122.994 119.070 -0.253 0.000 2.908 163 H HA 0.223 4.778 4.556 -0.001 0.000 0.269 163 H C 0.587 175.782 175.328 -0.222 0.000 1.303 163 H CA -0.994 54.700 56.048 -0.591 0.000 1.341 163 H CB 0.300 29.213 29.762 -1.415 0.000 1.519 163 H HN 0.583 nan 8.280 nan 0.000 0.505 164 V N 1.936 121.787 119.914 -0.104 0.000 3.235 164 V HA 0.460 4.580 4.120 0.001 0.000 0.259 164 V C 1.003 176.967 176.094 -0.217 0.000 1.133 164 V CA 0.977 63.201 62.300 -0.126 0.000 1.128 164 V CB -0.481 31.313 31.823 -0.048 0.000 0.757 164 V HN 0.815 nan 8.190 nan 0.000 0.469 165 G N -0.778 107.830 108.800 -0.320 0.000 2.351 165 G HA2 0.170 4.131 3.960 0.001 0.000 0.279 165 G HA3 0.170 4.131 3.960 0.001 0.000 0.279 165 G C -1.756 173.067 174.900 -0.127 0.000 1.297 165 G CA 0.015 44.955 45.100 -0.267 0.000 0.886 165 G HN 0.160 nan 8.290 nan 0.000 0.493 166 D N -0.120 120.256 120.400 -0.040 0.000 2.447 166 D HA 0.509 5.150 4.640 0.001 0.000 0.265 166 D C 0.803 177.139 176.300 0.060 0.000 1.250 166 D CA 0.298 54.326 54.000 0.046 0.000 1.046 166 D CB 0.638 41.457 40.800 0.031 0.000 1.095 166 D HN 0.344 nan 8.370 nan 0.000 0.555 167 T N -0.126 114.472 114.554 0.074 0.000 2.891 167 T HA 0.335 4.685 4.350 0.001 0.000 0.296 167 T C 1.099 175.833 174.700 0.057 0.000 1.025 167 T CA 1.028 63.175 62.100 0.078 0.000 1.149 167 T CB 0.250 69.165 68.868 0.077 0.000 1.007 167 T HN 0.590 nan 8.240 nan 0.000 0.528 168 G N 1.972 110.811 108.800 0.066 0.000 2.217 168 G HA2 -0.233 3.727 3.960 0.001 0.000 0.246 168 G HA3 -0.233 3.727 3.960 0.001 0.000 0.246 168 G C 1.098 176.018 174.900 0.033 0.000 0.990 168 G CA 0.286 45.415 45.100 0.048 0.000 0.627 168 G HN 1.057 nan 8.290 nan 0.000 0.522 169 A N 0.460 123.297 122.820 0.028 0.000 1.930 169 A HA 0.446 4.766 4.320 0.001 0.000 0.215 169 A C 2.712 180.303 177.584 0.011 0.000 1.176 169 A CA 2.082 54.121 52.037 0.005 0.000 0.632 169 A CB -0.897 18.090 19.000 -0.021 0.000 0.819 169 A HN 1.566 nan 8.150 nan 0.000 0.445 170 G N 0.215 109.039 108.800 0.041 0.000 2.433 170 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 170 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 170 G C 1.144 176.066 174.900 0.036 0.000 1.186 170 G CA 1.210 46.340 45.100 0.050 0.000 0.779 170 G HN 0.435 nan 8.290 nan 0.000 0.543 171 D N 1.118 121.544 120.400 0.044 0.000 2.133 171 D HA -0.109 4.532 4.640 0.001 0.000 0.195 171 D C 2.838 179.148 176.300 0.017 0.000 0.997 171 D CA 1.372 55.393 54.000 0.036 0.000 0.840 171 D CB -0.536 40.291 40.800 0.045 0.000 0.947 171 D HN 0.308 nan 8.370 nan 0.000 0.452 172 A N 0.664 123.490 122.820 0.009 0.000 1.883 172 A HA -0.155 4.165 4.320 0.001 0.000 0.217 172 A C 2.469 180.043 177.584 -0.017 0.000 1.186 172 A CA 1.597 53.631 52.037 -0.004 0.000 0.624 172 A CB -0.900 18.095 19.000 -0.009 0.000 0.822 172 A HN 0.203 nan 8.150 nan 0.000 0.444 173 V N -0.267 119.632 119.914 -0.026 0.000 2.453 173 V HA -0.175 3.946 4.120 0.001 0.000 0.247 173 V C 2.479 178.544 176.094 -0.048 0.000 1.048 173 V CA 2.751 65.021 62.300 -0.050 0.000 1.049 173 V CB -0.414 31.362 31.823 -0.078 0.000 0.672 173 V HN 0.682 nan 8.190 nan 0.000 0.457 174 K N 0.372 120.753 120.400 -0.032 0.000 2.009 174 K HA -0.160 4.160 4.320 0.001 0.000 0.210 174 K C 1.854 178.440 176.600 -0.023 0.000 1.049 174 K CA 2.416 58.687 56.287 -0.028 0.000 0.929 174 K CB -0.546 31.951 32.500 -0.005 0.000 0.714 174 K HN 0.520 nan 8.250 nan 0.000 0.440 175 I N 0.156 120.719 120.570 -0.011 0.000 2.194 175 I HA -0.301 3.869 4.170 0.001 0.000 0.246 175 I C 2.051 178.160 176.117 -0.013 0.000 1.093 175 I CA 1.143 62.438 61.300 -0.007 0.000 1.355 175 I CB -0.185 37.814 38.000 -0.003 0.000 1.046 175 I HN 0.030 nan 8.210 nan 0.000 0.413 176 V N 0.831 120.734 119.914 -0.019 0.000 2.358 176 V HA -0.272 3.849 4.120 0.001 0.000 0.246 176 V C 2.162 178.242 176.094 -0.024 0.000 1.047 176 V CA 2.282 64.570 62.300 -0.020 0.000 1.035 176 V CB -0.923 30.884 31.823 -0.027 0.000 0.658 176 V HN 0.501 nan 8.190 nan 0.000 0.452 177 N N 0.991 119.667 118.700 -0.039 0.000 2.084 177 N HA -0.181 4.560 4.740 0.001 0.000 0.190 177 N C 1.582 177.072 175.510 -0.034 0.000 1.030 177 N CA 1.893 54.913 53.050 -0.049 0.000 0.849 177 N CB -0.215 38.224 38.487 -0.079 0.000 1.012 177 N HN 0.413 nan 8.380 nan 0.000 0.423 178 N N 0.530 119.211 118.700 -0.032 0.000 2.331 178 N HA -0.092 4.648 4.740 0.001 0.000 0.180 178 N C 1.681 177.199 175.510 0.014 0.000 1.019 178 N CA 0.406 53.446 53.050 -0.018 0.000 0.881 178 N CB -0.438 38.043 38.487 -0.009 0.000 0.972 178 N HN 0.390 nan 8.380 nan 0.000 0.435 179 L N 0.429 121.659 121.223 0.012 0.000 2.012 179 L HA -0.134 4.207 4.340 0.001 0.000 0.210 179 L C 1.773 178.672 176.870 0.048 0.000 1.073 179 L CA 1.289 56.144 54.840 0.026 0.000 0.748 179 L CB -0.232 41.836 42.059 0.015 0.000 0.891 179 L HN 0.097 nan 8.230 nan 0.000 0.431 180 L N -0.656 120.589 121.223 0.036 0.000 2.056 180 L HA -0.222 4.119 4.340 0.001 0.000 0.207 180 L C 2.578 179.495 176.870 0.078 0.000 1.078 180 L CA 0.780 55.650 54.840 0.050 0.000 0.749 180 L CB -0.594 41.482 42.059 0.029 0.000 0.901 180 L HN 0.347 nan 8.230 nan 0.000 0.433 181 L N 0.425 121.691 121.223 0.073 0.000 1.990 181 L HA -0.152 4.189 4.340 0.001 0.000 0.213 181 L C 2.340 179.303 176.870 0.155 0.000 1.072 181 L CA 2.359 57.265 54.840 0.110 0.000 0.755 181 L CB -1.241 40.862 42.059 0.073 0.000 0.889 181 L HN 0.165 nan 8.230 nan 0.000 0.432 182 G N -1.487 107.399 108.800 0.143 0.000 2.421 182 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 182 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 182 G C 1.615 176.723 174.900 0.346 0.000 1.171 182 G CA 0.995 46.235 45.100 0.233 0.000 0.775 182 G HN 0.555 nan 8.290 nan 0.000 0.543 183 C N 0.752 120.179 119.300 0.212 0.000 2.432 183 C HA -0.053 4.408 4.460 0.001 0.000 0.277 183 C C 2.856 177.934 174.990 0.147 0.000 1.249 183 C CA 0.953 60.072 59.018 0.169 0.000 1.725 183 C CB -0.945 26.860 27.740 0.109 0.000 2.028 183 C HN 0.436 nan 8.230 nan 0.000 0.477 184 N N 0.673 119.456 118.700 0.138 0.000 2.166 184 N HA -0.119 4.621 4.740 0.001 0.000 0.186 184 N C 1.538 177.126 175.510 0.129 0.000 1.019 184 N CA 1.260 54.379 53.050 0.116 0.000 0.856 184 N CB -0.527 38.027 38.487 0.111 0.000 0.993 184 N HN 0.451 nan 8.380 nan 0.000 0.426 185 M N 1.062 120.771 119.600 0.182 0.000 2.099 185 M HA 0.083 4.563 4.480 0.001 0.000 0.262 185 M C 1.863 178.239 176.300 0.127 0.000 1.067 185 M CA 1.172 56.588 55.300 0.194 0.000 1.124 185 M CB -0.602 32.190 32.600 0.319 0.000 1.353 185 M HN 0.120 nan 8.290 nan 0.000 0.410 186 A N -0.851 122.031 122.820 0.103 0.000 1.917 186 A HA -0.181 4.140 4.320 0.001 0.000 0.219 186 A C 2.258 179.877 177.584 0.058 0.000 1.182 186 A CA 2.438 54.456 52.037 -0.032 0.000 0.633 186 A CB -1.265 17.713 19.000 -0.036 0.000 0.819 186 A HN 0.613 nan 8.150 nan 0.000 0.448 187 S N -0.624 115.117 115.700 0.069 0.000 2.368 187 S HA -0.128 4.343 4.470 0.001 0.000 0.225 187 S C 1.846 176.474 174.600 0.046 0.000 1.030 187 S CA 1.354 59.584 58.200 0.050 0.000 0.999 187 S CB -0.449 62.779 63.200 0.047 0.000 0.844 187 S HN 0.473 nan 8.310 nan 0.000 0.459 188 L N 2.085 123.347 121.223 0.064 0.000 2.042 188 L HA -0.064 4.277 4.340 0.001 0.000 0.210 188 L C 2.372 179.289 176.870 0.077 0.000 1.076 188 L CA 1.815 56.694 54.840 0.066 0.000 0.749 188 L CB -1.131 40.975 42.059 0.079 0.000 0.893 188 L HN 0.250 nan 8.230 nan 0.000 0.432 189 A N 0.097 122.979 122.820 0.103 0.000 1.859 189 A HA -0.303 4.017 4.320 0.001 0.000 0.217 189 A C 2.181 179.872 177.584 0.178 0.000 1.198 189 A CA 2.197 54.333 52.037 0.164 0.000 0.629 189 A CB -0.938 18.172 19.000 0.184 0.000 0.830 189 A HN 0.731 nan 8.150 nan 0.000 0.446 190 E N -0.223 120.026 120.200 0.081 0.000 2.106 190 E HA 0.011 4.362 4.350 0.001 0.000 0.192 190 E C 2.021 178.545 176.600 -0.125 0.000 0.984 190 E CA 1.048 57.323 56.400 -0.209 0.000 0.806 190 E CB -0.453 28.986 29.700 -0.435 0.000 0.750 190 E HN 0.480 nan 8.360 nan 0.000 0.458 191 A N 2.003 124.793 122.820 -0.050 0.000 1.908 191 A HA -0.116 4.205 4.320 0.001 0.000 0.218 191 A C 2.332 179.909 177.584 -0.011 0.000 1.181 191 A CA 1.331 53.349 52.037 -0.032 0.000 0.627 191 A CB -0.717 18.279 19.000 -0.006 0.000 0.818 191 A HN 0.280 nan 8.150 nan 0.000 0.445 192 L N -0.624 120.611 121.223 0.020 0.000 2.056 192 L HA -0.137 4.204 4.340 0.001 0.000 0.207 192 L C 2.527 179.415 176.870 0.031 0.000 1.078 192 L CA 0.929 55.791 54.840 0.036 0.000 0.749 192 L CB -0.543 41.556 42.059 0.066 0.000 0.901 192 L HN 0.247 nan 8.230 nan 0.000 0.433 193 V N -0.005 119.928 119.914 0.033 0.000 2.343 193 V HA -0.299 3.822 4.120 0.001 0.000 0.247 193 V C 2.415 178.501 176.094 -0.013 0.000 1.051 193 V CA 1.651 63.967 62.300 0.026 0.000 1.036 193 V CB -0.434 31.415 31.823 0.043 0.000 0.654 193 V HN 0.315 nan 8.190 nan 0.000 0.451 194 L N 1.376 122.570 121.223 -0.048 0.000 2.012 194 L HA -0.075 4.265 4.340 0.001 0.000 0.210 194 L C 2.367 179.221 176.870 -0.027 0.000 1.073 194 L CA 2.546 57.353 54.840 -0.054 0.000 0.748 194 L CB -1.358 40.656 42.059 -0.074 0.000 0.891 194 L HN 0.277 nan 8.230 nan 0.000 0.431 195 G N -1.188 107.603 108.800 -0.015 0.000 2.446 195 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 195 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 195 G C 1.544 176.445 174.900 0.001 0.000 1.168 195 G CA 1.141 46.238 45.100 -0.005 0.000 0.771 195 G HN 0.342 nan 8.290 nan 0.000 0.551 196 V N 1.024 120.944 119.914 0.009 0.000 2.295 196 V HA -0.165 3.956 4.120 0.001 0.000 0.246 196 V C 2.689 178.788 176.094 0.008 0.000 1.049 196 V CA 2.309 64.618 62.300 0.014 0.000 1.024 196 V CB -0.427 31.412 31.823 0.026 0.000 0.648 196 V HN 0.379 nan 8.190 nan 0.000 0.447 197 K N 0.182 120.584 120.400 0.003 0.000 2.152 197 K HA -0.174 4.147 4.320 0.001 0.000 0.206 197 K C 1.712 178.309 176.600 -0.005 0.000 1.048 197 K CA 1.978 58.264 56.287 -0.002 0.000 0.933 197 K CB -0.776 31.717 32.500 -0.011 0.000 0.721 197 K HN 0.570 nan 8.250 nan 0.000 0.447 198 C N -0.117 119.178 119.300 -0.008 0.000 2.573 198 C HA 0.387 4.847 4.460 0.001 0.000 0.273 198 C C 1.254 176.242 174.990 -0.003 0.000 1.346 198 C CA 0.171 59.184 59.018 -0.008 0.000 1.702 198 C CB -1.304 26.430 27.740 -0.011 0.000 1.751 198 C HN 0.724 nan 8.230 nan 0.000 0.583 199 G N 0.508 109.308 108.800 0.001 0.000 2.131 199 G HA2 -0.199 3.762 3.960 0.001 0.000 0.223 199 G HA3 -0.199 3.762 3.960 0.001 0.000 0.223 199 G C -0.124 174.779 174.900 0.004 0.000 0.990 199 G CA -0.383 44.719 45.100 0.003 0.000 0.671 199 G HN 0.513 nan 8.290 nan 0.000 0.521 200 L N 0.140 121.366 121.223 0.005 0.000 2.334 200 L HA 0.519 4.859 4.340 0.001 0.000 0.277 200 L C 0.752 177.628 176.870 0.010 0.000 1.075 200 L CA -0.814 54.030 54.840 0.007 0.000 0.804 200 L CB 1.079 43.142 42.059 0.006 0.000 1.174 200 L HN 0.021 nan 8.230 nan 0.000 0.438 201 K N 3.366 123.772 120.400 0.010 0.000 2.218 201 K HA 0.182 4.503 4.320 0.001 0.000 0.276 201 K C -1.663 174.946 176.600 0.015 0.000 1.022 201 K CA -1.301 54.993 56.287 0.012 0.000 0.946 201 K CB 0.695 33.201 32.500 0.009 0.000 1.000 201 K HN 0.222 nan 8.250 nan 0.000 0.468 202 P HA -0.220 nan 4.420 nan 0.000 0.216 202 P C 0.172 177.482 177.300 0.017 0.000 1.150 202 P CA 1.374 64.489 63.100 0.024 0.000 0.843 202 P CB 0.267 31.985 31.700 0.030 0.000 0.787 203 E N -1.112 119.095 120.200 0.011 0.000 2.077 203 E HA -0.137 4.214 4.350 0.001 0.000 0.193 203 E C 1.981 178.586 176.600 0.007 0.000 0.989 203 E CA 1.671 58.075 56.400 0.007 0.000 0.800 203 E CB -1.582 28.120 29.700 0.003 0.000 0.746 203 E HN 0.228 nan 8.360 nan 0.000 0.452 204 T N 0.805 115.364 114.554 0.008 0.000 2.746 204 T HA -0.146 4.205 4.350 0.001 0.000 0.267 204 T C 1.874 176.579 174.700 0.008 0.000 1.039 204 T CA 1.426 63.530 62.100 0.007 0.000 1.142 204 T CB -0.201 68.671 68.868 0.006 0.000 0.866 204 T HN 0.113 nan 8.240 nan 0.000 0.444 205 M N 0.707 120.314 119.600 0.011 0.000 2.132 205 M HA -0.110 4.371 4.480 0.001 0.000 0.263 205 M C 2.670 178.978 176.300 0.014 0.000 1.065 205 M CA 1.412 56.720 55.300 0.013 0.000 1.122 205 M CB -0.416 32.194 32.600 0.017 0.000 1.365 205 M HN 0.255 nan 8.290 nan 0.000 0.411 206 Q N 0.557 120.366 119.800 0.014 0.000 2.061 206 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 206 Q C 1.899 177.905 176.000 0.009 0.000 0.984 206 Q CA 1.898 57.709 55.803 0.012 0.000 0.846 206 Q CB -0.080 28.664 28.738 0.010 0.000 0.902 206 Q HN 0.541 nan 8.270 nan 0.000 0.421 207 E N -0.073 120.132 120.200 0.007 0.000 2.031 207 E HA -0.199 4.152 4.350 0.001 0.000 0.193 207 E C 2.008 178.613 176.600 0.008 0.000 0.994 207 E CA 1.359 57.762 56.400 0.006 0.000 0.800 207 E CB -0.094 29.609 29.700 0.005 0.000 0.752 207 E HN 0.421 nan 8.360 nan 0.000 0.447 208 I N 0.373 120.948 120.570 0.008 0.000 2.235 208 I HA -0.196 3.975 4.170 0.001 0.000 0.241 208 I C 2.382 178.505 176.117 0.010 0.000 1.085 208 I CA 0.654 61.959 61.300 0.008 0.000 1.378 208 I CB -0.097 37.907 38.000 0.007 0.000 1.076 208 I HN 0.158 nan 8.210 nan 0.000 0.415 209 I N 0.857 121.433 120.570 0.011 0.000 2.394 209 I HA -0.178 3.992 4.170 0.001 0.000 0.251 209 I C 2.592 178.719 176.117 0.016 0.000 1.136 209 I CA 1.390 62.699 61.300 0.014 0.000 1.425 209 I CB -0.785 37.224 38.000 0.015 0.000 1.079 209 I HN 0.250 nan 8.210 nan 0.000 0.425 210 G N 1.017 109.826 108.800 0.014 0.000 2.462 210 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 210 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 210 G C 1.488 176.397 174.900 0.016 0.000 1.121 210 G CA 0.571 45.680 45.100 0.015 0.000 0.758 210 G HN 0.387 nan 8.290 nan 0.000 0.559 211 K N 0.145 120.553 120.400 0.014 0.000 2.440 211 K HA 0.325 4.645 4.320 0.001 0.000 0.206 211 K C -0.149 176.459 176.600 0.013 0.000 1.025 211 K CA -0.117 56.178 56.287 0.014 0.000 1.135 211 K CB 0.883 33.390 32.500 0.011 0.000 0.856 211 K HN 0.133 nan 8.250 nan 0.000 0.502 212 S N -0.362 115.347 115.700 0.015 0.000 2.740 212 S HA 0.101 4.571 4.470 0.001 0.000 0.300 212 S C 0.962 175.572 174.600 0.016 0.000 1.147 212 S CA -0.754 57.455 58.200 0.013 0.000 0.871 212 S CB 1.664 64.870 63.200 0.011 0.000 1.173 212 S HN 0.240 nan 8.310 nan 0.000 0.510 213 S N 0.248 115.957 115.700 0.014 0.000 2.474 213 S HA -0.006 4.465 4.470 0.001 0.000 0.235 213 S C 1.614 176.225 174.600 0.018 0.000 0.997 213 S CA 0.842 59.051 58.200 0.016 0.000 0.949 213 S CB -0.694 62.514 63.200 0.012 0.000 0.766 213 S HN 0.869 nan 8.310 nan 0.000 0.517 214 G N 2.273 111.084 108.800 0.018 0.000 2.744 214 G HA2 0.014 3.975 3.960 0.001 0.000 0.211 214 G HA3 0.014 3.975 3.960 0.001 0.000 0.211 214 G C 0.653 175.569 174.900 0.028 0.000 1.143 214 G CA -0.458 44.654 45.100 0.021 0.000 0.788 214 G HN 0.748 nan 8.290 nan 0.000 0.534 215 R N 0.315 120.832 120.500 0.029 0.000 2.694 215 R HA 0.454 4.795 4.340 0.001 0.000 0.268 215 R C -0.467 175.861 176.300 0.047 0.000 1.061 215 R CA 0.327 56.448 56.100 0.034 0.000 1.133 215 R CB 0.509 30.828 30.300 0.032 0.000 1.020 215 R HN 0.138 nan 8.270 nan 0.000 0.475 216 S N 0.816 116.549 115.700 0.055 0.000 2.596 216 S HA 0.088 4.558 4.470 0.001 0.000 0.270 216 S C 0.050 174.710 174.600 0.099 0.000 1.155 216 S CA -0.911 57.340 58.200 0.085 0.000 0.827 216 S CB 0.772 64.023 63.200 0.086 0.000 1.130 216 S HN 0.767 nan 8.310 nan 0.000 0.467 217 Y N 1.826 122.146 120.300 0.033 0.000 2.181 217 Y HA -0.013 4.538 4.550 0.001 0.000 0.288 217 Y C 2.499 178.430 175.900 0.051 0.000 1.146 217 Y CA 2.465 60.586 58.100 0.035 0.000 1.164 217 Y CB -0.940 37.532 38.460 0.021 0.000 0.982 217 Y HN 0.918 nan 8.280 nan 0.000 0.515 218 A N 0.878 123.737 122.820 0.066 0.000 1.896 218 A HA -0.358 3.962 4.320 0.001 0.000 0.220 218 A C 2.494 180.050 177.584 -0.046 0.000 1.206 218 A CA 2.538 54.587 52.037 0.020 0.000 0.647 218 A CB -1.123 17.943 19.000 0.110 0.000 0.828 218 A HN 0.700 nan 8.150 nan 0.000 0.455 219 M N -0.927 118.665 119.600 -0.014 0.000 2.117 219 M HA -0.193 4.288 4.480 0.001 0.000 0.262 219 M C 1.961 178.228 176.300 -0.054 0.000 1.065 219 M CA 2.289 57.586 55.300 -0.005 0.000 1.114 219 M CB -0.229 32.382 32.600 0.017 0.000 1.361 219 M HN 0.540 nan 8.290 nan 0.000 0.408 220 E N 0.290 120.418 120.200 -0.120 0.000 2.077 220 E HA -0.176 4.175 4.350 0.001 0.000 0.193 220 E C 1.956 178.436 176.600 -0.199 0.000 0.989 220 E CA 1.619 57.933 56.400 -0.143 0.000 0.800 220 E CB -0.252 29.365 29.700 -0.138 0.000 0.746 220 E HN 0.663 nan 8.360 nan 0.000 0.452 221 A N 0.734 123.313 122.820 -0.401 0.000 1.929 221 A HA -0.128 4.193 4.320 0.001 0.000 0.216 221 A C 1.811 179.419 177.584 0.041 0.000 1.176 221 A CA 1.193 53.058 52.037 -0.286 0.000 0.628 221 A CB 0.023 18.701 19.000 -0.538 0.000 0.816 221 A HN -0.043 nan 8.150 nan 0.000 0.444 222 K N -1.709 118.732 120.400 0.068 0.000 2.313 222 K HA 0.205 4.526 4.320 0.001 0.000 0.197 222 K C 1.779 178.517 176.600 0.230 0.000 1.061 222 K CA 0.858 57.305 56.287 0.267 0.000 0.980 222 K CB -0.534 32.064 32.500 0.164 0.000 0.888 222 K HN 0.447 nan 8.250 nan 0.000 0.502 223 M N 2.089 121.754 119.600 0.107 0.000 2.065 223 M HA -0.172 4.309 4.480 0.001 0.000 0.259 223 M C 2.014 178.340 176.300 0.044 0.000 1.071 223 M CA 1.929 57.277 55.300 0.080 0.000 1.109 223 M CB -0.262 32.364 32.600 0.043 0.000 1.313 223 M HN 0.212 nan 8.290 nan 0.000 0.408 224 E N -0.787 119.417 120.200 0.007 0.000 2.051 224 E HA -0.202 4.148 4.350 0.001 0.000 0.189 224 E C 2.102 178.642 176.600 -0.101 0.000 0.979 224 E CA 1.138 57.515 56.400 -0.038 0.000 0.803 224 E CB -0.146 29.530 29.700 -0.041 0.000 0.761 224 E HN 0.540 nan 8.360 nan 0.000 0.451 225 K N -0.942 119.375 120.400 -0.138 0.000 2.097 225 K HA -0.109 4.211 4.320 0.001 0.000 0.205 225 K C 1.320 177.566 176.600 -0.589 0.000 1.050 225 K CA 1.331 57.388 56.287 -0.383 0.000 0.938 225 K CB 0.084 32.276 32.500 -0.513 0.000 0.718 225 K HN 0.093 nan 8.250 nan 0.000 0.442 226 F N -0.574 119.280 119.950 -0.161 0.000 2.532 226 F HA 0.197 4.725 4.527 0.001 0.000 0.278 226 F C 1.901 177.346 175.800 -0.592 0.000 0.975 226 F CA -0.226 57.558 58.000 -0.359 0.000 1.292 226 F CB -0.155 38.761 39.000 -0.140 0.000 1.112 226 F HN -0.168 nan 8.300 nan 0.000 0.703 227 I N 0.121 120.694 120.570 0.006 0.000 2.133 227 I HA -0.279 3.891 4.170 0.001 0.000 0.238 227 I C 2.238 178.351 176.117 -0.006 0.000 1.074 227 I CA 1.627 62.986 61.300 0.098 0.000 1.342 227 I CB -0.408 37.723 38.000 0.218 0.000 1.053 227 I HN 0.116 nan 8.210 nan 0.000 0.404 228 M N 0.215 119.805 119.600 -0.017 0.000 2.296 228 M HA -0.128 4.353 4.480 0.001 0.000 0.265 228 M C 2.467 178.725 176.300 -0.071 0.000 1.064 228 M CA 1.672 56.957 55.300 -0.024 0.000 1.109 228 M CB -0.407 32.183 32.600 -0.017 0.000 1.396 228 M HN 0.368 nan 8.290 nan 0.000 0.430 229 S N -0.358 115.257 115.700 -0.142 0.000 2.414 229 S HA 0.066 4.536 4.470 0.001 0.000 0.227 229 S C 1.770 176.264 174.600 -0.177 0.000 1.022 229 S CA 0.897 58.998 58.200 -0.165 0.000 0.958 229 S CB -0.468 62.597 63.200 -0.226 0.000 0.797 229 S HN 0.641 nan 8.310 nan 0.000 0.493 230 G N 1.168 109.800 108.800 -0.281 0.000 2.168 230 G HA2 -0.258 3.702 3.960 0.001 0.000 0.263 230 G HA3 -0.258 3.702 3.960 0.001 0.000 0.263 230 G C -0.214 174.493 174.900 -0.320 0.000 0.977 230 G CA 0.360 45.309 45.100 -0.251 0.000 0.659 230 G HN 0.717 nan 8.290 nan 0.000 0.533 231 D N -0.302 119.858 120.400 -0.401 0.000 2.428 231 D HA 0.542 5.183 4.640 0.001 0.000 0.221 231 D C 0.528 176.713 176.300 -0.191 0.000 1.123 231 D CA -0.952 52.924 54.000 -0.208 0.000 0.869 231 D CB -0.158 40.551 40.800 -0.152 0.000 1.032 231 D HN 0.049 nan 8.370 nan 0.000 0.506 232 F N 1.763 121.836 119.950 0.205 0.000 2.641 232 F HA 0.362 4.889 4.527 0.001 0.000 0.302 232 F C 1.307 177.246 175.800 0.232 0.000 1.098 232 F CA -0.532 57.640 58.000 0.286 0.000 1.318 232 F CB 0.037 39.121 39.000 0.140 0.000 1.035 232 F HN 0.309 nan 8.300 nan 0.000 0.551 233 A N 0.416 123.421 122.820 0.310 0.000 2.425 233 A HA 0.558 4.878 4.320 0.001 0.000 0.249 233 A C 1.122 178.877 177.584 0.284 0.000 1.084 233 A CA 0.566 52.736 52.037 0.222 0.000 0.781 233 A CB -0.559 18.520 19.000 0.130 0.000 1.019 233 A HN 0.714 nan 8.150 nan 0.000 0.490 234 G N 1.193 110.119 108.800 0.210 0.000 2.539 234 G HA2 0.352 4.313 3.960 0.001 0.000 0.256 234 G HA3 0.352 4.313 3.960 0.001 0.000 0.256 234 G C 1.395 176.448 174.900 0.255 0.000 1.233 234 G CA 0.705 45.936 45.100 0.217 0.000 0.936 234 G HN 3.029 nan 8.290 nan 0.000 0.571 235 G N -1.115 107.882 108.800 0.327 0.000 2.550 235 G HA2 0.205 4.165 3.960 0.001 0.000 0.277 235 G HA3 0.205 4.165 3.960 0.001 0.000 0.277 235 G C 0.105 175.119 174.900 0.191 0.000 1.190 235 G CA 0.938 46.181 45.100 0.239 0.000 0.971 235 G HN 2.216 nan 8.290 nan 0.000 0.559 236 F N 2.744 122.641 119.950 -0.088 0.000 2.403 236 F HA 0.724 5.251 4.527 0.001 0.000 0.355 236 F C 0.732 176.485 175.800 -0.077 0.000 1.119 236 F CA -0.389 57.578 58.000 -0.056 0.000 1.007 236 F CB 0.830 39.801 39.000 -0.048 0.000 1.194 236 F HN 1.141 nan 8.300 nan 0.000 0.443 237 A N 7.309 129.863 122.820 -0.443 0.000 2.565 237 A HA 0.039 4.360 4.320 0.001 0.000 0.237 237 A C 1.572 178.857 177.584 -0.498 0.000 1.053 237 A CA 0.099 51.913 52.037 -0.372 0.000 0.755 237 A CB 0.033 18.869 19.000 -0.273 0.000 0.980 237 A HN 1.090 nan 8.150 nan 0.000 0.506 238 M N 1.152 120.582 119.600 -0.283 0.000 2.149 238 M HA -0.184 4.296 4.480 0.001 0.000 0.261 238 M C 0.965 177.108 176.300 -0.261 0.000 1.064 238 M CA 2.251 57.407 55.300 -0.240 0.000 1.102 238 M CB -0.277 32.272 32.600 -0.084 0.000 1.369 238 M HN 0.858 nan 8.290 nan 0.000 0.408 239 D N 0.476 120.746 120.400 -0.217 0.000 2.149 239 D HA -0.159 4.481 4.640 0.001 0.000 0.198 239 D C 1.993 178.186 176.300 -0.177 0.000 0.990 239 D CA 1.392 55.299 54.000 -0.155 0.000 0.839 239 D CB -0.327 40.398 40.800 -0.126 0.000 0.948 239 D HN 0.435 nan 8.370 nan 0.000 0.460 240 L N 0.170 121.181 121.223 -0.354 0.000 2.072 240 L HA -0.154 4.186 4.340 0.001 0.000 0.205 240 L C 2.533 179.205 176.870 -0.329 0.000 1.079 240 L CA 0.686 55.296 54.840 -0.383 0.000 0.752 240 L CB -0.338 41.350 42.059 -0.617 0.000 0.906 240 L HN -0.032 nan 8.230 nan 0.000 0.436 241 Q N -0.024 119.461 119.800 -0.524 0.000 2.084 241 Q HA -0.281 4.059 4.340 0.001 0.000 0.202 241 Q C 2.103 177.925 176.000 -0.296 0.000 0.978 241 Q CA 1.985 57.631 55.803 -0.262 0.000 0.844 241 Q CB -0.297 28.175 28.738 -0.442 0.000 0.898 241 Q HN 0.508 nan 8.270 nan 0.000 0.426 242 H N 0.060 118.894 119.070 -0.394 0.000 2.321 242 H HA -0.053 4.504 4.556 0.001 0.000 0.300 242 H C 1.892 177.151 175.328 -0.114 0.000 1.087 242 H CA 2.193 58.104 56.048 -0.228 0.000 1.319 242 H CB 0.015 29.689 29.762 -0.147 0.000 1.379 242 H HN 0.250 nan 8.280 nan 0.000 0.501 243 K N -0.069 120.290 120.400 -0.069 0.000 2.063 243 K HA -0.181 4.140 4.320 0.001 0.000 0.208 243 K C 1.486 178.036 176.600 -0.082 0.000 1.048 243 K CA 1.937 58.185 56.287 -0.065 0.000 0.928 243 K CB -0.064 32.426 32.500 -0.017 0.000 0.713 243 K HN 0.368 nan 8.250 nan 0.000 0.442 244 D N 0.858 121.226 120.400 -0.054 0.000 2.117 244 D HA -0.152 4.489 4.640 0.001 0.000 0.197 244 D C 2.001 178.267 176.300 -0.057 0.000 0.987 244 D CA 0.982 54.971 54.000 -0.018 0.000 0.829 244 D CB -0.160 40.669 40.800 0.048 0.000 0.961 244 D HN 0.232 nan 8.370 nan 0.000 0.460 245 L N 0.428 121.585 121.223 -0.112 0.000 2.083 245 L HA -0.052 4.288 4.340 0.001 0.000 0.209 245 L C 2.551 179.346 176.870 -0.125 0.000 1.083 245 L CA 1.264 56.041 54.840 -0.105 0.000 0.752 245 L CB -0.594 41.398 42.059 -0.111 0.000 0.899 245 L HN 0.077 nan 8.230 nan 0.000 0.433 246 G N 0.049 108.731 108.800 -0.196 0.000 2.418 246 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 246 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 246 G C 1.631 176.489 174.900 -0.070 0.000 1.158 246 G CA 0.531 45.543 45.100 -0.147 0.000 0.771 246 G HN 0.232 nan 8.290 nan 0.000 0.545 247 L N 0.607 121.798 121.223 -0.053 0.000 2.083 247 L HA -0.041 4.300 4.340 0.001 0.000 0.209 247 L C 3.407 180.266 176.870 -0.019 0.000 1.083 247 L CA 0.914 55.740 54.840 -0.024 0.000 0.752 247 L CB -0.361 41.693 42.059 -0.010 0.000 0.899 247 L HN 0.307 nan 8.230 nan 0.000 0.433 248 A N 0.236 123.043 122.820 -0.023 0.000 1.883 248 A HA -0.184 4.136 4.320 0.001 0.000 0.217 248 A C 2.233 179.809 177.584 -0.013 0.000 1.186 248 A CA 1.514 53.543 52.037 -0.014 0.000 0.624 248 A CB -0.731 18.263 19.000 -0.011 0.000 0.822 248 A HN 0.365 nan 8.150 nan 0.000 0.444 249 L N -0.887 120.324 121.223 -0.020 0.000 2.083 249 L HA -0.188 4.153 4.340 0.001 0.000 0.209 249 L C 2.664 179.527 176.870 -0.011 0.000 1.083 249 L CA 1.687 56.519 54.840 -0.014 0.000 0.752 249 L CB -0.520 41.526 42.059 -0.021 0.000 0.899 249 L HN 0.598 nan 8.230 nan 0.000 0.433 250 E N 0.602 120.794 120.200 -0.014 0.000 2.051 250 E HA -0.251 4.099 4.350 0.001 0.000 0.192 250 E C 2.228 178.825 176.600 -0.005 0.000 0.991 250 E CA 1.288 57.683 56.400 -0.008 0.000 0.799 250 E CB 0.029 29.724 29.700 -0.008 0.000 0.748 250 E HN 0.456 nan 8.360 nan 0.000 0.449 251 A N 0.768 123.584 122.820 -0.005 0.000 1.933 251 A HA -0.084 4.236 4.320 0.001 0.000 0.218 251 A C 2.407 179.989 177.584 -0.003 0.000 1.175 251 A CA 1.677 53.712 52.037 -0.003 0.000 0.628 251 A CB -1.130 17.869 19.000 -0.003 0.000 0.814 251 A HN 0.455 nan 8.150 nan 0.000 0.444 252 G N -0.102 108.696 108.800 -0.003 0.000 2.440 252 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 252 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 252 G C 1.642 176.541 174.900 -0.001 0.000 1.154 252 G CA 1.323 46.422 45.100 -0.002 0.000 0.767 252 G HN 0.628 nan 8.290 nan 0.000 0.552 253 K N 0.552 120.951 120.400 -0.002 0.000 2.026 253 K HA -0.079 4.242 4.320 0.001 0.000 0.208 253 K C 2.351 178.950 176.600 -0.002 0.000 1.048 253 K CA 1.591 57.877 56.287 -0.001 0.000 0.929 253 K CB -0.204 32.295 32.500 -0.001 0.000 0.713 253 K HN 0.386 nan 8.250 nan 0.000 0.439 254 E N -0.784 119.414 120.200 -0.003 0.000 2.150 254 E HA -0.104 4.246 4.350 0.001 0.000 0.193 254 E C 1.664 178.262 176.600 -0.003 0.000 0.985 254 E CA 1.067 57.465 56.400 -0.003 0.000 0.814 254 E CB 0.007 29.705 29.700 -0.004 0.000 0.752 254 E HN 0.550 nan 8.360 nan 0.000 0.466 255 G N 0.245 109.044 108.800 -0.003 0.000 3.088 255 G HA2 -0.075 3.886 3.960 0.001 0.000 0.217 255 G HA3 -0.075 3.886 3.960 0.001 0.000 0.217 255 G C -0.028 174.870 174.900 -0.003 0.000 1.159 255 G CA -0.367 44.731 45.100 -0.003 0.000 0.760 255 G HN 0.068 nan 8.290 nan 0.000 0.550 256 N N -0.520 118.179 118.700 -0.002 0.000 2.714 256 N HA -0.145 4.596 4.740 0.001 0.000 0.253 256 N C -0.527 174.982 175.510 -0.001 0.000 1.024 256 N CA 0.787 53.836 53.050 -0.001 0.000 0.726 256 N CB -1.316 37.170 38.487 -0.001 0.000 0.908 256 N HN 0.183 nan 8.380 nan 0.000 0.542 257 V N 1.055 120.969 119.914 -0.000 0.000 2.350 257 V HA 0.321 4.442 4.120 0.001 0.000 0.285 257 V C -1.850 174.246 176.094 0.002 0.000 1.014 257 V CA -1.400 60.900 62.300 0.000 0.000 0.831 257 V CB 1.918 33.740 31.823 -0.001 0.000 1.000 257 V HN -0.010 nan 8.190 nan 0.000 0.433 258 P HA 0.257 nan 4.420 nan 0.000 0.266 258 P C -0.471 176.834 177.300 0.008 0.000 1.195 258 P CA 0.093 63.196 63.100 0.006 0.000 0.768 258 P CB 0.473 32.177 31.700 0.006 0.000 0.838 259 L N 4.672 125.902 121.223 0.011 0.000 2.625 259 L HA 0.234 4.575 4.340 0.001 0.000 0.255 259 L C -1.490 175.392 176.870 0.020 0.000 1.493 259 L CA -1.249 53.600 54.840 0.014 0.000 0.796 259 L CB 1.511 43.578 42.059 0.012 0.000 1.064 259 L HN 0.284 nan 8.230 nan 0.000 0.516 260 P HA -0.171 nan 4.420 nan 0.000 0.215 260 P C 1.634 178.954 177.300 0.033 0.000 1.153 260 P CA 1.406 64.520 63.100 0.024 0.000 0.853 260 P CB 0.275 31.987 31.700 0.019 0.000 0.788 261 M N -0.628 118.992 119.600 0.034 0.000 2.117 261 M HA -0.072 4.408 4.480 0.001 0.000 0.262 261 M C 2.097 178.433 176.300 0.060 0.000 1.065 261 M CA 1.767 57.094 55.300 0.045 0.000 1.114 261 M CB -2.236 30.389 32.600 0.042 0.000 1.361 261 M HN -0.025 nan 8.290 nan 0.000 0.408 262 T N 1.388 115.973 114.554 0.053 0.000 2.708 262 T HA -0.078 4.273 4.350 0.001 0.000 0.266 262 T C 1.965 176.702 174.700 0.062 0.000 1.037 262 T CA 1.732 63.867 62.100 0.059 0.000 1.146 262 T CB -0.401 68.489 68.868 0.035 0.000 0.865 262 T HN 0.483 nan 8.240 nan 0.000 0.435 263 A N 1.401 124.249 122.820 0.047 0.000 1.883 263 A HA -0.132 4.189 4.320 0.001 0.000 0.217 263 A C 2.258 179.882 177.584 0.067 0.000 1.186 263 A CA 2.026 54.090 52.037 0.046 0.000 0.624 263 A CB -0.695 18.326 19.000 0.035 0.000 0.822 263 A HN 0.392 nan 8.150 nan 0.000 0.444 264 M N 0.217 119.858 119.600 0.069 0.000 2.086 264 M HA 0.000 4.481 4.480 0.001 0.000 0.261 264 M C 2.210 178.571 176.300 0.103 0.000 1.067 264 M CA 1.652 57.000 55.300 0.080 0.000 1.116 264 M CB -0.959 31.683 32.600 0.069 0.000 1.348 264 M HN 0.387 nan 8.290 nan 0.000 0.407 265 A N -1.121 121.771 122.820 0.120 0.000 1.917 265 A HA -0.201 4.120 4.320 0.001 0.000 0.219 265 A C 2.200 179.953 177.584 0.282 0.000 1.182 265 A CA 2.505 54.650 52.037 0.178 0.000 0.633 265 A CB -1.514 17.630 19.000 0.240 0.000 0.819 265 A HN 0.593 nan 8.150 nan 0.000 0.448 266 T N -0.082 114.605 114.554 0.221 0.000 2.720 266 T HA -0.159 4.191 4.350 0.001 0.000 0.268 266 T C 2.033 176.902 174.700 0.282 0.000 1.037 266 T CA 1.612 63.844 62.100 0.220 0.000 1.144 266 T CB -0.239 68.656 68.868 0.046 0.000 0.864 266 T HN 0.469 nan 8.240 nan 0.000 0.444 267 Q N 0.379 120.282 119.800 0.171 0.000 2.172 267 Q HA 0.152 4.492 4.340 0.001 0.000 0.200 267 Q C 2.416 178.452 176.000 0.060 0.000 0.964 267 Q CA 0.815 56.692 55.803 0.122 0.000 0.855 267 Q CB -0.471 28.317 28.738 0.084 0.000 0.918 267 Q HN 0.560 nan 8.270 nan 0.000 0.444 268 I N -0.276 120.313 120.570 0.030 0.000 2.202 268 I HA -0.241 3.930 4.170 0.001 0.000 0.242 268 I C 1.781 177.770 176.117 -0.213 0.000 1.091 268 I CA 1.043 62.264 61.300 -0.132 0.000 1.368 268 I CB -0.320 37.601 38.000 -0.132 0.000 1.058 268 I HN 0.026 nan 8.210 nan 0.000 0.410 269 F N 1.076 121.024 119.950 -0.003 0.000 2.216 269 F HA -0.195 4.332 4.527 0.001 0.000 0.300 269 F C 2.510 178.247 175.800 -0.105 0.000 1.085 269 F CA 1.370 59.359 58.000 -0.018 0.000 1.326 269 F CB -0.475 38.592 39.000 0.111 0.000 1.027 269 F HN 0.052 nan 8.300 nan 0.000 0.497 270 E N 0.353 120.609 120.200 0.093 0.000 2.110 270 E HA -0.104 4.246 4.350 0.001 0.000 0.193 270 E C 2.532 179.059 176.600 -0.122 0.000 0.988 270 E CA 1.356 57.688 56.400 -0.113 0.000 0.804 270 E CB -0.861 28.837 29.700 -0.002 0.000 0.745 270 E HN 0.272 nan 8.360 nan 0.000 0.458 271 G N -0.126 108.599 108.800 -0.125 0.000 2.476 271 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 271 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 271 G C 1.656 176.435 174.900 -0.201 0.000 1.164 271 G CA 0.877 45.866 45.100 -0.186 0.000 0.768 271 G HN 0.465 nan 8.290 nan 0.000 0.560 272 G N 0.383 109.060 108.800 -0.206 0.000 2.418 272 G HA2 -0.173 3.787 3.960 0.001 0.000 0.217 272 G HA3 -0.173 3.787 3.960 0.001 0.000 0.217 272 G C 1.972 176.787 174.900 -0.142 0.000 1.158 272 G CA 0.881 45.872 45.100 -0.183 0.000 0.771 272 G HN 0.457 nan 8.290 nan 0.000 0.545 273 R N 0.487 120.904 120.500 -0.138 0.000 2.096 273 R HA 0.070 4.411 4.340 0.001 0.000 0.235 273 R C 3.000 179.223 176.300 -0.128 0.000 1.127 273 R CA 1.085 57.096 56.100 -0.149 0.000 0.968 273 R CB -0.353 29.813 30.300 -0.224 0.000 0.861 273 R HN 0.336 nan 8.270 nan 0.000 0.440 274 A N 0.788 123.532 122.820 -0.127 0.000 1.978 274 A HA -0.148 4.173 4.320 0.001 0.000 0.220 274 A C 1.932 179.460 177.584 -0.094 0.000 1.170 274 A CA 1.351 53.328 52.037 -0.101 0.000 0.636 274 A CB -0.366 18.576 19.000 -0.096 0.000 0.810 274 A HN 0.224 nan 8.150 nan 0.000 0.448 275 M N -1.094 118.440 119.600 -0.110 0.000 2.628 275 M HA 0.182 4.663 4.480 0.001 0.000 0.232 275 M C 1.193 177.440 176.300 -0.088 0.000 1.128 275 M CA 0.716 55.955 55.300 -0.101 0.000 1.040 275 M CB 0.172 32.696 32.600 -0.127 0.000 1.608 275 M HN 0.611 nan 8.290 nan 0.000 0.507 276 G N 0.548 109.297 108.800 -0.085 0.000 2.137 276 G HA2 -0.209 3.751 3.960 0.001 0.000 0.237 276 G HA3 -0.209 3.751 3.960 0.001 0.000 0.237 276 G C 0.186 175.042 174.900 -0.073 0.000 1.002 276 G CA -0.361 44.697 45.100 -0.070 0.000 0.702 276 G HN 0.333 nan 8.290 nan 0.000 0.515 277 L N 1.009 122.176 121.223 -0.093 0.000 2.628 277 L HA 0.359 4.699 4.340 0.001 0.000 0.229 277 L C 2.567 179.383 176.870 -0.089 0.000 1.137 277 L CA 1.089 55.870 54.840 -0.098 0.000 0.909 277 L CB -0.392 41.583 42.059 -0.141 0.000 1.137 277 L HN 0.282 nan 8.230 nan 0.000 0.470 278 G N -0.207 108.540 108.800 -0.089 0.000 2.475 278 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 278 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 278 G C 1.738 176.581 174.900 -0.095 0.000 1.125 278 G CA 0.365 45.406 45.100 -0.099 0.000 0.755 278 G HN 0.233 nan 8.290 nan 0.000 0.565 279 R N 0.604 121.064 120.500 -0.067 0.000 2.280 279 R HA 0.173 4.513 4.340 0.001 0.000 0.195 279 R C 0.612 176.895 176.300 -0.028 0.000 0.935 279 R CA 0.042 56.111 56.100 -0.051 0.000 1.033 279 R CB 0.132 30.415 30.300 -0.028 0.000 0.964 279 R HN 0.517 nan 8.270 nan 0.000 0.489 280 E N 1.069 121.255 120.200 -0.023 0.000 2.345 280 E HA 0.010 4.360 4.350 0.001 0.000 0.259 280 E C -0.572 176.021 176.600 -0.012 0.000 1.117 280 E CA -0.490 55.926 56.400 0.027 0.000 0.913 280 E CB 0.616 30.332 29.700 0.027 0.000 1.057 280 E HN -0.031 nan 8.360 nan 0.000 0.432 281 D N 0.638 121.058 120.400 0.033 0.000 2.478 281 D HA -0.117 4.523 4.640 0.001 0.000 0.234 281 D C 1.075 177.330 176.300 -0.074 0.000 1.154 281 D CA 0.130 54.067 54.000 -0.105 0.000 0.874 281 D CB 0.645 41.185 40.800 -0.434 0.000 1.198 281 D HN 0.355 nan 8.370 nan 0.000 0.455 282 M N 1.673 121.226 119.600 -0.079 0.000 2.446 282 M HA -0.093 4.388 4.480 0.001 0.000 0.263 282 M C 1.636 178.039 176.300 0.171 0.000 1.066 282 M CA 1.543 56.872 55.300 0.048 0.000 1.087 282 M CB -0.717 31.880 32.600 -0.005 0.000 1.406 282 M HN 0.263 nan 8.290 nan 0.000 0.459 283 S N 0.558 116.309 115.700 0.085 0.000 2.474 283 S HA 0.169 4.639 4.470 0.001 0.000 0.235 283 S C 2.066 176.676 174.600 0.018 0.000 0.997 283 S CA 0.546 58.837 58.200 0.151 0.000 0.949 283 S CB -0.868 62.472 63.200 0.233 0.000 0.766 283 S HN 0.637 nan 8.310 nan 0.000 0.517 284 A N 1.232 123.873 122.820 -0.297 0.000 2.178 284 A HA 0.077 4.398 4.320 0.001 0.000 0.218 284 A C 2.166 179.469 177.584 -0.469 0.000 1.157 284 A CA 1.067 52.540 52.037 -0.939 0.000 0.689 284 A CB -1.028 17.461 19.000 -0.852 0.000 0.787 284 A HN 0.510 nan 8.150 nan 0.000 0.465 285 V N -0.078 119.696 119.914 -0.233 0.000 2.568 285 V HA -0.253 3.868 4.120 0.001 0.000 0.253 285 V C 2.095 177.990 176.094 -0.331 0.000 1.072 285 V CA 2.000 64.128 62.300 -0.286 0.000 1.084 285 V CB -0.437 31.144 31.823 -0.403 0.000 0.676 285 V HN 0.677 nan 8.190 nan 0.000 0.469 286 I N -0.237 120.217 120.570 -0.192 0.000 2.315 286 I HA -0.328 3.843 4.170 0.001 0.000 0.251 286 I C 2.465 178.516 176.117 -0.109 0.000 1.125 286 I CA 1.872 63.136 61.300 -0.060 0.000 1.392 286 I CB -0.217 37.824 38.000 0.069 0.000 1.065 286 I HN 0.341 nan 8.210 nan 0.000 0.424 287 K N -0.139 120.134 120.400 -0.212 0.000 2.211 287 K HA -0.157 4.164 4.320 0.001 0.000 0.204 287 K C 1.891 178.367 176.600 -0.205 0.000 1.047 287 K CA 1.382 57.562 56.287 -0.179 0.000 0.935 287 K CB -0.184 32.175 32.500 -0.235 0.000 0.728 287 K HN 0.288 nan 8.250 nan 0.000 0.452 288 V N 0.217 119.913 119.914 -0.363 0.000 2.282 288 V HA -0.264 3.856 4.120 0.001 0.000 0.249 288 V C 1.797 177.651 176.094 -0.401 0.000 1.057 288 V CA 1.976 63.962 62.300 -0.523 0.000 1.032 288 V CB -0.551 30.716 31.823 -0.926 0.000 0.645 288 V HN 0.454 nan 8.190 nan 0.000 0.447 289 W N -0.211 121.048 121.300 -0.068 0.000 2.494 289 W HA 0.008 4.669 4.660 0.001 0.000 0.286 289 W C 2.488 178.988 176.519 -0.032 0.000 1.218 289 W CA 0.374 57.690 57.345 -0.048 0.000 1.313 289 W CB -0.172 29.259 29.460 -0.048 0.000 1.105 289 W HN 0.201 nan 8.180 nan 0.000 0.561 290 E N 0.585 120.880 120.200 0.159 0.000 2.085 290 E HA -0.304 4.047 4.350 0.001 0.000 0.194 290 E C 1.994 178.630 176.600 0.060 0.000 0.994 290 E CA 1.466 57.923 56.400 0.095 0.000 0.801 290 E CB -0.268 29.470 29.700 0.063 0.000 0.743 290 E HN 0.146 nan 8.360 nan 0.000 0.453 291 Q N 0.757 120.569 119.800 0.021 0.000 2.119 291 Q HA -0.095 4.246 4.340 0.001 0.000 0.201 291 Q C 1.945 177.962 176.000 0.029 0.000 0.972 291 Q CA 1.420 57.226 55.803 0.005 0.000 0.847 291 Q CB -0.118 28.597 28.738 -0.038 0.000 0.903 291 Q HN 0.261 nan 8.270 nan 0.000 0.433 292 M N -0.693 118.944 119.600 0.062 0.000 2.254 292 M HA -0.090 4.391 4.480 0.001 0.000 0.265 292 M C 1.325 177.680 176.300 0.091 0.000 1.066 292 M CA 1.891 57.246 55.300 0.092 0.000 1.123 292 M CB 0.062 32.769 32.600 0.178 0.000 1.388 292 M HN 0.439 nan 8.290 nan 0.000 0.425 293 T N -4.666 109.948 114.554 0.099 0.000 3.015 293 T HA 0.323 4.673 4.350 0.001 0.000 0.250 293 T C 1.410 176.139 174.700 0.049 0.000 1.057 293 T CA 0.640 62.784 62.100 0.072 0.000 1.066 293 T CB 0.328 69.243 68.868 0.077 0.000 0.959 293 T HN 0.542 nan 8.240 nan 0.000 0.488 294 G N 1.142 109.971 108.800 0.049 0.000 2.184 294 G HA2 -0.239 3.721 3.960 0.001 0.000 0.264 294 G HA3 -0.239 3.721 3.960 0.001 0.000 0.264 294 G C 0.103 175.027 174.900 0.040 0.000 0.975 294 G CA 0.116 45.239 45.100 0.038 0.000 0.642 294 G HN 0.733 nan 8.290 nan 0.000 0.536 295 V N 0.956 120.900 119.914 0.050 0.000 2.530 295 V HA 0.572 4.693 4.120 0.001 0.000 0.282 295 V C 0.868 176.997 176.094 0.057 0.000 1.048 295 V CA 0.578 62.907 62.300 0.048 0.000 0.997 295 V CB 1.696 33.547 31.823 0.048 0.000 0.987 295 V HN 0.491 nan 8.190 nan 0.000 0.477 296 S N 3.761 119.491 115.700 0.050 0.000 2.438 296 S HA 0.505 4.976 4.470 0.001 0.000 0.316 296 S C 0.317 174.954 174.600 0.062 0.000 1.084 296 S CA -0.632 57.603 58.200 0.058 0.000 1.107 296 S CB 1.324 64.553 63.200 0.047 0.000 0.981 296 S HN 0.443 nan 8.310 nan 0.000 0.466 297 V N 4.042 124.005 119.914 0.082 0.000 2.840 297 V HA 0.180 4.301 4.120 0.001 0.000 0.234 297 V C 1.060 177.214 176.094 0.101 0.000 1.159 297 V CA 0.598 62.950 62.300 0.086 0.000 1.194 297 V CB -0.464 31.419 31.823 0.101 0.000 0.971 297 V HN 0.913 nan 8.190 nan 0.000 0.494 298 S N 1.359 117.147 115.700 0.147 0.000 2.562 298 S HA 0.465 4.936 4.470 0.001 0.000 0.281 298 S C 0.494 175.159 174.600 0.109 0.000 1.333 298 S CA 0.145 58.453 58.200 0.180 0.000 1.052 298 S CB 1.145 64.578 63.200 0.388 0.000 0.884 298 S HN 0.517 nan 8.310 nan 0.000 0.506 299 G N 1.297 110.127 108.800 0.050 0.000 2.504 299 G HA2 0.634 4.595 3.960 0.001 0.000 0.257 299 G HA3 0.634 4.595 3.960 0.001 0.000 0.257 299 G C 0.647 175.562 174.900 0.024 0.000 1.451 299 G CA -0.405 44.708 45.100 0.021 0.000 1.059 299 G HN 1.973 nan 8.290 nan 0.000 0.550 300 G N 0.000 108.802 108.800 0.003 0.000 5.446 300 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 300 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 300 G CA 0.000 45.105 45.100 0.008 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925