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 1rpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAEYAVVLKT LSNPFWVDMK KGIEDEAKTL GVSVDIFASP SEGDFQSQLQ DATA SEQUENCE LFEDLSNKNY KGIAFAPLSS VNLVMPVARA WKKGIYLVNL DEKIDMDNLK DATA SEQUENCE KAGGNVEAFV TTDNVAVGAK GASFIIDKLG AEGGEVAIIE GKAGNASGEA DATA SEQUENCE RRNGATEAFK KASQIKLVAS QPADWDRIKA LDVATNVLQR NPNIKAIYCA DATA SEQUENCE NDTMAMGVAQ AVANAGKTGK VLVVGTDGIP EARKMVEAGQ MTATVAQNPA DATA SEQUENCE DIGATGLKLM VDAEKSGKVI PLDKAPEFKL VDSILVTQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.388 177.584 -0.326 0.000 1.274 1 A CA 0.000 51.760 52.037 -0.461 0.000 0.836 1 A CB 0.000 18.294 19.000 -1.176 0.000 0.831 2 A N -0.044 122.684 122.820 -0.153 0.000 2.281 2 A HA 0.500 4.777 4.320 -0.072 0.000 0.271 2 A C 0.842 178.433 177.584 0.012 0.000 1.196 2 A CA 0.981 53.040 52.037 0.036 0.000 0.807 2 A CB -0.254 18.864 19.000 0.197 0.000 1.138 2 A HN 0.879 nan 8.150 nan 0.000 0.506 3 E N -1.717 118.486 120.200 0.005 0.000 2.076 3 E HA -0.012 4.295 4.350 -0.072 0.000 0.190 3 E C -0.673 175.673 176.600 -0.425 0.000 0.979 3 E CA 1.052 57.294 56.400 -0.263 0.000 0.807 3 E CB -0.041 29.437 29.700 -0.370 0.000 0.761 3 E HN 0.603 nan 8.360 nan 0.000 0.454 4 Y N -0.959 119.508 120.300 0.278 0.000 2.536 4 Y HA 0.619 5.124 4.550 -0.074 0.000 0.347 4 Y C -0.377 175.525 175.900 0.003 0.000 1.000 4 Y CA -1.246 56.961 58.100 0.178 0.000 1.051 4 Y CB 1.914 40.428 38.460 0.089 0.000 1.259 4 Y HN -0.156 nan 8.280 nan 0.000 0.468 5 A N 1.279 124.016 122.820 -0.139 0.000 2.374 5 A HA 0.907 5.184 4.320 -0.072 0.000 0.317 5 A C -1.679 175.872 177.584 -0.054 0.000 1.094 5 A CA -0.754 51.048 52.037 -0.391 0.000 0.765 5 A CB 1.320 19.734 19.000 -0.978 0.000 1.268 5 A HN 0.490 nan 8.150 nan 0.000 0.438 6 V N 1.313 121.246 119.914 0.032 0.000 2.709 6 V HA 0.503 4.579 4.120 -0.072 0.000 0.308 6 V C -0.782 175.414 176.094 0.171 0.000 1.062 6 V CA -0.529 61.833 62.300 0.103 0.000 0.901 6 V CB 1.931 33.798 31.823 0.073 0.000 1.003 6 V HN 0.668 nan 8.190 nan 0.000 0.425 7 V N 6.218 126.255 119.914 0.204 0.000 2.326 7 V HA 0.467 4.544 4.120 -0.072 0.000 0.281 7 V C -0.126 176.047 176.094 0.133 0.000 1.015 7 V CA -0.231 62.192 62.300 0.206 0.000 0.823 7 V CB 1.258 33.245 31.823 0.273 0.000 1.009 7 V HN 0.620 nan 8.190 nan 0.000 0.436 8 L N 3.863 125.109 121.223 0.039 0.000 2.400 8 L HA 0.540 4.837 4.340 -0.072 0.000 0.264 8 L C 1.417 178.015 176.870 -0.455 0.000 1.061 8 L CA -0.751 54.004 54.840 -0.142 0.000 0.799 8 L CB 1.263 43.358 42.059 0.060 0.000 1.240 8 L HN 0.487 nan 8.230 nan 0.000 0.461 9 K N -0.189 119.477 120.400 -1.224 0.000 1.967 9 K HA -0.026 4.251 4.320 -0.072 0.000 0.212 9 K C 0.500 176.752 176.600 -0.581 0.000 1.044 9 K CA 1.416 57.107 56.287 -0.994 0.000 0.942 9 K CB -0.013 31.641 32.500 -1.410 0.000 0.726 9 K HN 0.637 nan 8.250 nan 0.000 0.440 10 T N -0.920 113.306 114.554 -0.548 0.000 3.097 10 T HA 0.279 4.586 4.350 -0.072 0.000 0.332 10 T C -0.042 174.684 174.700 0.043 0.000 1.269 10 T CA -0.657 61.348 62.100 -0.157 0.000 1.076 10 T CB 1.063 69.873 68.868 -0.096 0.000 1.209 10 T HN 0.089 nan 8.240 nan 0.000 0.474 11 L N 3.507 124.769 121.223 0.065 0.000 2.599 11 L HA 0.134 4.431 4.340 -0.072 0.000 0.230 11 L C 2.481 179.416 176.870 0.109 0.000 1.141 11 L CA 0.665 55.576 54.840 0.117 0.000 0.877 11 L CB -0.142 41.961 42.059 0.073 0.000 1.009 11 L HN 0.824 nan 8.230 nan 0.000 0.447 12 S N -1.420 114.337 115.700 0.094 0.000 2.607 12 S HA -0.040 4.387 4.470 -0.072 0.000 0.224 12 S C 0.794 175.464 174.600 0.116 0.000 0.969 12 S CA -0.099 58.152 58.200 0.084 0.000 0.927 12 S CB -0.326 62.910 63.200 0.059 0.000 0.772 12 S HN 0.416 nan 8.310 nan 0.000 0.533 13 N N 1.633 120.444 118.700 0.186 0.000 2.407 13 N HA 0.442 5.139 4.740 -0.072 0.000 0.277 13 N C -2.512 173.116 175.510 0.198 0.000 0.995 13 N CA -2.427 50.751 53.050 0.213 0.000 0.903 13 N CB 1.985 40.672 38.487 0.332 0.000 1.218 13 N HN -0.178 nan 8.380 nan 0.000 0.487 14 P HA -0.110 nan 4.420 nan 0.000 0.217 14 P C 1.146 178.460 177.300 0.024 0.000 1.148 14 P CA 0.917 64.054 63.100 0.062 0.000 0.828 14 P CB 0.004 31.727 31.700 0.038 0.000 0.783 15 F N -1.110 118.735 119.950 -0.175 0.000 2.091 15 F HA -0.193 4.290 4.527 -0.073 0.000 0.299 15 F C 1.760 177.287 175.800 -0.456 0.000 1.103 15 F CA 1.595 59.366 58.000 -0.382 0.000 1.228 15 F CB -0.847 37.795 39.000 -0.597 0.000 0.984 15 F HN -0.105 nan 8.300 nan 0.000 0.477 16 W N -0.578 120.780 121.300 0.097 0.000 2.436 16 W HA -0.036 4.586 4.660 -0.064 0.000 0.284 16 W C 2.323 178.800 176.519 -0.070 0.000 1.225 16 W CA 0.990 58.334 57.345 -0.002 0.000 1.271 16 W CB -0.882 28.626 29.460 0.079 0.000 1.114 16 W HN -0.233 nan 8.180 nan 0.000 0.559 17 V N 0.699 120.679 119.914 0.110 0.000 2.343 17 V HA -0.293 3.784 4.120 -0.072 0.000 0.247 17 V C 1.690 177.757 176.094 -0.044 0.000 1.051 17 V CA 2.152 64.475 62.300 0.039 0.000 1.036 17 V CB -0.715 31.128 31.823 0.034 0.000 0.654 17 V HN 0.068 nan 8.190 nan 0.000 0.451 18 D N -0.905 119.418 120.400 -0.127 0.000 2.183 18 D HA -0.121 4.476 4.640 -0.072 0.000 0.203 18 D C 1.996 178.164 176.300 -0.221 0.000 0.969 18 D CA 1.003 54.897 54.000 -0.176 0.000 0.842 18 D CB -0.208 40.456 40.800 -0.226 0.000 0.957 18 D HN 0.363 nan 8.370 nan 0.000 0.484 19 M N 0.495 119.913 119.600 -0.303 0.000 2.175 19 M HA -0.183 4.254 4.480 -0.072 0.000 0.264 19 M C 2.028 178.271 176.300 -0.095 0.000 1.063 19 M CA 1.386 56.533 55.300 -0.256 0.000 1.119 19 M CB 0.165 32.590 32.600 -0.291 0.000 1.377 19 M HN -0.183 nan 8.290 nan 0.000 0.415 20 K N 0.410 120.789 120.400 -0.034 0.000 2.026 20 K HA -0.270 4.007 4.320 -0.072 0.000 0.208 20 K C 1.994 178.568 176.600 -0.043 0.000 1.048 20 K CA 2.004 58.281 56.287 -0.016 0.000 0.929 20 K CB -0.134 32.369 32.500 0.005 0.000 0.713 20 K HN 0.129 nan 8.250 nan 0.000 0.439 21 K N 0.081 120.448 120.400 -0.055 0.000 2.032 21 K HA -0.109 4.167 4.320 -0.072 0.000 0.209 21 K C 1.985 178.545 176.600 -0.067 0.000 1.048 21 K CA 1.967 58.219 56.287 -0.058 0.000 0.927 21 K CB -0.801 31.662 32.500 -0.062 0.000 0.712 21 K HN 0.343 nan 8.250 nan 0.000 0.441 22 G N 0.741 109.488 108.800 -0.088 0.000 2.440 22 G HA2 -0.223 3.694 3.960 -0.072 0.000 0.218 22 G HA3 -0.223 3.694 3.960 -0.072 0.000 0.218 22 G C 1.574 176.430 174.900 -0.074 0.000 1.154 22 G CA 1.176 46.221 45.100 -0.091 0.000 0.767 22 G HN 0.335 nan 8.290 nan 0.000 0.552 23 I N 0.467 120.998 120.570 -0.065 0.000 2.226 23 I HA -0.139 3.988 4.170 -0.072 0.000 0.245 23 I C 2.781 178.872 176.117 -0.043 0.000 1.100 23 I CA 1.232 62.502 61.300 -0.050 0.000 1.374 23 I CB -0.265 37.716 38.000 -0.033 0.000 1.057 23 I HN 0.258 nan 8.210 nan 0.000 0.413 24 E N 0.734 120.909 120.200 -0.041 0.000 2.085 24 E HA -0.241 4.066 4.350 -0.072 0.000 0.194 24 E C 1.737 178.317 176.600 -0.033 0.000 0.994 24 E CA 1.453 57.832 56.400 -0.034 0.000 0.801 24 E CB -0.086 29.593 29.700 -0.036 0.000 0.743 24 E HN 0.450 nan 8.360 nan 0.000 0.453 25 D N 0.415 120.791 120.400 -0.041 0.000 2.117 25 D HA -0.164 4.433 4.640 -0.072 0.000 0.197 25 D C 1.914 178.190 176.300 -0.039 0.000 0.987 25 D CA 1.018 54.994 54.000 -0.039 0.000 0.829 25 D CB -0.172 40.601 40.800 -0.045 0.000 0.961 25 D HN 0.066 nan 8.370 nan 0.000 0.460 26 E N 0.812 120.984 120.200 -0.047 0.000 2.153 26 E HA -0.073 4.234 4.350 -0.072 0.000 0.194 26 E C 1.852 178.426 176.600 -0.042 0.000 0.988 26 E CA 1.190 57.560 56.400 -0.050 0.000 0.811 26 E CB -0.246 29.416 29.700 -0.063 0.000 0.746 26 E HN 0.166 nan 8.360 nan 0.000 0.466 27 A N 0.646 123.446 122.820 -0.033 0.000 1.902 27 A HA -0.208 4.069 4.320 -0.072 0.000 0.217 27 A C 2.046 179.627 177.584 -0.005 0.000 1.181 27 A CA 1.818 53.846 52.037 -0.015 0.000 0.623 27 A CB -0.404 18.598 19.000 0.002 0.000 0.818 27 A HN 0.202 nan 8.150 nan 0.000 0.443 28 K N -0.856 119.538 120.400 -0.011 0.000 2.057 28 K HA -0.082 4.195 4.320 -0.072 0.000 0.207 28 K C 2.065 178.658 176.600 -0.012 0.000 1.049 28 K CA 1.766 58.048 56.287 -0.008 0.000 0.931 28 K CB -0.384 32.109 32.500 -0.013 0.000 0.714 28 K HN 0.455 nan 8.250 nan 0.000 0.440 29 T N 1.527 116.069 114.554 -0.020 0.000 2.788 29 T HA -0.069 4.237 4.350 -0.072 0.000 0.268 29 T C 1.652 176.340 174.700 -0.019 0.000 1.044 29 T CA 1.011 63.098 62.100 -0.022 0.000 1.139 29 T CB -0.054 68.796 68.868 -0.030 0.000 0.867 29 T HN 0.115 nan 8.240 nan 0.000 0.454 30 L N -0.039 121.171 121.223 -0.021 0.000 2.446 30 L HA 0.259 4.556 4.340 -0.072 0.000 0.219 30 L C 1.887 178.758 176.870 0.002 0.000 1.116 30 L CA 0.473 55.302 54.840 -0.019 0.000 0.844 30 L CB -0.354 41.681 42.059 -0.039 0.000 0.970 30 L HN 0.492 nan 8.230 nan 0.000 0.457 31 G N 1.090 109.896 108.800 0.010 0.000 2.142 31 G HA2 -0.216 3.701 3.960 -0.072 0.000 0.225 31 G HA3 -0.216 3.701 3.960 -0.072 0.000 0.225 31 G C 0.088 175.018 174.900 0.049 0.000 1.015 31 G CA 0.149 45.263 45.100 0.023 0.000 0.716 31 G HN 0.239 nan 8.290 nan 0.000 0.508 32 V N -1.724 118.229 119.914 0.066 0.000 2.769 32 V HA 0.942 5.019 4.120 -0.072 0.000 0.312 32 V C 0.444 176.618 176.094 0.134 0.000 1.058 32 V CA -0.316 62.066 62.300 0.137 0.000 0.952 32 V CB 1.879 33.835 31.823 0.221 0.000 1.019 32 V HN 1.258 nan 8.190 nan 0.000 0.445 33 S N 2.421 118.214 115.700 0.155 0.000 2.489 33 S HA 0.783 5.210 4.470 -0.072 0.000 0.277 33 S C -0.420 174.293 174.600 0.188 0.000 1.230 33 S CA -0.582 57.692 58.200 0.125 0.000 1.053 33 S CB 0.957 64.207 63.200 0.084 0.000 0.955 33 S HN 1.079 nan 8.310 nan 0.000 0.488 34 V N 2.675 122.673 119.914 0.140 0.000 2.638 34 V HA 0.455 4.532 4.120 -0.072 0.000 0.306 34 V C -1.034 175.097 176.094 0.062 0.000 1.052 34 V CA -0.865 61.521 62.300 0.143 0.000 0.885 34 V CB 2.018 33.898 31.823 0.095 0.000 0.999 34 V HN 0.873 nan 8.190 nan 0.000 0.424 35 D N 4.337 124.774 120.400 0.060 0.000 2.256 35 D HA 0.604 5.201 4.640 -0.072 0.000 0.240 35 D C -0.565 175.547 176.300 -0.314 0.000 1.062 35 D CA -0.026 53.910 54.000 -0.106 0.000 0.832 35 D CB 2.455 43.322 40.800 0.111 0.000 1.135 35 D HN 0.353 nan 8.370 nan 0.000 0.484 36 I N 2.566 122.822 120.570 -0.522 0.000 2.406 36 I HA 0.398 4.525 4.170 -0.072 0.000 0.290 36 I C -0.580 175.152 176.117 -0.641 0.000 0.999 36 I CA -0.659 60.410 61.300 -0.385 0.000 1.124 36 I CB 0.861 38.754 38.000 -0.179 0.000 1.289 36 I HN 0.111 nan 8.210 nan 0.000 0.441 37 F N 3.959 123.901 119.950 -0.013 0.000 2.631 37 F HA 0.886 5.370 4.527 -0.073 0.000 0.328 37 F C 0.152 175.942 175.800 -0.017 0.000 1.067 37 F CA -0.757 57.234 58.000 -0.014 0.000 0.969 37 F CB 1.918 40.902 39.000 -0.026 0.000 1.332 37 F HN 0.417 nan 8.300 nan 0.000 0.490 38 A N 0.156 123.087 122.820 0.185 0.000 2.606 38 A HA 0.730 5.007 4.320 -0.072 0.000 0.293 38 A C -1.190 176.412 177.584 0.029 0.000 1.082 38 A CA -0.794 51.273 52.037 0.050 0.000 0.685 38 A CB 1.028 20.031 19.000 0.005 0.000 1.284 38 A HN 0.622 nan 8.150 nan 0.000 0.408 39 S N 1.606 117.280 115.700 -0.044 0.000 2.614 39 S HA 0.435 4.862 4.470 -0.072 0.000 0.265 39 S C -1.727 172.844 174.600 -0.049 0.000 1.303 39 S CA -0.811 57.359 58.200 -0.049 0.000 1.000 39 S CB 0.409 63.551 63.200 -0.096 0.000 0.935 39 S HN 0.615 nan 8.310 nan 0.000 0.551 40 P HA 0.052 nan 4.420 nan 0.000 0.217 40 P C 0.062 177.336 177.300 -0.042 0.000 1.151 40 P CA 0.847 63.932 63.100 -0.026 0.000 0.828 40 P CB 0.177 31.866 31.700 -0.018 0.000 0.788 41 S N -1.902 113.751 115.700 -0.078 0.000 2.638 41 S HA 0.202 4.629 4.470 -0.072 0.000 0.274 41 S C 0.669 175.185 174.600 -0.141 0.000 1.157 41 S CA -0.616 57.537 58.200 -0.079 0.000 0.826 41 S CB 1.615 64.777 63.200 -0.062 0.000 1.139 41 S HN -0.145 nan 8.310 nan 0.000 0.474 42 E N 1.206 121.349 120.200 -0.096 0.000 2.160 42 E HA -0.096 4.211 4.350 -0.072 0.000 0.195 42 E C 1.625 178.032 176.600 -0.323 0.000 0.991 42 E CA 1.154 57.485 56.400 -0.115 0.000 0.810 42 E CB -0.443 29.298 29.700 0.068 0.000 0.742 42 E HN 0.790 nan 8.360 nan 0.000 0.466 43 G N 0.782 109.409 108.800 -0.288 0.000 3.262 43 G HA2 -0.074 3.843 3.960 -0.072 0.000 0.228 43 G HA3 -0.074 3.843 3.960 -0.072 0.000 0.228 43 G C 0.223 174.734 174.900 -0.648 0.000 1.197 43 G CA -0.209 44.605 45.100 -0.478 0.000 0.819 43 G HN -0.017 nan 8.290 nan 0.000 0.531 44 D N 0.640 120.694 120.400 -0.577 0.000 3.060 44 D HA 0.168 4.765 4.640 -0.072 0.000 0.245 44 D C 1.002 177.119 176.300 -0.305 0.000 1.274 44 D CA -0.480 53.323 54.000 -0.329 0.000 0.864 44 D CB -0.040 40.648 40.800 -0.188 0.000 1.073 44 D HN 0.208 nan 8.370 nan 0.000 0.473 45 F N 0.712 120.671 119.950 0.015 0.000 2.095 45 F HA -0.210 4.319 4.527 0.003 0.000 0.298 45 F C 2.478 178.279 175.800 0.001 0.000 1.104 45 F CA 1.100 59.106 58.000 0.010 0.000 1.232 45 F CB -0.533 38.475 39.000 0.013 0.000 0.987 45 F HN 0.102 nan 8.300 nan 0.000 0.475 46 Q N 0.060 119.962 119.800 0.169 0.000 2.046 46 Q HA -0.160 4.136 4.340 -0.072 0.000 0.200 46 Q C 2.462 178.491 176.000 0.048 0.000 0.975 46 Q CA 1.948 57.808 55.803 0.096 0.000 0.836 46 Q CB -0.481 28.307 28.738 0.082 0.000 0.896 46 Q HN 0.520 nan 8.270 nan 0.000 0.428 47 S N 0.115 115.827 115.700 0.020 0.000 2.423 47 S HA -0.193 4.234 4.470 -0.072 0.000 0.231 47 S C 1.904 176.507 174.600 0.005 0.000 1.014 47 S CA 0.966 59.168 58.200 0.003 0.000 0.965 47 S CB -0.098 63.094 63.200 -0.013 0.000 0.785 47 S HN 0.312 nan 8.310 nan 0.000 0.495 48 Q N 0.465 120.270 119.800 0.008 0.000 2.172 48 Q HA 0.026 4.322 4.340 -0.072 0.000 0.200 48 Q C 2.167 178.206 176.000 0.066 0.000 0.964 48 Q CA 1.157 56.977 55.803 0.029 0.000 0.855 48 Q CB -0.204 28.548 28.738 0.023 0.000 0.918 48 Q HN 0.702 nan 8.270 nan 0.000 0.444 49 L N 0.682 121.937 121.223 0.054 0.000 2.017 49 L HA -0.248 4.049 4.340 -0.072 0.000 0.208 49 L C 2.268 179.178 176.870 0.067 0.000 1.073 49 L CA 1.436 56.301 54.840 0.043 0.000 0.745 49 L CB -0.241 41.829 42.059 0.018 0.000 0.894 49 L HN 0.200 nan 8.230 nan 0.000 0.432 50 Q N -0.112 119.712 119.800 0.040 0.000 2.084 50 Q HA -0.231 4.066 4.340 -0.072 0.000 0.202 50 Q C 2.263 178.268 176.000 0.008 0.000 0.978 50 Q CA 1.870 57.687 55.803 0.023 0.000 0.844 50 Q CB -1.003 27.738 28.738 0.006 0.000 0.898 50 Q HN 0.530 nan 8.270 nan 0.000 0.426 51 L N 0.235 121.457 121.223 -0.002 0.000 2.012 51 L HA -0.141 4.156 4.340 -0.072 0.000 0.210 51 L C 2.237 179.066 176.870 -0.069 0.000 1.073 51 L CA 1.654 56.453 54.840 -0.068 0.000 0.748 51 L CB -0.940 41.083 42.059 -0.060 0.000 0.891 51 L HN 0.083 nan 8.230 nan 0.000 0.431 52 F N 0.538 120.425 119.950 -0.105 0.000 2.126 52 F HA -0.198 4.307 4.527 -0.037 0.000 0.299 52 F C 2.444 178.191 175.800 -0.088 0.000 1.096 52 F CA 1.966 59.903 58.000 -0.105 0.000 1.255 52 F CB -0.177 38.753 39.000 -0.117 0.000 0.997 52 F HN 0.216 nan 8.300 nan 0.000 0.479 53 E N -0.146 120.161 120.200 0.178 0.000 2.077 53 E HA -0.273 4.034 4.350 -0.072 0.000 0.193 53 E C 1.842 178.440 176.600 -0.004 0.000 0.989 53 E CA 1.649 58.109 56.400 0.100 0.000 0.800 53 E CB -0.654 29.090 29.700 0.073 0.000 0.746 53 E HN 0.517 nan 8.360 nan 0.000 0.452 54 D N 0.606 120.978 120.400 -0.046 0.000 2.149 54 D HA -0.130 4.467 4.640 -0.072 0.000 0.198 54 D C 2.085 178.331 176.300 -0.091 0.000 0.990 54 D CA 0.897 54.852 54.000 -0.076 0.000 0.839 54 D CB -0.008 40.726 40.800 -0.109 0.000 0.948 54 D HN 0.077 nan 8.370 nan 0.000 0.460 55 L N -0.509 120.613 121.223 -0.168 0.000 2.131 55 L HA -0.022 4.275 4.340 -0.072 0.000 0.206 55 L C 2.549 179.406 176.870 -0.022 0.000 1.087 55 L CA 0.839 55.616 54.840 -0.104 0.000 0.767 55 L CB -0.658 41.180 42.059 -0.367 0.000 0.917 55 L HN 0.028 nan 8.230 nan 0.000 0.441 56 S N 0.323 115.923 115.700 -0.167 0.000 2.399 56 S HA -0.130 4.296 4.470 -0.072 0.000 0.231 56 S C 1.779 176.376 174.600 -0.004 0.000 1.022 56 S CA 1.276 59.423 58.200 -0.087 0.000 0.983 56 S CB -0.227 62.957 63.200 -0.027 0.000 0.803 56 S HN 0.427 nan 8.310 nan 0.000 0.480 57 N N 1.170 119.865 118.700 -0.009 0.000 2.457 57 N HA 0.073 4.770 4.740 -0.072 0.000 0.180 57 N C 0.441 175.938 175.510 -0.022 0.000 1.050 57 N CA 0.540 53.584 53.050 -0.010 0.000 0.906 57 N CB 0.029 38.509 38.487 -0.012 0.000 0.968 57 N HN 0.570 nan 8.380 nan 0.000 0.445 58 K N 0.734 121.125 120.400 -0.015 0.000 2.155 58 K HA 0.120 4.397 4.320 -0.072 0.000 0.237 58 K C 0.452 176.985 176.600 -0.110 0.000 1.040 58 K CA -0.386 55.849 56.287 -0.086 0.000 0.912 58 K CB 0.397 32.822 32.500 -0.125 0.000 1.137 58 K HN 0.220 nan 8.250 nan 0.000 0.498 59 N N 0.186 118.762 118.700 -0.207 0.000 2.714 59 N HA 0.052 4.749 4.740 -0.072 0.000 0.298 59 N C -1.002 174.406 175.510 -0.171 0.000 1.298 59 N CA -0.423 52.541 53.050 -0.143 0.000 1.007 59 N CB -0.034 38.381 38.487 -0.120 0.000 1.318 59 N HN 0.307 nan 8.380 nan 0.000 0.516 60 Y N 1.237 121.498 120.300 -0.066 0.000 2.550 60 Y HA 0.004 4.512 4.550 -0.069 0.000 0.343 60 Y C 1.675 177.522 175.900 -0.088 0.000 1.245 60 Y CA 0.068 58.117 58.100 -0.085 0.000 1.462 60 Y CB 0.841 39.270 38.460 -0.052 0.000 1.340 60 Y HN 0.127 nan 8.280 nan 0.000 0.604 61 K N 1.378 121.770 120.400 -0.014 0.000 2.103 61 K HA 0.089 4.366 4.320 -0.072 0.000 0.204 61 K C 0.688 177.427 176.600 0.231 0.000 1.052 61 K CA 0.982 57.276 56.287 0.013 0.000 0.945 61 K CB 0.072 32.452 32.500 -0.199 0.000 0.722 61 K HN 0.840 nan 8.250 nan 0.000 0.443 62 G N 0.502 109.439 108.800 0.228 0.000 2.696 62 G HA2 0.619 4.536 3.960 -0.072 0.000 0.295 62 G HA3 0.619 4.536 3.960 -0.072 0.000 0.295 62 G C -1.447 173.666 174.900 0.355 0.000 1.398 62 G CA -0.680 44.714 45.100 0.490 0.000 0.920 62 G HN -0.007 nan 8.290 nan 0.000 0.492 63 I N 1.014 121.758 120.570 0.290 0.000 2.478 63 I HA 0.561 4.688 4.170 -0.072 0.000 0.287 63 I C 0.192 176.523 176.117 0.357 0.000 1.042 63 I CA -0.845 60.559 61.300 0.173 0.000 1.067 63 I CB 2.201 40.159 38.000 -0.071 0.000 1.233 63 I HN 0.630 nan 8.210 nan 0.000 0.431 64 A N 6.869 129.864 122.820 0.292 0.000 2.317 64 A HA 0.932 5.209 4.320 -0.072 0.000 0.327 64 A C -0.936 176.876 177.584 0.379 0.000 1.178 64 A CA -0.305 51.906 52.037 0.290 0.000 0.817 64 A CB 0.660 19.745 19.000 0.142 0.000 1.189 64 A HN 0.631 nan 8.150 nan 0.000 0.489 65 F N -0.517 119.570 119.950 0.229 0.000 2.631 65 F HA 0.794 5.265 4.527 -0.093 0.000 0.308 65 F C -0.351 175.575 175.800 0.210 0.000 1.097 65 F CA -1.181 56.958 58.000 0.232 0.000 0.952 65 F CB 1.549 40.768 39.000 0.364 0.000 1.307 65 F HN 0.694 nan 8.300 nan 0.000 0.450 66 A N 3.416 126.359 122.820 0.205 0.000 2.293 66 A HA 0.762 5.039 4.320 -0.072 0.000 0.312 66 A C -2.985 174.691 177.584 0.154 0.000 1.309 66 A CA -1.815 50.303 52.037 0.136 0.000 0.839 66 A CB 0.290 19.339 19.000 0.082 0.000 1.155 66 A HN 0.503 nan 8.150 nan 0.000 0.501 67 P HA 0.197 nan 4.420 nan 0.000 0.278 67 P C 0.759 178.145 177.300 0.143 0.000 1.238 67 P CA -0.315 62.922 63.100 0.228 0.000 0.794 67 P CB 1.116 32.970 31.700 0.257 0.000 0.955 68 L N 0.673 121.982 121.223 0.144 0.000 2.141 68 L HA -0.066 4.231 4.340 -0.072 0.000 0.209 68 L C 1.538 178.647 176.870 0.399 0.000 1.094 68 L CA 1.480 56.438 54.840 0.196 0.000 0.763 68 L CB -0.354 41.788 42.059 0.138 0.000 0.908 68 L HN 0.538 nan 8.230 nan 0.000 0.437 69 S N -2.428 113.481 115.700 0.347 0.000 2.667 69 S HA 0.235 4.662 4.470 -0.072 0.000 0.292 69 S C 0.917 175.593 174.600 0.128 0.000 1.126 69 S CA -0.102 58.228 58.200 0.217 0.000 0.881 69 S CB 1.623 64.810 63.200 -0.021 0.000 1.132 69 S HN 0.132 nan 8.310 nan 0.000 0.492 70 S N 0.441 116.188 115.700 0.078 0.000 2.423 70 S HA -0.102 4.325 4.470 -0.072 0.000 0.231 70 S C 1.583 176.190 174.600 0.011 0.000 1.014 70 S CA 1.277 59.507 58.200 0.049 0.000 0.965 70 S CB -1.070 62.146 63.200 0.026 0.000 0.785 70 S HN 1.581 nan 8.310 nan 0.000 0.495 71 V N 0.113 120.015 119.914 -0.020 0.000 3.645 71 V HA 0.236 4.313 4.120 -0.072 0.000 0.275 71 V C 1.884 177.947 176.094 -0.052 0.000 1.356 71 V CA 0.329 62.601 62.300 -0.046 0.000 1.051 71 V CB -0.734 31.049 31.823 -0.066 0.000 0.828 71 V HN 0.551 nan 8.190 nan 0.000 0.441 72 N N 1.838 120.522 118.700 -0.027 0.000 2.381 72 N HA -0.088 4.608 4.740 -0.072 0.000 0.182 72 N C 1.283 176.758 175.510 -0.059 0.000 1.025 72 N CA 1.547 54.592 53.050 -0.007 0.000 0.888 72 N CB -0.218 38.338 38.487 0.114 0.000 0.965 72 N HN 0.594 nan 8.380 nan 0.000 0.438 73 L N 0.345 121.500 121.223 -0.114 0.000 2.857 73 L HA 0.249 4.545 4.340 -0.072 0.000 0.249 73 L C 1.638 178.304 176.870 -0.339 0.000 1.172 73 L CA -0.228 54.427 54.840 -0.309 0.000 0.980 73 L CB 0.640 42.418 42.059 -0.468 0.000 1.299 73 L HN -0.150 nan 8.230 nan 0.000 0.535 74 V N 0.269 120.071 119.914 -0.185 0.000 2.282 74 V HA -0.322 3.755 4.120 -0.072 0.000 0.249 74 V C 2.585 178.581 176.094 -0.163 0.000 1.057 74 V CA 1.828 64.036 62.300 -0.153 0.000 1.032 74 V CB -0.284 31.482 31.823 -0.096 0.000 0.645 74 V HN 0.425 nan 8.190 nan 0.000 0.447 75 M N -0.319 119.197 119.600 -0.140 0.000 2.077 75 M HA -0.042 4.394 4.480 -0.072 0.000 0.261 75 M C 0.199 176.432 176.300 -0.111 0.000 1.070 75 M CA 1.871 57.111 55.300 -0.099 0.000 1.125 75 M CB -2.648 29.913 32.600 -0.064 0.000 1.339 75 M HN 0.299 nan 8.290 nan 0.000 0.409 76 P HA -0.045 nan 4.420 nan 0.000 0.217 76 P C 1.981 179.166 177.300 -0.190 0.000 1.150 76 P CA 1.168 64.186 63.100 -0.137 0.000 0.832 76 P CB -0.171 31.447 31.700 -0.136 0.000 0.787 77 V N 0.774 120.395 119.914 -0.488 0.000 2.407 77 V HA -0.219 3.858 4.120 -0.072 0.000 0.248 77 V C 2.809 178.895 176.094 -0.014 0.000 1.055 77 V CA 2.145 64.239 62.300 -0.343 0.000 1.049 77 V CB -1.680 29.826 31.823 -0.529 0.000 0.662 77 V HN 0.105 nan 8.190 nan 0.000 0.455 78 A N 0.047 122.847 122.820 -0.033 0.000 1.877 78 A HA -0.272 4.005 4.320 -0.072 0.000 0.216 78 A C 2.369 180.045 177.584 0.153 0.000 1.186 78 A CA 2.146 54.214 52.037 0.052 0.000 0.620 78 A CB -0.573 18.420 19.000 -0.012 0.000 0.822 78 A HN 0.487 nan 8.150 nan 0.000 0.443 79 R N -0.408 120.148 120.500 0.094 0.000 2.083 79 R HA -0.152 4.145 4.340 -0.072 0.000 0.237 79 R C 2.303 178.685 176.300 0.136 0.000 1.137 79 R CA 1.741 57.905 56.100 0.106 0.000 0.951 79 R CB -0.455 29.890 30.300 0.076 0.000 0.851 79 R HN 0.449 nan 8.270 nan 0.000 0.434 80 A N -0.319 122.607 122.820 0.176 0.000 1.933 80 A HA -0.209 4.068 4.320 -0.072 0.000 0.218 80 A C 1.954 179.627 177.584 0.148 0.000 1.175 80 A CA 1.345 53.487 52.037 0.175 0.000 0.628 80 A CB -1.046 18.125 19.000 0.286 0.000 0.814 80 A HN 0.752 nan 8.150 nan 0.000 0.444 81 W N 0.833 122.155 121.300 0.038 0.000 2.358 81 W HA -0.148 4.469 4.660 -0.071 0.000 0.303 81 W C 1.975 178.485 176.519 -0.015 0.000 1.208 81 W CA 2.017 59.368 57.345 0.011 0.000 1.274 81 W CB 0.001 29.475 29.460 0.023 0.000 1.138 81 W HN 0.217 nan 8.180 nan 0.000 0.515 82 K N 0.134 120.672 120.400 0.230 0.000 2.147 82 K HA -0.154 4.123 4.320 -0.072 0.000 0.205 82 K C 1.834 178.345 176.600 -0.148 0.000 1.049 82 K CA 1.518 57.827 56.287 0.036 0.000 0.936 82 K CB -0.191 32.419 32.500 0.183 0.000 0.722 82 K HN 0.158 nan 8.250 nan 0.000 0.446 83 K N -0.628 119.709 120.400 -0.104 0.000 2.432 83 K HA 0.016 4.292 4.320 -0.072 0.000 0.196 83 K C 0.793 177.274 176.600 -0.198 0.000 1.038 83 K CA 0.737 56.957 56.287 -0.112 0.000 0.986 83 K CB 0.494 32.966 32.500 -0.047 0.000 0.782 83 K HN 0.334 nan 8.250 nan 0.000 0.485 84 G N 2.087 110.682 108.800 -0.340 0.000 2.142 84 G HA2 -0.229 3.688 3.960 -0.072 0.000 0.225 84 G HA3 -0.229 3.688 3.960 -0.072 0.000 0.225 84 G C -0.018 174.610 174.900 -0.453 0.000 1.015 84 G CA -0.405 44.417 45.100 -0.463 0.000 0.716 84 G HN 0.204 nan 8.290 nan 0.000 0.508 85 I N 0.638 121.037 120.570 -0.284 0.000 2.441 85 I HA 0.297 4.424 4.170 -0.072 0.000 0.287 85 I C 0.436 176.465 176.117 -0.146 0.000 1.049 85 I CA -0.925 60.297 61.300 -0.130 0.000 1.381 85 I CB 0.548 38.566 38.000 0.030 0.000 1.409 85 I HN 0.096 nan 8.210 nan 0.000 0.523 86 Y N 6.939 127.326 120.300 0.145 0.000 2.486 86 Y HA 0.322 4.829 4.550 -0.072 0.000 0.348 86 Y C -0.038 176.021 175.900 0.264 0.000 1.000 86 Y CA -0.103 58.116 58.100 0.198 0.000 1.253 86 Y CB 0.235 38.824 38.460 0.216 0.000 1.140 86 Y HN 0.320 nan 8.280 nan 0.000 0.526 87 L N 4.382 125.851 121.223 0.410 0.000 2.329 87 L HA 0.691 4.988 4.340 -0.072 0.000 0.279 87 L C -0.777 176.343 176.870 0.416 0.000 1.014 87 L CA -0.939 54.182 54.840 0.469 0.000 0.814 87 L CB 1.586 43.966 42.059 0.534 0.000 1.257 87 L HN 0.263 nan 8.230 nan 0.000 0.424 88 V N 2.622 122.757 119.914 0.367 0.000 2.531 88 V HA 0.259 4.336 4.120 -0.072 0.000 0.301 88 V C -0.336 175.721 176.094 -0.062 0.000 1.034 88 V CA -0.701 61.711 62.300 0.187 0.000 0.865 88 V CB 1.976 33.879 31.823 0.133 0.000 0.995 88 V HN 0.774 nan 8.190 nan 0.000 0.424 89 N N 4.883 123.484 118.700 -0.166 0.000 2.414 89 N HA 0.477 5.174 4.740 -0.072 0.000 0.256 89 N C -1.038 174.466 175.510 -0.010 0.000 1.029 89 N CA -0.563 52.184 53.050 -0.506 0.000 0.948 89 N CB 0.706 39.042 38.487 -0.251 0.000 1.102 89 N HN 0.583 nan 8.380 nan 0.000 0.496 90 L N 3.659 124.834 121.223 -0.079 0.000 2.275 90 L HA 0.208 4.504 4.340 -0.072 0.000 0.288 90 L C 0.864 177.880 176.870 0.243 0.000 1.046 90 L CA -0.161 54.736 54.840 0.095 0.000 0.805 90 L CB 1.314 43.450 42.059 0.127 0.000 1.193 90 L HN 0.838 nan 8.230 nan 0.000 0.426 91 D N 1.576 122.109 120.400 0.221 0.000 4.018 91 D HA -0.298 4.298 4.640 -0.072 0.000 0.207 91 D C 0.384 176.935 176.300 0.418 0.000 1.219 91 D CA 1.945 56.107 54.000 0.270 0.000 2.366 91 D CB -0.389 40.642 40.800 0.385 0.000 1.202 91 D HN 0.590 nan 8.370 nan 0.000 0.414 92 E N 1.028 121.479 120.200 0.419 0.000 2.055 92 E HA 0.345 4.652 4.350 -0.072 0.000 0.274 92 E C -1.022 175.710 176.600 0.219 0.000 0.949 92 E CA -0.514 56.080 56.400 0.323 0.000 0.775 92 E CB 0.932 30.789 29.700 0.262 0.000 1.097 92 E HN 0.304 nan 8.360 nan 0.000 0.404 93 K N 5.105 125.574 120.400 0.116 0.000 2.419 93 K HA 0.054 4.330 4.320 -0.072 0.000 0.282 93 K C 0.284 176.791 176.600 -0.155 0.000 1.056 93 K CA -0.118 55.962 56.287 -0.344 0.000 1.035 93 K CB 0.204 32.453 32.500 -0.419 0.000 0.921 93 K HN 0.686 nan 8.250 nan 0.000 0.472 94 I N 2.847 123.324 120.570 -0.156 0.000 2.938 94 I HA -0.060 4.067 4.170 -0.072 0.000 0.285 94 I C 0.324 176.399 176.117 -0.070 0.000 1.182 94 I CA -0.022 61.275 61.300 -0.005 0.000 1.388 94 I CB 0.587 38.668 38.000 0.134 0.000 1.390 94 I HN 0.684 nan 8.210 nan 0.000 0.600 95 D N 7.169 127.544 120.400 -0.041 0.000 2.342 95 D HA 0.004 4.601 4.640 -0.072 0.000 0.260 95 D C 0.765 177.022 176.300 -0.072 0.000 1.278 95 D CA -0.099 53.866 54.000 -0.058 0.000 0.910 95 D CB 0.955 41.729 40.800 -0.044 0.000 1.079 95 D HN 0.451 nan 8.370 nan 0.000 0.496 96 M N 2.572 122.117 119.600 -0.092 0.000 2.349 96 M HA -0.079 4.357 4.480 -0.072 0.000 0.266 96 M C 1.042 177.290 176.300 -0.087 0.000 1.076 96 M CA 0.690 55.932 55.300 -0.096 0.000 1.126 96 M CB -0.364 32.168 32.600 -0.113 0.000 1.392 96 M HN 0.354 nan 8.290 nan 0.000 0.440 97 D N 0.629 120.984 120.400 -0.075 0.000 2.117 97 D HA -0.111 4.486 4.640 -0.072 0.000 0.198 97 D C 1.698 177.957 176.300 -0.069 0.000 0.982 97 D CA 1.145 55.105 54.000 -0.068 0.000 0.828 97 D CB -0.388 40.379 40.800 -0.055 0.000 0.967 97 D HN 0.304 nan 8.370 nan 0.000 0.464 98 N N 0.269 118.930 118.700 -0.065 0.000 2.084 98 N HA -0.117 4.580 4.740 -0.072 0.000 0.190 98 N C 1.658 177.123 175.510 -0.076 0.000 1.030 98 N CA 0.393 53.405 53.050 -0.064 0.000 0.849 98 N CB -0.315 38.137 38.487 -0.059 0.000 1.012 98 N HN 0.047 nan 8.380 nan 0.000 0.423 99 L N 1.578 122.751 121.223 -0.083 0.000 2.046 99 L HA -0.128 4.169 4.340 -0.072 0.000 0.208 99 L C 1.999 178.790 176.870 -0.131 0.000 1.077 99 L CA 1.777 56.556 54.840 -0.101 0.000 0.747 99 L CB -0.605 41.398 42.059 -0.094 0.000 0.896 99 L HN 0.150 nan 8.230 nan 0.000 0.432 100 K N -0.221 120.100 120.400 -0.131 0.000 2.097 100 K HA -0.257 4.020 4.320 -0.072 0.000 0.205 100 K C 2.295 178.822 176.600 -0.122 0.000 1.050 100 K CA 1.691 57.886 56.287 -0.153 0.000 0.938 100 K CB -0.248 32.173 32.500 -0.132 0.000 0.718 100 K HN 0.370 nan 8.250 nan 0.000 0.442 101 K N 0.137 120.482 120.400 -0.090 0.000 2.209 101 K HA -0.073 4.204 4.320 -0.072 0.000 0.204 101 K C 1.556 178.117 176.600 -0.066 0.000 1.048 101 K CA 1.162 57.407 56.287 -0.069 0.000 0.940 101 K CB -0.100 32.366 32.500 -0.057 0.000 0.729 101 K HN 0.253 nan 8.250 nan 0.000 0.451 102 A N 0.196 122.972 122.820 -0.074 0.000 2.238 102 A HA 0.218 4.495 4.320 -0.072 0.000 0.208 102 A C 1.139 178.687 177.584 -0.060 0.000 1.177 102 A CA 0.656 52.657 52.037 -0.060 0.000 0.804 102 A CB -0.268 18.695 19.000 -0.061 0.000 0.823 102 A HN 0.524 nan 8.150 nan 0.000 0.482 103 G N -2.053 106.685 108.800 -0.104 0.000 2.149 103 G HA2 0.114 4.031 3.960 -0.072 0.000 0.235 103 G HA3 0.114 4.031 3.960 -0.072 0.000 0.235 103 G C 0.499 175.242 174.900 -0.261 0.000 1.018 103 G CA 0.303 45.324 45.100 -0.131 0.000 0.728 103 G HN 1.459 nan 8.290 nan 0.000 0.508 104 G N -1.147 107.440 108.800 -0.355 0.000 3.015 104 G HA2 0.778 4.695 3.960 -0.072 0.000 0.281 104 G HA3 0.778 4.695 3.960 -0.072 0.000 0.281 104 G C -0.874 173.585 174.900 -0.735 0.000 1.386 104 G CA -0.053 44.707 45.100 -0.566 0.000 0.959 104 G HN 0.691 nan 8.290 nan 0.000 0.522 105 N N -2.322 115.922 118.700 -0.761 0.000 3.116 105 N HA 0.579 5.276 4.740 -0.072 0.000 0.244 105 N C -1.381 174.126 175.510 -0.005 0.000 1.485 105 N CA -0.040 52.764 53.050 -0.410 0.000 0.884 105 N CB 1.918 40.129 38.487 -0.461 0.000 1.415 105 N HN 1.000 nan 8.380 nan 0.000 0.524 106 V N -0.688 119.302 119.914 0.126 0.000 2.789 106 V HA 0.623 4.700 4.120 -0.072 0.000 0.311 106 V C 0.852 177.102 176.094 0.260 0.000 1.073 106 V CA -0.567 61.898 62.300 0.274 0.000 0.921 106 V CB 2.023 34.013 31.823 0.278 0.000 1.009 106 V HN 0.634 nan 8.190 nan 0.000 0.426 107 E N 2.250 122.634 120.200 0.308 0.000 2.118 107 E HA 0.100 4.407 4.350 -0.072 0.000 0.195 107 E C 0.776 177.509 176.600 0.221 0.000 0.992 107 E CA 1.845 58.409 56.400 0.273 0.000 0.804 107 E CB 0.167 30.043 29.700 0.293 0.000 0.741 107 E HN 1.148 nan 8.360 nan 0.000 0.458 108 A N -0.241 122.713 122.820 0.224 0.000 2.599 108 A HA 0.563 4.840 4.320 -0.072 0.000 0.290 108 A C -1.830 175.931 177.584 0.294 0.000 1.101 108 A CA -0.668 51.504 52.037 0.225 0.000 0.674 108 A CB 1.341 20.435 19.000 0.157 0.000 1.277 108 A HN 0.037 nan 8.150 nan 0.000 0.419 109 F N 0.978 121.002 119.950 0.124 0.000 2.585 109 F HA 0.655 5.146 4.527 -0.060 0.000 0.319 109 F C -1.551 174.294 175.800 0.075 0.000 1.165 109 F CA -1.147 56.920 58.000 0.112 0.000 0.949 109 F CB 1.840 40.963 39.000 0.205 0.000 1.218 109 F HN 0.421 nan 8.300 nan 0.000 0.453 110 V N 5.467 125.215 119.914 -0.277 0.000 2.540 110 V HA 0.821 4.898 4.120 -0.072 0.000 0.302 110 V C -0.230 175.514 176.094 -0.584 0.000 1.035 110 V CA -0.268 61.776 62.300 -0.426 0.000 0.873 110 V CB 1.613 33.310 31.823 -0.210 0.000 0.992 110 V HN 0.971 nan 8.190 nan 0.000 0.428 111 T N 2.462 116.641 114.554 -0.625 0.000 2.665 111 T HA 0.431 4.738 4.350 -0.072 0.000 0.303 111 T C -0.599 173.934 174.700 -0.279 0.000 1.334 111 T CA -0.197 61.639 62.100 -0.441 0.000 1.011 111 T CB 2.042 70.512 68.868 -0.663 0.000 1.573 111 T HN 0.608 nan 8.240 nan 0.000 0.492 112 T N 2.124 116.599 114.554 -0.132 0.000 2.922 112 T HA 0.402 4.708 4.350 -0.072 0.000 0.285 112 T C -0.750 173.920 174.700 -0.049 0.000 1.005 112 T CA -0.373 61.675 62.100 -0.088 0.000 1.061 112 T CB 1.025 69.876 68.868 -0.028 0.000 1.007 112 T HN 0.615 nan 8.240 nan 0.000 0.502 113 D N 1.672 122.050 120.400 -0.035 0.000 2.348 113 D HA 0.053 4.650 4.640 -0.072 0.000 0.259 113 D C 0.856 177.180 176.300 0.039 0.000 1.296 113 D CA -0.111 53.905 54.000 0.028 0.000 0.931 113 D CB 0.093 40.908 40.800 0.026 0.000 1.067 113 D HN 0.247 nan 8.370 nan 0.000 0.503 114 N N 2.924 121.669 118.700 0.075 0.000 2.396 114 N HA -0.085 4.612 4.740 -0.072 0.000 0.180 114 N C 1.649 177.195 175.510 0.059 0.000 1.028 114 N CA 0.374 53.472 53.050 0.080 0.000 0.893 114 N CB 0.333 38.896 38.487 0.127 0.000 0.967 114 N HN 0.300 nan 8.380 nan 0.000 0.440 115 V N 1.484 121.429 119.914 0.052 0.000 2.358 115 V HA -0.150 3.927 4.120 -0.072 0.000 0.246 115 V C 2.460 178.540 176.094 -0.023 0.000 1.047 115 V CA 1.743 64.053 62.300 0.016 0.000 1.035 115 V CB -0.832 31.005 31.823 0.023 0.000 0.658 115 V HN 0.240 nan 8.190 nan 0.000 0.452 116 A N -0.225 122.587 122.820 -0.012 0.000 1.933 116 A HA -0.149 4.128 4.320 -0.072 0.000 0.218 116 A C 2.407 179.959 177.584 -0.054 0.000 1.175 116 A CA 1.940 53.957 52.037 -0.033 0.000 0.628 116 A CB -0.673 18.316 19.000 -0.018 0.000 0.814 116 A HN 0.314 nan 8.150 nan 0.000 0.444 117 V N -0.077 119.818 119.914 -0.032 0.000 2.252 117 V HA -0.245 3.832 4.120 -0.072 0.000 0.249 117 V C 2.811 178.831 176.094 -0.123 0.000 1.056 117 V CA 2.242 64.523 62.300 -0.031 0.000 1.022 117 V CB -1.398 30.444 31.823 0.033 0.000 0.641 117 V HN 0.614 nan 8.190 nan 0.000 0.445 118 G N -1.052 107.651 108.800 -0.162 0.000 2.422 118 G HA2 -0.119 3.798 3.960 -0.072 0.000 0.218 118 G HA3 -0.119 3.798 3.960 -0.072 0.000 0.218 118 G C 1.699 176.321 174.900 -0.462 0.000 1.140 118 G CA 0.918 45.755 45.100 -0.438 0.000 0.775 118 G HN 0.626 nan 8.290 nan 0.000 0.545 119 A N 0.779 123.440 122.820 -0.264 0.000 1.968 119 A HA 0.085 4.361 4.320 -0.072 0.000 0.217 119 A C 2.288 179.752 177.584 -0.201 0.000 1.169 119 A CA 1.705 53.600 52.037 -0.238 0.000 0.638 119 A CB -0.235 18.680 19.000 -0.141 0.000 0.812 119 A HN 0.364 nan 8.150 nan 0.000 0.446 120 K N -0.651 119.658 120.400 -0.152 0.000 2.025 120 K HA -0.078 4.199 4.320 -0.072 0.000 0.207 120 K C 2.189 178.747 176.600 -0.071 0.000 1.049 120 K CA 1.130 57.367 56.287 -0.083 0.000 0.933 120 K CB -0.479 31.986 32.500 -0.058 0.000 0.714 120 K HN 0.436 nan 8.250 nan 0.000 0.438 121 G N 1.265 109.961 108.800 -0.174 0.000 2.421 121 G HA2 -0.278 3.638 3.960 -0.072 0.000 0.216 121 G HA3 -0.278 3.638 3.960 -0.072 0.000 0.216 121 G C 1.648 176.507 174.900 -0.068 0.000 1.171 121 G CA 1.056 46.096 45.100 -0.099 0.000 0.775 121 G HN 0.363 nan 8.290 nan 0.000 0.543 122 A N 0.410 123.005 122.820 -0.376 0.000 1.930 122 A HA 0.032 4.308 4.320 -0.072 0.000 0.217 122 A C 2.633 180.132 177.584 -0.143 0.000 1.175 122 A CA 2.232 53.980 52.037 -0.481 0.000 0.627 122 A CB -0.768 17.518 19.000 -1.189 0.000 0.815 122 A HN 0.441 nan 8.150 nan 0.000 0.443 123 S N -1.349 114.284 115.700 -0.111 0.000 2.368 123 S HA -0.168 4.258 4.470 -0.072 0.000 0.225 123 S C 1.783 176.428 174.600 0.075 0.000 1.030 123 S CA 1.618 59.810 58.200 -0.013 0.000 0.999 123 S CB -0.551 62.636 63.200 -0.021 0.000 0.844 123 S HN 0.609 nan 8.310 nan 0.000 0.459 124 F N 1.956 121.897 119.950 -0.016 0.000 2.102 124 F HA -0.025 4.459 4.527 -0.072 0.000 0.298 124 F C 1.864 177.700 175.800 0.060 0.000 1.105 124 F CA 1.650 59.663 58.000 0.021 0.000 1.239 124 F CB -0.526 38.489 39.000 0.024 0.000 0.991 124 F HN 0.222 nan 8.300 nan 0.000 0.474 125 I N 0.259 120.889 120.570 0.100 0.000 2.163 125 I HA -0.352 3.775 4.170 -0.072 0.000 0.243 125 I C 2.424 178.535 176.117 -0.011 0.000 1.085 125 I CA 1.728 63.048 61.300 0.034 0.000 1.347 125 I CB -0.509 37.682 38.000 0.318 0.000 1.044 125 I HN 0.197 nan 8.210 nan 0.000 0.408 126 I N 0.538 121.163 120.570 0.092 0.000 2.163 126 I HA -0.344 3.783 4.170 -0.072 0.000 0.243 126 I C 2.111 178.210 176.117 -0.031 0.000 1.085 126 I CA 1.517 62.859 61.300 0.071 0.000 1.347 126 I CB -0.485 37.578 38.000 0.105 0.000 1.044 126 I HN 0.238 nan 8.210 nan 0.000 0.408 127 D N 0.870 121.222 120.400 -0.080 0.000 2.092 127 D HA -0.166 4.431 4.640 -0.072 0.000 0.193 127 D C 2.194 178.391 176.300 -0.171 0.000 0.994 127 D CA 1.141 55.074 54.000 -0.112 0.000 0.828 127 D CB -0.236 40.494 40.800 -0.117 0.000 0.963 127 D HN 0.137 nan 8.370 nan 0.000 0.450 128 K N 0.305 120.514 120.400 -0.318 0.000 2.147 128 K HA -0.029 4.248 4.320 -0.072 0.000 0.205 128 K C 2.199 178.705 176.600 -0.156 0.000 1.049 128 K CA 0.320 56.425 56.287 -0.304 0.000 0.936 128 K CB -0.314 31.886 32.500 -0.499 0.000 0.722 128 K HN 0.290 nan 8.250 nan 0.000 0.446 129 L N -0.050 121.104 121.223 -0.116 0.000 2.395 129 L HA -0.029 4.267 4.340 -0.072 0.000 0.218 129 L C 1.306 178.146 176.870 -0.051 0.000 1.130 129 L CA 0.511 55.311 54.840 -0.067 0.000 0.826 129 L CB -0.787 41.244 42.059 -0.047 0.000 0.941 129 L HN 0.317 nan 8.230 nan 0.000 0.451 130 G N 0.045 108.812 108.800 -0.054 0.000 2.569 130 G HA2 -0.383 3.534 3.960 -0.072 0.000 0.259 130 G HA3 -0.383 3.534 3.960 -0.072 0.000 0.259 130 G C 0.861 175.746 174.900 -0.025 0.000 1.263 130 G CA 0.247 45.324 45.100 -0.038 0.000 0.928 130 G HN 0.283 nan 8.290 nan 0.000 0.572 131 A N -1.082 121.726 122.820 -0.019 0.000 1.908 131 A HA 0.003 4.280 4.320 -0.072 0.000 0.218 131 A C 2.160 179.736 177.584 -0.014 0.000 1.181 131 A CA 2.485 54.514 52.037 -0.014 0.000 0.627 131 A CB -0.541 18.453 19.000 -0.011 0.000 0.818 131 A HN 0.817 nan 8.150 nan 0.000 0.445 132 E N -1.066 119.124 120.200 -0.017 0.000 2.268 132 E HA 0.200 4.507 4.350 -0.072 0.000 0.195 132 E C 1.457 178.043 176.600 -0.022 0.000 0.995 132 E CA 0.236 56.625 56.400 -0.018 0.000 0.836 132 E CB -0.266 29.423 29.700 -0.019 0.000 0.763 132 E HN 0.717 nan 8.360 nan 0.000 0.491 133 G N 0.518 109.303 108.800 -0.025 0.000 2.566 133 G HA2 -0.147 3.770 3.960 -0.072 0.000 0.280 133 G HA3 -0.147 3.770 3.960 -0.072 0.000 0.280 133 G C 0.417 175.291 174.900 -0.043 0.000 1.225 133 G CA -0.143 44.939 45.100 -0.031 0.000 0.966 133 G HN 0.870 nan 8.290 nan 0.000 0.560 134 G N -2.139 106.627 108.800 -0.056 0.000 2.369 134 G HA2 0.488 4.405 3.960 -0.072 0.000 0.307 134 G HA3 0.488 4.405 3.960 -0.072 0.000 0.307 134 G C -0.804 174.037 174.900 -0.098 0.000 1.327 134 G CA 0.317 45.379 45.100 -0.064 0.000 0.963 134 G HN 1.055 nan 8.290 nan 0.000 0.590 135 E N -0.676 119.469 120.200 -0.091 0.000 2.338 135 E HA 0.484 4.791 4.350 -0.072 0.000 0.272 135 E C 0.433 176.941 176.600 -0.154 0.000 1.029 135 E CA -0.242 56.090 56.400 -0.114 0.000 0.872 135 E CB 1.931 31.586 29.700 -0.075 0.000 1.015 135 E HN 1.071 nan 8.360 nan 0.000 0.417 136 V N -1.216 118.558 119.914 -0.234 0.000 3.130 136 V HA 0.957 5.034 4.120 -0.072 0.000 0.310 136 V C -0.874 175.099 176.094 -0.202 0.000 1.158 136 V CA -0.887 61.242 62.300 -0.287 0.000 1.029 136 V CB 1.789 33.224 31.823 -0.647 0.000 1.057 136 V HN 0.731 nan 8.190 nan 0.000 0.436 137 A N 2.000 124.765 122.820 -0.092 0.000 2.556 137 A HA 0.952 5.229 4.320 -0.072 0.000 0.294 137 A C -1.172 176.481 177.584 0.115 0.000 1.091 137 A CA -0.790 51.245 52.037 -0.002 0.000 0.704 137 A CB 1.751 20.753 19.000 0.003 0.000 1.300 137 A HN 1.001 nan 8.150 nan 0.000 0.406 138 I N 1.554 122.205 120.570 0.135 0.000 2.465 138 I HA 0.361 4.488 4.170 -0.072 0.000 0.291 138 I C -0.981 175.174 176.117 0.063 0.000 1.014 138 I CA -0.534 60.878 61.300 0.188 0.000 1.093 138 I CB 1.804 39.964 38.000 0.267 0.000 1.267 138 I HN 0.375 nan 8.210 nan 0.000 0.431 139 I N 6.004 126.574 120.570 -0.001 0.000 2.330 139 I HA 0.312 4.439 4.170 -0.072 0.000 0.286 139 I C 0.359 176.410 176.117 -0.110 0.000 1.025 139 I CA -0.341 60.923 61.300 -0.060 0.000 1.197 139 I CB 0.677 38.634 38.000 -0.071 0.000 1.358 139 I HN 0.644 nan 8.210 nan 0.000 0.467 140 E N 3.347 123.477 120.200 -0.116 0.000 2.351 140 E HA 0.487 4.794 4.350 -0.072 0.000 0.255 140 E C 0.756 177.114 176.600 -0.404 0.000 1.188 140 E CA -0.585 55.707 56.400 -0.179 0.000 0.940 140 E CB 1.145 30.764 29.700 -0.135 0.000 1.094 140 E HN 0.650 nan 8.360 nan 0.000 0.474 141 G N 0.445 108.808 108.800 -0.728 0.000 2.624 141 G HA2 0.046 3.963 3.960 -0.072 0.000 0.217 141 G HA3 0.046 3.963 3.960 -0.072 0.000 0.217 141 G C -0.432 173.856 174.900 -1.019 0.000 1.506 141 G CA -0.478 43.614 45.100 -1.680 0.000 1.072 141 G HN 0.376 nan 8.290 nan 0.000 0.568 142 K N 0.540 120.245 120.400 -1.159 0.000 2.416 142 K HA 0.407 4.684 4.320 -0.072 0.000 0.283 142 K C 0.488 176.964 176.600 -0.208 0.000 1.037 142 K CA -0.194 55.865 56.287 -0.380 0.000 0.995 142 K CB 0.228 32.708 32.500 -0.034 0.000 0.938 142 K HN 0.469 nan 8.250 nan 0.000 0.475 143 A N 3.383 126.116 122.820 -0.144 0.000 2.540 143 A HA 0.357 4.633 4.320 -0.072 0.000 0.239 143 A C 1.255 178.814 177.584 -0.041 0.000 1.061 143 A CA 0.735 52.722 52.037 -0.085 0.000 0.758 143 A CB -0.332 18.627 19.000 -0.069 0.000 0.991 143 A HN 1.122 nan 8.150 nan 0.000 0.502 144 G N 1.952 110.744 108.800 -0.014 0.000 2.268 144 G HA2 -0.249 3.668 3.960 -0.072 0.000 0.240 144 G HA3 -0.249 3.668 3.960 -0.072 0.000 0.240 144 G C 0.267 175.197 174.900 0.050 0.000 1.010 144 G CA 0.302 45.405 45.100 0.005 0.000 0.618 144 G HN 0.891 nan 8.290 nan 0.000 0.516 145 N N 1.206 119.966 118.700 0.100 0.000 2.468 145 N HA 0.552 5.249 4.740 -0.072 0.000 0.265 145 N C 1.403 177.029 175.510 0.193 0.000 1.199 145 N CA 0.851 54.022 53.050 0.202 0.000 0.928 145 N CB 1.260 39.993 38.487 0.410 0.000 1.059 145 N HN 0.572 nan 8.380 nan 0.000 0.467 146 A N 2.234 125.154 122.820 0.167 0.000 1.940 146 A HA -0.224 4.053 4.320 -0.072 0.000 0.219 146 A C 2.134 179.846 177.584 0.214 0.000 1.176 146 A CA 2.130 54.259 52.037 0.154 0.000 0.631 146 A CB -0.812 18.263 19.000 0.124 0.000 0.814 146 A HN 0.726 nan 8.150 nan 0.000 0.446 147 S N -0.436 115.431 115.700 0.279 0.000 2.348 147 S HA -0.010 4.417 4.470 -0.072 0.000 0.221 147 S C 2.084 176.882 174.600 0.329 0.000 1.033 147 S CA 1.405 59.777 58.200 0.287 0.000 1.010 147 S CB -1.335 62.017 63.200 0.253 0.000 0.891 147 S HN 0.692 nan 8.310 nan 0.000 0.442 148 G N 1.753 110.825 108.800 0.452 0.000 2.402 148 G HA2 -0.106 3.811 3.960 -0.072 0.000 0.216 148 G HA3 -0.106 3.811 3.960 -0.072 0.000 0.216 148 G C 1.508 176.505 174.900 0.161 0.000 1.162 148 G CA 0.666 45.953 45.100 0.311 0.000 0.777 148 G HN 0.461 nan 8.290 nan 0.000 0.539 149 E N 1.013 121.294 120.200 0.135 0.000 2.051 149 E HA -0.106 4.201 4.350 -0.072 0.000 0.192 149 E C 2.953 179.610 176.600 0.095 0.000 0.991 149 E CA 1.105 57.557 56.400 0.088 0.000 0.799 149 E CB -0.585 29.157 29.700 0.070 0.000 0.748 149 E HN 0.352 nan 8.360 nan 0.000 0.449 150 A N 1.628 124.518 122.820 0.118 0.000 1.877 150 A HA -0.210 4.067 4.320 -0.072 0.000 0.216 150 A C 2.211 179.847 177.584 0.088 0.000 1.186 150 A CA 1.623 53.720 52.037 0.100 0.000 0.620 150 A CB -0.498 18.577 19.000 0.124 0.000 0.822 150 A HN 0.132 nan 8.150 nan 0.000 0.443 151 R N -0.991 119.588 120.500 0.132 0.000 2.091 151 R HA -0.141 4.156 4.340 -0.072 0.000 0.238 151 R C 2.548 178.916 176.300 0.114 0.000 1.136 151 R CA 1.589 57.774 56.100 0.141 0.000 0.959 151 R CB -0.373 30.106 30.300 0.298 0.000 0.856 151 R HN 0.583 nan 8.270 nan 0.000 0.437 152 R N 0.811 121.397 120.500 0.143 0.000 2.083 152 R HA -0.137 4.160 4.340 -0.072 0.000 0.237 152 R C 1.655 177.985 176.300 0.051 0.000 1.137 152 R CA 1.725 57.895 56.100 0.116 0.000 0.951 152 R CB -0.125 30.229 30.300 0.091 0.000 0.851 152 R HN 0.210 nan 8.270 nan 0.000 0.434 153 N N -0.107 118.615 118.700 0.036 0.000 2.106 153 N HA -0.100 4.597 4.740 -0.072 0.000 0.188 153 N C 1.730 177.222 175.510 -0.029 0.000 1.029 153 N CA 1.525 54.583 53.050 0.013 0.000 0.848 153 N CB -0.769 37.731 38.487 0.021 0.000 1.007 153 N HN 0.398 nan 8.380 nan 0.000 0.423 154 G N 0.559 109.330 108.800 -0.047 0.000 2.446 154 G HA2 -0.207 3.710 3.960 -0.072 0.000 0.217 154 G HA3 -0.207 3.710 3.960 -0.072 0.000 0.217 154 G C 1.631 176.405 174.900 -0.210 0.000 1.168 154 G CA 1.349 46.386 45.100 -0.106 0.000 0.771 154 G HN 0.466 nan 8.290 nan 0.000 0.551 155 A N 0.023 122.676 122.820 -0.278 0.000 1.898 155 A HA 0.041 4.317 4.320 -0.072 0.000 0.216 155 A C 2.540 179.864 177.584 -0.432 0.000 1.181 155 A CA 2.368 54.095 52.037 -0.517 0.000 0.620 155 A CB -0.872 17.811 19.000 -0.529 0.000 0.819 155 A HN 0.295 nan 8.150 nan 0.000 0.442 156 T N 0.113 114.608 114.554 -0.098 0.000 2.708 156 T HA -0.146 4.161 4.350 -0.072 0.000 0.266 156 T C 1.760 176.477 174.700 0.029 0.000 1.037 156 T CA 1.701 63.842 62.100 0.068 0.000 1.146 156 T CB -0.285 68.633 68.868 0.084 0.000 0.865 156 T HN 0.641 nan 8.240 nan 0.000 0.435 157 E N 0.884 121.067 120.200 -0.029 0.000 2.110 157 E HA -0.070 4.237 4.350 -0.072 0.000 0.193 157 E C 2.515 179.090 176.600 -0.042 0.000 0.988 157 E CA 0.936 57.322 56.400 -0.022 0.000 0.804 157 E CB -0.192 29.491 29.700 -0.030 0.000 0.745 157 E HN 0.483 nan 8.360 nan 0.000 0.458 158 A N 0.865 123.606 122.820 -0.132 0.000 1.855 158 A HA -0.154 4.123 4.320 -0.072 0.000 0.215 158 A C 1.844 179.403 177.584 -0.042 0.000 1.191 158 A CA 1.077 53.027 52.037 -0.144 0.000 0.613 158 A CB -0.678 18.146 19.000 -0.293 0.000 0.829 158 A HN 0.151 nan 8.150 nan 0.000 0.442 159 F N 0.576 120.517 119.950 -0.014 0.000 2.171 159 F HA -0.106 4.378 4.527 -0.073 0.000 0.300 159 F C 2.209 178.006 175.800 -0.004 0.000 1.090 159 F CA 1.319 59.315 58.000 -0.006 0.000 1.293 159 F CB -0.348 38.653 39.000 0.003 0.000 1.013 159 F HN 0.082 nan 8.300 nan 0.000 0.486 160 K N 0.685 121.195 120.400 0.183 0.000 2.209 160 K HA -0.119 4.158 4.320 -0.072 0.000 0.204 160 K C 1.788 178.430 176.600 0.069 0.000 1.048 160 K CA 0.919 57.268 56.287 0.104 0.000 0.940 160 K CB -0.443 32.101 32.500 0.074 0.000 0.729 160 K HN 0.309 nan 8.250 nan 0.000 0.451 161 K N 0.345 120.780 120.400 0.058 0.000 2.288 161 K HA 0.032 4.308 4.320 -0.072 0.000 0.201 161 K C 0.579 177.205 176.600 0.044 0.000 1.048 161 K CA 0.506 56.816 56.287 0.038 0.000 0.956 161 K CB 0.214 32.726 32.500 0.021 0.000 0.746 161 K HN -0.020 nan 8.250 nan 0.000 0.461 162 A N 0.934 123.795 122.820 0.069 0.000 2.444 162 A HA 0.216 4.493 4.320 -0.072 0.000 0.332 162 A C 0.664 178.277 177.584 0.047 0.000 1.430 162 A CA -0.419 51.655 52.037 0.061 0.000 0.975 162 A CB 0.647 19.701 19.000 0.090 0.000 1.147 162 A HN 0.030 nan 8.150 nan 0.000 0.524 163 S N 1.247 116.964 115.700 0.028 0.000 2.440 163 S HA -0.164 4.263 4.470 -0.072 0.000 0.238 163 S C 2.165 176.768 174.600 0.006 0.000 1.010 163 S CA 1.671 59.881 58.200 0.016 0.000 0.972 163 S CB -0.095 63.111 63.200 0.010 0.000 0.774 163 S HN 0.922 nan 8.310 nan 0.000 0.501 164 Q N 0.452 120.255 119.800 0.005 0.000 2.444 164 Q HA 0.061 4.358 4.340 -0.072 0.000 0.206 164 Q C 0.210 176.198 176.000 -0.021 0.000 0.948 164 Q CA 0.491 56.290 55.803 -0.007 0.000 0.946 164 Q CB -0.131 28.604 28.738 -0.006 0.000 1.027 164 Q HN 0.358 nan 8.270 nan 0.000 0.513 165 I N 1.843 122.404 120.570 -0.016 0.000 2.392 165 I HA 0.338 4.465 4.170 -0.072 0.000 0.295 165 I C -0.168 175.904 176.117 -0.075 0.000 0.985 165 I CA -0.555 60.707 61.300 -0.063 0.000 1.221 165 I CB 1.634 39.612 38.000 -0.037 0.000 1.366 165 I HN 0.020 nan 8.210 nan 0.000 0.467 166 K N 6.328 126.656 120.400 -0.121 0.000 2.507 166 K HA 0.340 4.617 4.320 -0.072 0.000 0.253 166 K C -1.203 175.312 176.600 -0.142 0.000 0.969 166 K CA -0.741 55.489 56.287 -0.094 0.000 0.908 166 K CB 1.334 33.795 32.500 -0.066 0.000 1.127 166 K HN 0.401 nan 8.250 nan 0.000 0.437 167 L N 6.553 127.705 121.223 -0.118 0.000 2.385 167 L HA 0.106 4.403 4.340 -0.072 0.000 0.281 167 L C 0.501 177.333 176.870 -0.063 0.000 1.106 167 L CA 0.296 55.061 54.840 -0.125 0.000 0.856 167 L CB 1.157 43.200 42.059 -0.028 0.000 1.186 167 L HN 0.573 nan 8.230 nan 0.000 0.453 168 V N 2.378 122.251 119.914 -0.068 0.000 3.644 168 V HA 0.710 4.787 4.120 -0.072 0.000 0.267 168 V C 0.617 176.698 176.094 -0.022 0.000 1.277 168 V CA 0.567 62.843 62.300 -0.040 0.000 1.096 168 V CB -0.533 31.264 31.823 -0.044 0.000 0.828 168 V HN 0.890 nan 8.190 nan 0.000 0.446 169 A N -0.540 122.270 122.820 -0.016 0.000 2.566 169 A HA 0.776 5.053 4.320 -0.072 0.000 0.297 169 A C -0.607 176.989 177.584 0.020 0.000 1.059 169 A CA 0.156 52.193 52.037 -0.001 0.000 0.691 169 A CB 1.781 20.777 19.000 -0.007 0.000 1.282 169 A HN 0.407 nan 8.150 nan 0.000 0.401 170 S N 1.382 117.095 115.700 0.021 0.000 2.620 170 S HA 0.530 4.956 4.470 -0.072 0.000 0.244 170 S C -1.325 173.280 174.600 0.008 0.000 1.192 170 S CA -0.350 57.871 58.200 0.036 0.000 1.148 170 S CB 0.295 63.527 63.200 0.052 0.000 1.106 170 S HN 0.623 nan 8.310 nan 0.000 0.474 171 Q N 3.876 123.672 119.800 -0.007 0.000 2.397 171 Q HA 0.520 4.817 4.340 -0.072 0.000 0.275 171 Q C -2.831 173.132 176.000 -0.062 0.000 1.090 171 Q CA -2.348 53.437 55.803 -0.030 0.000 0.809 171 Q CB 2.287 31.009 28.738 -0.027 0.000 1.362 171 Q HN 0.405 nan 8.270 nan 0.000 0.431 172 P HA 0.184 nan 4.420 nan 0.000 0.275 172 P C -0.707 176.518 177.300 -0.126 0.000 1.227 172 P CA -0.012 63.005 63.100 -0.138 0.000 0.781 172 P CB 0.967 32.587 31.700 -0.134 0.000 0.906 173 A N 2.181 124.896 122.820 -0.175 0.000 2.603 173 A HA 0.219 4.496 4.320 -0.072 0.000 0.277 173 A C 0.308 177.812 177.584 -0.133 0.000 1.158 173 A CA -0.153 51.814 52.037 -0.117 0.000 0.962 173 A CB -0.400 18.552 19.000 -0.080 0.000 1.189 173 A HN 0.477 nan 8.150 nan 0.000 0.552 174 D N -1.282 118.963 120.400 -0.259 0.000 2.811 174 D HA -0.251 4.346 4.640 -0.072 0.000 0.231 174 D C -0.068 176.176 176.300 -0.093 0.000 1.157 174 D CA 1.572 55.421 54.000 -0.252 0.000 0.716 174 D CB -2.277 38.502 40.800 -0.035 0.000 1.077 174 D HN 0.890 nan 8.370 nan 0.000 0.428 175 W N -1.530 119.795 121.300 0.042 0.000 4.233 175 W HA -0.253 4.345 4.660 -0.102 0.000 0.328 175 W C 0.439 176.978 176.519 0.033 0.000 1.212 175 W CA 0.415 57.782 57.345 0.037 0.000 0.752 175 W CB -1.487 28.012 29.460 0.065 0.000 2.277 175 W HN 0.226 nan 8.180 nan 0.000 1.465 176 D N 0.267 120.769 120.400 0.171 0.000 2.278 176 D HA 0.255 4.852 4.640 -0.072 0.000 0.245 176 D C 1.180 177.526 176.300 0.077 0.000 1.052 176 D CA -0.566 53.505 54.000 0.118 0.000 0.834 176 D CB 1.188 42.040 40.800 0.086 0.000 1.194 176 D HN 0.066 nan 8.370 nan 0.000 0.481 177 R N 3.216 123.759 120.500 0.071 0.000 2.081 177 R HA -0.062 4.234 4.340 -0.072 0.000 0.235 177 R C 1.977 178.297 176.300 0.034 0.000 1.131 177 R CA 1.184 57.314 56.100 0.050 0.000 0.960 177 R CB 0.090 30.419 30.300 0.048 0.000 0.856 177 R HN 0.577 nan 8.270 nan 0.000 0.436 178 I N 0.501 121.091 120.570 0.034 0.000 2.202 178 I HA -0.244 3.883 4.170 -0.072 0.000 0.242 178 I C 2.351 178.480 176.117 0.019 0.000 1.091 178 I CA 1.100 62.414 61.300 0.025 0.000 1.368 178 I CB -0.258 37.757 38.000 0.025 0.000 1.058 178 I HN 0.096 nan 8.210 nan 0.000 0.410 179 K N 1.819 122.232 120.400 0.020 0.000 2.057 179 K HA -0.123 4.154 4.320 -0.072 0.000 0.207 179 K C 2.030 178.630 176.600 -0.000 0.000 1.049 179 K CA 1.781 58.074 56.287 0.010 0.000 0.931 179 K CB -0.423 32.082 32.500 0.009 0.000 0.714 179 K HN 0.272 nan 8.250 nan 0.000 0.440 180 A N 0.799 123.621 122.820 0.003 0.000 1.933 180 A HA -0.119 4.158 4.320 -0.072 0.000 0.218 180 A C 2.261 179.844 177.584 -0.003 0.000 1.175 180 A CA 1.579 53.612 52.037 -0.007 0.000 0.628 180 A CB -0.699 18.299 19.000 -0.002 0.000 0.814 180 A HN 0.423 nan 8.150 nan 0.000 0.444 181 L N -0.632 120.594 121.223 0.005 0.000 2.017 181 L HA -0.205 4.092 4.340 -0.072 0.000 0.208 181 L C 2.226 179.098 176.870 0.003 0.000 1.073 181 L CA 2.389 57.233 54.840 0.006 0.000 0.745 181 L CB -0.322 41.743 42.059 0.010 0.000 0.894 181 L HN 0.456 nan 8.230 nan 0.000 0.432 182 D N -1.018 119.384 120.400 0.002 0.000 2.097 182 D HA -0.187 4.410 4.640 -0.072 0.000 0.195 182 D C 2.140 178.438 176.300 -0.004 0.000 0.989 182 D CA 1.479 55.479 54.000 0.000 0.000 0.827 182 D CB 0.062 40.864 40.800 0.002 0.000 0.966 182 D HN 0.171 nan 8.370 nan 0.000 0.456 183 V N 0.660 120.570 119.914 -0.008 0.000 2.343 183 V HA -0.224 3.853 4.120 -0.072 0.000 0.247 183 V C 2.495 178.583 176.094 -0.011 0.000 1.051 183 V CA 1.818 64.110 62.300 -0.013 0.000 1.036 183 V CB -0.882 30.928 31.823 -0.023 0.000 0.654 183 V HN 0.316 nan 8.190 nan 0.000 0.451 184 A N -0.342 122.473 122.820 -0.009 0.000 1.933 184 A HA -0.222 4.055 4.320 -0.072 0.000 0.218 184 A C 2.393 179.975 177.584 -0.003 0.000 1.175 184 A CA 2.428 54.462 52.037 -0.006 0.000 0.628 184 A CB -0.990 18.008 19.000 -0.003 0.000 0.814 184 A HN 0.506 nan 8.150 nan 0.000 0.444 185 T N 1.035 115.588 114.554 -0.002 0.000 2.665 185 T HA -0.180 4.127 4.350 -0.072 0.000 0.268 185 T C 1.845 176.544 174.700 -0.003 0.000 1.035 185 T CA 1.668 63.767 62.100 -0.001 0.000 1.151 185 T CB -0.465 68.403 68.868 0.000 0.000 0.862 185 T HN 0.529 nan 8.240 nan 0.000 0.438 186 N N 0.837 119.535 118.700 -0.004 0.000 2.084 186 N HA -0.058 4.639 4.740 -0.072 0.000 0.190 186 N C 2.028 177.534 175.510 -0.007 0.000 1.030 186 N CA 0.767 53.814 53.050 -0.005 0.000 0.849 186 N CB -0.898 37.585 38.487 -0.006 0.000 1.012 186 N HN 0.201 nan 8.380 nan 0.000 0.423 187 V N 1.765 121.675 119.914 -0.008 0.000 2.332 187 V HA -0.181 3.896 4.120 -0.072 0.000 0.248 187 V C 2.373 178.461 176.094 -0.009 0.000 1.055 187 V CA 1.262 63.556 62.300 -0.009 0.000 1.038 187 V CB -0.532 31.286 31.823 -0.009 0.000 0.651 187 V HN 0.225 nan 8.190 nan 0.000 0.450 188 L N -0.943 120.276 121.223 -0.007 0.000 2.141 188 L HA -0.208 4.089 4.340 -0.072 0.000 0.209 188 L C 2.601 179.467 176.870 -0.007 0.000 1.094 188 L CA 1.287 56.123 54.840 -0.006 0.000 0.763 188 L CB -0.459 41.598 42.059 -0.003 0.000 0.908 188 L HN 0.310 nan 8.230 nan 0.000 0.437 189 Q N -0.238 119.558 119.800 -0.006 0.000 2.046 189 Q HA -0.118 4.179 4.340 -0.072 0.000 0.200 189 Q C 2.356 178.352 176.000 -0.007 0.000 0.975 189 Q CA 1.441 57.241 55.803 -0.005 0.000 0.836 189 Q CB 0.043 28.778 28.738 -0.004 0.000 0.896 189 Q HN 0.257 nan 8.270 nan 0.000 0.428 190 R N -0.271 120.224 120.500 -0.008 0.000 2.153 190 R HA 0.061 4.358 4.340 -0.072 0.000 0.218 190 R C 0.073 176.366 176.300 -0.012 0.000 1.072 190 R CA 0.706 56.801 56.100 -0.009 0.000 0.990 190 R CB -0.110 30.184 30.300 -0.010 0.000 0.889 190 R HN 0.177 nan 8.270 nan 0.000 0.452 191 N N 0.654 119.346 118.700 -0.013 0.000 2.750 191 N HA 0.128 4.825 4.740 -0.072 0.000 0.253 191 N C -2.188 173.312 175.510 -0.016 0.000 1.408 191 N CA -0.943 52.097 53.050 -0.017 0.000 0.780 191 N CB 1.811 40.284 38.487 -0.023 0.000 1.191 191 N HN -0.091 nan 8.380 nan 0.000 0.511 192 P HA -0.064 nan 4.420 nan 0.000 0.230 192 P C 0.057 177.349 177.300 -0.013 0.000 1.158 192 P CA 0.991 64.084 63.100 -0.011 0.000 0.769 192 P CB 0.432 32.127 31.700 -0.009 0.000 0.807 193 N N -0.017 118.673 118.700 -0.017 0.000 2.322 193 N HA 0.062 4.759 4.740 -0.072 0.000 0.194 193 N C 0.853 176.347 175.510 -0.026 0.000 1.126 193 N CA -0.334 52.705 53.050 -0.019 0.000 0.845 193 N CB -0.247 38.228 38.487 -0.021 0.000 0.976 193 N HN 0.281 nan 8.380 nan 0.000 0.475 194 I N 0.951 121.505 120.570 -0.027 0.000 2.845 194 I HA -0.172 3.955 4.170 -0.072 0.000 0.296 194 I C 0.836 176.936 176.117 -0.028 0.000 1.216 194 I CA 0.599 61.878 61.300 -0.035 0.000 1.438 194 I CB 0.767 38.749 38.000 -0.030 0.000 1.342 194 I HN -0.181 nan 8.210 nan 0.000 0.577 195 K N 5.723 126.099 120.400 -0.039 0.000 2.373 195 K HA 0.549 4.826 4.320 -0.072 0.000 0.200 195 K C -0.626 175.967 176.600 -0.011 0.000 1.054 195 K CA 0.397 56.668 56.287 -0.026 0.000 1.065 195 K CB 0.926 33.405 32.500 -0.036 0.000 0.886 195 K HN 0.701 nan 8.250 nan 0.000 0.546 196 A N 0.410 123.223 122.820 -0.012 0.000 2.599 196 A HA 0.632 4.909 4.320 -0.072 0.000 0.294 196 A C -1.736 175.877 177.584 0.049 0.000 1.055 196 A CA -0.696 51.363 52.037 0.037 0.000 0.683 196 A CB 0.964 19.998 19.000 0.056 0.000 1.278 196 A HN 0.066 nan 8.150 nan 0.000 0.412 197 I N 1.726 122.361 120.570 0.109 0.000 2.512 197 I HA 0.282 4.409 4.170 -0.072 0.000 0.287 197 I C -1.257 174.976 176.117 0.195 0.000 1.069 197 I CA -0.517 60.854 61.300 0.118 0.000 1.056 197 I CB 1.982 40.015 38.000 0.055 0.000 1.229 197 I HN 0.771 nan 8.210 nan 0.000 0.429 198 Y N 6.672 127.080 120.300 0.179 0.000 2.313 198 Y HA 0.517 5.023 4.550 -0.074 0.000 0.332 198 Y C -0.552 175.417 175.900 0.114 0.000 1.071 198 Y CA -0.741 57.464 58.100 0.175 0.000 1.169 198 Y CB 0.962 39.557 38.460 0.225 0.000 1.192 198 Y HN 0.559 nan 8.280 nan 0.000 0.487 199 C N 5.600 124.349 119.300 -0.919 0.000 2.379 199 C HA 0.601 5.018 4.460 -0.072 0.000 0.323 199 C C 1.365 175.830 174.990 -0.876 0.000 1.262 199 C CA -0.278 58.360 59.018 -0.633 0.000 1.581 199 C CB 0.611 28.193 27.740 -0.262 0.000 2.221 199 C HN 1.034 nan 8.230 nan 0.000 0.497 200 A N 2.663 125.219 122.820 -0.440 0.000 2.172 200 A HA 0.049 4.326 4.320 -0.072 0.000 0.216 200 A C 0.769 178.445 177.584 0.154 0.000 1.154 200 A CA 1.342 53.333 52.037 -0.076 0.000 0.701 200 A CB -0.430 18.610 19.000 0.067 0.000 0.789 200 A HN 1.008 nan 8.150 nan 0.000 0.465 201 N N -2.633 116.121 118.700 0.089 0.000 3.046 201 N HA 0.112 4.809 4.740 -0.072 0.000 0.243 201 N C -0.843 174.683 175.510 0.027 0.000 1.452 201 N CA -0.267 52.835 53.050 0.087 0.000 0.882 201 N CB 0.026 38.592 38.487 0.133 0.000 1.425 201 N HN -0.182 nan 8.380 nan 0.000 0.517 202 D N 0.058 120.462 120.400 0.006 0.000 2.117 202 D HA -0.045 4.552 4.640 -0.072 0.000 0.198 202 D C 1.105 177.424 176.300 0.031 0.000 0.982 202 D CA 1.859 55.864 54.000 0.008 0.000 0.828 202 D CB -0.420 40.382 40.800 0.003 0.000 0.967 202 D HN 0.704 nan 8.370 nan 0.000 0.464 203 T N 0.969 115.557 114.554 0.056 0.000 2.665 203 T HA -0.194 4.113 4.350 -0.072 0.000 0.268 203 T C 2.133 176.875 174.700 0.070 0.000 1.035 203 T CA 1.238 63.383 62.100 0.076 0.000 1.151 203 T CB -0.184 68.755 68.868 0.119 0.000 0.862 203 T HN 0.173 nan 8.240 nan 0.000 0.438 204 M N 0.663 120.311 119.600 0.081 0.000 2.123 204 M HA 0.018 4.455 4.480 -0.072 0.000 0.263 204 M C 2.917 179.222 176.300 0.008 0.000 1.069 204 M CA 1.399 56.725 55.300 0.043 0.000 1.133 204 M CB -0.518 32.100 32.600 0.029 0.000 1.356 204 M HN 0.320 nan 8.290 nan 0.000 0.415 205 A N 0.580 123.395 122.820 -0.007 0.000 1.948 205 A HA -0.224 4.053 4.320 -0.072 0.000 0.220 205 A C 2.128 179.714 177.584 0.004 0.000 1.177 205 A CA 1.865 53.892 52.037 -0.017 0.000 0.636 205 A CB -0.734 18.251 19.000 -0.025 0.000 0.815 205 A HN 0.492 nan 8.150 nan 0.000 0.449 206 M N -0.938 118.670 119.600 0.014 0.000 2.117 206 M HA -0.118 4.319 4.480 -0.072 0.000 0.262 206 M C 2.317 178.627 176.300 0.018 0.000 1.065 206 M CA 1.519 56.830 55.300 0.018 0.000 1.114 206 M CB -0.625 31.989 32.600 0.023 0.000 1.361 206 M HN 0.520 nan 8.290 nan 0.000 0.408 207 G N -0.369 108.442 108.800 0.018 0.000 2.403 207 G HA2 -0.095 3.822 3.960 -0.072 0.000 0.216 207 G HA3 -0.095 3.822 3.960 -0.072 0.000 0.216 207 G C 1.482 176.388 174.900 0.011 0.000 1.154 207 G CA 0.512 45.622 45.100 0.016 0.000 0.784 207 G HN 0.301 nan 8.290 nan 0.000 0.538 208 V N 1.712 121.630 119.914 0.006 0.000 2.343 208 V HA -0.165 3.911 4.120 -0.072 0.000 0.247 208 V C 3.335 179.435 176.094 0.010 0.000 1.051 208 V CA 1.997 64.299 62.300 0.004 0.000 1.036 208 V CB -0.906 30.915 31.823 -0.004 0.000 0.654 208 V HN 0.461 nan 8.190 nan 0.000 0.451 209 A N -0.953 121.875 122.820 0.014 0.000 1.908 209 A HA -0.336 3.941 4.320 -0.072 0.000 0.218 209 A C 2.244 179.838 177.584 0.016 0.000 1.181 209 A CA 2.256 54.304 52.037 0.018 0.000 0.627 209 A CB -0.565 18.447 19.000 0.020 0.000 0.818 209 A HN 0.597 nan 8.150 nan 0.000 0.445 210 Q N -0.889 118.920 119.800 0.014 0.000 2.124 210 Q HA -0.108 4.189 4.340 -0.072 0.000 0.202 210 Q C 2.272 178.278 176.000 0.011 0.000 0.977 210 Q CA 1.367 57.177 55.803 0.013 0.000 0.850 210 Q CB -0.323 28.423 28.738 0.013 0.000 0.901 210 Q HN 0.667 nan 8.270 nan 0.000 0.429 211 A N -0.301 122.524 122.820 0.010 0.000 1.877 211 A HA -0.156 4.121 4.320 -0.072 0.000 0.216 211 A C 2.197 179.786 177.584 0.008 0.000 1.186 211 A CA 1.525 53.566 52.037 0.008 0.000 0.620 211 A CB -0.806 18.197 19.000 0.005 0.000 0.822 211 A HN 0.291 nan 8.150 nan 0.000 0.443 212 V N -0.106 119.814 119.914 0.010 0.000 2.287 212 V HA -0.279 3.797 4.120 -0.072 0.000 0.248 212 V C 3.072 179.173 176.094 0.011 0.000 1.053 212 V CA 2.040 64.347 62.300 0.011 0.000 1.027 212 V CB -1.247 30.586 31.823 0.016 0.000 0.646 212 V HN 0.636 nan 8.190 nan 0.000 0.447 213 A N 0.450 123.278 122.820 0.012 0.000 1.883 213 A HA -0.250 4.026 4.320 -0.072 0.000 0.217 213 A C 2.045 179.634 177.584 0.009 0.000 1.186 213 A CA 2.118 54.162 52.037 0.011 0.000 0.624 213 A CB -0.739 18.268 19.000 0.012 0.000 0.822 213 A HN 0.602 nan 8.150 nan 0.000 0.444 214 N N 0.607 119.312 118.700 0.008 0.000 2.149 214 N HA -0.121 4.576 4.740 -0.072 0.000 0.188 214 N C 1.616 177.129 175.510 0.006 0.000 1.019 214 N CA 1.575 54.629 53.050 0.007 0.000 0.857 214 N CB -0.594 37.897 38.487 0.006 0.000 0.997 214 N HN 0.486 nan 8.380 nan 0.000 0.426 215 A N 0.042 122.865 122.820 0.005 0.000 2.239 215 A HA 0.324 4.601 4.320 -0.072 0.000 0.209 215 A C 1.427 179.014 177.584 0.004 0.000 1.171 215 A CA 0.840 52.880 52.037 0.004 0.000 0.768 215 A CB -0.625 18.377 19.000 0.003 0.000 0.790 215 A HN 0.350 nan 8.150 nan 0.000 0.478 216 G N -0.583 108.221 108.800 0.006 0.000 2.221 216 G HA2 -0.277 3.640 3.960 -0.072 0.000 0.265 216 G HA3 -0.277 3.640 3.960 -0.072 0.000 0.265 216 G C 0.444 175.348 174.900 0.006 0.000 1.041 216 G CA 0.764 45.868 45.100 0.006 0.000 0.807 216 G HN 0.551 nan 8.290 nan 0.000 0.502 217 K N -0.136 120.269 120.400 0.008 0.000 2.506 217 K HA 0.163 4.440 4.320 -0.072 0.000 0.204 217 K C 0.699 177.307 176.600 0.013 0.000 1.045 217 K CA -0.026 56.266 56.287 0.009 0.000 1.074 217 K CB 0.626 33.130 32.500 0.007 0.000 0.842 217 K HN 0.295 nan 8.250 nan 0.000 0.514 218 T N 0.645 115.208 114.554 0.015 0.000 2.871 218 T HA 0.102 4.409 4.350 -0.072 0.000 0.296 218 T C 1.285 175.998 174.700 0.021 0.000 0.998 218 T CA 1.294 63.406 62.100 0.019 0.000 1.162 218 T CB 0.866 69.746 68.868 0.019 0.000 0.947 218 T HN 0.632 nan 8.240 nan 0.000 0.536 219 G N 3.551 112.367 108.800 0.027 0.000 2.336 219 G HA2 -0.293 3.624 3.960 -0.072 0.000 0.233 219 G HA3 -0.293 3.624 3.960 -0.072 0.000 0.233 219 G C 1.258 176.172 174.900 0.023 0.000 1.053 219 G CA 0.207 45.324 45.100 0.029 0.000 0.625 219 G HN 0.583 nan 8.290 nan 0.000 0.511 220 K N 0.252 120.662 120.400 0.016 0.000 2.228 220 K HA 0.338 4.614 4.320 -0.072 0.000 0.202 220 K C 1.008 177.614 176.600 0.010 0.000 1.051 220 K CA 0.874 57.167 56.287 0.010 0.000 0.960 220 K CB 0.058 32.561 32.500 0.005 0.000 0.743 220 K HN 0.478 nan 8.250 nan 0.000 0.458 221 V N 3.407 123.332 119.914 0.018 0.000 2.357 221 V HA 0.248 4.324 4.120 -0.072 0.000 0.284 221 V C 0.101 176.219 176.094 0.041 0.000 1.018 221 V CA -0.767 61.545 62.300 0.021 0.000 0.841 221 V CB 1.315 33.148 31.823 0.017 0.000 0.991 221 V HN 0.047 nan 8.190 nan 0.000 0.437 222 L N 5.205 126.460 121.223 0.054 0.000 2.439 222 L HA 0.473 4.770 4.340 -0.072 0.000 0.269 222 L C -0.333 176.603 176.870 0.110 0.000 1.179 222 L CA -0.251 54.647 54.840 0.096 0.000 0.828 222 L CB 0.937 43.067 42.059 0.118 0.000 1.106 222 L HN 0.321 nan 8.230 nan 0.000 0.467 223 V N 3.571 123.559 119.914 0.123 0.000 2.483 223 V HA 0.399 4.476 4.120 -0.072 0.000 0.297 223 V C -0.209 175.964 176.094 0.131 0.000 1.027 223 V CA -0.546 61.816 62.300 0.104 0.000 0.855 223 V CB 2.156 34.016 31.823 0.061 0.000 0.995 223 V HN 0.443 nan 8.190 nan 0.000 0.424 224 V N 4.038 124.043 119.914 0.153 0.000 2.540 224 V HA 0.829 4.906 4.120 -0.072 0.000 0.302 224 V C 0.713 176.841 176.094 0.057 0.000 1.035 224 V CA -0.024 62.376 62.300 0.167 0.000 0.873 224 V CB 1.694 33.718 31.823 0.336 0.000 0.992 224 V HN 0.924 nan 8.190 nan 0.000 0.428 225 G N 2.804 111.620 108.800 0.027 0.000 2.702 225 G HA2 0.733 4.650 3.960 -0.072 0.000 0.254 225 G HA3 0.733 4.650 3.960 -0.072 0.000 0.254 225 G C -0.639 174.277 174.900 0.027 0.000 1.380 225 G CA -0.448 44.633 45.100 -0.031 0.000 1.042 225 G HN 0.614 nan 8.290 nan 0.000 0.557 226 T N -0.662 113.896 114.554 0.007 0.000 3.097 226 T HA 0.550 4.857 4.350 -0.072 0.000 0.332 226 T C -0.857 173.828 174.700 -0.025 0.000 1.269 226 T CA -0.099 62.025 62.100 0.039 0.000 1.076 226 T CB 2.086 71.019 68.868 0.109 0.000 1.209 226 T HN 0.586 nan 8.240 nan 0.000 0.474 227 D N 0.933 121.317 120.400 -0.025 0.000 1.666 227 D HA -0.062 4.535 4.640 -0.072 0.000 0.260 227 D C 1.011 177.334 176.300 0.038 0.000 0.616 227 D CA 1.443 55.434 54.000 -0.014 0.000 1.213 227 D CB -1.353 39.410 40.800 -0.062 0.000 1.442 227 D HN 1.328 nan 8.370 nan 0.000 0.790 228 G N 1.781 110.588 108.800 0.012 0.000 2.203 228 G HA2 -0.200 3.717 3.960 -0.072 0.000 0.231 228 G HA3 -0.200 3.717 3.960 -0.072 0.000 0.231 228 G C 0.371 175.274 174.900 0.006 0.000 1.058 228 G CA 0.365 45.466 45.100 0.002 0.000 0.781 228 G HN 0.877 nan 8.290 nan 0.000 0.496 229 I N -2.576 118.003 120.570 0.015 0.000 2.779 229 I HA 0.453 4.579 4.170 -0.072 0.000 0.285 229 I C -0.514 175.607 176.117 0.006 0.000 1.134 229 I CA -1.964 59.346 61.300 0.017 0.000 1.398 229 I CB 0.764 38.782 38.000 0.030 0.000 1.404 229 I HN -0.084 nan 8.210 nan 0.000 0.587 230 P HA -0.229 nan 4.420 nan 0.000 0.215 230 P C 1.405 178.708 177.300 0.004 0.000 1.163 230 P CA 1.677 64.777 63.100 0.000 0.000 0.894 230 P CB 0.076 31.776 31.700 0.000 0.000 0.791 231 E N -0.789 119.416 120.200 0.010 0.000 2.118 231 E HA -0.217 4.090 4.350 -0.072 0.000 0.195 231 E C 1.904 178.510 176.600 0.010 0.000 0.992 231 E CA 1.266 57.673 56.400 0.011 0.000 0.804 231 E CB -0.460 29.250 29.700 0.017 0.000 0.741 231 E HN 0.081 nan 8.360 nan 0.000 0.458 232 A N 0.914 123.740 122.820 0.009 0.000 1.930 232 A HA -0.129 4.148 4.320 -0.072 0.000 0.217 232 A C 2.099 179.683 177.584 0.000 0.000 1.175 232 A CA 1.172 53.213 52.037 0.006 0.000 0.627 232 A CB -0.344 18.659 19.000 0.005 0.000 0.815 232 A HN 0.141 nan 8.150 nan 0.000 0.443 233 R N -0.084 120.414 120.500 -0.003 0.000 2.096 233 R HA -0.113 4.184 4.340 -0.072 0.000 0.235 233 R C 2.158 178.455 176.300 -0.004 0.000 1.127 233 R CA 1.682 57.776 56.100 -0.009 0.000 0.968 233 R CB -0.226 30.068 30.300 -0.011 0.000 0.861 233 R HN 0.510 nan 8.270 nan 0.000 0.440 234 K N 0.150 120.550 120.400 0.000 0.000 2.026 234 K HA -0.109 4.168 4.320 -0.072 0.000 0.208 234 K C 2.142 178.746 176.600 0.007 0.000 1.048 234 K CA 1.501 57.790 56.287 0.003 0.000 0.929 234 K CB -0.096 32.407 32.500 0.005 0.000 0.713 234 K HN 0.173 nan 8.250 nan 0.000 0.439 235 M N 0.593 120.198 119.600 0.008 0.000 2.159 235 M HA -0.167 4.270 4.480 -0.072 0.000 0.263 235 M C 2.260 178.568 176.300 0.014 0.000 1.063 235 M CA 1.308 56.616 55.300 0.013 0.000 1.110 235 M CB -0.308 32.300 32.600 0.014 0.000 1.374 235 M HN -0.036 nan 8.290 nan 0.000 0.411 236 V N 0.511 120.430 119.914 0.008 0.000 2.358 236 V HA -0.242 3.835 4.120 -0.072 0.000 0.246 236 V C 2.016 178.116 176.094 0.011 0.000 1.047 236 V CA 1.860 64.165 62.300 0.007 0.000 1.035 236 V CB -0.676 31.139 31.823 -0.012 0.000 0.658 236 V HN 0.489 nan 8.190 nan 0.000 0.452 237 E N 0.393 120.597 120.200 0.006 0.000 2.110 237 E HA -0.137 4.170 4.350 -0.072 0.000 0.193 237 E C 2.013 178.622 176.600 0.014 0.000 0.988 237 E CA 1.292 57.697 56.400 0.009 0.000 0.804 237 E CB -0.261 29.442 29.700 0.005 0.000 0.745 237 E HN 0.586 nan 8.360 nan 0.000 0.458 238 A N 0.105 122.934 122.820 0.015 0.000 2.251 238 A HA 0.316 4.593 4.320 -0.072 0.000 0.209 238 A C 1.611 179.208 177.584 0.021 0.000 1.187 238 A CA 0.656 52.703 52.037 0.016 0.000 0.823 238 A CB -0.185 18.824 19.000 0.014 0.000 0.846 238 A HN 0.312 nan 8.150 nan 0.000 0.486 239 G N -0.847 107.969 108.800 0.027 0.000 2.148 239 G HA2 -0.341 3.576 3.960 -0.072 0.000 0.254 239 G HA3 -0.341 3.576 3.960 -0.072 0.000 0.254 239 G C 0.683 175.603 174.900 0.034 0.000 0.981 239 G CA 0.735 45.855 45.100 0.034 0.000 0.670 239 G HN 0.579 nan 8.290 nan 0.000 0.528 240 Q N -1.052 118.765 119.800 0.028 0.000 2.331 240 Q HA 0.412 4.709 4.340 -0.072 0.000 0.203 240 Q C 1.387 177.406 176.000 0.032 0.000 0.944 240 Q CA 0.713 56.532 55.803 0.027 0.000 0.892 240 Q CB 0.332 29.082 28.738 0.021 0.000 0.983 240 Q HN 0.679 nan 8.270 nan 0.000 0.482 241 M N -1.391 118.230 119.600 0.035 0.000 2.591 241 M HA 0.241 4.677 4.480 -0.072 0.000 0.306 241 M C 0.205 176.543 176.300 0.062 0.000 1.190 241 M CA -0.340 54.986 55.300 0.044 0.000 0.889 241 M CB 2.289 34.906 32.600 0.029 0.000 1.728 241 M HN -0.150 nan 8.290 nan 0.000 0.458 242 T N 0.430 115.043 114.554 0.098 0.000 2.937 242 T HA 0.383 4.690 4.350 -0.072 0.000 0.260 242 T C 0.294 175.044 174.700 0.084 0.000 1.051 242 T CA 0.724 62.920 62.100 0.159 0.000 1.141 242 T CB 0.167 69.206 68.868 0.284 0.000 0.879 242 T HN 0.765 nan 8.240 nan 0.000 0.459 243 A N -0.174 122.645 122.820 -0.001 0.000 2.566 243 A HA 0.659 4.936 4.320 -0.072 0.000 0.290 243 A C -1.019 176.506 177.584 -0.098 0.000 1.071 243 A CA -0.629 51.300 52.037 -0.181 0.000 0.658 243 A CB 1.209 19.822 19.000 -0.645 0.000 1.285 243 A HN 0.008 nan 8.150 nan 0.000 0.427 244 T N -0.257 114.225 114.554 -0.119 0.000 2.933 244 T HA 0.545 4.852 4.350 -0.072 0.000 0.305 244 T C -1.546 173.122 174.700 -0.054 0.000 1.092 244 T CA -0.243 61.829 62.100 -0.047 0.000 1.008 244 T CB 1.291 70.145 68.868 -0.023 0.000 1.102 244 T HN 1.181 nan 8.240 nan 0.000 0.469 245 V N 4.426 124.344 119.914 0.006 0.000 2.353 245 V HA 0.618 4.694 4.120 -0.072 0.000 0.264 245 V C 0.935 177.029 176.094 0.000 0.000 1.049 245 V CA -0.673 61.626 62.300 -0.001 0.000 0.896 245 V CB 0.244 32.091 31.823 0.040 0.000 1.025 245 V HN 1.063 nan 8.190 nan 0.000 0.475 246 A N 5.572 128.381 122.820 -0.019 0.000 2.388 246 A HA 0.593 4.870 4.320 -0.072 0.000 0.257 246 A C 0.109 177.693 177.584 0.001 0.000 1.095 246 A CA -0.295 51.737 52.037 -0.009 0.000 0.791 246 A CB 0.478 19.464 19.000 -0.024 0.000 1.029 246 A HN 0.820 nan 8.150 nan 0.000 0.489 247 Q N 0.246 120.065 119.800 0.032 0.000 2.385 247 Q HA 0.356 4.652 4.340 -0.072 0.000 0.262 247 Q C -0.745 175.249 176.000 -0.010 0.000 1.050 247 Q CA -0.997 54.833 55.803 0.045 0.000 0.903 247 Q CB 1.143 29.988 28.738 0.179 0.000 1.325 247 Q HN 0.712 nan 8.270 nan 0.000 0.485 248 N N 1.200 119.864 118.700 -0.060 0.000 2.904 248 N HA 0.197 4.894 4.740 -0.072 0.000 0.257 248 N C -2.193 173.174 175.510 -0.238 0.000 1.363 248 N CA -2.044 50.925 53.050 -0.134 0.000 0.856 248 N CB 0.900 39.320 38.487 -0.111 0.000 1.166 248 N HN 0.287 nan 8.380 nan 0.000 0.499 249 P HA -0.101 nan 4.420 nan 0.000 0.218 249 P C 1.094 178.129 177.300 -0.442 0.000 1.149 249 P CA 0.802 63.460 63.100 -0.737 0.000 0.817 249 P CB 0.352 31.129 31.700 -1.539 0.000 0.785 250 A N 0.564 123.191 122.820 -0.321 0.000 1.883 250 A HA -0.241 4.036 4.320 -0.072 0.000 0.217 250 A C 2.238 179.718 177.584 -0.173 0.000 1.186 250 A CA 2.392 54.301 52.037 -0.213 0.000 0.624 250 A CB -1.637 17.267 19.000 -0.161 0.000 0.822 250 A HN 0.148 nan 8.150 nan 0.000 0.444 251 D N -0.563 119.738 120.400 -0.165 0.000 2.183 251 D HA -0.034 4.562 4.640 -0.072 0.000 0.203 251 D C 1.722 177.934 176.300 -0.146 0.000 0.969 251 D CA 0.786 54.703 54.000 -0.137 0.000 0.842 251 D CB -0.219 40.508 40.800 -0.122 0.000 0.957 251 D HN 0.484 nan 8.370 nan 0.000 0.484 252 I N 0.144 120.610 120.570 -0.174 0.000 2.163 252 I HA -0.175 3.952 4.170 -0.072 0.000 0.243 252 I C 2.467 178.508 176.117 -0.126 0.000 1.085 252 I CA 1.402 62.606 61.300 -0.159 0.000 1.347 252 I CB -0.516 37.384 38.000 -0.168 0.000 1.044 252 I HN 0.109 nan 8.210 nan 0.000 0.408 253 G N 0.281 109.001 108.800 -0.133 0.000 2.433 253 G HA2 -0.247 3.670 3.960 -0.072 0.000 0.216 253 G HA3 -0.247 3.670 3.960 -0.072 0.000 0.216 253 G C 1.854 176.705 174.900 -0.081 0.000 1.186 253 G CA 0.853 45.901 45.100 -0.087 0.000 0.779 253 G HN 0.498 nan 8.290 nan 0.000 0.543 254 A N 0.142 122.905 122.820 -0.095 0.000 1.902 254 A HA -0.027 4.250 4.320 -0.072 0.000 0.217 254 A C 2.531 180.063 177.584 -0.087 0.000 1.181 254 A CA 2.527 54.512 52.037 -0.086 0.000 0.623 254 A CB -0.955 17.993 19.000 -0.087 0.000 0.818 254 A HN 0.310 nan 8.150 nan 0.000 0.443 255 T N -0.413 114.085 114.554 -0.094 0.000 2.821 255 T HA 0.004 4.311 4.350 -0.072 0.000 0.267 255 T C 1.949 176.599 174.700 -0.083 0.000 1.046 255 T CA 1.308 63.352 62.100 -0.093 0.000 1.139 255 T CB -0.527 68.273 68.868 -0.112 0.000 0.871 255 T HN 0.580 nan 8.240 nan 0.000 0.454 256 G N 1.494 110.248 108.800 -0.077 0.000 2.402 256 G HA2 -0.131 3.785 3.960 -0.072 0.000 0.216 256 G HA3 -0.131 3.785 3.960 -0.072 0.000 0.216 256 G C 1.524 176.389 174.900 -0.060 0.000 1.162 256 G CA 0.712 45.782 45.100 -0.050 0.000 0.777 256 G HN 0.417 nan 8.290 nan 0.000 0.539 257 L N 0.817 121.991 121.223 -0.082 0.000 2.017 257 L HA 0.049 4.345 4.340 -0.072 0.000 0.208 257 L C 2.635 179.400 176.870 -0.175 0.000 1.073 257 L CA 2.515 57.273 54.840 -0.138 0.000 0.745 257 L CB -0.532 41.452 42.059 -0.126 0.000 0.894 257 L HN 0.207 nan 8.230 nan 0.000 0.432 258 K N -0.396 119.929 120.400 -0.126 0.000 2.063 258 K HA -0.138 4.139 4.320 -0.072 0.000 0.208 258 K C 1.987 178.529 176.600 -0.097 0.000 1.048 258 K CA 1.798 58.018 56.287 -0.112 0.000 0.928 258 K CB -0.469 31.982 32.500 -0.082 0.000 0.713 258 K HN 0.450 nan 8.250 nan 0.000 0.442 259 L N -0.047 121.134 121.223 -0.070 0.000 2.093 259 L HA -0.127 4.170 4.340 -0.072 0.000 0.208 259 L C 2.628 179.480 176.870 -0.030 0.000 1.085 259 L CA 1.477 56.298 54.840 -0.033 0.000 0.755 259 L CB -0.387 41.669 42.059 -0.004 0.000 0.904 259 L HN 0.375 nan 8.230 nan 0.000 0.435 260 M N -0.389 119.173 119.600 -0.063 0.000 2.086 260 M HA -0.181 4.256 4.480 -0.072 0.000 0.261 260 M C 2.198 178.400 176.300 -0.164 0.000 1.067 260 M CA 1.659 56.925 55.300 -0.058 0.000 1.116 260 M CB 0.020 32.563 32.600 -0.096 0.000 1.348 260 M HN -0.016 nan 8.290 nan 0.000 0.407 261 V N 0.839 120.569 119.914 -0.306 0.000 2.343 261 V HA -0.298 3.779 4.120 -0.072 0.000 0.247 261 V C 1.847 177.862 176.094 -0.133 0.000 1.051 261 V CA 2.102 64.250 62.300 -0.253 0.000 1.036 261 V CB -1.001 30.669 31.823 -0.254 0.000 0.654 261 V HN 0.480 nan 8.190 nan 0.000 0.451 262 D N 0.443 120.781 120.400 -0.104 0.000 2.123 262 D HA -0.146 4.451 4.640 -0.072 0.000 0.196 262 D C 2.236 178.494 176.300 -0.070 0.000 0.992 262 D CA 1.729 55.690 54.000 -0.066 0.000 0.833 262 D CB -0.377 40.400 40.800 -0.038 0.000 0.954 262 D HN 0.440 nan 8.370 nan 0.000 0.455 263 A N 1.018 123.799 122.820 -0.065 0.000 1.902 263 A HA -0.203 4.074 4.320 -0.072 0.000 0.217 263 A C 2.100 179.504 177.584 -0.300 0.000 1.181 263 A CA 1.568 53.581 52.037 -0.039 0.000 0.623 263 A CB -0.492 18.582 19.000 0.123 0.000 0.818 263 A HN 0.131 nan 8.150 nan 0.000 0.443 264 E N 0.643 120.471 120.200 -0.621 0.000 2.160 264 E HA -0.217 4.090 4.350 -0.072 0.000 0.195 264 E C 1.680 178.041 176.600 -0.398 0.000 0.991 264 E CA 1.435 57.213 56.400 -1.037 0.000 0.810 264 E CB -0.207 29.155 29.700 -0.562 0.000 0.742 264 E HN 0.675 nan 8.360 nan 0.000 0.466 265 K N 0.341 120.630 120.400 -0.184 0.000 2.360 265 K HA -0.088 4.189 4.320 -0.072 0.000 0.201 265 K C 2.190 178.772 176.600 -0.029 0.000 1.046 265 K CA 1.172 57.415 56.287 -0.073 0.000 0.945 265 K CB -0.116 32.358 32.500 -0.043 0.000 0.750 265 K HN 0.101 nan 8.250 nan 0.000 0.464 266 S N -0.453 115.238 115.700 -0.014 0.000 2.470 266 S HA 0.023 4.449 4.470 -0.072 0.000 0.225 266 S C 1.642 176.298 174.600 0.095 0.000 1.006 266 S CA 0.693 58.925 58.200 0.054 0.000 0.934 266 S CB -0.014 63.243 63.200 0.095 0.000 0.778 266 S HN 0.430 nan 8.310 nan 0.000 0.517 267 G N 0.742 109.620 108.800 0.130 0.000 2.184 267 G HA2 -0.243 3.674 3.960 -0.072 0.000 0.264 267 G HA3 -0.243 3.674 3.960 -0.072 0.000 0.264 267 G C -0.068 174.956 174.900 0.205 0.000 0.975 267 G CA 0.576 45.781 45.100 0.176 0.000 0.642 267 G HN 0.674 nan 8.290 nan 0.000 0.536 268 K N -0.423 120.119 120.400 0.237 0.000 2.508 268 K HA 0.608 4.885 4.320 -0.072 0.000 0.260 268 K C 0.415 177.080 176.600 0.108 0.000 0.949 268 K CA -0.552 55.794 56.287 0.099 0.000 0.834 268 K CB 3.030 35.563 32.500 0.055 0.000 1.365 268 K HN 0.542 nan 8.250 nan 0.000 0.437 269 V N -0.533 119.284 119.914 -0.162 0.000 3.264 269 V HA 0.350 4.427 4.120 -0.072 0.000 0.304 269 V C 0.737 176.921 176.094 0.150 0.000 1.086 269 V CA -0.874 61.341 62.300 -0.142 0.000 1.090 269 V CB 0.562 32.060 31.823 -0.541 0.000 1.112 269 V HN 0.808 nan 8.190 nan 0.000 0.472 270 I N 2.846 123.618 120.570 0.338 0.000 2.752 270 I HA 0.245 4.372 4.170 -0.072 0.000 0.287 270 I C -1.979 174.424 176.117 0.477 0.000 1.188 270 I CA -1.379 60.136 61.300 0.359 0.000 1.427 270 I CB 1.203 39.397 38.000 0.325 0.000 1.365 270 I HN 0.638 nan 8.210 nan 0.000 0.585 271 P HA 0.043 nan 4.420 nan 0.000 0.272 271 P C 0.580 177.973 177.300 0.154 0.000 1.223 271 P CA -0.141 63.137 63.100 0.298 0.000 0.784 271 P CB 0.547 32.351 31.700 0.173 0.000 0.923 272 L N 1.153 122.390 121.223 0.023 0.000 2.187 272 L HA -0.174 4.123 4.340 -0.072 0.000 0.213 272 L C 1.210 178.009 176.870 -0.118 0.000 1.100 272 L CA 1.686 56.388 54.840 -0.230 0.000 0.765 272 L CB -0.736 41.163 42.059 -0.267 0.000 0.904 272 L HN 0.480 nan 8.230 nan 0.000 0.437 273 D N -1.176 119.204 120.400 -0.033 0.000 2.388 273 D HA 0.026 4.622 4.640 -0.072 0.000 0.221 273 D C 0.492 176.793 176.300 0.002 0.000 1.133 273 D CA -0.138 53.848 54.000 -0.023 0.000 0.831 273 D CB 0.044 40.837 40.800 -0.011 0.000 0.962 273 D HN 0.100 nan 8.370 nan 0.000 0.502 274 K N 0.665 121.078 120.400 0.021 0.000 2.159 274 K HA 0.590 4.867 4.320 -0.072 0.000 0.266 274 K C -0.491 176.130 176.600 0.036 0.000 0.975 274 K CA -0.795 55.517 56.287 0.043 0.000 0.865 274 K CB 1.464 34.011 32.500 0.078 0.000 1.087 274 K HN 0.021 nan 8.250 nan 0.000 0.446 275 A N 5.384 128.224 122.820 0.034 0.000 2.488 275 A HA 0.288 4.565 4.320 -0.072 0.000 0.249 275 A C -2.259 175.370 177.584 0.076 0.000 1.083 275 A CA -1.160 50.896 52.037 0.032 0.000 0.768 275 A CB -0.319 18.692 19.000 0.019 0.000 1.017 275 A HN 0.556 nan 8.150 nan 0.000 0.496 276 P HA 0.072 nan 4.420 nan 0.000 0.267 276 P C -0.140 177.273 177.300 0.189 0.000 1.200 276 P CA -0.058 63.133 63.100 0.152 0.000 0.772 276 P CB 0.416 32.220 31.700 0.173 0.000 0.855 277 E N 1.419 121.730 120.200 0.186 0.000 2.502 277 E HA 0.010 4.317 4.350 -0.072 0.000 0.261 277 E C -0.606 176.157 176.600 0.271 0.000 0.974 277 E CA 0.690 57.200 56.400 0.184 0.000 0.936 277 E CB -0.092 29.686 29.700 0.131 0.000 0.926 277 E HN 0.289 nan 8.360 nan 0.000 0.459 278 F N 2.510 122.496 119.950 0.059 0.000 2.529 278 F HA 0.411 4.893 4.527 -0.075 0.000 0.320 278 F C -0.589 175.200 175.800 -0.017 0.000 1.118 278 F CA -0.808 57.219 58.000 0.045 0.000 0.915 278 F CB 1.239 40.283 39.000 0.074 0.000 1.161 278 F HN 0.146 nan 8.300 nan 0.000 0.445 279 K N 6.803 126.830 120.400 -0.621 0.000 2.513 279 K HA 0.563 4.839 4.320 -0.072 0.000 0.251 279 K C -1.643 174.531 176.600 -0.710 0.000 0.939 279 K CA -0.689 55.270 56.287 -0.546 0.000 0.793 279 K CB 2.471 34.805 32.500 -0.276 0.000 1.241 279 K HN 0.611 nan 8.250 nan 0.000 0.431 280 L N 2.749 123.628 121.223 -0.573 0.000 2.325 280 L HA 0.555 4.852 4.340 -0.072 0.000 0.278 280 L C -0.538 176.173 176.870 -0.265 0.000 1.023 280 L CA -1.254 53.319 54.840 -0.445 0.000 0.811 280 L CB 1.869 43.716 42.059 -0.353 0.000 1.249 280 L HN 0.245 nan 8.230 nan 0.000 0.431 281 V N 1.485 121.268 119.914 -0.218 0.000 2.435 281 V HA 0.234 4.311 4.120 -0.072 0.000 0.290 281 V C -0.330 175.696 176.094 -0.113 0.000 1.030 281 V CA -0.874 61.333 62.300 -0.154 0.000 0.881 281 V CB 1.700 33.433 31.823 -0.151 0.000 0.983 281 V HN 0.623 nan 8.190 nan 0.000 0.445 282 D N 2.526 122.870 120.400 -0.092 0.000 2.400 282 D HA 0.296 4.893 4.640 -0.072 0.000 0.238 282 D C 0.414 176.680 176.300 -0.056 0.000 1.157 282 D CA 0.385 54.344 54.000 -0.068 0.000 0.889 282 D CB 0.909 41.673 40.800 -0.059 0.000 1.199 282 D HN 0.727 nan 8.370 nan 0.000 0.436 283 S N 0.286 115.960 115.700 -0.043 0.000 2.689 283 S HA 0.799 5.226 4.470 -0.072 0.000 0.306 283 S C -0.276 174.304 174.600 -0.035 0.000 1.104 283 S CA -0.948 57.232 58.200 -0.033 0.000 0.973 283 S CB 1.814 65.001 63.200 -0.022 0.000 1.121 283 S HN 0.501 nan 8.310 nan 0.000 0.523 284 I N 0.790 121.339 120.570 -0.034 0.000 2.722 284 I HA 0.385 4.511 4.170 -0.072 0.000 0.292 284 I C -1.711 174.375 176.117 -0.052 0.000 1.267 284 I CA -1.165 60.111 61.300 -0.040 0.000 1.036 284 I CB 1.823 39.799 38.000 -0.039 0.000 1.281 284 I HN 0.797 nan 8.210 nan 0.000 0.423 285 L N 8.262 129.446 121.223 -0.065 0.000 2.455 285 L HA 0.361 4.658 4.340 -0.072 0.000 0.272 285 L C -1.038 175.758 176.870 -0.123 0.000 1.174 285 L CA 0.513 55.285 54.840 -0.113 0.000 0.869 285 L CB 1.059 43.035 42.059 -0.138 0.000 1.130 285 L HN 0.357 nan 8.230 nan 0.000 0.474 286 V N 5.046 124.872 119.914 -0.146 0.000 2.378 286 V HA 0.563 4.639 4.120 -0.072 0.000 0.288 286 V C 0.309 176.299 176.094 -0.173 0.000 1.016 286 V CA -0.094 62.134 62.300 -0.119 0.000 0.840 286 V CB 1.253 33.029 31.823 -0.077 0.000 0.994 286 V HN 0.995 nan 8.190 nan 0.000 0.431 287 T N 1.263 115.733 114.554 -0.140 0.000 2.905 287 T HA 0.558 4.865 4.350 -0.072 0.000 0.283 287 T C -0.031 174.649 174.700 -0.034 0.000 1.031 287 T CA -0.627 61.392 62.100 -0.135 0.000 1.002 287 T CB 1.586 70.395 68.868 -0.099 0.000 1.200 287 T HN 0.544 nan 8.240 nan 0.000 0.560 288 Q N 0.000 119.810 119.800 0.017 0.000 2.315 288 Q HA 0.000 4.297 4.340 -0.072 0.000 0.214 288 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 288 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481