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 1gud_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 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 2 A N 0.963 123.733 122.820 -0.083 0.000 2.511 2 A HA 0.530 4.856 4.320 0.011 0.000 0.242 2 A C 0.343 177.843 177.584 -0.140 0.000 1.069 2 A CA 0.838 52.804 52.037 -0.120 0.000 0.763 2 A CB -0.184 18.749 19.000 -0.112 0.000 1.001 2 A HN 0.788 nan 8.150 nan 0.000 0.498 3 E N -0.255 119.880 120.200 -0.109 0.000 2.469 3 E HA 0.587 4.944 4.350 0.011 0.000 0.246 3 E C -1.463 175.066 176.600 -0.117 0.000 0.969 3 E CA -0.475 55.912 56.400 -0.022 0.000 0.881 3 E CB 0.845 30.666 29.700 0.201 0.000 1.320 3 E HN 0.661 nan 8.360 nan 0.000 0.421 4 Y N -0.312 120.146 120.300 0.262 0.000 2.487 4 Y HA 0.644 5.200 4.550 0.012 0.000 0.337 4 Y C -0.170 175.714 175.900 -0.027 0.000 1.076 4 Y CA -0.913 57.285 58.100 0.163 0.000 1.115 4 Y CB 1.970 40.485 38.460 0.091 0.000 1.235 4 Y HN 0.456 nan 8.280 nan 0.000 0.468 5 A N 1.506 124.243 122.820 -0.139 0.000 2.380 5 A HA 0.886 5.213 4.320 0.011 0.000 0.315 5 A C -1.602 175.981 177.584 -0.002 0.000 1.101 5 A CA -0.735 51.108 52.037 -0.322 0.000 0.771 5 A CB 1.196 19.618 19.000 -0.963 0.000 1.287 5 A HN 0.496 nan 8.150 nan 0.000 0.436 6 V N 1.623 121.600 119.914 0.105 0.000 2.638 6 V HA 0.441 4.568 4.120 0.011 0.000 0.306 6 V C -0.649 175.587 176.094 0.237 0.000 1.052 6 V CA -0.559 61.839 62.300 0.164 0.000 0.885 6 V CB 1.759 33.662 31.823 0.133 0.000 0.999 6 V HN 0.657 nan 8.190 nan 0.000 0.424 7 V N 6.354 126.418 119.914 0.250 0.000 2.347 7 V HA 0.468 4.595 4.120 0.011 0.000 0.280 7 V C 0.014 176.228 176.094 0.201 0.000 1.021 7 V CA -0.277 62.170 62.300 0.246 0.000 0.847 7 V CB 1.256 33.247 31.823 0.280 0.000 0.990 7 V HN 0.618 nan 8.190 nan 0.000 0.444 8 L N 3.900 125.198 121.223 0.124 0.000 2.365 8 L HA 0.518 4.865 4.340 0.011 0.000 0.267 8 L C 1.481 178.176 176.870 -0.292 0.000 1.033 8 L CA -0.767 54.068 54.840 -0.008 0.000 0.802 8 L CB 1.223 43.358 42.059 0.127 0.000 1.267 8 L HN 0.522 nan 8.230 nan 0.000 0.457 9 K N -0.507 119.369 120.400 -0.873 0.000 2.097 9 K HA -0.041 4.285 4.320 0.011 0.000 0.205 9 K C 0.523 176.794 176.600 -0.547 0.000 1.050 9 K CA 1.141 56.965 56.287 -0.773 0.000 0.938 9 K CB 0.136 31.959 32.500 -1.129 0.000 0.718 9 K HN 0.660 nan 8.250 nan 0.000 0.442 10 T N -1.785 112.393 114.554 -0.627 0.000 2.749 10 T HA 0.359 4.715 4.350 0.011 0.000 0.310 10 T C -1.176 173.476 174.700 -0.079 0.000 1.496 10 T CA -0.744 61.199 62.100 -0.263 0.000 1.006 10 T CB 0.953 69.697 68.868 -0.207 0.000 1.457 10 T HN -0.014 nan 8.240 nan 0.000 0.497 11 L N 2.234 123.478 121.223 0.034 0.000 3.122 11 L HA 0.298 4.645 4.340 0.011 0.000 0.274 11 L C 1.568 178.509 176.870 0.118 0.000 1.222 11 L CA 0.008 54.915 54.840 0.112 0.000 1.028 11 L CB 0.695 42.800 42.059 0.077 0.000 1.386 11 L HN 0.735 nan 8.230 nan 0.000 0.578 12 S N -1.448 114.322 115.700 0.117 0.000 2.540 12 S HA 0.150 4.627 4.470 0.011 0.000 0.218 12 S C 0.372 175.048 174.600 0.127 0.000 0.977 12 S CA -0.393 57.865 58.200 0.097 0.000 0.918 12 S CB -0.280 62.959 63.200 0.065 0.000 0.806 12 S HN 0.540 nan 8.310 nan 0.000 0.496 13 N N -0.278 118.540 118.700 0.197 0.000 2.525 13 N HA 0.546 5.293 4.740 0.011 0.000 0.270 13 N C -3.032 172.601 175.510 0.206 0.000 1.321 13 N CA -1.978 51.190 53.050 0.196 0.000 0.797 13 N CB 0.775 39.390 38.487 0.214 0.000 1.529 13 N HN -0.276 nan 8.380 nan 0.000 0.491 14 P HA -0.009 nan 4.420 nan 0.000 0.218 14 P C 0.942 178.291 177.300 0.083 0.000 1.149 14 P CA 0.835 63.992 63.100 0.095 0.000 0.817 14 P CB -0.021 31.718 31.700 0.064 0.000 0.785 15 F N -1.010 118.900 119.950 -0.067 0.000 2.069 15 F HA -0.187 4.347 4.527 0.011 0.000 0.298 15 F C 1.750 177.359 175.800 -0.318 0.000 1.113 15 F CA 1.662 59.506 58.000 -0.259 0.000 1.214 15 F CB -0.751 38.010 39.000 -0.398 0.000 0.978 15 F HN -0.128 nan 8.300 nan 0.000 0.474 16 W N -0.621 120.822 121.300 0.239 0.000 2.476 16 W HA -0.001 4.666 4.660 0.011 0.000 0.281 16 W C 2.256 178.788 176.519 0.022 0.000 1.230 16 W CA 0.942 58.367 57.345 0.133 0.000 1.287 16 W CB -0.849 28.724 29.460 0.188 0.000 1.108 16 W HN -0.232 nan 8.180 nan 0.000 0.567 17 V N 0.516 120.542 119.914 0.188 0.000 2.407 17 V HA -0.285 3.842 4.120 0.011 0.000 0.248 17 V C 1.706 177.797 176.094 -0.004 0.000 1.055 17 V CA 2.084 64.436 62.300 0.086 0.000 1.049 17 V CB -0.708 31.159 31.823 0.073 0.000 0.662 17 V HN 0.056 nan 8.190 nan 0.000 0.455 18 D N -0.766 119.584 120.400 -0.082 0.000 2.183 18 D HA -0.135 4.511 4.640 0.011 0.000 0.203 18 D C 2.019 178.203 176.300 -0.193 0.000 0.969 18 D CA 1.090 54.999 54.000 -0.151 0.000 0.842 18 D CB -0.196 40.477 40.800 -0.211 0.000 0.957 18 D HN 0.373 nan 8.370 nan 0.000 0.484 19 M N 0.598 120.046 119.600 -0.253 0.000 2.117 19 M HA -0.209 4.278 4.480 0.011 0.000 0.262 19 M C 2.054 178.318 176.300 -0.060 0.000 1.065 19 M CA 1.512 56.689 55.300 -0.204 0.000 1.114 19 M CB 0.115 32.588 32.600 -0.211 0.000 1.361 19 M HN -0.177 nan 8.290 nan 0.000 0.408 20 K N 0.344 120.747 120.400 0.006 0.000 2.032 20 K HA -0.220 4.107 4.320 0.011 0.000 0.209 20 K C 1.808 178.399 176.600 -0.015 0.000 1.048 20 K CA 1.850 58.149 56.287 0.020 0.000 0.927 20 K CB -0.119 32.407 32.500 0.043 0.000 0.712 20 K HN 0.338 nan 8.250 nan 0.000 0.441 21 K N -0.266 120.115 120.400 -0.031 0.000 2.057 21 K HA -0.101 4.225 4.320 0.011 0.000 0.207 21 K C 2.232 178.801 176.600 -0.052 0.000 1.049 21 K CA 1.339 57.602 56.287 -0.040 0.000 0.931 21 K CB -0.327 32.147 32.500 -0.044 0.000 0.714 21 K HN 0.418 nan 8.250 nan 0.000 0.440 22 G N 1.637 110.393 108.800 -0.074 0.000 2.440 22 G HA2 -0.246 3.721 3.960 0.011 0.000 0.218 22 G HA3 -0.246 3.721 3.960 0.011 0.000 0.218 22 G C 1.514 176.376 174.900 -0.062 0.000 1.154 22 G CA 0.789 45.841 45.100 -0.081 0.000 0.767 22 G HN 0.148 nan 8.290 nan 0.000 0.552 23 I N 0.483 121.023 120.570 -0.050 0.000 2.226 23 I HA -0.152 4.025 4.170 0.011 0.000 0.245 23 I C 2.788 178.887 176.117 -0.030 0.000 1.100 23 I CA 1.308 62.586 61.300 -0.036 0.000 1.374 23 I CB -0.249 37.744 38.000 -0.013 0.000 1.057 23 I HN 0.258 nan 8.210 nan 0.000 0.413 24 E N 0.601 120.786 120.200 -0.024 0.000 2.072 24 E HA -0.219 4.137 4.350 0.011 0.000 0.191 24 E C 1.701 178.288 176.600 -0.021 0.000 0.985 24 E CA 1.271 57.661 56.400 -0.018 0.000 0.801 24 E CB -0.063 29.626 29.700 -0.017 0.000 0.750 24 E HN 0.454 nan 8.360 nan 0.000 0.452 25 D N 0.537 120.919 120.400 -0.030 0.000 2.117 25 D HA -0.158 4.488 4.640 0.011 0.000 0.198 25 D C 1.900 178.180 176.300 -0.033 0.000 0.982 25 D CA 1.004 54.986 54.000 -0.031 0.000 0.828 25 D CB -0.150 40.627 40.800 -0.038 0.000 0.967 25 D HN 0.071 nan 8.370 nan 0.000 0.464 26 E N 0.825 121.000 120.200 -0.042 0.000 2.150 26 E HA -0.074 4.283 4.350 0.011 0.000 0.193 26 E C 1.850 178.424 176.600 -0.043 0.000 0.985 26 E CA 1.202 57.573 56.400 -0.048 0.000 0.814 26 E CB -0.212 29.452 29.700 -0.061 0.000 0.752 26 E HN 0.159 nan 8.360 nan 0.000 0.466 27 A N 0.869 123.669 122.820 -0.034 0.000 1.902 27 A HA -0.200 4.127 4.320 0.011 0.000 0.217 27 A C 2.055 179.637 177.584 -0.004 0.000 1.181 27 A CA 1.668 53.694 52.037 -0.018 0.000 0.623 27 A CB -0.398 18.605 19.000 0.005 0.000 0.818 27 A HN 0.169 nan 8.150 nan 0.000 0.443 28 K N -0.977 119.419 120.400 -0.007 0.000 2.057 28 K HA -0.105 4.221 4.320 0.011 0.000 0.207 28 K C 2.107 178.702 176.600 -0.008 0.000 1.049 28 K CA 1.738 58.022 56.287 -0.004 0.000 0.931 28 K CB -0.469 32.027 32.500 -0.008 0.000 0.714 28 K HN 0.456 nan 8.250 nan 0.000 0.440 29 T N 1.895 116.439 114.554 -0.017 0.000 2.759 29 T HA -0.087 4.270 4.350 0.011 0.000 0.269 29 T C 1.707 176.396 174.700 -0.018 0.000 1.042 29 T CA 1.049 63.138 62.100 -0.020 0.000 1.140 29 T CB -0.029 68.822 68.868 -0.028 0.000 0.864 29 T HN 0.133 nan 8.240 nan 0.000 0.455 30 L N -0.024 121.187 121.223 -0.021 0.000 2.529 30 L HA 0.285 4.632 4.340 0.011 0.000 0.223 30 L C 1.681 178.552 176.870 0.002 0.000 1.113 30 L CA 0.182 55.011 54.840 -0.019 0.000 0.861 30 L CB -0.377 41.657 42.059 -0.041 0.000 1.012 30 L HN 0.417 nan 8.230 nan 0.000 0.461 31 G N 1.672 110.478 108.800 0.009 0.000 2.272 31 G HA2 -0.217 3.749 3.960 0.011 0.000 0.280 31 G HA3 -0.217 3.749 3.960 0.011 0.000 0.280 31 G C 0.030 174.959 174.900 0.049 0.000 1.067 31 G CA 0.383 45.497 45.100 0.023 0.000 0.902 31 G HN 0.285 nan 8.290 nan 0.000 0.500 32 V N -2.563 117.389 119.914 0.065 0.000 2.919 32 V HA 0.979 5.105 4.120 0.011 0.000 0.316 32 V C 0.356 176.530 176.094 0.134 0.000 1.077 32 V CA -0.260 62.120 62.300 0.135 0.000 0.977 32 V CB 2.048 33.994 31.823 0.204 0.000 1.039 32 V HN 1.385 nan 8.190 nan 0.000 0.441 33 S N 1.668 117.472 115.700 0.174 0.000 2.525 33 S HA 0.887 5.363 4.470 0.011 0.000 0.290 33 S C -0.571 174.156 174.600 0.211 0.000 1.152 33 S CA -0.614 57.673 58.200 0.145 0.000 1.072 33 S CB 1.345 64.609 63.200 0.107 0.000 1.027 33 S HN 1.262 nan 8.310 nan 0.000 0.500 34 V N 1.878 121.883 119.914 0.151 0.000 2.841 34 V HA 0.516 4.643 4.120 0.011 0.000 0.310 34 V C -1.315 174.827 176.094 0.081 0.000 1.090 34 V CA -0.875 61.516 62.300 0.152 0.000 0.930 34 V CB 2.157 34.043 31.823 0.106 0.000 1.014 34 V HN 0.917 nan 8.190 nan 0.000 0.425 35 D N 3.503 123.945 120.400 0.071 0.000 2.308 35 D HA 0.662 5.309 4.640 0.011 0.000 0.242 35 D C -0.651 175.530 176.300 -0.199 0.000 1.059 35 D CA -0.033 53.919 54.000 -0.080 0.000 0.830 35 D CB 2.361 43.208 40.800 0.078 0.000 1.161 35 D HN 0.371 nan 8.370 nan 0.000 0.494 36 I N 2.225 122.570 120.570 -0.375 0.000 2.433 36 I HA 0.434 4.611 4.170 0.011 0.000 0.292 36 I C -0.641 175.216 176.117 -0.434 0.000 1.001 36 I CA -0.715 60.450 61.300 -0.226 0.000 1.119 36 I CB 0.967 38.923 38.000 -0.074 0.000 1.289 36 I HN 0.108 nan 8.210 nan 0.000 0.438 37 F N 3.851 123.807 119.950 0.010 0.000 2.603 37 F HA 0.862 5.396 4.527 0.011 0.000 0.317 37 F C 0.160 175.970 175.800 0.016 0.000 1.066 37 F CA -0.706 57.301 58.000 0.012 0.000 0.941 37 F CB 1.953 40.952 39.000 -0.002 0.000 1.291 37 F HN 0.418 nan 8.300 nan 0.000 0.472 38 A N 0.357 123.303 122.820 0.211 0.000 2.556 38 A HA 0.702 5.029 4.320 0.011 0.000 0.294 38 A C -0.715 176.928 177.584 0.097 0.000 1.091 38 A CA -0.715 51.385 52.037 0.104 0.000 0.704 38 A CB 1.210 20.229 19.000 0.033 0.000 1.300 38 A HN 0.880 nan 8.150 nan 0.000 0.406 39 S N 1.349 117.080 115.700 0.051 0.000 2.549 39 S HA 0.328 4.805 4.470 0.011 0.000 0.283 39 S C -1.539 173.087 174.600 0.043 0.000 1.320 39 S CA -0.358 57.871 58.200 0.049 0.000 1.058 39 S CB 0.421 63.643 63.200 0.037 0.000 0.882 39 S HN 0.429 nan 8.310 nan 0.000 0.498 40 P HA -0.036 nan 4.420 nan 0.000 0.215 40 P C 0.554 177.870 177.300 0.027 0.000 1.157 40 P CA 0.994 64.118 63.100 0.039 0.000 0.868 40 P CB -0.126 31.597 31.700 0.038 0.000 0.788 41 S N 1.123 116.837 115.700 0.023 0.000 2.411 41 S HA 0.099 4.575 4.470 0.011 0.000 0.294 41 S C 0.160 174.768 174.600 0.012 0.000 1.115 41 S CA -0.601 57.608 58.200 0.015 0.000 1.071 41 S CB -0.356 62.851 63.200 0.011 0.000 0.967 41 S HN -0.083 nan 8.310 nan 0.000 0.488 42 E N 2.975 123.179 120.200 0.006 0.000 2.417 42 E HA 0.161 4.518 4.350 0.011 0.000 0.261 42 E C 1.359 177.960 176.600 0.002 0.000 1.000 42 E CA 0.985 57.386 56.400 0.001 0.000 0.919 42 E CB 0.542 30.242 29.700 0.001 0.000 0.955 42 E HN 1.092 nan 8.360 nan 0.000 0.455 43 G N 3.707 112.515 108.800 0.012 0.000 2.189 43 G HA2 -0.279 3.688 3.960 0.011 0.000 0.267 43 G HA3 -0.279 3.688 3.960 0.011 0.000 0.267 43 G C 0.125 175.069 174.900 0.074 0.000 0.975 43 G CA 0.410 45.537 45.100 0.044 0.000 0.644 43 G HN 0.600 nan 8.290 nan 0.000 0.537 44 D N 0.168 120.603 120.400 0.059 0.000 2.347 44 D HA 0.390 5.037 4.640 0.011 0.000 0.235 44 D C 1.444 177.853 176.300 0.182 0.000 1.149 44 D CA -0.713 53.312 54.000 0.042 0.000 0.850 44 D CB 0.104 40.910 40.800 0.010 0.000 1.061 44 D HN -0.068 nan 8.370 nan 0.000 0.487 45 F N 2.510 122.444 119.950 -0.026 0.000 2.126 45 F HA -0.186 4.348 4.527 0.011 0.000 0.299 45 F C 2.455 178.239 175.800 -0.027 0.000 1.096 45 F CA 0.904 58.886 58.000 -0.029 0.000 1.255 45 F CB -1.092 37.890 39.000 -0.030 0.000 0.997 45 F HN 0.433 nan 8.300 nan 0.000 0.479 46 Q N 0.170 120.071 119.800 0.168 0.000 2.119 46 Q HA -0.145 4.202 4.340 0.011 0.000 0.201 46 Q C 2.427 178.463 176.000 0.060 0.000 0.972 46 Q CA 1.962 57.816 55.803 0.085 0.000 0.847 46 Q CB -0.528 28.239 28.738 0.048 0.000 0.903 46 Q HN 0.212 nan 8.270 nan 0.000 0.433 47 S N -0.674 115.062 115.700 0.059 0.000 2.368 47 S HA -0.213 4.264 4.470 0.011 0.000 0.225 47 S C 1.892 176.521 174.600 0.049 0.000 1.030 47 S CA 1.532 59.758 58.200 0.045 0.000 0.999 47 S CB -0.295 62.929 63.200 0.039 0.000 0.844 47 S HN 0.625 nan 8.310 nan 0.000 0.459 48 Q N -0.174 119.663 119.800 0.060 0.000 2.119 48 Q HA -0.113 4.234 4.340 0.011 0.000 0.201 48 Q C 2.198 178.230 176.000 0.053 0.000 0.972 48 Q CA 1.447 57.282 55.803 0.053 0.000 0.847 48 Q CB -0.240 28.522 28.738 0.039 0.000 0.903 48 Q HN 0.560 nan 8.270 nan 0.000 0.433 49 L N 0.949 122.192 121.223 0.034 0.000 2.017 49 L HA -0.211 4.136 4.340 0.011 0.000 0.208 49 L C 2.323 179.223 176.870 0.051 0.000 1.073 49 L CA 2.125 56.976 54.840 0.018 0.000 0.745 49 L CB -0.738 41.321 42.059 -0.000 0.000 0.894 49 L HN 0.209 nan 8.230 nan 0.000 0.432 50 Q N -0.604 119.219 119.800 0.039 0.000 2.124 50 Q HA -0.196 4.150 4.340 0.011 0.000 0.202 50 Q C 2.092 178.104 176.000 0.020 0.000 0.977 50 Q CA 2.161 57.981 55.803 0.029 0.000 0.850 50 Q CB -0.653 28.097 28.738 0.020 0.000 0.901 50 Q HN 0.572 nan 8.270 nan 0.000 0.429 51 L N -0.456 120.780 121.223 0.021 0.000 1.994 51 L HA -0.085 4.262 4.340 0.011 0.000 0.208 51 L C 2.051 178.888 176.870 -0.055 0.000 1.071 51 L CA 1.929 56.753 54.840 -0.028 0.000 0.745 51 L CB -1.029 41.025 42.059 -0.009 0.000 0.892 51 L HN 0.349 nan 8.230 nan 0.000 0.431 52 F N 0.668 120.551 119.950 -0.112 0.000 2.134 52 F HA -0.190 4.344 4.527 0.012 0.000 0.299 52 F C 2.346 178.081 175.800 -0.109 0.000 1.097 52 F CA 1.982 59.905 58.000 -0.128 0.000 1.264 52 F CB -0.281 38.631 39.000 -0.147 0.000 1.001 52 F HN 0.261 nan 8.300 nan 0.000 0.479 53 E N -0.061 120.238 120.200 0.165 0.000 2.049 53 E HA -0.261 4.096 4.350 0.011 0.000 0.198 53 E C 1.904 178.487 176.600 -0.028 0.000 1.007 53 E CA 1.643 58.093 56.400 0.084 0.000 0.809 53 E CB -0.295 29.437 29.700 0.054 0.000 0.749 53 E HN 0.420 nan 8.360 nan 0.000 0.450 54 D N 0.544 120.911 120.400 -0.055 0.000 2.117 54 D HA -0.138 4.509 4.640 0.011 0.000 0.197 54 D C 2.077 178.303 176.300 -0.124 0.000 0.987 54 D CA 0.833 54.786 54.000 -0.078 0.000 0.829 54 D CB -0.223 40.534 40.800 -0.072 0.000 0.961 54 D HN 0.159 nan 8.370 nan 0.000 0.460 55 L N 0.987 122.076 121.223 -0.223 0.000 2.141 55 L HA -0.129 4.218 4.340 0.011 0.000 0.209 55 L C 2.404 179.188 176.870 -0.143 0.000 1.094 55 L CA 1.142 55.844 54.840 -0.230 0.000 0.763 55 L CB -0.495 41.267 42.059 -0.496 0.000 0.908 55 L HN 0.066 nan 8.230 nan 0.000 0.437 56 S N -0.929 114.625 115.700 -0.243 0.000 2.515 56 S HA -0.062 4.415 4.470 0.011 0.000 0.231 56 S C 1.171 175.733 174.600 -0.064 0.000 0.987 56 S CA 0.575 58.681 58.200 -0.157 0.000 0.936 56 S CB -0.265 62.855 63.200 -0.132 0.000 0.766 56 S HN 0.419 nan 8.310 nan 0.000 0.528 57 N N 1.262 119.924 118.700 -0.062 0.000 2.453 57 N HA 0.308 5.055 4.740 0.011 0.000 0.270 57 N C 0.020 175.489 175.510 -0.068 0.000 1.195 57 N CA -0.123 52.896 53.050 -0.052 0.000 0.902 57 N CB 0.585 39.048 38.487 -0.040 0.000 1.186 57 N HN 0.410 nan 8.380 nan 0.000 0.510 58 K N 0.212 120.560 120.400 -0.088 0.000 2.989 58 K HA 0.252 4.579 4.320 0.011 0.000 0.260 58 K C 0.155 176.623 176.600 -0.220 0.000 0.982 58 K CA -0.416 55.769 56.287 -0.168 0.000 1.553 58 K CB 0.174 32.536 32.500 -0.229 0.000 3.152 58 K HN -0.045 nan 8.250 nan 0.000 0.970 59 N N 0.482 118.942 118.700 -0.400 0.000 2.553 59 N HA 0.153 4.900 4.740 0.011 0.000 0.298 59 N C -1.368 173.928 175.510 -0.358 0.000 1.596 59 N CA -0.036 52.828 53.050 -0.310 0.000 0.910 59 N CB 0.365 38.694 38.487 -0.263 0.000 1.336 59 N HN 0.192 nan 8.380 nan 0.000 0.497 60 Y N 1.512 121.772 120.300 -0.067 0.000 2.327 60 Y HA 0.164 4.722 4.550 0.012 0.000 0.336 60 Y C 1.694 177.545 175.900 -0.081 0.000 1.035 60 Y CA -0.556 57.497 58.100 -0.078 0.000 1.165 60 Y CB 1.260 39.694 38.460 -0.042 0.000 1.181 60 Y HN 0.110 nan 8.280 nan 0.000 0.494 61 K N 1.304 121.703 120.400 -0.001 0.000 2.228 61 K HA 0.239 4.566 4.320 0.011 0.000 0.202 61 K C 0.547 177.268 176.600 0.203 0.000 1.051 61 K CA 0.873 57.174 56.287 0.023 0.000 0.960 61 K CB 0.334 32.772 32.500 -0.103 0.000 0.743 61 K HN 0.726 nan 8.250 nan 0.000 0.458 62 G N 1.106 110.034 108.800 0.213 0.000 2.659 62 G HA2 0.613 4.580 3.960 0.011 0.000 0.296 62 G HA3 0.613 4.580 3.960 0.011 0.000 0.296 62 G C -1.526 173.576 174.900 0.337 0.000 1.369 62 G CA -0.897 44.462 45.100 0.431 0.000 0.937 62 G HN 0.108 nan 8.290 nan 0.000 0.485 63 I N 0.992 121.736 120.570 0.290 0.000 2.499 63 I HA 0.568 4.744 4.170 0.011 0.000 0.288 63 I C 0.258 176.591 176.117 0.359 0.000 1.048 63 I CA -0.889 60.541 61.300 0.216 0.000 1.062 63 I CB 2.212 40.241 38.000 0.048 0.000 1.238 63 I HN 0.632 nan 8.210 nan 0.000 0.426 64 A N 6.518 129.514 122.820 0.292 0.000 2.312 64 A HA 0.937 5.263 4.320 0.011 0.000 0.328 64 A C -0.964 176.840 177.584 0.367 0.000 1.158 64 A CA -0.305 51.890 52.037 0.264 0.000 0.821 64 A CB 0.769 19.846 19.000 0.128 0.000 1.170 64 A HN 0.636 nan 8.150 nan 0.000 0.490 65 F N -0.793 119.291 119.950 0.224 0.000 2.608 65 F HA 0.738 5.272 4.527 0.011 0.000 0.309 65 F C -0.314 175.595 175.800 0.182 0.000 1.103 65 F CA -1.088 57.045 58.000 0.221 0.000 0.954 65 F CB 1.484 40.657 39.000 0.290 0.000 1.267 65 F HN 0.661 nan 8.300 nan 0.000 0.444 66 A N 4.391 127.356 122.820 0.242 0.000 2.394 66 A HA 0.711 5.038 4.320 0.011 0.000 0.333 66 A C -2.871 174.809 177.584 0.161 0.000 1.397 66 A CA -1.768 50.383 52.037 0.191 0.000 0.884 66 A CB -0.074 19.082 19.000 0.260 0.000 1.147 66 A HN 0.511 nan 8.150 nan 0.000 0.505 67 P HA 0.157 nan 4.420 nan 0.000 0.275 67 P C 0.812 178.082 177.300 -0.050 0.000 1.227 67 P CA -0.294 62.856 63.100 0.083 0.000 0.781 67 P CB 1.089 32.846 31.700 0.094 0.000 0.906 68 L N 0.462 121.597 121.223 -0.146 0.000 2.191 68 L HA -0.064 4.282 4.340 0.011 0.000 0.212 68 L C 1.442 178.094 176.870 -0.364 0.000 1.103 68 L CA 1.549 56.272 54.840 -0.195 0.000 0.769 68 L CB -0.298 41.689 42.059 -0.119 0.000 0.908 68 L HN 0.488 nan 8.230 nan 0.000 0.438 69 S N -2.277 113.119 115.700 -0.506 0.000 2.579 69 S HA 0.214 4.691 4.470 0.011 0.000 0.272 69 S C 0.854 175.285 174.600 -0.282 0.000 1.141 69 S CA -0.132 57.773 58.200 -0.492 0.000 0.843 69 S CB 1.672 64.287 63.200 -0.976 0.000 1.122 69 S HN 0.170 nan 8.310 nan 0.000 0.468 70 S N 1.708 117.300 115.700 -0.180 0.000 2.419 70 S HA -0.128 4.349 4.470 0.011 0.000 0.235 70 S C 1.808 176.317 174.600 -0.152 0.000 1.019 70 S CA 1.752 59.871 58.200 -0.135 0.000 0.982 70 S CB -1.020 62.120 63.200 -0.100 0.000 0.789 70 S HN 1.382 nan 8.310 nan 0.000 0.490 71 V N 1.445 121.249 119.914 -0.184 0.000 2.992 71 V HA 0.068 4.195 4.120 0.011 0.000 0.250 71 V C 2.154 178.146 176.094 -0.169 0.000 1.090 71 V CA 0.980 63.194 62.300 -0.144 0.000 1.101 71 V CB -0.941 30.834 31.823 -0.080 0.000 0.743 71 V HN 0.641 nan 8.190 nan 0.000 0.468 72 N N 1.311 119.858 118.700 -0.255 0.000 2.409 72 N HA -0.024 4.723 4.740 0.011 0.000 0.179 72 N C 1.446 176.831 175.510 -0.209 0.000 1.032 72 N CA 1.457 54.380 53.050 -0.211 0.000 0.898 72 N CB -0.204 38.112 38.487 -0.285 0.000 0.971 72 N HN 0.572 nan 8.380 nan 0.000 0.441 73 L N 0.541 121.593 121.223 -0.285 0.000 2.808 73 L HA 0.251 4.598 4.340 0.011 0.000 0.246 73 L C 1.720 178.334 176.870 -0.426 0.000 1.153 73 L CA -0.191 54.383 54.840 -0.442 0.000 0.956 73 L CB 0.527 42.167 42.059 -0.700 0.000 1.270 73 L HN -0.148 nan 8.230 nan 0.000 0.528 74 V N 0.196 119.951 119.914 -0.266 0.000 2.252 74 V HA -0.334 3.793 4.120 0.011 0.000 0.249 74 V C 2.602 178.587 176.094 -0.182 0.000 1.056 74 V CA 1.874 64.051 62.300 -0.205 0.000 1.022 74 V CB -0.309 31.430 31.823 -0.139 0.000 0.641 74 V HN 0.427 nan 8.190 nan 0.000 0.445 75 M N -0.379 119.134 119.600 -0.145 0.000 2.099 75 M HA -0.038 4.449 4.480 0.011 0.000 0.262 75 M C 0.154 176.406 176.300 -0.079 0.000 1.067 75 M CA 1.863 57.108 55.300 -0.091 0.000 1.124 75 M CB -2.307 30.258 32.600 -0.060 0.000 1.353 75 M HN 0.323 nan 8.290 nan 0.000 0.410 76 P HA -0.021 nan 4.420 nan 0.000 0.222 76 P C 1.834 179.141 177.300 0.011 0.000 1.153 76 P CA 1.000 64.094 63.100 -0.009 0.000 0.798 76 P CB -0.047 31.693 31.700 0.067 0.000 0.796 77 V N 1.071 120.826 119.914 -0.265 0.000 2.358 77 V HA -0.197 3.930 4.120 0.011 0.000 0.246 77 V C 2.856 178.968 176.094 0.029 0.000 1.047 77 V CA 2.123 64.306 62.300 -0.196 0.000 1.035 77 V CB -1.616 29.923 31.823 -0.473 0.000 0.658 77 V HN 0.096 nan 8.190 nan 0.000 0.452 78 A N 0.031 122.844 122.820 -0.012 0.000 1.908 78 A HA -0.282 4.045 4.320 0.011 0.000 0.218 78 A C 2.402 180.077 177.584 0.152 0.000 1.181 78 A CA 2.221 54.289 52.037 0.052 0.000 0.627 78 A CB -0.577 18.414 19.000 -0.015 0.000 0.818 78 A HN 0.490 nan 8.150 nan 0.000 0.445 79 R N -0.524 120.039 120.500 0.105 0.000 2.075 79 R HA -0.068 4.279 4.340 0.011 0.000 0.232 79 R C 2.306 178.681 176.300 0.126 0.000 1.126 79 R CA 1.362 57.527 56.100 0.108 0.000 0.963 79 R CB -0.396 29.947 30.300 0.072 0.000 0.858 79 R HN 0.442 nan 8.270 nan 0.000 0.435 80 A N 0.070 122.985 122.820 0.159 0.000 1.933 80 A HA -0.219 4.108 4.320 0.011 0.000 0.218 80 A C 1.906 179.565 177.584 0.126 0.000 1.175 80 A CA 1.340 53.465 52.037 0.146 0.000 0.628 80 A CB -1.027 18.114 19.000 0.235 0.000 0.814 80 A HN 0.739 nan 8.150 nan 0.000 0.444 81 W N 0.855 122.166 121.300 0.018 0.000 2.358 81 W HA -0.157 4.511 4.660 0.013 0.000 0.303 81 W C 1.991 178.489 176.519 -0.036 0.000 1.208 81 W CA 2.059 59.395 57.345 -0.014 0.000 1.274 81 W CB 0.012 29.472 29.460 -0.000 0.000 1.138 81 W HN 0.223 nan 8.180 nan 0.000 0.515 82 K N 0.081 120.600 120.400 0.198 0.000 2.211 82 K HA -0.141 4.186 4.320 0.011 0.000 0.203 82 K C 1.774 178.277 176.600 -0.162 0.000 1.050 82 K CA 1.340 57.637 56.287 0.015 0.000 0.945 82 K CB -0.237 32.361 32.500 0.162 0.000 0.732 82 K HN 0.134 nan 8.250 nan 0.000 0.451 83 K N -0.357 119.974 120.400 -0.115 0.000 2.525 83 K HA 0.002 4.328 4.320 0.011 0.000 0.192 83 K C 0.717 177.196 176.600 -0.202 0.000 1.029 83 K CA 0.544 56.758 56.287 -0.122 0.000 1.029 83 K CB 0.440 32.905 32.500 -0.058 0.000 0.814 83 K HN 0.348 nan 8.250 nan 0.000 0.503 84 G N 1.877 110.466 108.800 -0.352 0.000 2.137 84 G HA2 -0.252 3.715 3.960 0.011 0.000 0.237 84 G HA3 -0.252 3.715 3.960 0.011 0.000 0.237 84 G C 0.055 174.679 174.900 -0.460 0.000 1.002 84 G CA -0.263 44.563 45.100 -0.457 0.000 0.702 84 G HN 0.220 nan 8.290 nan 0.000 0.515 85 I N 0.510 120.904 120.570 -0.294 0.000 2.474 85 I HA 0.306 4.483 4.170 0.011 0.000 0.287 85 I C 0.469 176.470 176.117 -0.194 0.000 1.048 85 I CA -0.940 60.274 61.300 -0.144 0.000 1.383 85 I CB 0.540 38.551 38.000 0.019 0.000 1.412 85 I HN 0.071 nan 8.210 nan 0.000 0.531 86 Y N 6.699 127.079 120.300 0.133 0.000 2.436 86 Y HA 0.363 4.919 4.550 0.011 0.000 0.343 86 Y C -0.070 175.978 175.900 0.245 0.000 1.008 86 Y CA -0.215 57.995 58.100 0.183 0.000 1.241 86 Y CB 0.297 38.869 38.460 0.188 0.000 1.153 86 Y HN 0.321 nan 8.280 nan 0.000 0.521 87 L N 4.559 126.003 121.223 0.368 0.000 2.322 87 L HA 0.669 5.016 4.340 0.011 0.000 0.281 87 L C -0.854 176.227 176.870 0.352 0.000 1.014 87 L CA -0.895 54.197 54.840 0.419 0.000 0.815 87 L CB 1.579 43.922 42.059 0.474 0.000 1.247 87 L HN 0.300 nan 8.230 nan 0.000 0.421 88 V N 2.698 122.780 119.914 0.280 0.000 2.487 88 V HA 0.285 4.412 4.120 0.011 0.000 0.298 88 V C -0.300 175.660 176.094 -0.224 0.000 1.028 88 V CA -0.708 61.650 62.300 0.097 0.000 0.860 88 V CB 1.932 33.806 31.823 0.084 0.000 0.991 88 V HN 0.776 nan 8.190 nan 0.000 0.427 89 N N 4.697 123.221 118.700 -0.293 0.000 2.419 89 N HA 0.568 5.315 4.740 0.011 0.000 0.264 89 N C -1.111 174.352 175.510 -0.078 0.000 1.031 89 N CA -0.572 52.123 53.050 -0.592 0.000 0.951 89 N CB 0.794 39.146 38.487 -0.224 0.000 1.101 89 N HN 0.579 nan 8.380 nan 0.000 0.488 90 L N 2.921 124.065 121.223 -0.131 0.000 2.331 90 L HA 0.315 4.662 4.340 0.011 0.000 0.275 90 L C 0.798 177.783 176.870 0.192 0.000 1.022 90 L CA -0.497 54.371 54.840 0.047 0.000 0.812 90 L CB 1.534 43.640 42.059 0.079 0.000 1.257 90 L HN 0.791 nan 8.230 nan 0.000 0.435 91 D N 1.289 121.792 120.400 0.172 0.000 4.516 91 D HA -0.305 4.342 4.640 0.011 0.000 0.194 91 D C 0.297 176.806 176.300 0.348 0.000 0.740 91 D CA 2.108 56.251 54.000 0.239 0.000 1.703 91 D CB -0.487 40.537 40.800 0.373 0.000 1.032 91 D HN 0.692 nan 8.370 nan 0.000 0.438 92 E N 1.264 121.650 120.200 0.311 0.000 2.200 92 E HA 0.335 4.692 4.350 0.011 0.000 0.283 92 E C -0.632 176.059 176.600 0.151 0.000 1.015 92 E CA -0.471 56.062 56.400 0.223 0.000 0.819 92 E CB 1.005 30.777 29.700 0.120 0.000 1.081 92 E HN 0.333 nan 8.360 nan 0.000 0.397 93 K N 5.284 125.678 120.400 -0.009 0.000 2.379 93 K HA 0.123 4.449 4.320 0.011 0.000 0.284 93 K C 0.202 176.650 176.600 -0.253 0.000 1.044 93 K CA -0.366 55.624 56.287 -0.495 0.000 0.974 93 K CB 0.420 32.505 32.500 -0.693 0.000 0.962 93 K HN 0.700 nan 8.250 nan 0.000 0.474 94 I N 2.723 123.170 120.570 -0.205 0.000 2.993 94 I HA -0.109 4.068 4.170 0.011 0.000 0.286 94 I C 0.386 176.414 176.117 -0.148 0.000 1.215 94 I CA 0.216 61.459 61.300 -0.096 0.000 1.393 94 I CB 0.537 38.556 38.000 0.032 0.000 1.371 94 I HN 0.698 nan 8.210 nan 0.000 0.602 95 D N 7.110 127.437 120.400 -0.121 0.000 2.398 95 D HA 0.004 4.651 4.640 0.011 0.000 0.250 95 D C 0.841 177.071 176.300 -0.117 0.000 1.287 95 D CA -0.031 53.900 54.000 -0.116 0.000 0.992 95 D CB 0.681 41.422 40.800 -0.098 0.000 1.071 95 D HN 0.401 nan 8.370 nan 0.000 0.514 96 M N 2.187 121.708 119.600 -0.131 0.000 2.319 96 M HA -0.086 4.401 4.480 0.011 0.000 0.265 96 M C 1.538 177.771 176.300 -0.112 0.000 1.068 96 M CA 0.854 56.078 55.300 -0.128 0.000 1.118 96 M CB -0.682 31.830 32.600 -0.145 0.000 1.395 96 M HN 0.424 nan 8.290 nan 0.000 0.435 97 D N 0.715 121.056 120.400 -0.099 0.000 2.104 97 D HA -0.205 4.442 4.640 0.011 0.000 0.194 97 D C 1.545 177.795 176.300 -0.084 0.000 0.994 97 D CA 1.686 55.636 54.000 -0.084 0.000 0.830 97 D CB 0.141 40.899 40.800 -0.070 0.000 0.959 97 D HN 0.215 nan 8.370 nan 0.000 0.452 98 N N -0.409 118.241 118.700 -0.084 0.000 2.216 98 N HA -0.070 4.677 4.740 0.011 0.000 0.183 98 N C 1.537 176.991 175.510 -0.094 0.000 1.017 98 N CA 0.390 53.392 53.050 -0.081 0.000 0.861 98 N CB -0.366 38.075 38.487 -0.076 0.000 0.986 98 N HN 0.222 nan 8.380 nan 0.000 0.428 99 L N 1.543 122.701 121.223 -0.108 0.000 2.046 99 L HA -0.097 4.250 4.340 0.011 0.000 0.208 99 L C 2.042 178.823 176.870 -0.148 0.000 1.077 99 L CA 1.768 56.533 54.840 -0.125 0.000 0.747 99 L CB -0.565 41.419 42.059 -0.125 0.000 0.896 99 L HN 0.073 nan 8.230 nan 0.000 0.432 100 K N -0.430 119.883 120.400 -0.144 0.000 2.026 100 K HA -0.224 4.103 4.320 0.011 0.000 0.208 100 K C 2.141 178.664 176.600 -0.128 0.000 1.048 100 K CA 1.738 57.931 56.287 -0.156 0.000 0.929 100 K CB -0.093 32.330 32.500 -0.128 0.000 0.713 100 K HN 0.288 nan 8.250 nan 0.000 0.439 101 K N -0.254 120.088 120.400 -0.098 0.000 2.147 101 K HA -0.084 4.243 4.320 0.011 0.000 0.205 101 K C 1.821 178.377 176.600 -0.073 0.000 1.049 101 K CA 1.153 57.395 56.287 -0.076 0.000 0.936 101 K CB -0.019 32.444 32.500 -0.061 0.000 0.722 101 K HN 0.222 nan 8.250 nan 0.000 0.446 102 A N 0.226 122.997 122.820 -0.083 0.000 2.208 102 A HA 0.185 4.512 4.320 0.011 0.000 0.209 102 A C 1.232 178.774 177.584 -0.070 0.000 1.161 102 A CA 0.767 52.764 52.037 -0.068 0.000 0.782 102 A CB -0.181 18.777 19.000 -0.069 0.000 0.816 102 A HN 0.383 nan 8.150 nan 0.000 0.477 103 G N -2.126 106.604 108.800 -0.117 0.000 2.142 103 G HA2 0.134 4.101 3.960 0.011 0.000 0.225 103 G HA3 0.134 4.101 3.960 0.011 0.000 0.225 103 G C 0.471 175.207 174.900 -0.273 0.000 1.015 103 G CA 0.249 45.261 45.100 -0.147 0.000 0.716 103 G HN 1.448 nan 8.290 nan 0.000 0.508 104 G N -1.093 107.487 108.800 -0.367 0.000 3.015 104 G HA2 0.777 4.744 3.960 0.011 0.000 0.281 104 G HA3 0.777 4.744 3.960 0.011 0.000 0.281 104 G C -0.929 173.550 174.900 -0.701 0.000 1.386 104 G CA -0.120 44.642 45.100 -0.563 0.000 0.959 104 G HN 0.711 nan 8.290 nan 0.000 0.522 105 N N -2.153 116.112 118.700 -0.725 0.000 3.046 105 N HA 0.563 5.310 4.740 0.011 0.000 0.243 105 N C -1.071 174.422 175.510 -0.029 0.000 1.452 105 N CA -0.088 52.723 53.050 -0.399 0.000 0.882 105 N CB 1.945 40.139 38.487 -0.488 0.000 1.425 105 N HN 0.926 nan 8.380 nan 0.000 0.517 106 V N -0.726 119.241 119.914 0.089 0.000 2.960 106 V HA 0.666 4.793 4.120 0.011 0.000 0.315 106 V C 0.865 177.092 176.094 0.221 0.000 1.087 106 V CA -0.490 61.946 62.300 0.225 0.000 0.982 106 V CB 1.978 33.942 31.823 0.235 0.000 1.039 106 V HN 0.635 nan 8.190 nan 0.000 0.437 107 E N 1.593 121.949 120.200 0.260 0.000 2.106 107 E HA 0.235 4.592 4.350 0.011 0.000 0.192 107 E C 0.724 177.438 176.600 0.189 0.000 0.984 107 E CA 1.627 58.169 56.400 0.237 0.000 0.806 107 E CB 0.247 30.107 29.700 0.266 0.000 0.750 107 E HN 1.106 nan 8.360 nan 0.000 0.458 108 A N 0.038 122.971 122.820 0.187 0.000 2.608 108 A HA 0.526 4.853 4.320 0.011 0.000 0.292 108 A C -1.862 175.869 177.584 0.245 0.000 1.066 108 A CA -0.710 51.441 52.037 0.189 0.000 0.676 108 A CB 1.115 20.196 19.000 0.136 0.000 1.277 108 A HN 0.039 nan 8.150 nan 0.000 0.413 109 F N 1.335 121.345 119.950 0.100 0.000 2.529 109 F HA 0.705 5.237 4.527 0.009 0.000 0.320 109 F C -1.316 174.558 175.800 0.123 0.000 1.118 109 F CA -1.202 56.855 58.000 0.094 0.000 0.915 109 F CB 2.055 41.132 39.000 0.129 0.000 1.161 109 F HN 0.399 nan 8.300 nan 0.000 0.445 110 V N 5.900 125.593 119.914 -0.368 0.000 2.483 110 V HA 0.706 4.832 4.120 0.011 0.000 0.297 110 V C -0.231 175.522 176.094 -0.567 0.000 1.027 110 V CA -0.219 61.835 62.300 -0.410 0.000 0.855 110 V CB 1.255 32.966 31.823 -0.187 0.000 0.995 110 V HN 1.007 nan 8.190 nan 0.000 0.424 111 T N 2.826 117.040 114.554 -0.566 0.000 2.612 111 T HA 0.546 4.903 4.350 0.011 0.000 0.296 111 T C -0.827 173.731 174.700 -0.238 0.000 1.148 111 T CA -0.102 61.771 62.100 -0.377 0.000 1.077 111 T CB 2.152 70.747 68.868 -0.456 0.000 1.591 111 T HN 0.581 nan 8.240 nan 0.000 0.479 112 T N 1.915 116.394 114.554 -0.125 0.000 2.887 112 T HA 0.477 4.834 4.350 0.011 0.000 0.288 112 T C -1.439 173.237 174.700 -0.041 0.000 1.021 112 T CA -0.538 61.511 62.100 -0.086 0.000 1.000 112 T CB 1.474 70.319 68.868 -0.038 0.000 1.034 112 T HN 0.576 nan 8.240 nan 0.000 0.467 113 D N 1.793 122.165 120.400 -0.047 0.000 2.352 113 D HA 0.133 4.779 4.640 0.011 0.000 0.245 113 D C 0.957 177.266 176.300 0.015 0.000 1.224 113 D CA -0.177 53.819 54.000 -0.006 0.000 0.879 113 D CB 0.362 41.143 40.800 -0.032 0.000 1.057 113 D HN 0.265 nan 8.370 nan 0.000 0.491 114 N N 2.885 121.613 118.700 0.047 0.000 2.289 114 N HA -0.113 4.634 4.740 0.011 0.000 0.184 114 N C 1.707 177.246 175.510 0.049 0.000 1.016 114 N CA 0.551 53.637 53.050 0.060 0.000 0.872 114 N CB 0.282 38.822 38.487 0.089 0.000 0.973 114 N HN 0.307 nan 8.380 nan 0.000 0.433 115 V N 1.566 121.502 119.914 0.037 0.000 2.295 115 V HA -0.201 3.925 4.120 0.011 0.000 0.246 115 V C 2.498 178.577 176.094 -0.025 0.000 1.049 115 V CA 1.834 64.141 62.300 0.012 0.000 1.024 115 V CB -0.968 30.864 31.823 0.016 0.000 0.648 115 V HN 0.260 nan 8.190 nan 0.000 0.447 116 A N -0.292 122.513 122.820 -0.025 0.000 1.933 116 A HA -0.155 4.172 4.320 0.011 0.000 0.218 116 A C 2.406 179.956 177.584 -0.058 0.000 1.175 116 A CA 2.010 54.018 52.037 -0.047 0.000 0.628 116 A CB -0.667 18.307 19.000 -0.043 0.000 0.814 116 A HN 0.335 nan 8.150 nan 0.000 0.444 117 V N -0.182 119.714 119.914 -0.030 0.000 2.295 117 V HA -0.199 3.928 4.120 0.011 0.000 0.246 117 V C 2.825 178.873 176.094 -0.076 0.000 1.049 117 V CA 2.093 64.384 62.300 -0.016 0.000 1.024 117 V CB -1.376 30.472 31.823 0.042 0.000 0.648 117 V HN 0.610 nan 8.190 nan 0.000 0.447 118 G N -0.649 108.096 108.800 -0.090 0.000 2.422 118 G HA2 -0.192 3.775 3.960 0.011 0.000 0.218 118 G HA3 -0.192 3.775 3.960 0.011 0.000 0.218 118 G C 1.760 176.392 174.900 -0.446 0.000 1.146 118 G CA 0.984 45.906 45.100 -0.297 0.000 0.769 118 G HN 0.613 nan 8.290 nan 0.000 0.547 119 A N 0.669 123.328 122.820 -0.269 0.000 1.933 119 A HA -0.026 4.301 4.320 0.011 0.000 0.218 119 A C 2.194 179.631 177.584 -0.245 0.000 1.175 119 A CA 2.158 54.037 52.037 -0.263 0.000 0.628 119 A CB -0.375 18.530 19.000 -0.158 0.000 0.814 119 A HN 0.426 nan 8.150 nan 0.000 0.444 120 K N -0.658 119.632 120.400 -0.184 0.000 2.097 120 K HA -0.044 4.283 4.320 0.011 0.000 0.205 120 K C 1.999 178.534 176.600 -0.108 0.000 1.050 120 K CA 1.263 57.484 56.287 -0.111 0.000 0.938 120 K CB -0.492 31.968 32.500 -0.066 0.000 0.718 120 K HN 0.355 nan 8.250 nan 0.000 0.442 121 G N 0.313 108.974 108.800 -0.232 0.000 2.402 121 G HA2 -0.239 3.728 3.960 0.011 0.000 0.216 121 G HA3 -0.239 3.728 3.960 0.011 0.000 0.216 121 G C 1.569 176.355 174.900 -0.189 0.000 1.162 121 G CA 0.802 45.779 45.100 -0.205 0.000 0.777 121 G HN 0.415 nan 8.290 nan 0.000 0.539 122 A N 0.688 123.209 122.820 -0.499 0.000 1.933 122 A HA 0.043 4.370 4.320 0.011 0.000 0.218 122 A C 2.683 180.132 177.584 -0.224 0.000 1.175 122 A CA 2.193 53.863 52.037 -0.612 0.000 0.628 122 A CB -0.524 17.700 19.000 -1.293 0.000 0.814 122 A HN 0.301 nan 8.150 nan 0.000 0.444 123 S N -1.134 114.472 115.700 -0.158 0.000 2.383 123 S HA -0.101 4.376 4.470 0.011 0.000 0.227 123 S C 1.613 176.235 174.600 0.037 0.000 1.026 123 S CA 1.280 59.450 58.200 -0.050 0.000 0.981 123 S CB -0.489 62.684 63.200 -0.046 0.000 0.818 123 S HN 0.647 nan 8.310 nan 0.000 0.472 124 F N 2.336 122.263 119.950 -0.039 0.000 2.095 124 F HA -0.106 4.427 4.527 0.010 0.000 0.298 124 F C 1.804 177.630 175.800 0.044 0.000 1.104 124 F CA 1.231 59.234 58.000 0.006 0.000 1.232 124 F CB -0.409 38.601 39.000 0.016 0.000 0.987 124 F HN 0.114 nan 8.300 nan 0.000 0.475 125 I N 0.021 120.632 120.570 0.069 0.000 2.179 125 I HA -0.315 3.862 4.170 0.011 0.000 0.242 125 I C 2.410 178.517 176.117 -0.015 0.000 1.088 125 I CA 1.538 62.860 61.300 0.038 0.000 1.357 125 I CB -0.485 37.704 38.000 0.316 0.000 1.051 125 I HN 0.137 nan 8.210 nan 0.000 0.409 126 I N 0.722 121.334 120.570 0.069 0.000 2.163 126 I HA -0.339 3.838 4.170 0.011 0.000 0.243 126 I C 2.048 178.140 176.117 -0.041 0.000 1.085 126 I CA 1.502 62.831 61.300 0.050 0.000 1.347 126 I CB -0.477 37.567 38.000 0.073 0.000 1.044 126 I HN 0.254 nan 8.210 nan 0.000 0.408 127 D N 0.677 121.022 120.400 -0.092 0.000 2.117 127 D HA -0.138 4.508 4.640 0.011 0.000 0.198 127 D C 2.190 178.391 176.300 -0.165 0.000 0.982 127 D CA 1.018 54.951 54.000 -0.112 0.000 0.828 127 D CB -0.200 40.533 40.800 -0.112 0.000 0.967 127 D HN 0.204 nan 8.370 nan 0.000 0.464 128 K N 0.395 120.619 120.400 -0.293 0.000 2.103 128 K HA 0.043 4.370 4.320 0.011 0.000 0.204 128 K C 2.291 178.796 176.600 -0.159 0.000 1.052 128 K CA 0.239 56.346 56.287 -0.299 0.000 0.945 128 K CB -0.285 31.899 32.500 -0.526 0.000 0.722 128 K HN 0.255 nan 8.250 nan 0.000 0.443 129 L N 0.198 121.349 121.223 -0.119 0.000 2.217 129 L HA -0.046 4.301 4.340 0.011 0.000 0.211 129 L C 1.329 178.168 176.870 -0.050 0.000 1.107 129 L CA 0.616 55.416 54.840 -0.067 0.000 0.783 129 L CB -0.900 41.132 42.059 -0.045 0.000 0.919 129 L HN 0.316 nan 8.230 nan 0.000 0.442 130 G N -0.077 108.692 108.800 -0.051 0.000 2.641 130 G HA2 -0.366 3.601 3.960 0.011 0.000 0.254 130 G HA3 -0.366 3.601 3.960 0.011 0.000 0.254 130 G C 0.811 175.697 174.900 -0.023 0.000 1.315 130 G CA 0.164 45.242 45.100 -0.036 0.000 0.907 130 G HN 0.308 nan 8.290 nan 0.000 0.572 131 A N -1.474 121.335 122.820 -0.019 0.000 2.019 131 A HA 0.076 4.403 4.320 0.011 0.000 0.219 131 A C 2.084 179.660 177.584 -0.014 0.000 1.164 131 A CA 2.366 54.395 52.037 -0.014 0.000 0.644 131 A CB -0.339 18.654 19.000 -0.012 0.000 0.805 131 A HN 0.654 nan 8.150 nan 0.000 0.449 132 E N -0.634 119.556 120.200 -0.017 0.000 2.358 132 E HA 0.160 4.517 4.350 0.011 0.000 0.195 132 E C 1.607 178.194 176.600 -0.021 0.000 1.010 132 E CA 0.648 57.037 56.400 -0.018 0.000 0.856 132 E CB -0.622 29.068 29.700 -0.018 0.000 0.795 132 E HN 0.640 nan 8.360 nan 0.000 0.504 133 G N 0.925 109.711 108.800 -0.023 0.000 2.611 133 G HA2 -0.166 3.801 3.960 0.011 0.000 0.301 133 G HA3 -0.166 3.801 3.960 0.011 0.000 0.301 133 G C 0.559 175.436 174.900 -0.039 0.000 1.233 133 G CA 0.538 45.621 45.100 -0.028 0.000 0.993 133 G HN 0.915 nan 8.290 nan 0.000 0.553 134 G N -2.098 106.671 108.800 -0.052 0.000 2.359 134 G HA2 0.468 4.435 3.960 0.011 0.000 0.303 134 G HA3 0.468 4.435 3.960 0.011 0.000 0.303 134 G C -0.824 174.021 174.900 -0.092 0.000 1.293 134 G CA 0.333 45.397 45.100 -0.060 0.000 0.964 134 G HN 1.086 nan 8.290 nan 0.000 0.531 135 E N -0.505 119.644 120.200 -0.084 0.000 2.289 135 E HA 0.485 4.842 4.350 0.011 0.000 0.278 135 E C 0.400 176.921 176.600 -0.133 0.000 1.032 135 E CA -0.315 56.023 56.400 -0.102 0.000 0.854 135 E CB 1.976 31.635 29.700 -0.068 0.000 1.046 135 E HN 1.076 nan 8.360 nan 0.000 0.409 136 V N -0.939 118.853 119.914 -0.204 0.000 3.102 136 V HA 0.952 5.078 4.120 0.011 0.000 0.312 136 V C -0.835 175.155 176.094 -0.174 0.000 1.135 136 V CA -0.884 61.273 62.300 -0.237 0.000 1.022 136 V CB 1.798 33.307 31.823 -0.524 0.000 1.056 136 V HN 0.710 nan 8.190 nan 0.000 0.436 137 A N 2.251 125.025 122.820 -0.077 0.000 2.469 137 A HA 0.957 5.284 4.320 0.011 0.000 0.299 137 A C -1.050 176.593 177.584 0.100 0.000 1.098 137 A CA -0.833 51.201 52.037 -0.004 0.000 0.737 137 A CB 1.711 20.711 19.000 0.001 0.000 1.312 137 A HN 0.995 nan 8.150 nan 0.000 0.414 138 I N 1.743 122.382 120.570 0.115 0.000 2.436 138 I HA 0.322 4.499 4.170 0.011 0.000 0.289 138 I C -0.969 175.175 176.117 0.046 0.000 1.010 138 I CA -0.539 60.857 61.300 0.160 0.000 1.098 138 I CB 1.768 39.914 38.000 0.244 0.000 1.266 138 I HN 0.378 nan 8.210 nan 0.000 0.434 139 I N 5.967 126.527 120.570 -0.017 0.000 2.306 139 I HA 0.284 4.461 4.170 0.011 0.000 0.288 139 I C 0.409 176.447 176.117 -0.133 0.000 1.036 139 I CA -0.350 60.904 61.300 -0.076 0.000 1.221 139 I CB 0.528 38.478 38.000 -0.083 0.000 1.385 139 I HN 0.622 nan 8.210 nan 0.000 0.472 140 E N 3.501 123.615 120.200 -0.143 0.000 2.349 140 E HA 0.451 4.807 4.350 0.011 0.000 0.262 140 E C 0.747 177.070 176.600 -0.462 0.000 1.088 140 E CA -0.509 55.759 56.400 -0.220 0.000 0.899 140 E CB 1.099 30.705 29.700 -0.157 0.000 1.044 140 E HN 0.696 nan 8.360 nan 0.000 0.420 141 G N 0.876 109.206 108.800 -0.783 0.000 2.525 141 G HA2 0.034 4.000 3.960 0.011 0.000 0.276 141 G HA3 0.034 4.000 3.960 0.011 0.000 0.276 141 G C -0.409 173.886 174.900 -1.009 0.000 1.388 141 G CA -0.487 43.584 45.100 -1.716 0.000 1.050 141 G HN 0.400 nan 8.290 nan 0.000 0.520 142 K N 0.048 119.804 120.400 -1.073 0.000 2.412 142 K HA 0.415 4.742 4.320 0.011 0.000 0.281 142 K C 0.637 177.156 176.600 -0.136 0.000 1.027 142 K CA -0.149 55.932 56.287 -0.344 0.000 0.989 142 K CB 0.282 32.747 32.500 -0.058 0.000 0.935 142 K HN 0.527 nan 8.250 nan 0.000 0.475 143 A N 3.242 126.008 122.820 -0.091 0.000 2.531 143 A HA 0.333 4.660 4.320 0.011 0.000 0.236 143 A C 1.266 178.862 177.584 0.020 0.000 1.062 143 A CA 0.708 52.725 52.037 -0.034 0.000 0.760 143 A CB -0.512 18.471 19.000 -0.029 0.000 0.995 143 A HN 1.148 nan 8.150 nan 0.000 0.501 144 G N 1.328 110.149 108.800 0.036 0.000 2.205 144 G HA2 -0.290 3.676 3.960 0.011 0.000 0.261 144 G HA3 -0.290 3.676 3.960 0.011 0.000 0.261 144 G C 0.441 175.397 174.900 0.095 0.000 0.980 144 G CA 0.371 45.506 45.100 0.058 0.000 0.632 144 G HN 1.152 nan 8.290 nan 0.000 0.533 145 N N 1.089 119.876 118.700 0.146 0.000 2.475 145 N HA 0.411 5.158 4.740 0.011 0.000 0.267 145 N C 1.651 177.272 175.510 0.185 0.000 1.169 145 N CA 0.789 53.970 53.050 0.218 0.000 0.947 145 N CB 1.054 39.806 38.487 0.441 0.000 1.061 145 N HN 0.467 nan 8.380 nan 0.000 0.466 146 A N 3.791 126.694 122.820 0.138 0.000 1.883 146 A HA -0.148 4.179 4.320 0.011 0.000 0.217 146 A C 2.257 179.921 177.584 0.134 0.000 1.186 146 A CA 1.787 53.892 52.037 0.113 0.000 0.624 146 A CB -0.620 18.431 19.000 0.085 0.000 0.822 146 A HN 0.753 nan 8.150 nan 0.000 0.444 147 S N -0.532 115.257 115.700 0.148 0.000 2.368 147 S HA -0.037 4.440 4.470 0.011 0.000 0.224 147 S C 2.053 176.793 174.600 0.233 0.000 1.029 147 S CA 1.102 59.394 58.200 0.153 0.000 0.988 147 S CB -0.616 62.642 63.200 0.096 0.000 0.838 147 S HN 0.774 nan 8.310 nan 0.000 0.462 148 G N 1.627 110.644 108.800 0.362 0.000 2.402 148 G HA2 -0.141 3.826 3.960 0.011 0.000 0.216 148 G HA3 -0.141 3.826 3.960 0.011 0.000 0.216 148 G C 1.312 176.328 174.900 0.193 0.000 1.162 148 G CA 0.415 45.758 45.100 0.405 0.000 0.777 148 G HN 0.366 nan 8.290 nan 0.000 0.539 149 E N 0.933 121.223 120.200 0.149 0.000 2.150 149 E HA -0.037 4.320 4.350 0.011 0.000 0.193 149 E C 2.887 179.545 176.600 0.096 0.000 0.985 149 E CA 0.900 57.358 56.400 0.096 0.000 0.814 149 E CB -0.344 29.402 29.700 0.076 0.000 0.752 149 E HN 0.371 nan 8.360 nan 0.000 0.466 150 A N 1.638 124.523 122.820 0.109 0.000 1.877 150 A HA -0.184 4.142 4.320 0.011 0.000 0.216 150 A C 2.203 179.842 177.584 0.092 0.000 1.186 150 A CA 1.371 53.462 52.037 0.091 0.000 0.620 150 A CB -0.441 18.615 19.000 0.094 0.000 0.822 150 A HN 0.104 nan 8.150 nan 0.000 0.443 151 R N -0.997 119.585 120.500 0.136 0.000 2.091 151 R HA -0.125 4.222 4.340 0.011 0.000 0.238 151 R C 2.548 178.948 176.300 0.166 0.000 1.136 151 R CA 1.577 57.779 56.100 0.169 0.000 0.959 151 R CB -0.322 30.148 30.300 0.284 0.000 0.856 151 R HN 0.569 nan 8.270 nan 0.000 0.437 152 R N 0.734 121.329 120.500 0.158 0.000 2.073 152 R HA -0.115 4.232 4.340 0.011 0.000 0.234 152 R C 1.733 178.082 176.300 0.081 0.000 1.134 152 R CA 1.572 57.754 56.100 0.137 0.000 0.952 152 R CB -0.131 30.225 30.300 0.093 0.000 0.850 152 R HN 0.197 nan 8.270 nan 0.000 0.433 153 N N -0.025 118.710 118.700 0.059 0.000 2.069 153 N HA -0.128 4.619 4.740 0.011 0.000 0.191 153 N C 1.714 177.223 175.510 -0.003 0.000 1.031 153 N CA 1.664 54.734 53.050 0.033 0.000 0.852 153 N CB -0.706 37.802 38.487 0.035 0.000 1.018 153 N HN 0.419 nan 8.380 nan 0.000 0.423 154 G N 0.309 109.096 108.800 -0.022 0.000 2.422 154 G HA2 -0.131 3.836 3.960 0.011 0.000 0.218 154 G HA3 -0.131 3.836 3.960 0.011 0.000 0.218 154 G C 1.642 176.435 174.900 -0.179 0.000 1.146 154 G CA 1.124 46.176 45.100 -0.080 0.000 0.769 154 G HN 0.460 nan 8.290 nan 0.000 0.547 155 A N 0.292 122.977 122.820 -0.224 0.000 1.898 155 A HA 0.030 4.357 4.320 0.011 0.000 0.216 155 A C 2.532 179.917 177.584 -0.331 0.000 1.181 155 A CA 2.346 54.114 52.037 -0.449 0.000 0.620 155 A CB -0.860 17.902 19.000 -0.396 0.000 0.819 155 A HN 0.279 nan 8.150 nan 0.000 0.442 156 T N 0.125 114.656 114.554 -0.039 0.000 2.746 156 T HA -0.110 4.246 4.350 0.011 0.000 0.267 156 T C 1.798 176.532 174.700 0.057 0.000 1.039 156 T CA 1.471 63.634 62.100 0.104 0.000 1.142 156 T CB -0.220 68.710 68.868 0.104 0.000 0.866 156 T HN 0.467 nan 8.240 nan 0.000 0.444 157 E N 1.308 121.502 120.200 -0.010 0.000 2.106 157 E HA -0.017 4.340 4.350 0.011 0.000 0.192 157 E C 2.577 179.157 176.600 -0.032 0.000 0.984 157 E CA 1.088 57.482 56.400 -0.010 0.000 0.806 157 E CB -0.496 29.193 29.700 -0.018 0.000 0.750 157 E HN 0.515 nan 8.360 nan 0.000 0.458 158 A N 0.850 123.596 122.820 -0.123 0.000 1.902 158 A HA -0.151 4.176 4.320 0.011 0.000 0.217 158 A C 1.999 179.545 177.584 -0.063 0.000 1.181 158 A CA 1.119 53.063 52.037 -0.155 0.000 0.623 158 A CB -0.740 18.083 19.000 -0.296 0.000 0.818 158 A HN 0.123 nan 8.150 nan 0.000 0.443 159 F N 0.246 120.183 119.950 -0.021 0.000 2.171 159 F HA -0.096 4.436 4.527 0.009 0.000 0.300 159 F C 2.186 177.981 175.800 -0.008 0.000 1.090 159 F CA 1.653 59.645 58.000 -0.013 0.000 1.293 159 F CB -0.568 38.431 39.000 -0.003 0.000 1.013 159 F HN 0.173 nan 8.300 nan 0.000 0.486 160 K N 1.120 121.627 120.400 0.178 0.000 2.147 160 K HA -0.158 4.169 4.320 0.011 0.000 0.205 160 K C 1.637 178.277 176.600 0.065 0.000 1.049 160 K CA 1.485 57.831 56.287 0.099 0.000 0.936 160 K CB -0.285 32.255 32.500 0.068 0.000 0.722 160 K HN 0.139 nan 8.250 nan 0.000 0.446 161 K N -0.341 120.091 120.400 0.053 0.000 2.439 161 K HA 0.081 4.408 4.320 0.011 0.000 0.197 161 K C -0.014 176.608 176.600 0.037 0.000 1.041 161 K CA 0.642 56.948 56.287 0.032 0.000 0.970 161 K CB 0.200 32.708 32.500 0.013 0.000 0.773 161 K HN 0.119 nan 8.250 nan 0.000 0.479 162 A N 1.210 124.068 122.820 0.062 0.000 2.444 162 A HA 0.150 4.477 4.320 0.011 0.000 0.332 162 A C 1.092 178.703 177.584 0.046 0.000 1.430 162 A CA -0.338 51.733 52.037 0.058 0.000 0.975 162 A CB 0.759 19.812 19.000 0.089 0.000 1.147 162 A HN 0.085 nan 8.150 nan 0.000 0.524 163 S N 1.706 117.421 115.700 0.026 0.000 2.392 163 S HA -0.243 4.234 4.470 0.011 0.000 0.232 163 S C 2.086 176.690 174.600 0.006 0.000 1.041 163 S CA 2.221 60.430 58.200 0.015 0.000 1.026 163 S CB -0.242 62.963 63.200 0.009 0.000 0.845 163 S HN 0.858 nan 8.310 nan 0.000 0.465 164 Q N 0.137 119.940 119.800 0.005 0.000 2.436 164 Q HA 0.029 4.376 4.340 0.011 0.000 0.209 164 Q C 0.374 176.362 176.000 -0.020 0.000 0.965 164 Q CA 0.464 56.263 55.803 -0.007 0.000 0.910 164 Q CB -0.359 28.375 28.738 -0.006 0.000 0.980 164 Q HN 0.466 nan 8.270 nan 0.000 0.491 165 I N 1.939 122.499 120.570 -0.016 0.000 2.396 165 I HA 0.290 4.467 4.170 0.011 0.000 0.292 165 I C -0.014 176.054 176.117 -0.081 0.000 0.999 165 I CA -0.465 60.795 61.300 -0.067 0.000 1.310 165 I CB 1.341 39.309 38.000 -0.054 0.000 1.404 165 I HN 0.019 nan 8.210 nan 0.000 0.496 166 K N 5.957 126.285 120.400 -0.120 0.000 2.425 166 K HA 0.340 4.666 4.320 0.011 0.000 0.259 166 K C -1.035 175.473 176.600 -0.154 0.000 0.978 166 K CA -0.796 55.430 56.287 -0.102 0.000 0.883 166 K CB 1.266 33.723 32.500 -0.071 0.000 1.110 166 K HN 0.358 nan 8.250 nan 0.000 0.436 167 L N 6.881 128.022 121.223 -0.136 0.000 2.363 167 L HA 0.100 4.447 4.340 0.011 0.000 0.286 167 L C 0.523 177.349 176.870 -0.074 0.000 1.106 167 L CA 0.277 55.034 54.840 -0.139 0.000 0.859 167 L CB 0.984 43.006 42.059 -0.063 0.000 1.223 167 L HN 0.578 nan 8.230 nan 0.000 0.446 168 V N 2.315 122.183 119.914 -0.077 0.000 3.590 168 V HA 0.693 4.820 4.120 0.011 0.000 0.265 168 V C 0.637 176.713 176.094 -0.030 0.000 1.239 168 V CA 0.584 62.856 62.300 -0.047 0.000 1.117 168 V CB -0.553 31.242 31.823 -0.047 0.000 0.818 168 V HN 0.850 nan 8.190 nan 0.000 0.451 169 A N -0.561 122.244 122.820 -0.025 0.000 2.540 169 A HA 0.773 5.100 4.320 0.011 0.000 0.297 169 A C -0.612 176.975 177.584 0.005 0.000 1.056 169 A CA 0.188 52.218 52.037 -0.011 0.000 0.700 169 A CB 1.732 20.724 19.000 -0.013 0.000 1.280 169 A HN 0.481 nan 8.150 nan 0.000 0.398 170 S N 1.370 117.075 115.700 0.009 0.000 2.737 170 S HA 0.598 5.074 4.470 0.011 0.000 0.269 170 S C -1.271 173.328 174.600 -0.003 0.000 1.150 170 S CA -0.185 58.028 58.200 0.022 0.000 1.077 170 S CB 0.606 63.833 63.200 0.045 0.000 1.075 170 S HN 0.718 nan 8.310 nan 0.000 0.476 171 Q N 3.779 123.567 119.800 -0.020 0.000 2.345 171 Q HA 0.483 4.830 4.340 0.011 0.000 0.275 171 Q C -2.832 173.123 176.000 -0.074 0.000 1.063 171 Q CA -2.236 53.543 55.803 -0.040 0.000 0.819 171 Q CB 3.059 31.777 28.738 -0.034 0.000 1.356 171 Q HN 0.395 nan 8.270 nan 0.000 0.418 172 P HA 0.184 nan 4.420 nan 0.000 0.279 172 P C -0.959 176.256 177.300 -0.142 0.000 1.239 172 P CA -0.056 62.953 63.100 -0.152 0.000 0.789 172 P CB 1.351 32.962 31.700 -0.149 0.000 0.933 173 A N 1.867 124.572 122.820 -0.191 0.000 2.603 173 A HA 0.266 4.593 4.320 0.011 0.000 0.277 173 A C 0.172 177.657 177.584 -0.166 0.000 1.158 173 A CA -0.118 51.837 52.037 -0.138 0.000 0.962 173 A CB -0.473 18.469 19.000 -0.096 0.000 1.189 173 A HN 0.451 nan 8.150 nan 0.000 0.552 174 D N -1.758 118.460 120.400 -0.303 0.000 2.837 174 D HA -0.238 4.409 4.640 0.011 0.000 0.230 174 D C 0.030 176.266 176.300 -0.107 0.000 1.152 174 D CA 1.661 55.489 54.000 -0.286 0.000 0.736 174 D CB -2.380 38.363 40.800 -0.095 0.000 1.084 174 D HN 0.863 nan 8.370 nan 0.000 0.429 175 W N -1.773 119.522 121.300 -0.009 0.000 3.520 175 W HA -0.259 4.407 4.660 0.010 0.000 0.305 175 W C 0.421 176.933 176.519 -0.012 0.000 1.150 175 W CA 0.437 57.775 57.345 -0.012 0.000 0.656 175 W CB -1.485 27.972 29.460 -0.005 0.000 2.198 175 W HN 0.267 nan 8.180 nan 0.000 1.417 176 D N 0.391 120.874 120.400 0.137 0.000 2.278 176 D HA 0.250 4.897 4.640 0.011 0.000 0.245 176 D C 1.207 177.537 176.300 0.051 0.000 1.052 176 D CA -0.520 53.534 54.000 0.089 0.000 0.834 176 D CB 1.160 41.995 40.800 0.058 0.000 1.194 176 D HN 0.094 nan 8.370 nan 0.000 0.481 177 R N 3.462 123.991 120.500 0.047 0.000 2.075 177 R HA -0.064 4.283 4.340 0.011 0.000 0.232 177 R C 1.933 178.243 176.300 0.017 0.000 1.126 177 R CA 1.093 57.212 56.100 0.030 0.000 0.963 177 R CB 0.060 30.378 30.300 0.029 0.000 0.858 177 R HN 0.574 nan 8.270 nan 0.000 0.435 178 I N 0.667 121.247 120.570 0.017 0.000 2.252 178 I HA -0.251 3.925 4.170 0.011 0.000 0.245 178 I C 2.547 178.667 176.117 0.004 0.000 1.102 178 I CA 1.232 62.538 61.300 0.010 0.000 1.385 178 I CB -0.241 37.765 38.000 0.011 0.000 1.064 178 I HN 0.224 nan 8.210 nan 0.000 0.414 179 K N 1.214 121.616 120.400 0.003 0.000 2.097 179 K HA -0.161 4.165 4.320 0.011 0.000 0.205 179 K C 2.192 178.782 176.600 -0.016 0.000 1.050 179 K CA 1.365 57.647 56.287 -0.008 0.000 0.938 179 K CB -0.057 32.434 32.500 -0.014 0.000 0.718 179 K HN 0.287 nan 8.250 nan 0.000 0.442 180 A N 1.266 124.077 122.820 -0.013 0.000 1.902 180 A HA -0.149 4.178 4.320 0.011 0.000 0.217 180 A C 2.008 179.584 177.584 -0.013 0.000 1.181 180 A CA 1.263 53.288 52.037 -0.020 0.000 0.623 180 A CB -0.596 18.394 19.000 -0.016 0.000 0.818 180 A HN 0.386 nan 8.150 nan 0.000 0.443 181 L N 0.432 121.652 121.223 -0.005 0.000 2.012 181 L HA -0.206 4.141 4.340 0.011 0.000 0.210 181 L C 1.833 178.699 176.870 -0.005 0.000 1.073 181 L CA 2.901 57.740 54.840 -0.003 0.000 0.748 181 L CB -0.866 41.194 42.059 0.001 0.000 0.891 181 L HN 0.507 nan 8.230 nan 0.000 0.431 182 D N -1.513 118.883 120.400 -0.007 0.000 2.097 182 D HA -0.170 4.477 4.640 0.011 0.000 0.197 182 D C 2.109 178.402 176.300 -0.012 0.000 0.984 182 D CA 1.475 55.471 54.000 -0.008 0.000 0.826 182 D CB 0.088 40.883 40.800 -0.008 0.000 0.973 182 D HN 0.211 nan 8.370 nan 0.000 0.460 183 V N 0.670 120.574 119.914 -0.017 0.000 2.295 183 V HA -0.211 3.916 4.120 0.011 0.000 0.246 183 V C 2.462 178.546 176.094 -0.017 0.000 1.049 183 V CA 1.797 64.084 62.300 -0.021 0.000 1.024 183 V CB -0.821 30.983 31.823 -0.032 0.000 0.648 183 V HN 0.327 nan 8.190 nan 0.000 0.447 184 A N -0.548 122.263 122.820 -0.016 0.000 1.933 184 A HA -0.222 4.105 4.320 0.011 0.000 0.218 184 A C 2.379 179.959 177.584 -0.007 0.000 1.175 184 A CA 2.413 54.444 52.037 -0.010 0.000 0.628 184 A CB -0.918 18.078 19.000 -0.008 0.000 0.814 184 A HN 0.502 nan 8.150 nan 0.000 0.444 185 T N 0.842 115.392 114.554 -0.006 0.000 2.746 185 T HA -0.134 4.222 4.350 0.011 0.000 0.267 185 T C 1.815 176.511 174.700 -0.006 0.000 1.039 185 T CA 1.590 63.687 62.100 -0.004 0.000 1.142 185 T CB -0.389 68.477 68.868 -0.004 0.000 0.866 185 T HN 0.543 nan 8.240 nan 0.000 0.444 186 N N 0.849 119.544 118.700 -0.008 0.000 2.142 186 N HA -0.031 4.716 4.740 0.011 0.000 0.186 186 N C 1.962 177.466 175.510 -0.009 0.000 1.023 186 N CA 0.646 53.691 53.050 -0.009 0.000 0.852 186 N CB -0.770 37.710 38.487 -0.011 0.000 0.998 186 N HN 0.201 nan 8.380 nan 0.000 0.424 187 V N 1.564 121.472 119.914 -0.010 0.000 2.358 187 V HA -0.127 4.000 4.120 0.011 0.000 0.246 187 V C 2.314 178.402 176.094 -0.010 0.000 1.047 187 V CA 1.154 63.447 62.300 -0.011 0.000 1.035 187 V CB -0.456 31.360 31.823 -0.011 0.000 0.658 187 V HN 0.208 nan 8.190 nan 0.000 0.452 188 L N -0.371 120.848 121.223 -0.007 0.000 2.141 188 L HA -0.178 4.169 4.340 0.011 0.000 0.209 188 L C 2.584 179.451 176.870 -0.006 0.000 1.094 188 L CA 1.343 56.180 54.840 -0.006 0.000 0.763 188 L CB -0.498 41.559 42.059 -0.002 0.000 0.908 188 L HN 0.367 nan 8.230 nan 0.000 0.437 189 Q N 0.635 120.431 119.800 -0.006 0.000 2.124 189 Q HA -0.226 4.120 4.340 0.011 0.000 0.202 189 Q C 2.263 178.259 176.000 -0.007 0.000 0.977 189 Q CA 1.635 57.434 55.803 -0.006 0.000 0.850 189 Q CB -0.139 28.596 28.738 -0.005 0.000 0.901 189 Q HN 0.263 nan 8.270 nan 0.000 0.429 190 R N -0.648 119.847 120.500 -0.009 0.000 2.093 190 R HA 0.026 4.373 4.340 0.011 0.000 0.224 190 R C -0.162 176.131 176.300 -0.011 0.000 1.101 190 R CA 1.257 57.351 56.100 -0.010 0.000 0.979 190 R CB 0.193 30.486 30.300 -0.011 0.000 0.877 190 R HN 0.208 nan 8.270 nan 0.000 0.441 191 N N 0.304 118.997 118.700 -0.013 0.000 2.790 191 N HA 0.183 4.930 4.740 0.011 0.000 0.256 191 N C -2.335 173.167 175.510 -0.014 0.000 1.409 191 N CA -1.236 51.805 53.050 -0.015 0.000 0.799 191 N CB 1.992 40.467 38.487 -0.021 0.000 1.170 191 N HN 0.040 nan 8.380 nan 0.000 0.507 192 P HA -0.044 nan 4.420 nan 0.000 0.226 192 P C 0.257 177.552 177.300 -0.009 0.000 1.153 192 P CA 0.990 64.085 63.100 -0.008 0.000 0.777 192 P CB 0.370 32.066 31.700 -0.007 0.000 0.794 193 N N -0.480 118.212 118.700 -0.013 0.000 2.383 193 N HA 0.068 4.815 4.740 0.011 0.000 0.192 193 N C 0.680 176.178 175.510 -0.020 0.000 1.141 193 N CA -0.045 52.996 53.050 -0.015 0.000 0.851 193 N CB -0.241 38.236 38.487 -0.017 0.000 0.976 193 N HN 0.256 nan 8.380 nan 0.000 0.465 194 I N 1.233 121.790 120.570 -0.021 0.000 2.775 194 I HA -0.148 4.029 4.170 0.011 0.000 0.290 194 I C 1.393 177.500 176.117 -0.017 0.000 1.203 194 I CA 0.717 62.001 61.300 -0.026 0.000 1.433 194 I CB 0.711 38.698 38.000 -0.022 0.000 1.354 194 I HN -0.082 nan 8.210 nan 0.000 0.579 195 K N 4.875 125.261 120.400 -0.024 0.000 2.354 195 K HA 0.417 4.744 4.320 0.011 0.000 0.194 195 K C -0.061 176.546 176.600 0.011 0.000 1.038 195 K CA 0.057 56.338 56.287 -0.010 0.000 1.052 195 K CB 0.713 33.200 32.500 -0.022 0.000 0.861 195 K HN 0.721 nan 8.250 nan 0.000 0.535 196 A N 1.139 123.967 122.820 0.013 0.000 2.594 196 A HA 0.621 4.948 4.320 0.011 0.000 0.296 196 A C -1.659 175.971 177.584 0.077 0.000 1.061 196 A CA -0.723 51.354 52.037 0.066 0.000 0.689 196 A CB 1.114 20.169 19.000 0.090 0.000 1.280 196 A HN 0.097 nan 8.150 nan 0.000 0.406 197 I N 1.730 122.378 120.570 0.131 0.000 2.512 197 I HA 0.302 4.479 4.170 0.011 0.000 0.287 197 I C -1.279 174.968 176.117 0.217 0.000 1.069 197 I CA -0.519 60.863 61.300 0.135 0.000 1.056 197 I CB 1.968 40.009 38.000 0.067 0.000 1.229 197 I HN 0.749 nan 8.210 nan 0.000 0.429 198 Y N 7.615 128.017 120.300 0.170 0.000 2.320 198 Y HA 0.587 5.143 4.550 0.010 0.000 0.334 198 Y C -0.066 175.899 175.900 0.108 0.000 1.055 198 Y CA -1.169 57.028 58.100 0.161 0.000 1.143 198 Y CB 1.009 39.596 38.460 0.212 0.000 1.193 198 Y HN 0.729 nan 8.280 nan 0.000 0.477 199 C N 3.930 122.782 119.300 -0.747 0.000 2.456 199 C HA 0.836 5.303 4.460 0.011 0.000 0.325 199 C C 1.241 175.746 174.990 -0.808 0.000 1.217 199 C CA -0.231 58.430 59.018 -0.596 0.000 1.687 199 C CB 0.603 28.190 27.740 -0.254 0.000 2.270 199 C HN 1.079 nan 8.230 nan 0.000 0.499 200 A N 2.192 124.766 122.820 -0.410 0.000 2.168 200 A HA 0.158 4.485 4.320 0.011 0.000 0.215 200 A C 0.811 178.496 177.584 0.168 0.000 1.152 200 A CA 1.346 53.325 52.037 -0.097 0.000 0.716 200 A CB -0.615 18.410 19.000 0.041 0.000 0.794 200 A HN 1.151 nan 8.150 nan 0.000 0.465 201 N N -2.441 116.332 118.700 0.122 0.000 2.825 201 N HA 0.147 4.894 4.740 0.011 0.000 0.253 201 N C -0.817 174.723 175.510 0.050 0.000 1.426 201 N CA -0.366 52.766 53.050 0.137 0.000 0.851 201 N CB 0.201 38.822 38.487 0.223 0.000 1.470 201 N HN -0.184 nan 8.380 nan 0.000 0.517 202 D N -0.047 120.372 120.400 0.032 0.000 2.183 202 D HA -0.023 4.624 4.640 0.011 0.000 0.203 202 D C 1.059 177.374 176.300 0.024 0.000 0.969 202 D CA 1.530 55.538 54.000 0.013 0.000 0.842 202 D CB -0.231 40.570 40.800 0.003 0.000 0.957 202 D HN 0.683 nan 8.370 nan 0.000 0.484 203 T N 0.739 115.320 114.554 0.044 0.000 2.684 203 T HA -0.151 4.206 4.350 0.011 0.000 0.267 203 T C 2.101 176.831 174.700 0.051 0.000 1.036 203 T CA 1.102 63.233 62.100 0.051 0.000 1.148 203 T CB -0.122 68.790 68.868 0.073 0.000 0.863 203 T HN 0.178 nan 8.240 nan 0.000 0.436 204 M N 0.697 120.337 119.600 0.066 0.000 2.200 204 M HA 0.043 4.530 4.480 0.011 0.000 0.265 204 M C 2.858 179.158 176.300 0.000 0.000 1.066 204 M CA 1.243 56.561 55.300 0.030 0.000 1.127 204 M CB -0.463 32.147 32.600 0.015 0.000 1.379 204 M HN 0.285 nan 8.290 nan 0.000 0.420 205 A N 0.557 123.371 122.820 -0.008 0.000 1.940 205 A HA -0.182 4.145 4.320 0.011 0.000 0.219 205 A C 2.139 179.723 177.584 -0.000 0.000 1.176 205 A CA 1.653 53.680 52.037 -0.016 0.000 0.631 205 A CB -0.655 18.333 19.000 -0.021 0.000 0.814 205 A HN 0.473 nan 8.150 nan 0.000 0.446 206 M N -0.827 118.777 119.600 0.006 0.000 2.175 206 M HA -0.088 4.398 4.480 0.011 0.000 0.264 206 M C 2.320 178.626 176.300 0.009 0.000 1.063 206 M CA 1.333 56.638 55.300 0.009 0.000 1.119 206 M CB -0.582 32.025 32.600 0.012 0.000 1.377 206 M HN 0.517 nan 8.290 nan 0.000 0.415 207 G N -0.087 108.718 108.800 0.009 0.000 2.418 207 G HA2 -0.148 3.818 3.960 0.011 0.000 0.217 207 G HA3 -0.148 3.818 3.960 0.011 0.000 0.217 207 G C 1.469 176.371 174.900 0.003 0.000 1.158 207 G CA 0.796 45.900 45.100 0.006 0.000 0.771 207 G HN 0.313 nan 8.290 nan 0.000 0.545 208 V N 1.635 121.549 119.914 -0.000 0.000 2.343 208 V HA -0.146 3.980 4.120 0.011 0.000 0.247 208 V C 3.335 179.434 176.094 0.008 0.000 1.051 208 V CA 1.955 64.255 62.300 0.001 0.000 1.036 208 V CB -0.908 30.913 31.823 -0.004 0.000 0.654 208 V HN 0.479 nan 8.190 nan 0.000 0.451 209 A N -0.399 122.427 122.820 0.010 0.000 1.908 209 A HA -0.333 3.994 4.320 0.011 0.000 0.218 209 A C 2.190 179.781 177.584 0.012 0.000 1.181 209 A CA 2.332 54.377 52.037 0.014 0.000 0.627 209 A CB -0.568 18.440 19.000 0.015 0.000 0.818 209 A HN 0.540 nan 8.150 nan 0.000 0.445 210 Q N -0.236 119.569 119.800 0.010 0.000 2.084 210 Q HA -0.022 4.325 4.340 0.011 0.000 0.202 210 Q C 2.050 178.055 176.000 0.007 0.000 0.978 210 Q CA 2.088 57.896 55.803 0.009 0.000 0.844 210 Q CB -0.622 28.121 28.738 0.007 0.000 0.898 210 Q HN 0.569 nan 8.270 nan 0.000 0.426 211 A N -0.691 122.133 122.820 0.006 0.000 1.902 211 A HA -0.128 4.198 4.320 0.011 0.000 0.217 211 A C 2.263 179.851 177.584 0.007 0.000 1.181 211 A CA 1.642 53.682 52.037 0.005 0.000 0.623 211 A CB -0.806 18.195 19.000 0.002 0.000 0.818 211 A HN 0.272 nan 8.150 nan 0.000 0.443 212 V N -0.268 119.652 119.914 0.010 0.000 2.358 212 V HA -0.221 3.906 4.120 0.011 0.000 0.246 212 V C 3.030 179.131 176.094 0.012 0.000 1.047 212 V CA 1.873 64.180 62.300 0.012 0.000 1.035 212 V CB -1.115 30.720 31.823 0.019 0.000 0.658 212 V HN 0.616 nan 8.190 nan 0.000 0.452 213 A N 0.352 123.179 122.820 0.011 0.000 1.898 213 A HA -0.201 4.126 4.320 0.011 0.000 0.216 213 A C 2.029 179.618 177.584 0.008 0.000 1.181 213 A CA 1.862 53.905 52.037 0.011 0.000 0.620 213 A CB -0.652 18.354 19.000 0.011 0.000 0.819 213 A HN 0.574 nan 8.150 nan 0.000 0.442 214 N N 0.595 119.299 118.700 0.007 0.000 2.205 214 N HA -0.089 4.658 4.740 0.011 0.000 0.186 214 N C 1.537 177.050 175.510 0.004 0.000 1.015 214 N CA 1.456 54.509 53.050 0.005 0.000 0.862 214 N CB -0.463 38.026 38.487 0.004 0.000 0.986 214 N HN 0.482 nan 8.380 nan 0.000 0.429 215 A N -0.357 122.466 122.820 0.005 0.000 2.238 215 A HA 0.404 4.731 4.320 0.011 0.000 0.208 215 A C 1.445 179.032 177.584 0.005 0.000 1.177 215 A CA 0.746 52.785 52.037 0.004 0.000 0.804 215 A CB -0.371 18.631 19.000 0.004 0.000 0.823 215 A HN 0.303 nan 8.150 nan 0.000 0.482 216 G N -0.501 108.303 108.800 0.006 0.000 2.147 216 G HA2 -0.229 3.738 3.960 0.011 0.000 0.244 216 G HA3 -0.229 3.738 3.960 0.011 0.000 0.244 216 G C 0.562 175.467 174.900 0.008 0.000 1.005 216 G CA 0.553 45.657 45.100 0.007 0.000 0.713 216 G HN 0.384 nan 8.290 nan 0.000 0.515 217 K N 0.480 120.886 120.400 0.010 0.000 2.399 217 K HA 0.143 4.470 4.320 0.011 0.000 0.204 217 K C 0.784 177.394 176.600 0.017 0.000 1.023 217 K CA 0.082 56.377 56.287 0.012 0.000 1.127 217 K CB 0.524 33.031 32.500 0.011 0.000 0.856 217 K HN 0.367 nan 8.250 nan 0.000 0.514 218 T N 0.938 115.502 114.554 0.017 0.000 2.867 218 T HA 0.184 4.541 4.350 0.011 0.000 0.297 218 T C 1.206 175.920 174.700 0.023 0.000 0.989 218 T CA 1.232 63.344 62.100 0.021 0.000 1.159 218 T CB 0.605 69.484 68.868 0.019 0.000 0.928 218 T HN 0.596 nan 8.240 nan 0.000 0.538 219 G N 3.206 112.024 108.800 0.030 0.000 2.176 219 G HA2 -0.257 3.710 3.960 0.011 0.000 0.253 219 G HA3 -0.257 3.710 3.960 0.011 0.000 0.253 219 G C 0.698 175.615 174.900 0.028 0.000 0.979 219 G CA 0.372 45.490 45.100 0.031 0.000 0.641 219 G HN 0.676 nan 8.290 nan 0.000 0.530 220 K N -0.965 119.451 120.400 0.026 0.000 2.450 220 K HA 0.464 4.791 4.320 0.011 0.000 0.206 220 K C 0.105 176.719 176.600 0.023 0.000 1.148 220 K CA 0.310 56.609 56.287 0.020 0.000 1.014 220 K CB 1.827 34.335 32.500 0.013 0.000 0.966 220 K HN 0.218 nan 8.250 nan 0.000 0.566 221 V N 2.556 122.490 119.914 0.033 0.000 2.588 221 V HA 0.320 4.447 4.120 0.011 0.000 0.304 221 V C -0.486 175.648 176.094 0.067 0.000 1.042 221 V CA -0.916 61.409 62.300 0.040 0.000 0.877 221 V CB 1.947 33.790 31.823 0.033 0.000 0.996 221 V HN 0.116 nan 8.190 nan 0.000 0.425 222 L N 4.959 126.236 121.223 0.089 0.000 2.360 222 L HA 0.469 4.816 4.340 0.011 0.000 0.276 222 L C -0.478 176.485 176.870 0.155 0.000 1.121 222 L CA -0.276 54.657 54.840 0.154 0.000 0.845 222 L CB 1.127 43.300 42.059 0.191 0.000 1.143 222 L HN 0.350 nan 8.230 nan 0.000 0.452 223 V N 4.905 124.907 119.914 0.146 0.000 2.407 223 V HA 0.396 4.523 4.120 0.011 0.000 0.291 223 V C -0.104 176.060 176.094 0.116 0.000 1.018 223 V CA -0.545 61.823 62.300 0.113 0.000 0.842 223 V CB 2.092 33.954 31.823 0.065 0.000 0.996 223 V HN 0.434 nan 8.190 nan 0.000 0.426 224 V N 4.266 124.266 119.914 0.144 0.000 2.487 224 V HA 0.806 4.933 4.120 0.011 0.000 0.298 224 V C 0.691 176.833 176.094 0.080 0.000 1.028 224 V CA -0.154 62.234 62.300 0.147 0.000 0.860 224 V CB 1.646 33.654 31.823 0.309 0.000 0.991 224 V HN 0.900 nan 8.190 nan 0.000 0.427 225 G N 2.820 111.639 108.800 0.032 0.000 2.642 225 G HA2 0.714 4.681 3.960 0.011 0.000 0.291 225 G HA3 0.714 4.681 3.960 0.011 0.000 0.291 225 G C -0.674 174.254 174.900 0.045 0.000 1.345 225 G CA -0.485 44.605 45.100 -0.016 0.000 1.043 225 G HN 0.588 nan 8.290 nan 0.000 0.528 226 T N -0.098 114.472 114.554 0.027 0.000 3.071 226 T HA 0.562 4.918 4.350 0.011 0.000 0.311 226 T C -0.790 173.926 174.700 0.026 0.000 1.042 226 T CA -0.267 61.876 62.100 0.071 0.000 1.028 226 T CB 1.952 70.897 68.868 0.128 0.000 1.068 226 T HN 0.543 nan 8.240 nan 0.000 0.451 227 D N 1.225 121.632 120.400 0.012 0.000 2.582 227 D HA -0.070 4.577 4.640 0.011 0.000 0.224 227 D C 1.140 177.432 176.300 -0.013 0.000 0.582 227 D CA 1.237 55.221 54.000 -0.028 0.000 0.914 227 D CB -1.207 39.556 40.800 -0.063 0.000 1.518 227 D HN 1.134 nan 8.370 nan 0.000 0.690 228 G N 2.140 110.940 108.800 -0.001 0.000 2.246 228 G HA2 -0.278 3.689 3.960 0.011 0.000 0.273 228 G HA3 -0.278 3.689 3.960 0.011 0.000 0.273 228 G C 0.490 175.397 174.900 0.010 0.000 1.055 228 G CA 0.625 45.730 45.100 0.008 0.000 0.851 228 G HN 0.815 nan 8.290 nan 0.000 0.500 229 I N -2.863 117.704 120.570 -0.004 0.000 2.836 229 I HA 0.392 4.569 4.170 0.011 0.000 0.285 229 I C -0.419 175.705 176.117 0.012 0.000 1.174 229 I CA -1.837 59.464 61.300 0.001 0.000 1.405 229 I CB 0.610 38.605 38.000 -0.009 0.000 1.385 229 I HN -0.073 nan 8.210 nan 0.000 0.594 230 P HA -0.215 nan 4.420 nan 0.000 0.216 230 P C 1.359 178.667 177.300 0.014 0.000 1.153 230 P CA 1.558 64.670 63.100 0.020 0.000 0.858 230 P CB 0.049 31.766 31.700 0.027 0.000 0.789 231 E N -0.637 119.571 120.200 0.013 0.000 2.110 231 E HA -0.170 4.187 4.350 0.011 0.000 0.193 231 E C 1.879 178.484 176.600 0.008 0.000 0.988 231 E CA 1.123 57.529 56.400 0.011 0.000 0.804 231 E CB -0.388 29.319 29.700 0.012 0.000 0.745 231 E HN 0.096 nan 8.360 nan 0.000 0.458 232 A N 0.946 123.769 122.820 0.006 0.000 1.930 232 A HA -0.081 4.246 4.320 0.011 0.000 0.215 232 A C 2.083 179.667 177.584 -0.001 0.000 1.176 232 A CA 0.883 52.921 52.037 0.002 0.000 0.632 232 A CB -0.271 18.729 19.000 0.000 0.000 0.819 232 A HN 0.129 nan 8.150 nan 0.000 0.445 233 R N -0.115 120.385 120.500 -0.000 0.000 2.091 233 R HA -0.110 4.237 4.340 0.011 0.000 0.238 233 R C 1.949 178.248 176.300 -0.001 0.000 1.136 233 R CA 1.437 57.535 56.100 -0.003 0.000 0.959 233 R CB -0.198 30.102 30.300 0.000 0.000 0.856 233 R HN 0.263 nan 8.270 nan 0.000 0.437 234 K N 0.474 120.876 120.400 0.004 0.000 2.097 234 K HA -0.096 4.231 4.320 0.011 0.000 0.206 234 K C 2.009 178.612 176.600 0.005 0.000 1.049 234 K CA 1.385 57.675 56.287 0.005 0.000 0.933 234 K CB -0.178 32.326 32.500 0.008 0.000 0.717 234 K HN 0.300 nan 8.250 nan 0.000 0.442 235 M N 0.366 119.969 119.600 0.005 0.000 2.175 235 M HA -0.129 4.358 4.480 0.011 0.000 0.264 235 M C 2.199 178.502 176.300 0.006 0.000 1.063 235 M CA 1.056 56.360 55.300 0.007 0.000 1.119 235 M CB -0.307 32.297 32.600 0.008 0.000 1.377 235 M HN -0.157 nan 8.290 nan 0.000 0.415 236 V N 0.672 120.586 119.914 -0.001 0.000 2.343 236 V HA -0.252 3.875 4.120 0.011 0.000 0.247 236 V C 2.035 178.130 176.094 0.001 0.000 1.051 236 V CA 1.881 64.177 62.300 -0.007 0.000 1.036 236 V CB -0.733 31.075 31.823 -0.026 0.000 0.654 236 V HN 0.494 nan 8.190 nan 0.000 0.451 237 E N 0.297 120.498 120.200 0.001 0.000 2.153 237 E HA -0.142 4.215 4.350 0.011 0.000 0.194 237 E C 2.113 178.719 176.600 0.009 0.000 0.988 237 E CA 1.245 57.648 56.400 0.005 0.000 0.811 237 E CB -0.238 29.464 29.700 0.003 0.000 0.746 237 E HN 0.607 nan 8.360 nan 0.000 0.466 238 A N 0.094 122.920 122.820 0.010 0.000 2.178 238 A HA 0.269 4.596 4.320 0.011 0.000 0.211 238 A C 1.809 179.403 177.584 0.016 0.000 1.157 238 A CA 0.837 52.881 52.037 0.012 0.000 0.780 238 A CB -0.046 18.961 19.000 0.011 0.000 0.828 238 A HN 0.329 nan 8.150 nan 0.000 0.476 239 G N -1.415 107.397 108.800 0.019 0.000 2.176 239 G HA2 -0.283 3.684 3.960 0.011 0.000 0.253 239 G HA3 -0.283 3.684 3.960 0.011 0.000 0.253 239 G C 0.922 175.838 174.900 0.027 0.000 0.979 239 G CA 0.605 45.721 45.100 0.026 0.000 0.641 239 G HN 0.357 nan 8.290 nan 0.000 0.530 240 Q N -0.715 119.098 119.800 0.021 0.000 2.187 240 Q HA 0.267 4.613 4.340 0.011 0.000 0.199 240 Q C 1.625 177.639 176.000 0.024 0.000 0.957 240 Q CA 0.997 56.812 55.803 0.021 0.000 0.857 240 Q CB 0.100 28.848 28.738 0.016 0.000 0.929 240 Q HN 0.709 nan 8.270 nan 0.000 0.453 241 M N -1.232 118.381 119.600 0.021 0.000 2.664 241 M HA 0.195 4.682 4.480 0.011 0.000 0.314 241 M C 0.728 177.044 176.300 0.027 0.000 1.200 241 M CA -0.260 55.054 55.300 0.024 0.000 0.916 241 M CB 2.178 34.783 32.600 0.009 0.000 1.717 241 M HN -0.202 nan 8.290 nan 0.000 0.470 242 T N 0.143 114.722 114.554 0.042 0.000 3.010 242 T HA 0.445 4.802 4.350 0.011 0.000 0.252 242 T C 0.189 174.840 174.700 -0.082 0.000 1.047 242 T CA 0.401 62.538 62.100 0.061 0.000 1.140 242 T CB 0.297 69.289 68.868 0.207 0.000 0.885 242 T HN 0.756 nan 8.240 nan 0.000 0.464 243 A N 0.052 122.776 122.820 -0.160 0.000 2.586 243 A HA 0.692 5.019 4.320 0.011 0.000 0.290 243 A C -1.023 176.463 177.584 -0.164 0.000 1.086 243 A CA -0.613 51.238 52.037 -0.309 0.000 0.665 243 A CB 1.360 19.860 19.000 -0.834 0.000 1.279 243 A HN 0.016 nan 8.150 nan 0.000 0.423 244 T N -0.332 114.136 114.554 -0.143 0.000 2.923 244 T HA 0.571 4.927 4.350 0.011 0.000 0.311 244 T C -1.508 173.165 174.700 -0.044 0.000 1.183 244 T CA -0.259 61.809 62.100 -0.053 0.000 1.020 244 T CB 1.294 70.147 68.868 -0.025 0.000 1.165 244 T HN 1.190 nan 8.240 nan 0.000 0.482 245 V N 3.559 123.484 119.914 0.019 0.000 2.439 245 V HA 0.831 4.958 4.120 0.011 0.000 0.282 245 V C 0.574 176.683 176.094 0.025 0.000 1.039 245 V CA -0.527 61.784 62.300 0.019 0.000 0.913 245 V CB 0.763 32.621 31.823 0.058 0.000 0.983 245 V HN 1.112 nan 8.190 nan 0.000 0.460 246 A N 4.034 126.860 122.820 0.011 0.000 2.423 246 A HA 0.716 5.043 4.320 0.011 0.000 0.304 246 A C -0.421 177.184 177.584 0.034 0.000 1.104 246 A CA -0.826 51.229 52.037 0.031 0.000 0.757 246 A CB 1.268 20.289 19.000 0.035 0.000 1.313 246 A HN 0.765 nan 8.150 nan 0.000 0.423 247 Q N 0.413 120.262 119.800 0.082 0.000 2.535 247 Q HA 0.119 4.466 4.340 0.011 0.000 0.228 247 Q C -0.508 175.492 176.000 0.001 0.000 1.062 247 Q CA -0.256 55.590 55.803 0.072 0.000 0.967 247 Q CB 0.471 29.319 28.738 0.183 0.000 1.273 247 Q HN 0.598 nan 8.270 nan 0.000 0.554 248 N N 1.407 120.050 118.700 -0.094 0.000 2.816 248 N HA 0.164 4.911 4.740 0.011 0.000 0.236 248 N C -2.152 173.176 175.510 -0.304 0.000 1.076 248 N CA -2.207 50.738 53.050 -0.176 0.000 0.902 248 N CB 0.895 39.302 38.487 -0.133 0.000 1.149 248 N HN 0.274 nan 8.380 nan 0.000 0.506 249 P HA -0.128 nan 4.420 nan 0.000 0.215 249 P C 1.020 178.047 177.300 -0.455 0.000 1.153 249 P CA 1.016 63.634 63.100 -0.804 0.000 0.853 249 P CB 0.282 31.058 31.700 -1.539 0.000 0.788 250 A N 0.284 122.900 122.820 -0.340 0.000 1.908 250 A HA -0.231 4.096 4.320 0.011 0.000 0.218 250 A C 2.285 179.765 177.584 -0.173 0.000 1.181 250 A CA 2.260 54.167 52.037 -0.217 0.000 0.627 250 A CB -1.562 17.337 19.000 -0.169 0.000 0.818 250 A HN 0.127 nan 8.150 nan 0.000 0.445 251 D N -0.160 120.137 120.400 -0.171 0.000 2.149 251 D HA -0.070 4.576 4.640 0.011 0.000 0.201 251 D C 1.797 178.012 176.300 -0.141 0.000 0.972 251 D CA 0.973 54.889 54.000 -0.138 0.000 0.835 251 D CB -0.249 40.475 40.800 -0.127 0.000 0.966 251 D HN 0.480 nan 8.370 nan 0.000 0.476 252 I N 0.312 120.782 120.570 -0.167 0.000 2.163 252 I HA -0.198 3.979 4.170 0.011 0.000 0.243 252 I C 2.476 178.524 176.117 -0.115 0.000 1.085 252 I CA 1.443 62.654 61.300 -0.148 0.000 1.347 252 I CB -0.427 37.477 38.000 -0.160 0.000 1.044 252 I HN 0.083 nan 8.210 nan 0.000 0.408 253 G N 0.144 108.872 108.800 -0.120 0.000 2.404 253 G HA2 -0.178 3.789 3.960 0.011 0.000 0.215 253 G HA3 -0.178 3.789 3.960 0.011 0.000 0.215 253 G C 1.863 176.720 174.900 -0.072 0.000 1.174 253 G CA 0.730 45.786 45.100 -0.073 0.000 0.780 253 G HN 0.485 nan 8.290 nan 0.000 0.537 254 A N 0.268 123.036 122.820 -0.087 0.000 1.902 254 A HA -0.023 4.304 4.320 0.011 0.000 0.217 254 A C 2.517 180.051 177.584 -0.082 0.000 1.181 254 A CA 2.481 54.469 52.037 -0.081 0.000 0.623 254 A CB -0.939 18.012 19.000 -0.082 0.000 0.818 254 A HN 0.295 nan 8.150 nan 0.000 0.443 255 T N -0.391 114.110 114.554 -0.087 0.000 2.777 255 T HA -0.012 4.345 4.350 0.011 0.000 0.266 255 T C 1.980 176.635 174.700 -0.074 0.000 1.040 255 T CA 1.404 63.453 62.100 -0.085 0.000 1.141 255 T CB -0.600 68.208 68.868 -0.101 0.000 0.868 255 T HN 0.587 nan 8.240 nan 0.000 0.444 256 G N 1.403 110.162 108.800 -0.069 0.000 2.418 256 G HA2 -0.159 3.808 3.960 0.011 0.000 0.217 256 G HA3 -0.159 3.808 3.960 0.011 0.000 0.217 256 G C 1.530 176.398 174.900 -0.052 0.000 1.158 256 G CA 0.806 45.878 45.100 -0.047 0.000 0.771 256 G HN 0.407 nan 8.290 nan 0.000 0.545 257 L N 0.782 121.959 121.223 -0.076 0.000 2.017 257 L HA 0.074 4.421 4.340 0.011 0.000 0.208 257 L C 2.683 179.456 176.870 -0.162 0.000 1.073 257 L CA 2.549 57.310 54.840 -0.132 0.000 0.745 257 L CB -0.554 41.427 42.059 -0.130 0.000 0.894 257 L HN 0.258 nan 8.230 nan 0.000 0.432 258 K N -0.619 119.711 120.400 -0.116 0.000 2.063 258 K HA -0.196 4.131 4.320 0.011 0.000 0.208 258 K C 2.132 178.682 176.600 -0.085 0.000 1.048 258 K CA 1.928 58.153 56.287 -0.103 0.000 0.928 258 K CB -0.283 32.171 32.500 -0.077 0.000 0.713 258 K HN 0.408 nan 8.250 nan 0.000 0.442 259 L N 0.551 121.740 121.223 -0.057 0.000 2.083 259 L HA -0.183 4.164 4.340 0.011 0.000 0.209 259 L C 2.757 179.623 176.870 -0.008 0.000 1.083 259 L CA 1.256 56.084 54.840 -0.020 0.000 0.752 259 L CB -0.270 41.792 42.059 0.005 0.000 0.899 259 L HN 0.366 nan 8.230 nan 0.000 0.433 260 M N -0.785 118.796 119.600 -0.032 0.000 2.099 260 M HA -0.184 4.302 4.480 0.011 0.000 0.262 260 M C 2.181 178.432 176.300 -0.081 0.000 1.067 260 M CA 1.606 56.905 55.300 -0.001 0.000 1.124 260 M CB 0.047 32.637 32.600 -0.018 0.000 1.353 260 M HN 0.007 nan 8.290 nan 0.000 0.410 261 V N 0.743 120.526 119.914 -0.219 0.000 2.358 261 V HA -0.279 3.848 4.120 0.011 0.000 0.246 261 V C 1.785 177.816 176.094 -0.105 0.000 1.047 261 V CA 2.010 64.189 62.300 -0.202 0.000 1.035 261 V CB -0.908 30.767 31.823 -0.246 0.000 0.658 261 V HN 0.470 nan 8.190 nan 0.000 0.452 262 D N 0.504 120.855 120.400 -0.083 0.000 2.117 262 D HA -0.135 4.511 4.640 0.011 0.000 0.197 262 D C 2.212 178.475 176.300 -0.062 0.000 0.987 262 D CA 1.667 55.634 54.000 -0.055 0.000 0.829 262 D CB -0.314 40.468 40.800 -0.030 0.000 0.961 262 D HN 0.450 nan 8.370 nan 0.000 0.460 263 A N 1.008 123.796 122.820 -0.054 0.000 1.898 263 A HA -0.181 4.146 4.320 0.011 0.000 0.216 263 A C 2.110 179.492 177.584 -0.338 0.000 1.181 263 A CA 1.409 53.426 52.037 -0.034 0.000 0.620 263 A CB -0.409 18.677 19.000 0.142 0.000 0.819 263 A HN 0.080 nan 8.150 nan 0.000 0.442 264 E N 0.477 120.306 120.200 -0.618 0.000 2.118 264 E HA -0.209 4.148 4.350 0.011 0.000 0.195 264 E C 1.522 177.833 176.600 -0.482 0.000 0.992 264 E CA 1.157 56.892 56.400 -1.109 0.000 0.804 264 E CB -0.180 29.230 29.700 -0.483 0.000 0.741 264 E HN 0.378 nan 8.360 nan 0.000 0.458 265 K N 0.539 120.806 120.400 -0.221 0.000 2.209 265 K HA -0.079 4.248 4.320 0.011 0.000 0.204 265 K C 2.213 178.778 176.600 -0.058 0.000 1.048 265 K CA 1.176 57.405 56.287 -0.096 0.000 0.940 265 K CB -0.424 32.044 32.500 -0.053 0.000 0.729 265 K HN 0.217 nan 8.250 nan 0.000 0.451 266 S N -0.711 114.958 115.700 -0.052 0.000 2.453 266 S HA -0.009 4.467 4.470 0.011 0.000 0.231 266 S C 1.598 176.230 174.600 0.054 0.000 1.005 266 S CA 1.172 59.383 58.200 0.018 0.000 0.949 266 S CB -0.098 63.136 63.200 0.057 0.000 0.774 266 S HN 0.411 nan 8.310 nan 0.000 0.510 267 G N 0.560 109.403 108.800 0.072 0.000 2.175 267 G HA2 -0.252 3.715 3.960 0.011 0.000 0.244 267 G HA3 -0.252 3.715 3.960 0.011 0.000 0.244 267 G C -0.095 174.919 174.900 0.191 0.000 0.982 267 G CA 0.365 45.540 45.100 0.125 0.000 0.641 267 G HN 0.801 nan 8.290 nan 0.000 0.527 268 K N 0.220 120.765 120.400 0.243 0.000 2.525 268 K HA 0.571 4.898 4.320 0.011 0.000 0.254 268 K C 0.661 177.376 176.600 0.193 0.000 0.934 268 K CA -0.386 55.990 56.287 0.148 0.000 0.802 268 K CB 2.558 35.101 32.500 0.072 0.000 1.295 268 K HN 0.720 nan 8.250 nan 0.000 0.433 269 V N 1.801 121.669 119.914 -0.077 0.000 3.237 269 V HA 0.265 4.392 4.120 0.011 0.000 0.305 269 V C 0.821 177.004 176.094 0.149 0.000 1.096 269 V CA -0.644 61.598 62.300 -0.097 0.000 1.130 269 V CB 0.537 32.049 31.823 -0.517 0.000 1.048 269 V HN 0.857 nan 8.190 nan 0.000 0.484 270 I N 3.388 124.138 120.570 0.299 0.000 2.775 270 I HA 0.222 4.399 4.170 0.011 0.000 0.290 270 I C -1.916 174.464 176.117 0.439 0.000 1.203 270 I CA -1.323 60.172 61.300 0.325 0.000 1.433 270 I CB 1.042 39.217 38.000 0.291 0.000 1.354 270 I HN 0.655 nan 8.210 nan 0.000 0.579 271 P HA 0.002 nan 4.420 nan 0.000 0.267 271 P C 0.686 178.077 177.300 0.151 0.000 1.200 271 P CA -0.063 63.204 63.100 0.279 0.000 0.772 271 P CB 0.558 32.352 31.700 0.156 0.000 0.855 272 L N 1.477 122.725 121.223 0.042 0.000 2.081 272 L HA -0.207 4.140 4.340 0.011 0.000 0.212 272 L C 1.536 178.330 176.870 -0.126 0.000 1.080 272 L CA 1.857 56.558 54.840 -0.232 0.000 0.754 272 L CB -0.688 41.209 42.059 -0.269 0.000 0.893 272 L HN 0.504 nan 8.230 nan 0.000 0.433 273 D N -0.984 119.393 120.400 -0.038 0.000 2.328 273 D HA -0.037 4.610 4.640 0.011 0.000 0.221 273 D C 0.674 176.970 176.300 -0.007 0.000 1.072 273 D CA 0.032 54.015 54.000 -0.028 0.000 0.850 273 D CB 0.003 40.797 40.800 -0.009 0.000 0.922 273 D HN 0.120 nan 8.370 nan 0.000 0.516 274 K N 0.636 121.042 120.400 0.010 0.000 2.183 274 K HA 0.549 4.876 4.320 0.011 0.000 0.274 274 K C -0.492 176.120 176.600 0.020 0.000 1.009 274 K CA -0.758 55.547 56.287 0.029 0.000 0.888 274 K CB 1.409 33.947 32.500 0.064 0.000 1.078 274 K HN 0.021 nan 8.250 nan 0.000 0.459 275 A N 5.551 128.382 122.820 0.019 0.000 2.488 275 A HA 0.262 4.589 4.320 0.011 0.000 0.249 275 A C -2.248 175.367 177.584 0.051 0.000 1.083 275 A CA -1.045 51.001 52.037 0.015 0.000 0.768 275 A CB -0.330 18.675 19.000 0.009 0.000 1.017 275 A HN 0.562 nan 8.150 nan 0.000 0.496 276 P HA 0.113 nan 4.420 nan 0.000 0.270 276 P C -0.081 177.303 177.300 0.140 0.000 1.223 276 P CA -0.230 62.936 63.100 0.110 0.000 0.785 276 P CB 0.431 32.203 31.700 0.120 0.000 0.923 277 E N 0.626 120.919 120.200 0.156 0.000 2.418 277 E HA 0.122 4.478 4.350 0.011 0.000 0.261 277 E C -0.678 176.081 176.600 0.265 0.000 1.070 277 E CA 0.508 57.010 56.400 0.170 0.000 0.931 277 E CB 0.040 29.814 29.700 0.123 0.000 0.954 277 E HN 0.289 nan 8.360 nan 0.000 0.439 278 F N 2.183 122.163 119.950 0.050 0.000 2.562 278 F HA 0.317 4.849 4.527 0.009 0.000 0.319 278 F C -1.089 174.698 175.800 -0.022 0.000 1.154 278 F CA -0.955 57.070 58.000 0.041 0.000 0.931 278 F CB 1.015 40.055 39.000 0.067 0.000 1.198 278 F HN 0.040 nan 8.300 nan 0.000 0.444 279 K N 7.928 128.116 120.400 -0.354 0.000 2.426 279 K HA 0.471 4.797 4.320 0.011 0.000 0.254 279 K C -1.307 174.928 176.600 -0.608 0.000 0.936 279 K CA -0.564 55.455 56.287 -0.447 0.000 0.801 279 K CB 2.622 34.983 32.500 -0.231 0.000 1.139 279 K HN 0.683 nan 8.250 nan 0.000 0.424 280 L N 3.224 124.083 121.223 -0.608 0.000 2.272 280 L HA 0.310 4.657 4.340 0.011 0.000 0.284 280 L C -0.039 176.670 176.870 -0.268 0.000 1.045 280 L CA -1.030 53.545 54.840 -0.441 0.000 0.842 280 L CB 1.248 43.062 42.059 -0.410 0.000 1.224 280 L HN 0.158 nan 8.230 nan 0.000 0.430 281 V N 1.919 121.700 119.914 -0.221 0.000 2.649 281 V HA 0.055 4.182 4.120 0.011 0.000 0.292 281 V C 0.306 176.324 176.094 -0.127 0.000 1.055 281 V CA -0.406 61.796 62.300 -0.163 0.000 1.023 281 V CB 1.657 33.386 31.823 -0.157 0.000 0.992 281 V HN 0.616 nan 8.190 nan 0.000 0.480 282 D N 2.775 123.111 120.400 -0.106 0.000 2.443 282 D HA 0.161 4.808 4.640 0.011 0.000 0.239 282 D C 0.493 176.750 176.300 -0.073 0.000 1.136 282 D CA 0.275 54.225 54.000 -0.084 0.000 0.879 282 D CB 0.865 41.621 40.800 -0.073 0.000 1.195 282 D HN 0.740 nan 8.370 nan 0.000 0.443 283 S N 2.558 118.223 115.700 -0.058 0.000 2.655 283 S HA 0.580 5.057 4.470 0.011 0.000 0.265 283 S C 0.408 174.982 174.600 -0.042 0.000 1.240 283 S CA -0.810 57.364 58.200 -0.043 0.000 0.986 283 S CB 0.679 63.862 63.200 -0.028 0.000 0.985 283 S HN 0.504 nan 8.310 nan 0.000 0.562 284 I N -1.832 118.717 120.570 -0.036 0.000 2.730 284 I HA 0.667 4.844 4.170 0.011 0.000 0.298 284 I C -1.363 174.731 176.117 -0.038 0.000 1.089 284 I CA -1.406 59.871 61.300 -0.039 0.000 1.041 284 I CB 1.700 39.672 38.000 -0.046 0.000 1.235 284 I HN 0.567 nan 8.210 nan 0.000 0.423 285 L N 6.076 127.273 121.223 -0.043 0.000 2.265 285 L HA 0.506 4.853 4.340 0.011 0.000 0.288 285 L C -0.653 176.167 176.870 -0.084 0.000 1.058 285 L CA -0.205 54.592 54.840 -0.072 0.000 0.809 285 L CB 1.445 43.465 42.059 -0.065 0.000 1.179 285 L HN 0.521 nan 8.230 nan 0.000 0.429 286 V N 4.610 124.463 119.914 -0.101 0.000 2.350 286 V HA 0.344 4.471 4.120 0.011 0.000 0.276 286 V C 0.867 176.879 176.094 -0.136 0.000 1.028 286 V CA 0.282 62.528 62.300 -0.090 0.000 0.860 286 V CB 0.811 32.598 31.823 -0.060 0.000 0.990 286 V HN 0.950 nan 8.190 nan 0.000 0.453 287 T N 0.656 115.145 114.554 -0.108 0.000 3.043 287 T HA 0.296 4.653 4.350 0.011 0.000 0.272 287 T C 0.213 174.888 174.700 -0.041 0.000 0.990 287 T CA -0.079 61.954 62.100 -0.111 0.000 0.897 287 T CB 0.194 69.014 68.868 -0.080 0.000 1.111 287 T HN 0.718 nan 8.240 nan 0.000 0.529 288 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 288 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 288 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 288 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481