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 3p8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATCVNG DATA SEQUENCE VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPcTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLcPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESMETTMR AS 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 0.000 177.472 177.584 -0.186 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 P HA 0.139 nan 4.420 nan 0.000 0.222 2 P C 0.344 177.524 177.300 -0.200 0.000 1.153 2 P CA 0.885 63.856 63.100 -0.214 0.000 0.798 2 P CB 0.059 31.628 31.700 -0.218 0.000 0.796 3 I N 0.805 121.200 120.570 -0.292 0.000 2.396 3 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 3 I C 0.725 176.780 176.117 -0.104 0.000 0.999 3 I CA -0.313 60.871 61.300 -0.192 0.000 1.310 3 I CB 1.545 39.405 38.000 -0.233 0.000 1.404 3 I HN -0.023 nan 8.210 nan 0.000 0.496 4 T N 2.458 116.985 114.554 -0.045 0.000 2.907 4 T HA 0.943 5.292 4.350 -0.001 0.000 0.290 4 T C -0.701 174.012 174.700 0.021 0.000 1.066 4 T CA -0.943 61.161 62.100 0.006 0.000 1.012 4 T CB 2.180 71.069 68.868 0.034 0.000 1.184 4 T HN 0.778 nan 8.240 nan 0.000 0.522 5 A N 0.829 123.683 122.820 0.058 0.000 2.604 5 A HA 0.791 5.110 4.320 -0.001 0.000 0.295 5 A C -1.747 175.912 177.584 0.124 0.000 1.067 5 A CA -1.176 50.873 52.037 0.019 0.000 0.683 5 A CB 1.073 20.067 19.000 -0.010 0.000 1.281 5 A HN 1.475 nan 8.150 nan 0.000 0.407 6 Y N -0.556 119.757 120.300 0.023 0.000 2.588 6 Y HA 0.835 5.384 4.550 -0.001 0.000 0.343 6 Y C -0.041 175.873 175.900 0.022 0.000 1.065 6 Y CA -0.606 57.509 58.100 0.026 0.000 1.038 6 Y CB 1.248 39.719 38.460 0.020 0.000 1.297 6 Y HN 0.968 nan 8.280 nan 0.000 0.467 7 S N 1.041 116.854 115.700 0.189 0.000 2.638 7 S HA 0.708 5.177 4.470 -0.001 0.000 0.298 7 S C -1.113 173.586 174.600 0.164 0.000 1.111 7 S CA -0.966 57.289 58.200 0.092 0.000 1.027 7 S CB 1.963 65.197 63.200 0.058 0.000 1.064 7 S HN 0.748 nan 8.310 nan 0.000 0.525 8 Q N 0.962 120.816 119.800 0.090 0.000 2.292 8 Q HA 0.328 4.667 4.340 -0.001 0.000 0.270 8 Q C -1.070 174.950 176.000 0.032 0.000 1.024 8 Q CA -0.396 55.457 55.803 0.084 0.000 0.768 8 Q CB 2.374 31.172 28.738 0.100 0.000 1.250 8 Q HN 0.684 nan 8.270 nan 0.000 0.447 9 Q N 0.365 120.181 119.800 0.026 0.000 2.354 9 Q HA 0.183 4.522 4.340 -0.001 0.000 0.244 9 Q C 0.726 176.725 176.000 -0.003 0.000 0.969 9 Q CA 0.452 56.258 55.803 0.004 0.000 0.885 9 Q CB 0.994 29.736 28.738 0.005 0.000 1.241 9 Q HN 0.813 nan 8.270 nan 0.000 0.461 10 T N -1.902 112.641 114.554 -0.019 0.000 2.980 10 T HA 0.276 4.625 4.350 -0.001 0.000 0.252 10 T C 0.465 175.149 174.700 -0.027 0.000 0.962 10 T CA -0.281 61.806 62.100 -0.023 0.000 0.932 10 T CB 0.618 69.465 68.868 -0.034 0.000 1.188 10 T HN 0.374 nan 8.240 nan 0.000 0.500 11 R N 0.072 120.553 120.500 -0.031 0.000 2.808 11 R HA 0.697 5.036 4.340 -0.001 0.000 0.272 11 R C -0.196 176.088 176.300 -0.026 0.000 0.995 11 R CA -0.875 55.205 56.100 -0.032 0.000 0.917 11 R CB 1.979 32.251 30.300 -0.046 0.000 1.217 11 R HN 0.279 nan 8.270 nan 0.000 0.471 12 G N 0.172 108.958 108.800 -0.022 0.000 2.642 12 G HA2 0.307 4.266 3.960 -0.001 0.000 0.291 12 G HA3 0.307 4.266 3.960 -0.001 0.000 0.291 12 G C 0.406 175.294 174.900 -0.020 0.000 1.345 12 G CA -0.709 44.381 45.100 -0.017 0.000 1.043 12 G HN 0.530 nan 8.290 nan 0.000 0.528 13 L N -0.858 120.357 121.223 -0.014 0.000 2.217 13 L HA 0.113 4.453 4.340 -0.001 0.000 0.211 13 L C 2.125 178.986 176.870 -0.014 0.000 1.107 13 L CA 0.588 55.420 54.840 -0.013 0.000 0.783 13 L CB -0.067 41.988 42.059 -0.006 0.000 0.919 13 L HN 0.333 nan 8.230 nan 0.000 0.442 14 L N -0.465 120.750 121.223 -0.014 0.000 2.121 14 L HA 0.080 4.420 4.340 -0.001 0.000 0.200 14 L C 2.438 179.297 176.870 -0.019 0.000 1.077 14 L CA 1.793 56.625 54.840 -0.014 0.000 0.766 14 L CB -1.633 40.420 42.059 -0.011 0.000 0.931 14 L HN 0.347 nan 8.230 nan 0.000 0.452 15 G N -1.136 107.651 108.800 -0.021 0.000 2.501 15 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.220 15 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.220 15 G C 1.816 176.696 174.900 -0.034 0.000 1.114 15 G CA 0.940 46.024 45.100 -0.027 0.000 0.757 15 G HN 0.536 nan 8.290 nan 0.000 0.559 16 C N -0.236 119.043 119.300 -0.035 0.000 2.522 16 C HA 0.227 4.687 4.460 -0.001 0.000 0.280 16 C C 2.762 177.729 174.990 -0.039 0.000 1.303 16 C CA 0.414 59.406 59.018 -0.044 0.000 1.709 16 C CB -0.924 26.789 27.740 -0.045 0.000 2.071 16 C HN 0.443 nan 8.230 nan 0.000 0.492 17 I N 1.162 121.716 120.570 -0.027 0.000 2.151 17 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 17 I C 2.444 178.546 176.117 -0.024 0.000 1.080 17 I CA 2.035 63.322 61.300 -0.022 0.000 1.339 17 I CB -0.455 37.536 38.000 -0.014 0.000 1.039 17 I HN 0.369 nan 8.210 nan 0.000 0.409 18 I N 0.319 120.874 120.570 -0.025 0.000 2.127 18 I HA -0.322 3.848 4.170 -0.001 0.000 0.241 18 I C 2.540 178.637 176.117 -0.033 0.000 1.075 18 I CA 1.930 63.215 61.300 -0.026 0.000 1.334 18 I CB -0.733 37.253 38.000 -0.025 0.000 1.040 18 I HN 0.261 nan 8.210 nan 0.000 0.405 19 T N -0.410 114.119 114.554 -0.041 0.000 2.833 19 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 19 T C 2.069 176.734 174.700 -0.057 0.000 1.054 19 T CA 1.635 63.703 62.100 -0.053 0.000 1.135 19 T CB -0.268 68.561 68.868 -0.065 0.000 0.869 19 T HN 0.346 nan 8.240 nan 0.000 0.466 20 S N 0.755 116.425 115.700 -0.052 0.000 2.370 20 S HA -0.022 4.448 4.470 -0.001 0.000 0.226 20 S C 1.916 176.494 174.600 -0.037 0.000 1.033 20 S CA 0.936 59.107 58.200 -0.047 0.000 1.011 20 S CB -0.391 62.788 63.200 -0.034 0.000 0.852 20 S HN 0.463 nan 8.310 nan 0.000 0.457 21 L N 0.722 121.928 121.223 -0.030 0.000 2.209 21 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 21 L C 2.827 179.682 176.870 -0.025 0.000 1.094 21 L CA 1.500 56.327 54.840 -0.023 0.000 0.790 21 L CB -0.730 41.318 42.059 -0.018 0.000 0.932 21 L HN 0.531 nan 8.230 nan 0.000 0.447 22 T N -3.938 110.597 114.554 -0.031 0.000 3.054 22 T HA 0.098 4.447 4.350 -0.001 0.000 0.259 22 T C 1.561 176.237 174.700 -0.040 0.000 1.092 22 T CA 0.630 62.711 62.100 -0.032 0.000 1.121 22 T CB 0.298 69.146 68.868 -0.032 0.000 0.912 22 T HN 0.401 nan 8.240 nan 0.000 0.489 23 G N 1.486 110.255 108.800 -0.051 0.000 2.168 23 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.257 23 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.257 23 G C 0.083 174.938 174.900 -0.075 0.000 0.997 23 G CA 0.361 45.421 45.100 -0.067 0.000 0.708 23 G HN 0.832 nan 8.290 nan 0.000 0.520 24 R N 0.199 120.659 120.500 -0.066 0.000 2.451 24 R HA 0.496 4.835 4.340 -0.001 0.000 0.307 24 R C -1.840 174.421 176.300 -0.066 0.000 0.965 24 R CA -0.730 55.332 56.100 -0.063 0.000 0.865 24 R CB 1.039 31.311 30.300 -0.047 0.000 1.174 24 R HN 0.111 nan 8.270 nan 0.000 0.455 25 D N 3.096 123.451 120.400 -0.075 0.000 2.471 25 D HA 0.201 4.840 4.640 -0.001 0.000 0.245 25 D C 0.062 176.324 176.300 -0.062 0.000 1.116 25 D CA -0.504 53.451 54.000 -0.074 0.000 0.853 25 D CB 1.491 42.233 40.800 -0.096 0.000 1.123 25 D HN 0.275 nan 8.370 nan 0.000 0.540 26 K N 2.090 122.460 120.400 -0.050 0.000 2.305 26 K HA 0.107 4.427 4.320 -0.001 0.000 0.199 26 K C 0.113 176.690 176.600 -0.039 0.000 1.047 26 K CA 0.047 56.309 56.287 -0.041 0.000 0.976 26 K CB -0.358 32.122 32.500 -0.033 0.000 0.765 26 K HN 0.529 nan 8.250 nan 0.000 0.474 27 N N 2.429 121.104 118.700 -0.043 0.000 2.356 27 N HA -0.106 4.633 4.740 -0.001 0.000 0.252 27 N C 0.140 175.627 175.510 -0.038 0.000 1.241 27 N CA 0.174 53.201 53.050 -0.039 0.000 0.861 27 N CB 0.338 38.799 38.487 -0.044 0.000 1.075 27 N HN 0.131 nan 8.380 nan 0.000 0.461 28 Q N 1.648 121.431 119.800 -0.029 0.000 2.364 28 Q HA 0.145 4.485 4.340 -0.001 0.000 0.267 28 Q C -0.962 175.021 176.000 -0.028 0.000 0.999 28 Q CA -0.161 55.626 55.803 -0.025 0.000 0.886 28 Q CB 0.740 29.468 28.738 -0.016 0.000 1.243 28 Q HN 0.310 nan 8.270 nan 0.000 0.415 29 V N 3.771 123.667 119.914 -0.029 0.000 2.483 29 V HA 0.408 4.528 4.120 -0.001 0.000 0.295 29 V C -0.485 175.596 176.094 -0.022 0.000 1.035 29 V CA -0.470 61.810 62.300 -0.032 0.000 0.896 29 V CB 1.804 33.603 31.823 -0.040 0.000 0.986 29 V HN 0.871 nan 8.190 nan 0.000 0.447 30 D N 1.215 121.601 120.400 -0.023 0.000 2.596 30 D HA 0.733 5.372 4.640 -0.001 0.000 0.262 30 D C -0.245 176.038 176.300 -0.029 0.000 1.210 30 D CA 0.920 54.909 54.000 -0.018 0.000 0.873 30 D CB 2.198 42.992 40.800 -0.010 0.000 1.408 30 D HN 1.054 nan 8.370 nan 0.000 0.441 31 G N 0.773 109.553 108.800 -0.032 0.000 2.663 31 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.686 31 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.686 31 G C 0.143 175.026 174.900 -0.029 0.000 1.246 31 G CA -0.057 45.012 45.100 -0.052 0.000 0.795 31 G HN 0.413 nan 8.290 nan 0.000 0.627 32 E N -1.315 118.867 120.200 -0.031 0.000 2.216 32 E HA 0.264 4.614 4.350 -0.001 0.000 0.192 32 E C 1.178 177.788 176.600 0.017 0.000 0.988 32 E CA 1.290 57.691 56.400 0.001 0.000 0.834 32 E CB 0.388 30.088 29.700 0.001 0.000 0.772 32 E HN 0.629 nan 8.360 nan 0.000 0.479 33 V N 1.834 121.745 119.914 -0.004 0.000 2.531 33 V HA 0.276 4.395 4.120 -0.001 0.000 0.301 33 V C -0.566 175.522 176.094 -0.009 0.000 1.034 33 V CA -1.030 61.278 62.300 0.012 0.000 0.865 33 V CB 1.819 33.646 31.823 0.007 0.000 0.995 33 V HN -0.043 nan 8.190 nan 0.000 0.424 34 Q N 2.748 122.549 119.800 0.002 0.000 2.245 34 Q HA 0.598 4.937 4.340 -0.001 0.000 0.256 34 Q C -0.668 175.295 176.000 -0.062 0.000 0.942 34 Q CA -0.592 55.190 55.803 -0.036 0.000 0.896 34 Q CB 2.539 31.254 28.738 -0.038 0.000 1.272 34 Q HN 0.542 nan 8.270 nan 0.000 0.442 35 V N 3.908 123.764 119.914 -0.097 0.000 2.370 35 V HA 0.429 4.549 4.120 -0.001 0.000 0.279 35 V C 0.108 176.069 176.094 -0.221 0.000 1.029 35 V CA -0.457 61.760 62.300 -0.138 0.000 0.870 35 V CB 0.810 32.570 31.823 -0.105 0.000 0.984 35 V HN 0.534 nan 8.190 nan 0.000 0.451 36 L N 3.661 124.657 121.223 -0.378 0.000 2.333 36 L HA 0.786 5.125 4.340 -0.001 0.000 0.269 36 L C -0.089 176.404 176.870 -0.628 0.000 1.010 36 L CA -0.310 54.197 54.840 -0.555 0.000 0.818 36 L CB 2.238 43.810 42.059 -0.812 0.000 1.306 36 L HN 0.651 nan 8.230 nan 0.000 0.430 37 S N 0.003 115.448 115.700 -0.425 0.000 2.540 37 S HA 0.738 5.208 4.470 -0.001 0.000 0.275 37 S C -0.468 174.071 174.600 -0.101 0.000 1.123 37 S CA -0.398 57.659 58.200 -0.238 0.000 0.907 37 S CB 1.727 64.846 63.200 -0.136 0.000 1.081 37 S HN 0.770 nan 8.310 nan 0.000 0.476 38 T N 1.048 115.628 114.554 0.043 0.000 2.819 38 T HA 0.756 5.105 4.350 -0.001 0.000 0.271 38 T C 1.604 176.330 174.700 0.044 0.000 0.986 38 T CA -0.091 62.052 62.100 0.072 0.000 0.989 38 T CB 0.331 69.289 68.868 0.149 0.000 1.396 38 T HN 0.789 nan 8.240 nan 0.000 0.597 39 A N 0.620 123.464 122.820 0.040 0.000 1.883 39 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 39 A C 2.402 180.009 177.584 0.038 0.000 1.186 39 A CA 2.492 54.546 52.037 0.028 0.000 0.624 39 A CB -1.648 17.366 19.000 0.023 0.000 0.822 39 A HN 1.113 nan 8.150 nan 0.000 0.444 40 T N -3.239 111.348 114.554 0.054 0.000 3.001 40 T HA 0.336 4.686 4.350 -0.001 0.000 0.251 40 T C 0.372 175.116 174.700 0.073 0.000 1.040 40 T CA 0.407 62.539 62.100 0.053 0.000 0.985 40 T CB -0.118 68.776 68.868 0.044 0.000 1.011 40 T HN 0.772 nan 8.240 nan 0.000 0.509 41 Q N -0.646 119.221 119.800 0.112 0.000 2.633 41 Q HA 0.660 5.000 4.340 -0.001 0.000 0.289 41 Q C -1.717 174.412 176.000 0.215 0.000 0.940 41 Q CA -1.014 54.880 55.803 0.152 0.000 0.785 41 Q CB 1.330 30.163 28.738 0.159 0.000 1.467 41 Q HN -0.009 nan 8.270 nan 0.000 0.401 42 S N 0.324 116.140 115.700 0.193 0.000 2.568 42 S HA 0.969 5.438 4.470 -0.001 0.000 0.302 42 S C -1.392 173.365 174.600 0.262 0.000 1.082 42 S CA -0.364 57.890 58.200 0.089 0.000 1.009 42 S CB 0.704 63.898 63.200 -0.010 0.000 1.069 42 S HN 0.550 nan 8.310 nan 0.000 0.500 43 F N 0.450 120.385 119.950 -0.025 0.000 3.250 43 F HA 0.663 5.190 4.527 -0.001 0.000 0.326 43 F C -2.044 173.751 175.800 -0.008 0.000 1.154 43 F CA -1.334 56.649 58.000 -0.028 0.000 0.870 43 F CB 0.564 39.532 39.000 -0.054 0.000 1.476 43 F HN 0.399 nan 8.300 nan 0.000 0.491 44 L N 1.137 122.482 121.223 0.203 0.000 2.333 44 L HA 0.943 5.282 4.340 -0.001 0.000 0.263 44 L C -0.796 176.192 176.870 0.198 0.000 1.014 44 L CA -1.299 53.602 54.840 0.103 0.000 0.820 44 L CB 1.995 44.116 42.059 0.103 0.000 1.352 44 L HN 1.016 nan 8.230 nan 0.000 0.421 45 A N 0.505 123.414 122.820 0.148 0.000 2.422 45 A HA 0.784 5.103 4.320 -0.001 0.000 0.302 45 A C -0.807 176.881 177.584 0.173 0.000 1.041 45 A CA -0.413 51.753 52.037 0.215 0.000 0.708 45 A CB 1.765 20.922 19.000 0.262 0.000 1.257 45 A HN 0.576 nan 8.150 nan 0.000 0.414 46 T N 1.614 116.301 114.554 0.222 0.000 2.779 46 T HA 0.413 4.762 4.350 -0.001 0.000 0.280 46 T C -0.342 174.510 174.700 0.252 0.000 0.987 46 T CA -0.158 62.061 62.100 0.197 0.000 0.966 46 T CB 0.431 69.411 68.868 0.187 0.000 0.933 46 T HN 0.698 nan 8.240 nan 0.000 0.442 47 C N 4.013 123.418 119.300 0.176 0.000 2.394 47 C HA 0.658 5.117 4.460 -0.001 0.000 0.362 47 C C 0.302 175.416 174.990 0.206 0.000 1.268 47 C CA -0.795 58.324 59.018 0.169 0.000 1.828 47 C CB -1.013 26.782 27.740 0.091 0.000 2.442 47 C HN 0.658 nan 8.230 nan 0.000 0.549 48 V N 4.170 124.271 119.914 0.312 0.000 2.612 48 V HA 0.375 4.494 4.120 -0.001 0.000 0.301 48 V C 0.054 176.323 176.094 0.292 0.000 1.059 48 V CA -0.673 61.798 62.300 0.285 0.000 0.886 48 V CB 1.296 33.297 31.823 0.297 0.000 1.007 48 V HN 1.057 nan 8.190 nan 0.000 0.426 49 N N 3.674 122.470 118.700 0.161 0.000 2.714 49 N HA -0.241 4.499 4.740 -0.001 0.000 0.252 49 N C 1.116 176.703 175.510 0.129 0.000 1.014 49 N CA 0.583 53.711 53.050 0.130 0.000 0.735 49 N CB -0.606 37.962 38.487 0.136 0.000 0.924 49 N HN 1.505 nan 8.380 nan 0.000 0.540 50 G N -2.122 106.736 108.800 0.096 0.000 2.162 50 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 50 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 50 G C 0.056 174.968 174.900 0.021 0.000 0.976 50 G CA 0.374 45.509 45.100 0.057 0.000 0.655 50 G HN 0.419 nan 8.290 nan 0.000 0.533 51 V N 0.525 120.432 119.914 -0.011 0.000 2.459 51 V HA 0.453 4.572 4.120 -0.001 0.000 0.295 51 V C 0.822 176.715 176.094 -0.335 0.000 1.029 51 V CA -0.821 61.312 62.300 -0.279 0.000 0.874 51 V CB 1.762 33.172 31.823 -0.689 0.000 0.985 51 V HN 0.329 nan 8.190 nan 0.000 0.438 52 C N 5.503 124.687 119.300 -0.193 0.000 2.520 52 C HA 0.268 4.727 4.460 -0.001 0.000 0.369 52 C C 0.001 174.927 174.990 -0.107 0.000 1.244 52 C CA -0.775 58.237 59.018 -0.011 0.000 1.677 52 C CB -1.376 26.488 27.740 0.208 0.000 2.324 52 C HN 0.821 nan 8.230 nan 0.000 0.557 53 W N 3.107 124.489 121.300 0.136 0.000 2.417 53 W HA 0.573 5.233 4.660 -0.001 0.000 0.317 53 W C 0.680 177.251 176.519 0.086 0.000 1.121 53 W CA -0.043 57.342 57.345 0.065 0.000 1.208 53 W CB 1.210 30.699 29.460 0.047 0.000 1.253 53 W HN 0.569 nan 8.180 nan 0.000 0.533 54 T N 0.625 115.337 114.554 0.263 0.000 2.645 54 T HA 0.520 4.870 4.350 -0.001 0.000 0.300 54 T C -1.127 173.612 174.700 0.065 0.000 1.210 54 T CA -0.669 61.554 62.100 0.204 0.000 1.034 54 T CB 0.427 69.495 68.868 0.333 0.000 1.537 54 T HN 0.339 nan 8.240 nan 0.000 0.492 55 V N 1.439 121.307 119.914 -0.078 0.000 2.617 55 V HA 0.525 4.645 4.120 -0.001 0.000 0.298 55 V C 1.039 176.962 176.094 -0.284 0.000 1.048 55 V CA -0.498 61.682 62.300 -0.200 0.000 0.964 55 V CB 0.834 32.389 31.823 -0.447 0.000 1.004 55 V HN 0.929 nan 8.190 nan 0.000 0.466 56 Y N 3.452 123.628 120.300 -0.205 0.000 2.207 56 Y HA -0.233 4.316 4.550 -0.001 0.000 0.287 56 Y C 2.585 178.365 175.900 -0.199 0.000 1.156 56 Y CA 2.624 60.627 58.100 -0.162 0.000 1.182 56 Y CB -0.213 38.209 38.460 -0.063 0.000 0.979 56 Y HN 0.929 nan 8.280 nan 0.000 0.521 57 H N -2.646 116.368 119.070 -0.094 0.000 2.546 57 H HA 0.111 4.667 4.556 -0.001 0.000 0.277 57 H C 1.936 177.061 175.328 -0.339 0.000 1.004 57 H CA 0.995 56.954 56.048 -0.148 0.000 1.231 57 H CB -0.389 29.325 29.762 -0.081 0.000 1.382 57 H HN 0.444 nan 8.280 nan 0.000 0.580 58 G N 0.526 108.770 108.800 -0.926 0.000 2.570 58 G HA2 0.116 4.075 3.960 -0.001 0.000 0.209 58 G HA3 0.116 4.075 3.960 -0.001 0.000 0.209 58 G C 1.782 176.080 174.900 -1.003 0.000 1.168 58 G CA 0.533 44.830 45.100 -1.338 0.000 0.831 58 G HN 0.515 nan 8.290 nan 0.000 0.564 59 A N -0.105 122.290 122.820 -0.708 0.000 2.132 59 A HA 0.499 4.818 4.320 -0.001 0.000 0.213 59 A C 1.944 179.389 177.584 -0.232 0.000 1.154 59 A CA 1.451 53.432 52.037 -0.092 0.000 0.753 59 A CB -0.725 18.389 19.000 0.190 0.000 0.826 59 A HN 1.646 nan 8.150 nan 0.000 0.469 60 G N 0.026 108.441 108.800 -0.642 0.000 2.596 60 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.295 60 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.295 60 G C 0.998 175.472 174.900 -0.711 0.000 1.240 60 G CA 1.458 45.985 45.100 -0.956 0.000 0.985 60 G HN 1.524 nan 8.290 nan 0.000 0.555 61 S N 0.132 115.698 115.700 -0.224 0.000 2.597 61 S HA 0.361 4.831 4.470 -0.001 0.000 0.224 61 S C 0.790 175.438 174.600 0.079 0.000 0.955 61 S CA 0.793 59.010 58.200 0.028 0.000 0.933 61 S CB 0.217 63.488 63.200 0.119 0.000 0.788 61 S HN 0.734 nan 8.310 nan 0.000 0.488 62 K N 2.823 123.280 120.400 0.094 0.000 2.336 62 K HA 0.168 4.488 4.320 -0.001 0.000 0.262 62 K C 0.595 177.390 176.600 0.324 0.000 0.992 62 K CA 0.335 56.723 56.287 0.169 0.000 0.927 62 K CB 0.213 32.802 32.500 0.149 0.000 0.956 62 K HN 0.461 nan 8.250 nan 0.000 0.495 63 T N -0.520 114.146 114.554 0.185 0.000 2.868 63 T HA 0.244 4.594 4.350 -0.001 0.000 0.292 63 T C -0.139 174.463 174.700 -0.163 0.000 1.028 63 T CA -0.932 61.237 62.100 0.115 0.000 1.059 63 T CB 0.635 69.508 68.868 0.009 0.000 0.991 63 T HN 0.304 nan 8.240 nan 0.000 0.531 64 L N 2.243 123.101 121.223 -0.609 0.000 2.275 64 L HA 0.633 4.973 4.340 -0.001 0.000 0.288 64 L C 0.424 177.028 176.870 -0.443 0.000 1.046 64 L CA -0.520 53.801 54.840 -0.865 0.000 0.805 64 L CB 0.228 41.349 42.059 -1.564 0.000 1.193 64 L HN 0.989 nan 8.230 nan 0.000 0.426 65 A N 3.939 126.565 122.820 -0.325 0.000 2.548 65 A HA 0.521 4.840 4.320 -0.001 0.000 0.247 65 A C 0.493 177.953 177.584 -0.207 0.000 1.067 65 A CA 0.701 52.611 52.037 -0.211 0.000 0.757 65 A CB -0.738 18.163 19.000 -0.166 0.000 0.996 65 A HN 0.992 nan 8.150 nan 0.000 0.504 66 G N 1.525 110.233 108.800 -0.153 0.000 2.725 66 G HA2 0.658 4.617 3.960 -0.001 0.000 0.288 66 G HA3 0.658 4.617 3.960 -0.001 0.000 0.288 66 G C -2.062 172.784 174.900 -0.089 0.000 1.399 66 G CA -0.647 44.376 45.100 -0.129 0.000 0.859 66 G HN 0.333 nan 8.290 nan 0.000 0.479 67 P HA -0.008 nan 4.420 nan 0.000 0.219 67 P C 0.735 178.008 177.300 -0.046 0.000 1.150 67 P CA 1.091 64.158 63.100 -0.054 0.000 0.814 67 P CB 0.379 32.051 31.700 -0.047 0.000 0.787 68 K N -0.036 120.336 120.400 -0.046 0.000 2.570 68 K HA 0.422 4.741 4.320 -0.001 0.000 0.210 68 K C 0.821 177.396 176.600 -0.041 0.000 1.048 68 K CA 0.083 56.347 56.287 -0.038 0.000 1.167 68 K CB 0.166 32.647 32.500 -0.032 0.000 0.892 68 K HN 0.163 nan 8.250 nan 0.000 0.480 69 G N 2.254 111.024 108.800 -0.050 0.000 2.610 69 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.304 69 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.304 69 G C -2.979 171.880 174.900 -0.068 0.000 1.309 69 G CA -1.245 43.824 45.100 -0.052 0.000 0.906 69 G HN -0.005 nan 8.290 nan 0.000 0.521 70 P HA 0.440 nan 4.420 nan 0.000 0.271 70 P C -0.163 177.094 177.300 -0.071 0.000 1.220 70 P CA 0.114 63.165 63.100 -0.081 0.000 0.768 70 P CB 0.580 32.247 31.700 -0.055 0.000 0.848 71 I N 2.604 123.105 120.570 -0.114 0.000 2.342 71 I HA 0.145 4.315 4.170 -0.001 0.000 0.291 71 I C 1.014 177.161 176.117 0.049 0.000 1.010 71 I CA -0.069 61.193 61.300 -0.064 0.000 1.308 71 I CB 0.752 38.676 38.000 -0.125 0.000 1.400 71 I HN 0.187 nan 8.210 nan 0.000 0.488 72 T N 6.047 120.658 114.554 0.094 0.000 2.907 72 T HA 0.130 4.479 4.350 -0.001 0.000 0.298 72 T C 0.096 174.931 174.700 0.225 0.000 1.017 72 T CA -0.494 61.692 62.100 0.142 0.000 1.118 72 T CB 0.492 69.391 68.868 0.051 0.000 0.948 72 T HN 0.496 nan 8.240 nan 0.000 0.531 73 Q N 2.129 122.052 119.800 0.205 0.000 2.315 73 Q HA 0.084 4.423 4.340 -0.001 0.000 0.289 73 Q C 0.979 176.890 176.000 -0.148 0.000 1.044 73 Q CA 0.145 55.915 55.803 -0.055 0.000 0.920 73 Q CB 0.528 29.158 28.738 -0.180 0.000 1.214 73 Q HN 0.655 nan 8.270 nan 0.000 0.392 74 M N 2.284 121.706 119.600 -0.298 0.000 2.461 74 M HA 0.089 4.569 4.480 -0.001 0.000 0.255 74 M C -1.054 174.707 176.300 -0.897 0.000 1.137 74 M CA 0.645 55.605 55.300 -0.566 0.000 1.086 74 M CB 0.798 33.015 32.600 -0.639 0.000 1.356 74 M HN 0.566 nan 8.290 nan 0.000 0.487 75 Y N -0.928 119.294 120.300 -0.129 0.000 2.441 75 Y HA 0.417 4.967 4.550 -0.001 0.000 0.334 75 Y C -0.940 174.934 175.900 -0.042 0.000 1.061 75 Y CA -1.257 56.822 58.100 -0.036 0.000 1.032 75 Y CB 1.942 40.441 38.460 0.065 0.000 1.266 75 Y HN -0.208 nan 8.280 nan 0.000 0.441 76 T N 2.384 117.031 114.554 0.155 0.000 3.170 76 T HA 0.298 4.647 4.350 -0.001 0.000 0.315 76 T C -1.145 173.591 174.700 0.060 0.000 0.967 76 T CA -0.920 61.235 62.100 0.092 0.000 1.024 76 T CB 0.814 69.720 68.868 0.064 0.000 1.018 76 T HN 0.638 nan 8.240 nan 0.000 0.449 77 N N 2.609 121.331 118.700 0.037 0.000 2.617 77 N HA 0.358 5.098 4.740 -0.001 0.000 0.263 77 N C 1.066 176.494 175.510 -0.136 0.000 1.074 77 N CA -0.421 52.608 53.050 -0.035 0.000 0.841 77 N CB 0.940 39.431 38.487 0.005 0.000 1.221 77 N HN 0.237 nan 8.380 nan 0.000 0.529 78 V N 1.983 121.712 119.914 -0.310 0.000 2.392 78 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 78 V C 1.293 177.233 176.094 -0.257 0.000 1.059 78 V CA 1.576 63.544 62.300 -0.554 0.000 1.051 78 V CB -0.238 31.218 31.823 -0.611 0.000 0.658 78 V HN 0.688 nan 8.190 nan 0.000 0.455 79 D N -0.877 119.428 120.400 -0.158 0.000 2.289 79 D HA -0.075 4.565 4.640 -0.001 0.000 0.207 79 D C 2.225 178.487 176.300 -0.063 0.000 0.966 79 D CA 0.643 54.585 54.000 -0.097 0.000 0.868 79 D CB -0.020 40.732 40.800 -0.081 0.000 0.943 79 D HN 0.468 nan 8.370 nan 0.000 0.514 80 Q N 0.155 119.922 119.800 -0.055 0.000 2.435 80 Q HA -0.073 4.267 4.340 -0.001 0.000 0.207 80 Q C -0.205 175.795 176.000 0.001 0.000 0.956 80 Q CA 0.257 56.041 55.803 -0.033 0.000 0.917 80 Q CB 0.353 29.071 28.738 -0.033 0.000 0.997 80 Q HN 0.020 nan 8.270 nan 0.000 0.497 81 D N -0.336 120.073 120.400 0.014 0.000 2.800 81 D HA -0.191 4.449 4.640 -0.001 0.000 0.232 81 D C -1.546 174.815 176.300 0.102 0.000 1.137 81 D CA 0.426 54.485 54.000 0.099 0.000 0.718 81 D CB -0.980 39.901 40.800 0.136 0.000 1.084 81 D HN 0.126 nan 8.370 nan 0.000 0.432 82 L N 0.234 121.512 121.223 0.092 0.000 2.362 82 L HA 0.724 5.063 4.340 -0.001 0.000 0.275 82 L C -0.615 176.348 176.870 0.156 0.000 0.998 82 L CA -0.818 54.094 54.840 0.120 0.000 0.820 82 L CB 1.991 44.104 42.059 0.089 0.000 1.270 82 L HN 0.032 nan 8.230 nan 0.000 0.415 83 V N 1.131 121.111 119.914 0.110 0.000 3.040 83 V HA 1.091 5.210 4.120 -0.001 0.000 0.312 83 V C -0.369 175.624 176.094 -0.168 0.000 1.115 83 V CA -0.143 62.128 62.300 -0.049 0.000 0.998 83 V CB 1.590 33.244 31.823 -0.282 0.000 1.042 83 V HN 0.981 nan 8.190 nan 0.000 0.433 84 G N 1.503 110.054 108.800 -0.415 0.000 2.731 84 G HA2 0.609 4.569 3.960 -0.001 0.000 0.298 84 G HA3 0.609 4.569 3.960 -0.001 0.000 0.298 84 G C -1.520 173.010 174.900 -0.616 0.000 1.424 84 G CA -0.550 44.124 45.100 -0.710 0.000 1.029 84 G HN 0.720 nan 8.290 nan 0.000 0.518 85 W N 0.989 122.133 121.300 -0.260 0.000 2.578 85 W HA 0.412 5.072 4.660 -0.001 0.000 0.346 85 W C -2.338 174.048 176.519 -0.222 0.000 1.075 85 W CA -2.349 54.879 57.345 -0.195 0.000 1.233 85 W CB 1.812 31.197 29.460 -0.124 0.000 1.358 85 W HN 0.274 nan 8.180 nan 0.000 0.574 86 P HA 0.023 nan 4.420 nan 0.000 0.264 86 P C -0.172 177.141 177.300 0.022 0.000 1.193 86 P CA 0.418 63.521 63.100 0.004 0.000 0.763 86 P CB 0.299 31.997 31.700 -0.004 0.000 0.810 87 A N 6.004 128.824 122.820 0.000 0.000 2.492 87 A HA 0.347 4.666 4.320 -0.001 0.000 0.254 87 A C -1.834 175.745 177.584 -0.008 0.000 1.091 87 A CA -0.897 51.143 52.037 0.004 0.000 0.768 87 A CB -1.174 17.831 19.000 0.009 0.000 1.028 87 A HN 0.413 nan 8.150 nan 0.000 0.498 88 P HA 0.240 nan 4.420 nan 0.000 0.269 88 P C -2.551 174.734 177.300 -0.024 0.000 1.217 88 P CA -0.855 62.222 63.100 -0.037 0.000 0.783 88 P CB -0.339 31.324 31.700 -0.062 0.000 0.898 89 P HA 0.156 nan 4.420 nan 0.000 0.266 89 P C 0.855 178.146 177.300 -0.015 0.000 1.215 89 P CA 0.965 64.055 63.100 -0.016 0.000 0.763 89 P CB 0.005 31.695 31.700 -0.017 0.000 0.806 90 G N 2.324 111.119 108.800 -0.008 0.000 2.218 90 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.216 90 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.216 90 G C 0.416 175.312 174.900 -0.007 0.000 0.994 90 G CA -0.118 44.978 45.100 -0.007 0.000 0.637 90 G HN 0.820 nan 8.290 nan 0.000 0.505 91 A N 0.604 123.420 122.820 -0.007 0.000 2.498 91 A HA 0.609 4.929 4.320 -0.001 0.000 0.239 91 A C 0.730 178.319 177.584 0.008 0.000 1.068 91 A CA 0.378 52.414 52.037 -0.002 0.000 0.766 91 A CB 0.133 19.134 19.000 0.002 0.000 1.003 91 A HN 0.504 nan 8.150 nan 0.000 0.497 92 R N 2.176 122.682 120.500 0.009 0.000 2.196 92 R HA 0.265 4.604 4.340 -0.001 0.000 0.340 92 R C -0.076 176.241 176.300 0.029 0.000 1.043 92 R CA -0.058 56.051 56.100 0.015 0.000 0.883 92 R CB 1.036 31.340 30.300 0.007 0.000 1.078 92 R HN 0.659 nan 8.270 nan 0.000 0.462 93 S N 3.971 119.691 115.700 0.034 0.000 2.531 93 S HA 0.194 4.663 4.470 -0.001 0.000 0.279 93 S C 0.459 175.086 174.600 0.044 0.000 1.305 93 S CA -0.267 57.962 58.200 0.049 0.000 1.058 93 S CB 0.367 63.595 63.200 0.045 0.000 0.899 93 S HN 0.407 nan 8.310 nan 0.000 0.493 94 M N 3.046 122.682 119.600 0.059 0.000 2.368 94 M HA 0.287 4.766 4.480 -0.001 0.000 0.311 94 M C 0.086 176.389 176.300 0.006 0.000 1.168 94 M CA -0.330 54.996 55.300 0.044 0.000 1.044 94 M CB 1.255 33.892 32.600 0.063 0.000 1.506 94 M HN 0.458 nan 8.290 nan 0.000 0.475 95 T N 1.892 116.410 114.554 -0.060 0.000 2.797 95 T HA 0.438 4.787 4.350 -0.001 0.000 0.279 95 T C -2.497 172.079 174.700 -0.207 0.000 0.991 95 T CA -1.332 60.652 62.100 -0.193 0.000 0.979 95 T CB 1.280 69.892 68.868 -0.428 0.000 0.943 95 T HN 0.319 nan 8.240 nan 0.000 0.444 96 P HA 0.123 nan 4.420 nan 0.000 0.265 96 P C -0.363 176.904 177.300 -0.056 0.000 1.193 96 P CA -0.461 62.593 63.100 -0.077 0.000 0.765 96 P CB 0.296 31.959 31.700 -0.061 0.000 0.823 97 c N 3.498 122.123 118.600 0.043 0.000 2.388 97 c HA 0.490 5.060 4.570 -0.001 0.000 0.362 97 c C 1.429 175.556 174.090 0.062 0.000 1.266 97 c CA 0.546 56.945 56.329 0.116 0.000 2.028 97 c CB -0.452 42.132 42.510 0.123 0.000 2.440 97 c HN 0.795 nan 8.230 nan 0.000 0.547 98 T N -0.004 114.593 114.554 0.071 0.000 3.080 98 T HA 0.006 4.355 4.350 -0.001 0.000 0.280 98 T C 1.296 176.022 174.700 0.043 0.000 0.926 98 T CA 0.639 62.765 62.100 0.043 0.000 0.883 98 T CB -0.876 68.009 68.868 0.029 0.000 1.194 98 T HN 0.953 nan 8.240 nan 0.000 0.541 99 C N 2.121 121.453 119.300 0.053 0.000 2.472 99 C HA 0.528 4.988 4.460 -0.001 0.000 0.278 99 C C 2.184 177.192 174.990 0.030 0.000 1.447 99 C CA -0.138 58.903 59.018 0.038 0.000 1.773 99 C CB -1.799 25.963 27.740 0.036 0.000 1.793 99 C HN 1.039 nan 8.230 nan 0.000 0.544 100 G N 1.558 110.378 108.800 0.033 0.000 2.314 100 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.292 100 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.292 100 G C 0.092 175.006 174.900 0.023 0.000 1.059 100 G CA 0.649 45.767 45.100 0.029 0.000 0.982 100 G HN 1.012 nan 8.290 nan 0.000 0.505 101 S N -1.047 114.666 115.700 0.021 0.000 2.579 101 S HA 0.526 4.995 4.470 -0.001 0.000 0.275 101 S C 1.713 176.318 174.600 0.009 0.000 1.345 101 S CA 0.728 58.938 58.200 0.017 0.000 1.031 101 S CB 1.350 64.565 63.200 0.024 0.000 0.892 101 S HN 0.899 nan 8.310 nan 0.000 0.529 102 S N 1.727 117.428 115.700 0.002 0.000 2.425 102 S HA 0.075 4.544 4.470 -0.001 0.000 0.225 102 S C 0.043 174.619 174.600 -0.041 0.000 1.024 102 S CA 0.409 58.604 58.200 -0.009 0.000 0.951 102 S CB -0.221 62.975 63.200 -0.007 0.000 0.796 102 S HN 0.779 nan 8.310 nan 0.000 0.498 103 D N 1.676 122.042 120.400 -0.055 0.000 2.274 103 D HA 0.417 5.057 4.640 -0.001 0.000 0.239 103 D C -0.482 175.678 176.300 -0.233 0.000 1.104 103 D CA -0.031 53.877 54.000 -0.152 0.000 0.840 103 D CB 1.437 42.160 40.800 -0.129 0.000 1.100 103 D HN 0.300 nan 8.370 nan 0.000 0.477 104 L N 1.601 122.602 121.223 -0.371 0.000 2.298 104 L HA 0.528 4.867 4.340 -0.001 0.000 0.268 104 L C -0.926 175.546 176.870 -0.662 0.000 1.010 104 L CA -1.070 53.572 54.840 -0.330 0.000 0.812 104 L CB 1.101 43.025 42.059 -0.225 0.000 1.331 104 L HN 0.264 nan 8.230 nan 0.000 0.450 105 Y N 0.891 121.138 120.300 -0.089 0.000 2.331 105 Y HA 0.419 4.968 4.550 -0.001 0.000 0.326 105 Y C -0.611 175.237 175.900 -0.087 0.000 1.020 105 Y CA -0.641 57.417 58.100 -0.071 0.000 1.136 105 Y CB 1.788 40.220 38.460 -0.045 0.000 1.157 105 Y HN 0.218 nan 8.280 nan 0.000 0.444 106 L N 4.631 125.854 121.223 0.001 0.000 2.290 106 L HA 0.601 4.940 4.340 -0.001 0.000 0.284 106 L C -0.872 176.009 176.870 0.018 0.000 1.078 106 L CA -0.396 54.414 54.840 -0.051 0.000 0.815 106 L CB 0.755 42.712 42.059 -0.170 0.000 1.162 106 L HN 0.436 nan 8.230 nan 0.000 0.435 107 V N 4.910 124.838 119.914 0.024 0.000 2.364 107 V HA 0.382 4.502 4.120 -0.001 0.000 0.272 107 V C 0.687 176.801 176.094 0.034 0.000 1.036 107 V CA -0.248 62.077 62.300 0.041 0.000 0.880 107 V CB 0.933 32.776 31.823 0.033 0.000 0.991 107 V HN 0.954 nan 8.190 nan 0.000 0.460 108 T N 2.387 116.962 114.554 0.035 0.000 2.847 108 T HA 0.284 4.633 4.350 -0.001 0.000 0.279 108 T C 1.278 175.931 174.700 -0.078 0.000 0.984 108 T CA -0.456 61.630 62.100 -0.023 0.000 0.988 108 T CB 0.780 69.613 68.868 -0.059 0.000 1.040 108 T HN 0.740 nan 8.240 nan 0.000 0.528 109 R N 0.002 120.371 120.500 -0.218 0.000 2.241 109 R HA -0.098 4.241 4.340 -0.001 0.000 0.224 109 R C 1.063 177.218 176.300 -0.242 0.000 1.101 109 R CA 1.211 57.163 56.100 -0.246 0.000 0.995 109 R CB -0.682 29.430 30.300 -0.314 0.000 0.870 109 R HN 0.729 nan 8.270 nan 0.000 0.463 110 H N 0.521 119.575 119.070 -0.027 0.000 2.533 110 H HA 0.298 4.854 4.556 -0.001 0.000 0.271 110 H C 0.936 176.294 175.328 0.050 0.000 1.000 110 H CA 0.441 56.498 56.048 0.015 0.000 1.149 110 H CB 0.594 30.374 29.762 0.030 0.000 1.375 110 H HN 0.424 nan 8.280 nan 0.000 0.582 111 A N 1.110 123.994 122.820 0.106 0.000 2.860 111 A HA -0.200 4.119 4.320 -0.001 0.000 0.267 111 A C -0.383 177.277 177.584 0.127 0.000 1.421 111 A CA 0.848 52.940 52.037 0.092 0.000 0.831 111 A CB -1.789 17.270 19.000 0.098 0.000 1.041 111 A HN 0.346 nan 8.150 nan 0.000 0.623 112 D N -0.821 119.680 120.400 0.168 0.000 2.253 112 D HA 0.546 5.185 4.640 -0.001 0.000 0.249 112 D C 0.011 176.398 176.300 0.146 0.000 1.049 112 D CA -0.072 54.038 54.000 0.183 0.000 0.929 112 D CB 1.646 42.626 40.800 0.299 0.000 1.176 112 D HN 0.246 nan 8.370 nan 0.000 0.437 113 V N 2.898 122.890 119.914 0.130 0.000 2.350 113 V HA 0.355 4.474 4.120 -0.001 0.000 0.285 113 V C 0.116 176.305 176.094 0.159 0.000 1.014 113 V CA -0.615 61.761 62.300 0.127 0.000 0.831 113 V CB 1.008 32.885 31.823 0.090 0.000 1.000 113 V HN 0.353 nan 8.190 nan 0.000 0.433 114 I N 7.005 127.660 120.570 0.143 0.000 2.362 114 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 114 I C -2.459 173.674 176.117 0.027 0.000 0.994 114 I CA -2.243 59.114 61.300 0.094 0.000 1.158 114 I CB 2.509 40.553 38.000 0.073 0.000 1.315 114 I HN 0.367 nan 8.210 nan 0.000 0.451 115 P HA 0.083 nan 4.420 nan 0.000 0.267 115 P C -0.775 176.385 177.300 -0.233 0.000 1.209 115 P CA 0.119 63.075 63.100 -0.239 0.000 0.763 115 P CB 0.622 32.249 31.700 -0.120 0.000 0.816 116 V N 4.495 124.206 119.914 -0.338 0.000 2.823 116 V HA 0.524 4.644 4.120 -0.001 0.000 0.312 116 V C 0.136 176.106 176.094 -0.207 0.000 1.072 116 V CA -0.818 61.354 62.300 -0.214 0.000 0.937 116 V CB 2.338 34.051 31.823 -0.183 0.000 1.013 116 V HN 0.342 nan 8.190 nan 0.000 0.430 117 R N 2.986 123.418 120.500 -0.114 0.000 2.265 117 R HA 0.489 4.829 4.340 -0.001 0.000 0.328 117 R C -0.220 176.065 176.300 -0.025 0.000 0.969 117 R CA -0.600 55.453 56.100 -0.078 0.000 0.832 117 R CB 0.573 30.842 30.300 -0.052 0.000 1.139 117 R HN 0.709 nan 8.270 nan 0.000 0.457 118 R N 3.007 123.500 120.500 -0.011 0.000 2.502 118 R HA 0.031 4.371 4.340 -0.001 0.000 0.292 118 R C -0.089 176.240 176.300 0.049 0.000 0.998 118 R CA 0.593 56.729 56.100 0.059 0.000 1.056 118 R CB 0.525 30.863 30.300 0.063 0.000 0.939 118 R HN 0.656 nan 8.270 nan 0.000 0.411 119 R N 2.745 123.284 120.500 0.064 0.000 2.404 119 R HA 0.311 4.651 4.340 -0.001 0.000 0.237 119 R C 0.283 176.595 176.300 0.021 0.000 0.907 119 R CA 0.461 56.580 56.100 0.032 0.000 1.063 119 R CB 1.253 31.567 30.300 0.024 0.000 1.134 119 R HN 0.838 nan 8.270 nan 0.000 0.529 120 G N -0.056 108.764 108.800 0.034 0.000 2.317 120 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.293 120 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.293 120 G C -0.660 174.237 174.900 -0.004 0.000 1.287 120 G CA -0.530 44.572 45.100 0.002 0.000 0.850 120 G HN -0.180 nan 8.290 nan 0.000 0.515 121 D N -0.135 120.234 120.400 -0.053 0.000 2.123 121 D HA -0.079 4.560 4.640 -0.001 0.000 0.196 121 D C 2.285 178.427 176.300 -0.264 0.000 0.992 121 D CA 2.308 56.267 54.000 -0.070 0.000 0.833 121 D CB 0.084 40.837 40.800 -0.078 0.000 0.954 121 D HN 0.593 nan 8.370 nan 0.000 0.455 122 S N -1.358 114.048 115.700 -0.490 0.000 2.937 122 S HA 0.309 4.779 4.470 -0.001 0.000 0.252 122 S C 0.225 174.251 174.600 -0.957 0.000 1.022 122 S CA -0.699 56.836 58.200 -1.109 0.000 1.079 122 S CB 0.946 63.784 63.200 -0.604 0.000 1.035 122 S HN -0.084 nan 8.310 nan 0.000 0.594 123 R N 0.640 120.880 120.500 -0.434 0.000 2.686 123 R HA 0.798 5.138 4.340 -0.001 0.000 0.286 123 R C -0.519 175.876 176.300 0.158 0.000 0.969 123 R CA 0.055 56.103 56.100 -0.087 0.000 0.898 123 R CB 1.699 31.963 30.300 -0.059 0.000 1.183 123 R HN 0.310 nan 8.270 nan 0.000 0.456 124 G N 0.601 109.518 108.800 0.195 0.000 2.731 124 G HA2 0.405 4.365 3.960 -0.001 0.000 0.298 124 G HA3 0.405 4.365 3.960 -0.001 0.000 0.298 124 G C -1.517 173.426 174.900 0.071 0.000 1.424 124 G CA -0.481 44.718 45.100 0.165 0.000 1.029 124 G HN 0.499 nan 8.290 nan 0.000 0.518 125 S N 0.975 116.691 115.700 0.027 0.000 2.508 125 S HA 0.529 4.998 4.470 -0.001 0.000 0.284 125 S C 0.339 174.925 174.600 -0.023 0.000 1.192 125 S CA -0.686 57.517 58.200 0.005 0.000 1.070 125 S CB 0.432 63.631 63.200 -0.001 0.000 1.004 125 S HN 0.448 nan 8.310 nan 0.000 0.493 126 L N 6.482 127.693 121.223 -0.019 0.000 2.385 126 L HA 0.202 4.541 4.340 -0.001 0.000 0.281 126 L C 1.405 178.256 176.870 -0.032 0.000 1.106 126 L CA -0.310 54.509 54.840 -0.034 0.000 0.856 126 L CB 0.336 42.385 42.059 -0.016 0.000 1.186 126 L HN 0.775 nan 8.230 nan 0.000 0.453 127 L N 1.463 122.657 121.223 -0.048 0.000 2.187 127 L HA -0.134 4.205 4.340 -0.001 0.000 0.213 127 L C 1.084 177.938 176.870 -0.028 0.000 1.100 127 L CA 1.148 55.964 54.840 -0.040 0.000 0.765 127 L CB -0.229 41.799 42.059 -0.052 0.000 0.904 127 L HN 0.560 nan 8.230 nan 0.000 0.437 128 S N -1.224 114.460 115.700 -0.027 0.000 2.647 128 S HA 0.440 4.909 4.470 -0.001 0.000 0.300 128 S C -2.419 172.168 174.600 -0.022 0.000 1.129 128 S CA -1.441 56.744 58.200 -0.025 0.000 1.029 128 S CB 1.467 64.650 63.200 -0.029 0.000 1.007 128 S HN -0.199 nan 8.310 nan 0.000 0.484 129 P HA 0.371 nan 4.420 nan 0.000 0.267 129 P C -0.768 176.523 177.300 -0.015 0.000 1.200 129 P CA -0.229 62.868 63.100 -0.005 0.000 0.772 129 P CB 0.465 32.165 31.700 -0.001 0.000 0.855 130 R N 2.663 123.171 120.500 0.013 0.000 2.795 130 R HA 0.543 4.883 4.340 -0.001 0.000 0.275 130 R C -2.575 173.767 176.300 0.071 0.000 0.981 130 R CA -2.261 53.843 56.100 0.007 0.000 0.917 130 R CB 0.739 31.067 30.300 0.047 0.000 1.202 130 R HN 0.249 nan 8.270 nan 0.000 0.469 131 P HA -0.062 nan 4.420 nan 0.000 0.265 131 P C 0.536 177.953 177.300 0.194 0.000 1.193 131 P CA 0.036 63.208 63.100 0.120 0.000 0.765 131 P CB 0.557 32.327 31.700 0.116 0.000 0.823 132 V N 2.703 122.708 119.914 0.153 0.000 2.324 132 V HA -0.292 3.828 4.120 -0.001 0.000 0.250 132 V C 2.338 178.539 176.094 0.179 0.000 1.060 132 V CA 2.792 65.190 62.300 0.163 0.000 1.042 132 V CB -1.481 30.410 31.823 0.114 0.000 0.650 132 V HN 0.717 nan 8.190 nan 0.000 0.450 133 S N -0.404 115.393 115.700 0.161 0.000 2.400 133 S HA -0.317 4.152 4.470 -0.001 0.000 0.232 133 S C 1.971 176.698 174.600 0.211 0.000 1.025 133 S CA 1.895 60.189 58.200 0.156 0.000 0.993 133 S CB -0.876 62.401 63.200 0.128 0.000 0.808 133 S HN 0.681 nan 8.310 nan 0.000 0.478 134 Y N 2.235 122.617 120.300 0.136 0.000 2.274 134 Y HA 0.104 4.654 4.550 -0.001 0.000 0.290 134 Y C 1.854 177.922 175.900 0.280 0.000 1.145 134 Y CA 1.221 59.433 58.100 0.186 0.000 1.203 134 Y CB -0.267 38.255 38.460 0.104 0.000 0.984 134 Y HN 0.229 nan 8.280 nan 0.000 0.533 135 L N 0.092 121.416 121.223 0.169 0.000 2.375 135 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 135 L C 0.867 177.844 176.870 0.177 0.000 1.108 135 L CA 0.133 55.074 54.840 0.168 0.000 0.830 135 L CB -0.328 41.953 42.059 0.370 0.000 0.959 135 L HN -0.093 nan 8.230 nan 0.000 0.457 136 K N 1.084 121.564 120.400 0.134 0.000 2.451 136 K HA 0.209 4.529 4.320 -0.001 0.000 0.280 136 K C 0.932 177.567 176.600 0.058 0.000 1.020 136 K CA 0.940 57.285 56.287 0.096 0.000 1.008 136 K CB 0.304 32.859 32.500 0.093 0.000 0.917 136 K HN 0.230 nan 8.250 nan 0.000 0.478 137 G N 2.236 111.074 108.800 0.062 0.000 2.175 137 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 137 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 137 G C 0.611 175.537 174.900 0.044 0.000 0.982 137 G CA 0.440 45.574 45.100 0.056 0.000 0.641 137 G HN 0.532 nan 8.290 nan 0.000 0.527 138 S N 0.252 116.001 115.700 0.081 0.000 2.539 138 S HA 0.364 4.834 4.470 -0.001 0.000 0.221 138 S C 1.254 176.000 174.600 0.245 0.000 0.987 138 S CA 0.598 58.895 58.200 0.162 0.000 0.929 138 S CB 0.411 63.745 63.200 0.224 0.000 0.832 138 S HN 1.491 nan 8.310 nan 0.000 0.492 139 S N 1.126 116.837 115.700 0.017 0.000 2.558 139 S HA 0.408 4.878 4.470 -0.001 0.000 0.293 139 S C 1.419 176.077 174.600 0.096 0.000 1.292 139 S CA 0.486 58.623 58.200 -0.105 0.000 1.063 139 S CB 0.478 63.592 63.200 -0.143 0.000 0.831 139 S HN 0.756 nan 8.310 nan 0.000 0.499 140 G N 2.364 111.241 108.800 0.129 0.000 2.268 140 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.240 140 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.240 140 G C 0.558 175.582 174.900 0.206 0.000 1.010 140 G CA 0.006 45.219 45.100 0.189 0.000 0.618 140 G HN 1.548 nan 8.290 nan 0.000 0.516 141 G N 1.506 110.443 108.800 0.228 0.000 2.544 141 G HA2 0.539 4.498 3.960 -0.001 0.000 0.242 141 G HA3 0.539 4.498 3.960 -0.001 0.000 0.242 141 G C -1.848 173.149 174.900 0.162 0.000 1.247 141 G CA -0.094 45.116 45.100 0.183 0.000 0.840 141 G HN 0.360 nan 8.290 nan 0.000 0.578 142 P HA 0.246 nan 4.420 nan 0.000 0.280 142 P C -0.740 176.556 177.300 -0.006 0.000 1.244 142 P CA -0.530 62.600 63.100 0.051 0.000 0.784 142 P CB 1.569 33.298 31.700 0.049 0.000 0.913 143 L N 3.990 125.158 121.223 -0.091 0.000 2.276 143 L HA 0.334 4.674 4.340 -0.001 0.000 0.286 143 L C 0.419 177.221 176.870 -0.113 0.000 1.061 143 L CA -0.029 54.705 54.840 -0.177 0.000 0.807 143 L CB 0.422 42.206 42.059 -0.458 0.000 1.177 143 L HN 0.220 nan 8.230 nan 0.000 0.429 144 L N 2.334 123.546 121.223 -0.018 0.000 2.325 144 L HA 0.509 4.849 4.340 -0.001 0.000 0.278 144 L C -0.180 176.741 176.870 0.086 0.000 1.023 144 L CA -0.732 54.133 54.840 0.040 0.000 0.811 144 L CB 1.726 43.824 42.059 0.064 0.000 1.249 144 L HN 0.587 nan 8.230 nan 0.000 0.431 145 c N 2.650 121.285 118.600 0.059 0.000 2.705 145 c HA 0.109 4.679 4.570 -0.001 0.000 0.382 145 c C -0.467 173.669 174.090 0.076 0.000 1.322 145 c CA -0.622 55.750 56.329 0.071 0.000 2.290 145 c CB 0.256 42.785 42.510 0.032 0.000 2.650 145 c HN 0.671 nan 8.230 nan 0.000 0.695 146 P HA -0.096 nan 4.420 nan 0.000 0.222 146 P C 1.222 178.452 177.300 -0.116 0.000 1.147 146 P CA 1.751 64.848 63.100 -0.004 0.000 0.790 146 P CB -0.218 31.522 31.700 0.067 0.000 0.780 147 S N -1.453 114.159 115.700 -0.148 0.000 2.547 147 S HA 0.158 4.627 4.470 -0.001 0.000 0.235 147 S C 1.726 176.162 174.600 -0.273 0.000 0.980 147 S CA 0.742 58.783 58.200 -0.266 0.000 0.941 147 S CB -1.393 61.533 63.200 -0.456 0.000 0.763 147 S HN 0.332 nan 8.310 nan 0.000 0.532 148 G N 0.437 109.146 108.800 -0.152 0.000 2.157 148 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.239 148 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.239 148 G C -0.071 174.886 174.900 0.095 0.000 0.982 148 G CA 0.124 45.197 45.100 -0.045 0.000 0.650 148 G HN 0.730 nan 8.290 nan 0.000 0.527 149 H N -0.744 118.325 119.070 -0.002 0.000 2.505 149 H HA 0.501 5.056 4.556 -0.001 0.000 0.355 149 H C 0.177 175.501 175.328 -0.006 0.000 1.179 149 H CA -0.701 55.347 56.048 -0.000 0.000 1.343 149 H CB 1.718 31.480 29.762 0.001 0.000 1.501 149 H HN 0.088 nan 8.280 nan 0.000 0.569 150 V N 2.888 122.870 119.914 0.115 0.000 2.465 150 V HA -0.020 4.099 4.120 -0.001 0.000 0.279 150 V C 0.792 176.888 176.094 0.002 0.000 1.045 150 V CA -0.141 62.181 62.300 0.036 0.000 0.938 150 V CB 1.431 33.269 31.823 0.025 0.000 0.986 150 V HN 0.629 nan 8.190 nan 0.000 0.467 151 V N 2.686 122.566 119.914 -0.055 0.000 3.379 151 V HA 0.575 4.694 4.120 -0.001 0.000 0.249 151 V C 0.926 176.977 176.094 -0.072 0.000 1.184 151 V CA 0.953 63.208 62.300 -0.074 0.000 1.106 151 V CB -0.011 31.721 31.823 -0.152 0.000 0.826 151 V HN 1.022 nan 8.190 nan 0.000 0.465 152 G N 0.418 109.144 108.800 -0.123 0.000 2.441 152 G HA2 0.582 4.542 3.960 -0.001 0.000 0.294 152 G HA3 0.582 4.542 3.960 -0.001 0.000 0.294 152 G C -1.779 173.128 174.900 0.013 0.000 1.393 152 G CA -0.355 44.745 45.100 0.000 0.000 0.796 152 G HN 0.302 nan 8.290 nan 0.000 0.494 153 I N -2.517 118.139 120.570 0.143 0.000 2.740 153 I HA 0.799 4.968 4.170 -0.001 0.000 0.303 153 I C -0.746 175.560 176.117 0.316 0.000 1.044 153 I CA -1.279 60.128 61.300 0.177 0.000 1.064 153 I CB 2.260 40.357 38.000 0.161 0.000 1.249 153 I HN 0.355 nan 8.210 nan 0.000 0.433 154 F N 4.333 124.357 119.950 0.123 0.000 2.504 154 F HA 0.371 4.897 4.527 -0.001 0.000 0.369 154 F C 0.929 176.826 175.800 0.161 0.000 1.082 154 F CA -0.392 57.698 58.000 0.150 0.000 1.216 154 F CB 0.809 39.873 39.000 0.106 0.000 1.108 154 F HN 0.718 nan 8.300 nan 0.000 0.554 155 R N 3.635 124.227 120.500 0.154 0.000 2.167 155 R HA 0.620 4.959 4.340 -0.001 0.000 0.195 155 R C -0.708 175.479 176.300 -0.189 0.000 1.027 155 R CA 0.702 56.795 56.100 -0.011 0.000 1.114 155 R CB 0.367 30.720 30.300 0.089 0.000 1.075 155 R HN 0.668 nan 8.270 nan 0.000 0.538 156 A N 0.071 122.809 122.820 -0.137 0.000 2.609 156 A HA 0.770 5.090 4.320 -0.001 0.000 0.291 156 A C -1.713 175.968 177.584 0.160 0.000 1.096 156 A CA -0.493 51.477 52.037 -0.111 0.000 0.684 156 A CB 1.624 20.590 19.000 -0.058 0.000 1.282 156 A HN 0.310 nan 8.150 nan 0.000 0.412 157 A N 0.261 123.171 122.820 0.151 0.000 2.330 157 A HA 0.660 4.980 4.320 -0.001 0.000 0.327 157 A C -0.628 177.039 177.584 0.138 0.000 1.155 157 A CA -0.459 51.737 52.037 0.266 0.000 0.803 157 A CB 0.913 20.088 19.000 0.293 0.000 1.208 157 A HN 1.334 nan 8.150 nan 0.000 0.477 158 V N 2.177 122.168 119.914 0.127 0.000 2.408 158 V HA 0.443 4.562 4.120 -0.001 0.000 0.267 158 V C 0.296 176.432 176.094 0.070 0.000 1.047 158 V CA -0.096 62.249 62.300 0.075 0.000 0.937 158 V CB -0.295 31.564 31.823 0.060 0.000 0.999 158 V HN 1.233 nan 8.190 nan 0.000 0.472 159 C N 2.470 121.802 119.300 0.054 0.000 3.288 159 C HA 0.940 5.399 4.460 -0.001 0.000 0.318 159 C C -0.421 174.590 174.990 0.036 0.000 1.356 159 C CA -0.519 58.531 59.018 0.053 0.000 1.359 159 C CB 1.690 29.470 27.740 0.067 0.000 1.688 159 C HN 0.721 nan 8.230 nan 0.000 0.467 160 T N 1.290 115.865 114.554 0.034 0.000 3.237 160 T HA 0.583 4.932 4.350 -0.001 0.000 0.319 160 T C -0.485 174.231 174.700 0.026 0.000 1.037 160 T CA -0.529 61.586 62.100 0.025 0.000 1.048 160 T CB 1.149 70.029 68.868 0.020 0.000 1.081 160 T HN 1.002 nan 8.240 nan 0.000 0.455 161 R N 1.485 121.999 120.500 0.023 0.000 3.416 161 R HA -0.143 4.197 4.340 -0.001 0.000 0.263 161 R C 1.239 177.557 176.300 0.030 0.000 1.053 161 R CA 1.278 57.392 56.100 0.023 0.000 0.705 161 R CB -2.085 28.227 30.300 0.018 0.000 1.124 161 R HN 1.522 nan 8.270 nan 0.000 0.444 162 G N -2.377 106.445 108.800 0.037 0.000 2.148 162 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 162 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 162 G C 0.084 175.018 174.900 0.057 0.000 0.981 162 G CA 0.071 45.200 45.100 0.048 0.000 0.670 162 G HN 0.407 nan 8.290 nan 0.000 0.528 163 V N 0.433 120.378 119.914 0.050 0.000 2.448 163 V HA 0.810 4.929 4.120 -0.001 0.000 0.295 163 V C 0.470 176.599 176.094 0.059 0.000 1.025 163 V CA -0.364 61.967 62.300 0.051 0.000 0.859 163 V CB 1.707 33.550 31.823 0.033 0.000 0.988 163 V HN 1.108 nan 8.190 nan 0.000 0.431 164 A N 4.724 127.589 122.820 0.075 0.000 2.276 164 A HA 0.638 4.958 4.320 -0.001 0.000 0.316 164 A C 0.776 178.396 177.584 0.061 0.000 1.229 164 A CA -0.570 51.517 52.037 0.084 0.000 0.851 164 A CB 0.685 19.763 19.000 0.130 0.000 1.165 164 A HN 0.923 nan 8.150 nan 0.000 0.513 165 K N 1.425 121.855 120.400 0.050 0.000 2.380 165 K HA 0.535 4.854 4.320 -0.001 0.000 0.198 165 K C 0.256 176.875 176.600 0.031 0.000 1.070 165 K CA 0.815 57.121 56.287 0.032 0.000 1.040 165 K CB 0.626 33.140 32.500 0.024 0.000 0.903 165 K HN 0.782 nan 8.250 nan 0.000 0.549 166 A N 1.232 124.082 122.820 0.050 0.000 2.606 166 A HA 0.553 4.872 4.320 -0.001 0.000 0.293 166 A C -1.132 176.510 177.584 0.097 0.000 1.082 166 A CA -0.645 51.425 52.037 0.055 0.000 0.685 166 A CB 1.862 20.892 19.000 0.051 0.000 1.284 166 A HN 0.171 nan 8.150 nan 0.000 0.408 167 V N -0.726 119.253 119.914 0.109 0.000 2.555 167 V HA 0.755 4.874 4.120 -0.001 0.000 0.302 167 V C -0.747 175.509 176.094 0.270 0.000 1.038 167 V CA -0.570 61.861 62.300 0.218 0.000 0.887 167 V CB 1.497 33.332 31.823 0.020 0.000 0.991 167 V HN 0.926 nan 8.190 nan 0.000 0.434 168 D N 3.891 124.473 120.400 0.303 0.000 2.198 168 D HA 0.640 5.280 4.640 -0.001 0.000 0.245 168 D C -0.558 175.917 176.300 0.292 0.000 1.079 168 D CA -0.306 53.791 54.000 0.162 0.000 0.854 168 D CB 1.204 42.044 40.800 0.067 0.000 1.148 168 D HN 0.671 nan 8.370 nan 0.000 0.456 169 F N 1.488 121.516 119.950 0.130 0.000 2.620 169 F HA 0.612 5.139 4.527 -0.001 0.000 0.320 169 F C -1.014 174.817 175.800 0.052 0.000 1.069 169 F CA -1.438 56.639 58.000 0.129 0.000 0.953 169 F CB 0.801 39.877 39.000 0.126 0.000 1.322 169 F HN 0.098 nan 8.300 nan 0.000 0.479 170 I N 4.149 124.874 120.570 0.257 0.000 2.291 170 I HA 0.280 4.450 4.170 -0.001 0.000 0.292 170 I C -2.165 174.086 176.117 0.223 0.000 1.064 170 I CA -2.004 59.359 61.300 0.106 0.000 1.269 170 I CB 0.718 38.741 38.000 0.039 0.000 1.418 170 I HN 0.338 nan 8.210 nan 0.000 0.485 171 P HA -0.057 nan 4.420 nan 0.000 0.268 171 P C 0.962 178.273 177.300 0.018 0.000 1.205 171 P CA -0.012 63.225 63.100 0.228 0.000 0.771 171 P CB 1.476 33.253 31.700 0.128 0.000 0.858 172 V N 2.230 122.138 119.914 -0.010 0.000 2.944 172 V HA -0.253 3.867 4.120 -0.001 0.000 0.265 172 V C 1.999 178.000 176.094 -0.154 0.000 1.125 172 V CA 2.053 64.273 62.300 -0.132 0.000 1.145 172 V CB -1.082 30.686 31.823 -0.091 0.000 0.725 172 V HN 0.484 nan 8.190 nan 0.000 0.510 173 E N -0.067 120.079 120.200 -0.091 0.000 2.047 173 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 173 E C 2.425 178.944 176.600 -0.134 0.000 0.987 173 E CA 1.581 57.925 56.400 -0.094 0.000 0.799 173 E CB -0.392 29.276 29.700 -0.053 0.000 0.752 173 E HN 0.566 nan 8.360 nan 0.000 0.449 174 S N 0.152 115.768 115.700 -0.140 0.000 2.440 174 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 174 S C 1.728 176.178 174.600 -0.250 0.000 1.010 174 S CA 1.019 59.124 58.200 -0.159 0.000 0.972 174 S CB -0.182 62.938 63.200 -0.134 0.000 0.774 174 S HN 0.264 nan 8.310 nan 0.000 0.501 175 M N 0.539 119.904 119.600 -0.392 0.000 2.476 175 M HA -0.022 4.458 4.480 -0.001 0.000 0.262 175 M C 1.820 177.866 176.300 -0.425 0.000 1.079 175 M CA 0.943 55.833 55.300 -0.684 0.000 1.104 175 M CB -0.302 31.610 32.600 -1.147 0.000 1.409 175 M HN 0.302 nan 8.290 nan 0.000 0.467 176 E N -0.133 119.912 120.200 -0.258 0.000 2.122 176 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 176 E C 1.857 178.382 176.600 -0.125 0.000 0.977 176 E CA 1.332 57.638 56.400 -0.158 0.000 0.820 176 E CB -0.005 29.631 29.700 -0.106 0.000 0.770 176 E HN 0.422 nan 8.360 nan 0.000 0.462 177 T N 0.524 115.007 114.554 -0.119 0.000 2.867 177 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 177 T C 1.948 176.612 174.700 -0.061 0.000 1.057 177 T CA 1.359 63.413 62.100 -0.077 0.000 1.136 177 T CB -0.209 68.616 68.868 -0.072 0.000 0.874 177 T HN 0.112 nan 8.240 nan 0.000 0.466 178 T N 1.899 116.399 114.554 -0.090 0.000 2.942 178 T HA 0.149 4.499 4.350 -0.001 0.000 0.265 178 T C 1.995 176.671 174.700 -0.039 0.000 1.062 178 T CA 0.745 62.825 62.100 -0.032 0.000 1.139 178 T CB -0.235 68.634 68.868 0.001 0.000 0.883 178 T HN 0.323 nan 8.240 nan 0.000 0.468 179 M N 0.846 120.325 119.600 -0.202 0.000 2.200 179 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 179 M C 3.033 179.362 176.300 0.049 0.000 1.066 179 M CA 1.399 56.577 55.300 -0.202 0.000 1.127 179 M CB -0.309 32.136 32.600 -0.258 0.000 1.379 179 M HN 0.232 nan 8.290 nan 0.000 0.420 180 R N 0.734 121.241 120.500 0.010 0.000 2.075 180 R HA 0.193 4.533 4.340 -0.001 0.000 0.232 180 R C 1.827 178.158 176.300 0.052 0.000 1.126 180 R CA 1.477 57.596 56.100 0.031 0.000 0.963 180 R CB -1.633 28.670 30.300 0.004 0.000 0.858 180 R HN 0.495 nan 8.270 nan 0.000 0.435 181 A N 0.062 122.913 122.820 0.053 0.000 2.416 181 A HA 0.603 4.922 4.320 -0.001 0.000 0.252 181 A C 0.965 178.612 177.584 0.104 0.000 1.353 181 A CA 0.673 52.746 52.037 0.061 0.000 0.996 181 A CB -1.190 17.835 19.000 0.042 0.000 0.961 181 A HN 0.946 nan 8.150 nan 0.000 0.523 182 S N 0.000 115.786 115.700 0.143 0.000 2.498 182 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 182 S CA 0.000 58.296 58.200 0.160 0.000 1.107 182 S CB 0.000 63.399 63.200 0.332 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517