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 3ieb_1_E DATA FIRST_RESID 2 DATA SEQUENCE TKPXIQIALD QTNLTDAVAV ASNVASYVDV IEVGTILAFA EGXKAVSTLR DATA SEQUENCE HNHPNHILVC DXKTTDGGAI LSRXAFEAGA DWITVSAAAH IATIAACKKV DATA SEQUENCE ADELNGEIQI EIYGNWTXQD AKAWVDLGIT QAIYHRSRDA ELAGIGWTTD DATA SEQUENCE DLDKXRQLSA LGIELSITGG IVPEDIYLFE GIKTKTFIAG RALAGAEGQQ DATA SEQUENCE TAAALREQID RFWP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.048 0.000 1.109 2 T CA 0.000 62.122 62.100 0.036 0.000 1.349 2 T CB 0.000 68.897 68.868 0.049 0.000 0.612 3 K N 1.963 122.369 120.400 0.010 0.000 2.543 3 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 3 K C -2.795 173.738 176.600 -0.112 0.000 0.934 3 K CA -1.215 55.070 56.287 -0.004 0.000 0.810 3 K CB 2.027 34.564 32.500 0.061 0.000 1.315 3 K HN 0.083 nan 8.250 nan 0.000 0.433 7 Q N 5.785 125.622 119.800 0.061 0.000 2.340 7 Q HA 0.706 5.046 4.340 -0.000 0.000 0.268 7 Q C -1.681 174.337 176.000 0.031 0.000 1.031 7 Q CA -0.583 55.239 55.803 0.032 0.000 0.804 7 Q CB 3.150 31.913 28.738 0.040 0.000 1.286 7 Q HN 0.718 nan 8.270 nan 0.000 0.448 8 I N 2.672 123.241 120.570 -0.002 0.000 2.392 8 I HA 0.602 4.772 4.170 -0.000 0.000 0.295 8 I C -0.900 175.210 176.117 -0.011 0.000 0.985 8 I CA -0.603 60.693 61.300 -0.006 0.000 1.221 8 I CB 1.359 39.333 38.000 -0.043 0.000 1.366 8 I HN 0.827 nan 8.210 nan 0.000 0.467 9 A N 8.442 131.267 122.820 0.008 0.000 2.252 9 A HA 0.531 4.851 4.320 -0.000 0.000 0.309 9 A C -0.673 176.912 177.584 0.002 0.000 1.285 9 A CA -0.563 51.481 52.037 0.011 0.000 0.900 9 A CB 0.229 19.251 19.000 0.036 0.000 1.157 9 A HN 0.723 nan 8.150 nan 0.000 0.536 10 L N 2.787 124.001 121.223 -0.015 0.000 2.295 10 L HA 0.260 4.600 4.340 -0.000 0.000 0.288 10 L C -0.367 176.501 176.870 -0.004 0.000 1.079 10 L CA -0.045 54.786 54.840 -0.016 0.000 0.830 10 L CB 0.721 42.760 42.059 -0.034 0.000 1.200 10 L HN 0.734 nan 8.230 nan 0.000 0.438 11 D N 1.290 121.695 120.400 0.008 0.000 2.593 11 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 11 D C 0.051 176.361 176.300 0.017 0.000 1.257 11 D CA -0.303 53.707 54.000 0.016 0.000 0.828 11 D CB 0.550 41.367 40.800 0.029 0.000 1.049 11 D HN 0.462 nan 8.370 nan 0.000 0.490 12 Q N -0.127 119.679 119.800 0.010 0.000 2.454 12 Q HA 0.177 4.517 4.340 -0.000 0.000 0.247 12 Q C 1.415 177.424 176.000 0.015 0.000 1.028 12 Q CA 0.329 56.139 55.803 0.012 0.000 0.910 12 Q CB 0.651 29.393 28.738 0.007 0.000 1.276 12 Q HN 0.167 nan 8.270 nan 0.000 0.489 13 T N -2.507 112.056 114.554 0.017 0.000 3.122 13 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 13 T C 0.054 174.765 174.700 0.017 0.000 1.067 13 T CA -0.237 61.876 62.100 0.021 0.000 0.966 13 T CB -0.396 68.483 68.868 0.020 0.000 1.002 13 T HN 0.660 nan 8.240 nan 0.000 0.542 14 N N -0.150 118.558 118.700 0.012 0.000 2.396 14 N HA 0.218 4.958 4.740 -0.000 0.000 0.275 14 N C 0.123 175.637 175.510 0.006 0.000 1.218 14 N CA -0.803 52.252 53.050 0.010 0.000 0.812 14 N CB 1.829 40.321 38.487 0.008 0.000 1.592 14 N HN -0.049 nan 8.380 nan 0.000 0.480 15 L N 1.578 122.803 121.223 0.004 0.000 2.093 15 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 15 L C 2.087 178.959 176.870 0.004 0.000 1.085 15 L CA 2.101 56.943 54.840 0.002 0.000 0.755 15 L CB -0.921 41.138 42.059 -0.000 0.000 0.904 15 L HN 0.796 nan 8.230 nan 0.000 0.435 16 T N -0.368 114.188 114.554 0.004 0.000 2.684 16 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 16 T C 1.457 176.161 174.700 0.006 0.000 1.036 16 T CA 1.715 63.818 62.100 0.005 0.000 1.148 16 T CB -0.322 68.548 68.868 0.004 0.000 0.863 16 T HN 0.392 nan 8.240 nan 0.000 0.436 17 D N 1.167 121.570 120.400 0.006 0.000 2.117 17 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 17 D C 2.379 178.681 176.300 0.003 0.000 0.982 17 D CA 1.173 55.176 54.000 0.006 0.000 0.828 17 D CB -0.546 40.258 40.800 0.007 0.000 0.967 17 D HN 0.396 nan 8.370 nan 0.000 0.464 18 A N 0.716 123.536 122.820 0.001 0.000 1.902 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 18 A C 2.531 180.114 177.584 -0.002 0.000 1.181 18 A CA 1.260 53.294 52.037 -0.005 0.000 0.623 18 A CB -0.793 18.203 19.000 -0.007 0.000 0.818 18 A HN 0.146 nan 8.150 nan 0.000 0.443 19 V N -0.228 119.692 119.914 0.010 0.000 2.343 19 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 19 V C 3.039 179.150 176.094 0.027 0.000 1.051 19 V CA 1.968 64.286 62.300 0.029 0.000 1.036 19 V CB -1.169 30.667 31.823 0.022 0.000 0.654 19 V HN 0.631 nan 8.190 nan 0.000 0.451 20 A N -0.380 122.448 122.820 0.013 0.000 1.873 20 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 20 A C 2.398 179.982 177.584 -0.001 0.000 1.186 20 A CA 1.976 54.019 52.037 0.010 0.000 0.616 20 A CB -0.679 18.327 19.000 0.009 0.000 0.823 20 A HN 0.312 nan 8.150 nan 0.000 0.442 21 V N -0.007 119.901 119.914 -0.011 0.000 2.261 21 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 21 V C 3.094 179.141 176.094 -0.079 0.000 1.047 21 V CA 2.038 64.320 62.300 -0.030 0.000 1.015 21 V CB -1.293 30.515 31.823 -0.025 0.000 0.642 21 V HN 0.623 nan 8.190 nan 0.000 0.446 22 A N -0.678 122.085 122.820 -0.095 0.000 1.917 22 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 22 A C 2.568 180.017 177.584 -0.226 0.000 1.182 22 A CA 2.520 54.422 52.037 -0.224 0.000 0.633 22 A CB -0.921 17.972 19.000 -0.178 0.000 0.819 22 A HN 0.507 nan 8.150 nan 0.000 0.448 23 S N -0.207 115.484 115.700 -0.016 0.000 2.359 23 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 23 S C 1.870 176.456 174.600 -0.023 0.000 1.035 23 S CA 1.910 60.142 58.200 0.053 0.000 1.018 23 S CB -0.642 62.591 63.200 0.055 0.000 0.876 23 S HN 0.740 nan 8.310 nan 0.000 0.448 24 N N 0.107 118.786 118.700 -0.034 0.000 2.120 24 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 24 N C 1.631 177.084 175.510 -0.095 0.000 1.024 24 N CA 1.690 54.728 53.050 -0.020 0.000 0.852 24 N CB -0.088 38.407 38.487 0.014 0.000 1.003 24 N HN 0.513 nan 8.380 nan 0.000 0.424 25 V N -2.951 116.810 119.914 -0.255 0.000 3.590 25 V HA 0.400 4.520 4.120 -0.000 0.000 0.265 25 V C 1.924 177.582 176.094 -0.726 0.000 1.239 25 V CA 0.618 62.530 62.300 -0.647 0.000 1.117 25 V CB -0.377 31.151 31.823 -0.493 0.000 0.818 25 V HN 0.141 nan 8.190 nan 0.000 0.451 26 A N 2.313 124.860 122.820 -0.455 0.000 1.903 26 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 26 A C 2.595 180.115 177.584 -0.106 0.000 1.191 26 A CA 3.005 54.792 52.037 -0.418 0.000 0.638 26 A CB -1.213 17.523 19.000 -0.439 0.000 0.823 26 A HN 1.090 nan 8.150 nan 0.000 0.451 27 S N -0.999 114.636 115.700 -0.109 0.000 2.447 27 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 27 S C 1.318 175.965 174.600 0.078 0.000 1.006 27 S CA 1.298 59.518 58.200 0.032 0.000 0.957 27 S CB -0.581 62.671 63.200 0.087 0.000 0.773 27 S HN 1.077 nan 8.310 nan 0.000 0.507 28 Y N -0.903 119.424 120.300 0.046 0.000 2.641 28 Y HA 0.760 5.310 4.550 -0.000 0.000 0.248 28 Y C -0.245 175.675 175.900 0.033 0.000 1.170 28 Y CA -1.197 56.921 58.100 0.032 0.000 1.201 28 Y CB -0.102 38.370 38.460 0.020 0.000 1.232 28 Y HN 0.056 nan 8.280 nan 0.000 0.537 29 V N 1.728 121.584 119.914 -0.096 0.000 2.628 29 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 29 V C -0.014 176.098 176.094 0.030 0.000 1.045 29 V CA -0.539 61.745 62.300 -0.027 0.000 0.905 29 V CB 2.111 33.850 31.823 -0.140 0.000 0.997 29 V HN 0.243 nan 8.190 nan 0.000 0.436 30 D N 1.670 122.069 120.400 -0.001 0.000 2.277 30 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 30 D C 0.159 176.416 176.300 -0.073 0.000 0.970 30 D CA 1.109 55.059 54.000 -0.082 0.000 0.874 30 D CB 1.002 41.765 40.800 -0.062 0.000 0.982 30 D HN 0.302 nan 8.370 nan 0.000 0.504 31 V N 1.675 121.571 119.914 -0.030 0.000 2.638 31 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 31 V C -0.278 175.782 176.094 -0.058 0.000 1.052 31 V CA -0.735 61.510 62.300 -0.091 0.000 0.885 31 V CB 2.701 34.443 31.823 -0.135 0.000 0.999 31 V HN -0.102 nan 8.190 nan 0.000 0.424 32 I N 3.485 124.000 120.570 -0.091 0.000 2.362 32 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 32 I C -0.068 175.992 176.117 -0.096 0.000 0.994 32 I CA -0.270 60.956 61.300 -0.124 0.000 1.158 32 I CB 1.725 39.597 38.000 -0.214 0.000 1.315 32 I HN 0.700 nan 8.210 nan 0.000 0.451 33 E N 6.119 126.281 120.200 -0.065 0.000 2.133 33 E HA 0.360 4.710 4.350 -0.000 0.000 0.274 33 E C -1.213 175.362 176.600 -0.042 0.000 0.930 33 E CA -0.730 55.647 56.400 -0.038 0.000 0.770 33 E CB 1.712 31.410 29.700 -0.004 0.000 1.104 33 E HN 0.354 nan 8.360 nan 0.000 0.403 34 V N 5.010 124.897 119.914 -0.047 0.000 2.397 34 V HA 0.204 4.324 4.120 -0.000 0.000 0.262 34 V C 0.977 177.041 176.094 -0.050 0.000 1.047 34 V CA 0.192 62.462 62.300 -0.050 0.000 1.003 34 V CB 0.423 32.209 31.823 -0.062 0.000 1.037 34 V HN 0.761 nan 8.190 nan 0.000 0.480 35 G N 3.073 111.853 108.800 -0.033 0.000 2.606 35 G HA2 0.220 4.180 3.960 -0.000 0.000 0.252 35 G HA3 0.220 4.180 3.960 -0.000 0.000 0.252 35 G C 1.212 176.082 174.900 -0.051 0.000 1.206 35 G CA 0.402 45.489 45.100 -0.022 0.000 0.861 35 G HN 0.734 nan 8.290 nan 0.000 0.561 36 T N 0.263 114.787 114.554 -0.049 0.000 2.881 36 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 36 T C 2.313 177.009 174.700 -0.007 0.000 1.068 36 T CA 1.444 63.485 62.100 -0.097 0.000 1.131 36 T CB -0.360 68.457 68.868 -0.084 0.000 0.871 36 T HN 0.361 nan 8.240 nan 0.000 0.479 37 I N 0.244 120.842 120.570 0.047 0.000 2.252 37 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 37 I C 2.305 178.458 176.117 0.060 0.000 1.102 37 I CA 0.826 62.178 61.300 0.086 0.000 1.385 37 I CB -0.295 37.740 38.000 0.058 0.000 1.064 37 I HN 0.282 nan 8.210 nan 0.000 0.414 38 L N 0.883 122.112 121.223 0.011 0.000 2.072 38 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 38 L C 2.532 179.384 176.870 -0.030 0.000 1.079 38 L CA 1.965 56.803 54.840 -0.004 0.000 0.752 38 L CB -0.815 41.234 42.059 -0.017 0.000 0.906 38 L HN 0.164 nan 8.230 nan 0.000 0.436 39 A N -0.805 121.956 122.820 -0.099 0.000 1.908 39 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 39 A C 2.079 179.555 177.584 -0.179 0.000 1.181 39 A CA 2.079 54.002 52.037 -0.191 0.000 0.627 39 A CB -1.044 17.754 19.000 -0.335 0.000 0.818 39 A HN 0.451 nan 8.150 nan 0.000 0.445 40 F N -0.074 119.860 119.950 -0.027 0.000 2.206 40 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 40 F C 2.748 178.535 175.800 -0.021 0.000 1.090 40 F CA 0.381 58.365 58.000 -0.026 0.000 1.323 40 F CB -0.740 38.243 39.000 -0.029 0.000 1.028 40 F HN 0.257 nan 8.300 nan 0.000 0.492 41 A N -0.372 122.537 122.820 0.149 0.000 1.877 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 41 A C 2.022 179.638 177.584 0.054 0.000 1.186 41 A CA 1.886 53.973 52.037 0.083 0.000 0.620 41 A CB -0.330 18.701 19.000 0.051 0.000 0.822 41 A HN 0.307 nan 8.150 nan 0.000 0.443 42 E N -1.723 118.496 120.200 0.032 0.000 2.514 42 E HA 0.316 4.666 4.350 -0.000 0.000 0.215 42 E C 1.025 177.626 176.600 0.001 0.000 0.946 42 E CA 0.552 56.959 56.400 0.012 0.000 1.038 42 E CB 0.335 30.034 29.700 -0.000 0.000 1.069 42 E HN 0.700 nan 8.360 nan 0.000 0.503 46 A N 1.295 124.100 122.820 -0.025 0.000 1.898 46 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 46 A C 1.912 179.483 177.584 -0.021 0.000 1.181 46 A CA 1.766 53.789 52.037 -0.022 0.000 0.620 46 A CB -0.426 18.556 19.000 -0.030 0.000 0.819 46 A HN 0.092 nan 8.150 nan 0.000 0.442 47 V N 0.928 120.823 119.914 -0.032 0.000 2.307 47 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 47 V C 2.966 179.055 176.094 -0.008 0.000 1.045 47 V CA 2.355 64.637 62.300 -0.029 0.000 1.024 47 V CB -0.866 30.928 31.823 -0.047 0.000 0.651 47 V HN 0.782 nan 8.190 nan 0.000 0.449 48 S N -0.869 114.826 115.700 -0.007 0.000 2.406 48 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 48 S C 1.914 176.527 174.600 0.022 0.000 1.020 48 S CA 1.581 59.785 58.200 0.006 0.000 0.965 48 S CB -0.619 62.577 63.200 -0.006 0.000 0.798 48 S HN 0.551 nan 8.310 nan 0.000 0.488 49 T N 3.114 117.675 114.554 0.012 0.000 2.701 49 T HA 0.125 4.475 4.350 -0.000 0.000 0.263 49 T C 1.701 176.428 174.700 0.046 0.000 1.040 49 T CA 1.443 63.559 62.100 0.026 0.000 1.147 49 T CB -0.524 68.348 68.868 0.008 0.000 0.865 49 T HN 0.291 nan 8.240 nan 0.000 0.426 50 L N 0.591 121.836 121.223 0.036 0.000 2.141 50 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 50 L C 2.724 179.628 176.870 0.057 0.000 1.094 50 L CA 0.905 55.785 54.840 0.066 0.000 0.763 50 L CB -0.372 41.725 42.059 0.062 0.000 0.908 50 L HN 0.119 nan 8.230 nan 0.000 0.437 51 R N -0.234 120.291 120.500 0.040 0.000 2.081 51 R HA -0.250 4.090 4.340 -0.000 0.000 0.235 51 R C 2.355 178.670 176.300 0.026 0.000 1.131 51 R CA 1.929 58.050 56.100 0.035 0.000 0.960 51 R CB -0.511 29.811 30.300 0.036 0.000 0.856 51 R HN 0.403 nan 8.270 nan 0.000 0.436 52 H N 0.101 119.137 119.070 -0.057 0.000 2.326 52 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 52 H C 1.325 176.565 175.328 -0.148 0.000 1.081 52 H CA 2.167 58.168 56.048 -0.078 0.000 1.334 52 H CB -0.139 29.583 29.762 -0.066 0.000 1.385 52 H HN 0.308 nan 8.280 nan 0.000 0.504 53 N N -0.073 118.473 118.700 -0.257 0.000 2.309 53 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 53 N C -0.081 174.883 175.510 -0.910 0.000 1.018 53 N CA 1.088 53.788 53.050 -0.583 0.000 0.876 53 N CB -0.035 38.096 38.487 -0.593 0.000 0.972 53 N HN 0.603 nan 8.380 nan 0.000 0.434 54 H N -1.070 117.923 119.070 -0.128 0.000 2.379 54 H HA 0.216 4.772 4.556 -0.000 0.000 0.229 54 H C -1.754 173.552 175.328 -0.036 0.000 1.423 54 H CA -1.271 54.709 56.048 -0.112 0.000 1.375 54 H CB 1.318 30.926 29.762 -0.257 0.000 1.592 54 H HN 0.088 nan 8.280 nan 0.000 0.507 55 P HA -0.088 nan 4.420 nan 0.000 0.226 55 P C 0.466 177.784 177.300 0.029 0.000 1.153 55 P CA 0.894 63.992 63.100 -0.003 0.000 0.777 55 P CB 0.645 32.315 31.700 -0.051 0.000 0.794 56 N N -1.461 117.285 118.700 0.076 0.000 2.254 56 N HA 0.011 4.751 4.740 -0.000 0.000 0.190 56 N C 0.252 175.758 175.510 -0.007 0.000 1.107 56 N CA 0.184 53.251 53.050 0.028 0.000 0.869 56 N CB -0.269 38.221 38.487 0.005 0.000 0.983 56 N HN 0.321 nan 8.380 nan 0.000 0.487 57 H N 0.393 119.428 119.070 -0.058 0.000 2.551 57 H HA 0.313 4.869 4.556 -0.000 0.000 0.358 57 H C 0.553 175.776 175.328 -0.175 0.000 1.151 57 H CA -0.268 55.713 56.048 -0.112 0.000 1.374 57 H CB 1.126 30.819 29.762 -0.115 0.000 1.473 57 H HN -0.078 nan 8.280 nan 0.000 0.574 58 I N 2.725 123.181 120.570 -0.190 0.000 2.598 58 I HA -0.071 4.099 4.170 -0.000 0.000 0.284 58 I C -0.315 175.613 176.117 -0.315 0.000 1.140 58 I CA 0.191 61.246 61.300 -0.407 0.000 1.420 58 I CB 0.133 37.666 38.000 -0.779 0.000 1.387 58 I HN 0.152 nan 8.210 nan 0.000 0.553 59 L N 8.568 129.622 121.223 -0.282 0.000 2.313 59 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 59 L C -0.500 176.276 176.870 -0.157 0.000 1.013 59 L CA -0.357 54.381 54.840 -0.169 0.000 0.816 59 L CB 1.656 43.668 42.059 -0.078 0.000 1.236 59 L HN 0.260 nan 8.230 nan 0.000 0.419 60 V N 3.999 123.858 119.914 -0.092 0.000 2.483 60 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 60 V C -0.336 175.744 176.094 -0.024 0.000 1.035 60 V CA -0.688 61.616 62.300 0.007 0.000 0.896 60 V CB 1.563 33.431 31.823 0.076 0.000 0.986 60 V HN 0.909 nan 8.190 nan 0.000 0.447 61 C N 4.685 123.960 119.300 -0.042 0.000 2.251 61 C HA 0.570 5.030 4.460 -0.000 0.000 0.323 61 C C 0.070 175.003 174.990 -0.094 0.000 1.241 61 C CA -0.450 58.513 59.018 -0.093 0.000 1.601 61 C CB -0.281 27.371 27.740 -0.148 0.000 2.251 61 C HN 1.016 nan 8.230 nan 0.000 0.488 65 T N 0.979 115.487 114.554 -0.076 0.000 2.822 65 T HA -0.034 4.316 4.350 -0.000 0.000 0.288 65 T C 1.186 175.865 174.700 -0.035 0.000 0.991 65 T CA 0.813 62.880 62.100 -0.054 0.000 1.176 65 T CB 0.794 69.625 68.868 -0.062 0.000 0.951 65 T HN 0.177 nan 8.240 nan 0.000 0.526 66 T N 1.910 116.457 114.554 -0.012 0.000 3.000 66 T HA 0.164 4.514 4.350 -0.000 0.000 0.248 66 T C 0.411 175.125 174.700 0.024 0.000 1.034 66 T CA 0.035 62.139 62.100 0.005 0.000 1.060 66 T CB 0.301 69.172 68.868 0.004 0.000 0.983 66 T HN 0.598 nan 8.240 nan 0.000 0.482 67 D N -1.481 118.930 120.400 0.019 0.000 2.639 67 D HA 0.453 5.093 4.640 -0.000 0.000 0.271 67 D C 0.050 176.358 176.300 0.014 0.000 1.254 67 D CA 0.487 54.500 54.000 0.022 0.000 0.810 67 D CB 1.443 42.255 40.800 0.020 0.000 1.351 67 D HN 0.208 nan 8.370 nan 0.000 0.427 68 G N 0.009 108.817 108.800 0.014 0.000 2.272 68 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.280 68 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.280 68 G C 0.951 175.856 174.900 0.008 0.000 1.067 68 G CA 0.973 46.079 45.100 0.010 0.000 0.902 68 G HN 0.681 nan 8.290 nan 0.000 0.500 69 G N 0.133 108.941 108.800 0.014 0.000 2.402 69 G HA2 0.219 4.179 3.960 -0.000 0.000 0.216 69 G HA3 0.219 4.179 3.960 -0.000 0.000 0.216 69 G C 2.012 176.926 174.900 0.023 0.000 1.162 69 G CA 2.220 47.328 45.100 0.014 0.000 0.777 69 G HN 1.582 nan 8.290 nan 0.000 0.539 70 A N 0.806 123.645 122.820 0.031 0.000 1.883 70 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 70 A C 2.414 180.020 177.584 0.037 0.000 1.186 70 A CA 1.503 53.564 52.037 0.041 0.000 0.624 70 A CB -0.381 18.640 19.000 0.035 0.000 0.822 70 A HN 0.388 nan 8.150 nan 0.000 0.444 71 I N -0.745 119.838 120.570 0.021 0.000 2.233 71 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 71 I C 2.388 178.505 176.117 0.000 0.000 1.093 71 I CA 0.924 62.232 61.300 0.015 0.000 1.380 71 I CB -0.306 37.700 38.000 0.010 0.000 1.067 71 I HN 0.268 nan 8.210 nan 0.000 0.413 72 L N -0.100 121.114 121.223 -0.016 0.000 2.056 72 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 72 L C 2.701 179.517 176.870 -0.090 0.000 1.078 72 L CA 1.125 55.934 54.840 -0.052 0.000 0.749 72 L CB -0.506 41.517 42.059 -0.060 0.000 0.901 72 L HN 0.181 nan 8.230 nan 0.000 0.433 73 S N -0.748 114.913 115.700 -0.067 0.000 2.356 73 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 73 S C 1.303 175.889 174.600 -0.023 0.000 1.032 73 S CA 0.697 58.828 58.200 -0.114 0.000 1.005 73 S CB -0.251 62.992 63.200 0.072 0.000 0.867 73 S HN 0.304 nan 8.310 nan 0.000 0.449 77 F N 1.954 121.905 119.950 0.001 0.000 2.146 77 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 77 F C 2.224 178.025 175.800 0.003 0.000 1.096 77 F CA 1.873 59.878 58.000 0.008 0.000 1.275 77 F CB -0.391 38.618 39.000 0.016 0.000 1.008 77 F HN 0.361 nan 8.300 nan 0.000 0.480 78 E N -0.090 120.211 120.200 0.168 0.000 2.153 78 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 78 E C 2.266 178.900 176.600 0.056 0.000 0.988 78 E CA 0.893 57.349 56.400 0.093 0.000 0.811 78 E CB -0.295 29.443 29.700 0.063 0.000 0.746 78 E HN 0.352 nan 8.360 nan 0.000 0.466 79 A N 0.069 122.909 122.820 0.034 0.000 2.168 79 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 79 A C 1.795 179.393 177.584 0.022 0.000 1.152 79 A CA 1.203 53.247 52.037 0.011 0.000 0.716 79 A CB -0.033 18.956 19.000 -0.018 0.000 0.794 79 A HN 0.377 nan 8.150 nan 0.000 0.465 80 G N -2.739 106.090 108.800 0.049 0.000 2.273 80 G HA2 0.236 4.196 3.960 -0.000 0.000 0.162 80 G HA3 0.236 4.196 3.960 -0.000 0.000 0.162 80 G C 0.379 175.318 174.900 0.065 0.000 1.006 80 G CA -0.011 45.122 45.100 0.055 0.000 0.704 80 G HN 1.389 nan 8.290 nan 0.000 0.487 81 A N 0.623 123.482 122.820 0.065 0.000 2.511 81 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 81 A C 1.177 178.894 177.584 0.223 0.000 1.069 81 A CA 1.072 53.148 52.037 0.066 0.000 0.763 81 A CB 0.283 19.255 19.000 -0.046 0.000 1.001 81 A HN 0.200 nan 8.150 nan 0.000 0.498 82 D N 0.691 121.163 120.400 0.120 0.000 2.201 82 D HA 0.015 4.655 4.640 -0.000 0.000 0.209 82 D C -0.292 176.313 176.300 0.508 0.000 0.961 82 D CA 1.173 55.270 54.000 0.162 0.000 0.861 82 D CB 0.156 40.836 40.800 -0.200 0.000 0.997 82 D HN 0.645 nan 8.370 nan 0.000 0.486 83 W N 1.020 122.417 121.300 0.160 0.000 2.915 83 W HA 0.511 5.171 4.660 -0.000 0.000 0.337 83 W C -0.070 176.443 176.519 -0.010 0.000 1.102 83 W CA -1.433 55.984 57.345 0.121 0.000 1.224 83 W CB 0.683 30.165 29.460 0.037 0.000 1.416 83 W HN -0.261 nan 8.180 nan 0.000 0.503 84 I N -0.112 120.548 120.570 0.150 0.000 2.828 84 I HA 0.806 4.976 4.170 -0.000 0.000 0.302 84 I C 0.008 176.103 176.117 -0.036 0.000 1.101 84 I CA -0.947 60.316 61.300 -0.061 0.000 1.031 84 I CB 2.368 40.173 38.000 -0.325 0.000 1.231 84 I HN 0.285 nan 8.210 nan 0.000 0.427 85 T N 1.937 116.453 114.554 -0.063 0.000 2.829 85 T HA 0.738 5.088 4.350 -0.000 0.000 0.282 85 T C -0.467 174.176 174.700 -0.096 0.000 0.990 85 T CA -0.603 61.456 62.100 -0.069 0.000 1.028 85 T CB 1.604 70.450 68.868 -0.035 0.000 0.951 85 T HN 0.499 nan 8.240 nan 0.000 0.460 86 V N 2.760 122.602 119.914 -0.120 0.000 2.540 86 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 86 V C 0.575 176.579 176.094 -0.150 0.000 1.035 86 V CA -1.007 61.216 62.300 -0.127 0.000 0.873 86 V CB 1.794 33.534 31.823 -0.139 0.000 0.992 86 V HN 1.144 nan 8.190 nan 0.000 0.428 87 S N 3.232 118.871 115.700 -0.102 0.000 2.562 87 S HA 0.324 4.794 4.470 -0.000 0.000 0.281 87 S C 1.506 176.039 174.600 -0.112 0.000 1.333 87 S CA 0.206 58.359 58.200 -0.078 0.000 1.052 87 S CB 1.275 64.447 63.200 -0.048 0.000 0.884 87 S HN 1.108 nan 8.310 nan 0.000 0.506 88 A N 4.287 127.044 122.820 -0.105 0.000 2.076 88 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 88 A C 2.163 179.842 177.584 0.159 0.000 1.160 88 A CA 1.719 53.744 52.037 -0.021 0.000 0.653 88 A CB -1.014 18.058 19.000 0.120 0.000 0.801 88 A HN 1.184 nan 8.150 nan 0.000 0.455 89 A N -0.585 122.305 122.820 0.116 0.000 2.169 89 A HA 0.546 4.866 4.320 -0.000 0.000 0.212 89 A C 1.380 179.026 177.584 0.103 0.000 1.153 89 A CA 0.691 52.802 52.037 0.124 0.000 0.756 89 A CB -0.773 18.285 19.000 0.096 0.000 0.813 89 A HN 0.991 nan 8.150 nan 0.000 0.471 90 A N -0.051 122.814 122.820 0.075 0.000 2.498 90 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 90 A C 0.214 177.881 177.584 0.139 0.000 1.068 90 A CA -0.100 51.988 52.037 0.085 0.000 0.766 90 A CB -0.382 18.640 19.000 0.037 0.000 1.003 90 A HN 0.653 nan 8.150 nan 0.000 0.497 91 H N 1.067 120.177 119.070 0.066 0.000 2.771 91 H HA 0.154 4.710 4.556 -0.000 0.000 0.364 91 H C 1.092 176.475 175.328 0.091 0.000 1.133 91 H CA 0.337 56.432 56.048 0.079 0.000 1.423 91 H CB 0.378 30.175 29.762 0.057 0.000 1.425 91 H HN 0.547 nan 8.280 nan 0.000 0.606 92 I N 3.666 124.126 120.570 -0.183 0.000 2.423 92 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 92 I C 2.038 178.253 176.117 0.163 0.000 1.151 92 I CA 1.959 63.271 61.300 0.020 0.000 1.421 92 I CB -0.741 37.231 38.000 -0.048 0.000 1.079 92 I HN 0.786 nan 8.210 nan 0.000 0.431 93 A N -1.220 121.829 122.820 0.381 0.000 1.930 93 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 93 A C 2.335 180.016 177.584 0.161 0.000 1.175 93 A CA 2.138 54.330 52.037 0.259 0.000 0.627 93 A CB -1.169 17.967 19.000 0.226 0.000 0.815 93 A HN 0.434 nan 8.150 nan 0.000 0.443 94 T N 0.405 115.062 114.554 0.171 0.000 2.777 94 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 94 T C 1.785 176.530 174.700 0.076 0.000 1.040 94 T CA 1.488 63.647 62.100 0.100 0.000 1.141 94 T CB -0.395 68.529 68.868 0.093 0.000 0.868 94 T HN 0.433 nan 8.240 nan 0.000 0.444 95 I N 1.402 122.021 120.570 0.081 0.000 2.179 95 I HA -0.194 3.975 4.170 -0.000 0.000 0.242 95 I C 2.934 179.087 176.117 0.059 0.000 1.088 95 I CA 1.156 62.483 61.300 0.046 0.000 1.357 95 I CB -0.525 37.502 38.000 0.045 0.000 1.051 95 I HN 0.186 nan 8.210 nan 0.000 0.409 96 A N 0.849 123.718 122.820 0.082 0.000 1.908 96 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 96 A C 2.558 180.179 177.584 0.063 0.000 1.181 96 A CA 1.993 54.074 52.037 0.073 0.000 0.627 96 A CB -0.855 18.192 19.000 0.079 0.000 0.818 96 A HN 0.450 nan 8.150 nan 0.000 0.445 97 A N -0.925 121.934 122.820 0.064 0.000 1.902 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 97 A C 2.323 179.946 177.584 0.065 0.000 1.181 97 A CA 1.715 53.786 52.037 0.057 0.000 0.623 97 A CB -1.326 17.704 19.000 0.051 0.000 0.818 97 A HN 0.620 nan 8.150 nan 0.000 0.443 98 C N -0.738 118.601 119.300 0.064 0.000 2.413 98 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 98 C C 2.714 177.773 174.990 0.114 0.000 1.236 98 C CA 1.573 60.642 59.018 0.086 0.000 1.735 98 C CB -0.844 26.924 27.740 0.048 0.000 2.031 98 C HN 0.702 nan 8.230 nan 0.000 0.474 99 K N 1.808 122.253 120.400 0.075 0.000 2.097 99 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 99 K C 2.036 178.664 176.600 0.046 0.000 1.049 99 K CA 1.567 57.890 56.287 0.060 0.000 0.933 99 K CB -0.471 32.054 32.500 0.043 0.000 0.717 99 K HN 0.491 nan 8.250 nan 0.000 0.442 100 K N -0.123 120.306 120.400 0.047 0.000 2.063 100 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 100 K C 1.752 178.368 176.600 0.027 0.000 1.048 100 K CA 1.604 57.910 56.287 0.032 0.000 0.928 100 K CB -0.069 32.452 32.500 0.036 0.000 0.713 100 K HN 0.028 nan 8.250 nan 0.000 0.442 101 V N 1.250 121.201 119.914 0.063 0.000 2.295 101 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 101 V C 2.472 178.547 176.094 -0.032 0.000 1.049 101 V CA 1.961 64.305 62.300 0.073 0.000 1.024 101 V CB -0.762 31.169 31.823 0.180 0.000 0.648 101 V HN 0.513 nan 8.190 nan 0.000 0.447 102 A N 0.002 122.819 122.820 -0.004 0.000 1.908 102 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 102 A C 1.985 179.417 177.584 -0.252 0.000 1.181 102 A CA 2.132 54.001 52.037 -0.280 0.000 0.627 102 A CB -0.627 18.395 19.000 0.037 0.000 0.818 102 A HN 0.553 nan 8.150 nan 0.000 0.445 103 D N -0.363 119.972 120.400 -0.107 0.000 2.144 103 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 103 D C 1.896 178.140 176.300 -0.094 0.000 0.978 103 D CA 1.339 55.288 54.000 -0.084 0.000 0.833 103 D CB -0.425 40.352 40.800 -0.038 0.000 0.961 103 D HN 0.654 nan 8.370 nan 0.000 0.470 104 E N 0.052 120.200 120.200 -0.086 0.000 2.118 104 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 104 E C 1.567 178.102 176.600 -0.109 0.000 0.992 104 E CA 0.620 56.976 56.400 -0.073 0.000 0.804 104 E CB 0.054 29.728 29.700 -0.043 0.000 0.741 104 E HN 0.272 nan 8.360 nan 0.000 0.458 105 L N 0.051 121.152 121.223 -0.202 0.000 2.700 105 L HA 0.199 4.539 4.340 -0.000 0.000 0.234 105 L C -0.350 176.359 176.870 -0.268 0.000 1.156 105 L CA -0.134 54.562 54.840 -0.240 0.000 0.946 105 L CB -0.305 41.568 42.059 -0.311 0.000 1.216 105 L HN 0.135 nan 8.230 nan 0.000 0.493 106 N N 0.082 118.649 118.700 -0.221 0.000 2.754 106 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 106 N C 0.411 175.817 175.510 -0.173 0.000 1.093 106 N CA 0.363 53.322 53.050 -0.151 0.000 0.699 106 N CB -0.912 37.526 38.487 -0.082 0.000 1.016 106 N HN 0.556 nan 8.380 nan 0.000 0.552 107 G N -0.443 108.142 108.800 -0.358 0.000 2.887 107 G HA2 0.683 4.643 3.960 -0.000 0.000 0.277 107 G HA3 0.683 4.643 3.960 -0.000 0.000 0.277 107 G C -0.816 174.076 174.900 -0.013 0.000 1.346 107 G CA -0.403 44.562 45.100 -0.225 0.000 1.058 107 G HN 0.124 nan 8.290 nan 0.000 0.535 108 E N -0.859 119.489 120.200 0.247 0.000 2.317 108 E HA 0.356 4.706 4.350 -0.000 0.000 0.270 108 E C -0.948 175.748 176.600 0.160 0.000 0.885 108 E CA -0.744 55.711 56.400 0.091 0.000 0.760 108 E CB 2.552 32.144 29.700 -0.180 0.000 1.227 108 E HN 0.095 nan 8.360 nan 0.000 0.434 109 I N 1.990 122.577 120.570 0.029 0.000 2.428 109 I HA 0.230 4.400 4.170 -0.000 0.000 0.296 109 I C -0.076 175.954 176.117 -0.145 0.000 0.985 109 I CA -0.391 60.904 61.300 -0.008 0.000 1.260 109 I CB 1.295 39.289 38.000 -0.010 0.000 1.389 109 I HN 0.442 nan 8.210 nan 0.000 0.484 110 Q N 5.000 124.710 119.800 -0.151 0.000 2.321 110 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 110 Q C -1.001 174.860 176.000 -0.232 0.000 1.032 110 Q CA -0.831 54.847 55.803 -0.209 0.000 0.784 110 Q CB 3.075 31.705 28.738 -0.180 0.000 1.264 110 Q HN 0.358 nan 8.270 nan 0.000 0.448 111 I N 2.436 122.805 120.570 -0.335 0.000 2.337 111 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 111 I C 0.457 176.361 176.117 -0.356 0.000 1.046 111 I CA -0.127 60.869 61.300 -0.506 0.000 1.324 111 I CB 0.611 37.978 38.000 -1.055 0.000 1.409 111 I HN 0.528 nan 8.210 nan 0.000 0.494 112 E N 6.974 127.044 120.200 -0.216 0.000 2.129 112 E HA 0.260 4.610 4.350 -0.000 0.000 0.283 112 E C -0.107 176.462 176.600 -0.053 0.000 1.080 112 E CA -0.351 56.038 56.400 -0.019 0.000 0.867 112 E CB 1.232 31.029 29.700 0.160 0.000 1.056 112 E HN 0.426 nan 8.360 nan 0.000 0.404 113 I N 4.974 125.407 120.570 -0.228 0.000 2.347 113 I HA 0.085 4.255 4.170 -0.000 0.000 0.294 113 I C -0.330 175.480 176.117 -0.513 0.000 1.090 113 I CA 0.191 61.231 61.300 -0.434 0.000 1.314 113 I CB -0.170 37.389 38.000 -0.735 0.000 1.423 113 I HN 0.346 nan 8.210 nan 0.000 0.503 114 Y N 3.676 123.890 120.300 -0.143 0.000 2.609 114 Y HA 0.723 5.273 4.550 -0.000 0.000 0.342 114 Y C 0.772 176.745 175.900 0.123 0.000 1.058 114 Y CA -0.282 57.797 58.100 -0.035 0.000 1.055 114 Y CB 1.974 40.388 38.460 -0.076 0.000 1.292 114 Y HN 0.709 nan 8.280 nan 0.000 0.476 115 G N 1.087 110.074 108.800 0.312 0.000 2.632 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 115 G C -0.773 174.294 174.900 0.279 0.000 1.341 115 G CA -0.406 44.845 45.100 0.251 0.000 0.880 115 G HN 0.812 nan 8.290 nan 0.000 0.566 116 N N 1.899 120.711 118.700 0.188 0.000 3.259 116 N HA 0.257 4.997 4.740 -0.000 0.000 0.308 116 N C 0.722 176.303 175.510 0.119 0.000 1.334 116 N CA -0.116 52.991 53.050 0.095 0.000 1.202 116 N CB 0.051 38.565 38.487 0.046 0.000 1.485 116 N HN 0.604 nan 8.380 nan 0.000 0.549 117 W N 1.296 122.646 121.300 0.083 0.000 2.184 117 W HA 0.351 5.011 4.660 -0.000 0.000 0.338 117 W C 0.116 176.665 176.519 0.050 0.000 1.257 117 W CA -0.536 56.875 57.345 0.110 0.000 1.243 117 W CB 0.009 29.588 29.460 0.199 0.000 1.122 117 W HN 0.024 nan 8.180 nan 0.000 0.585 121 D N 2.034 122.275 120.400 -0.266 0.000 2.104 121 D HA -0.067 4.573 4.640 -0.000 0.000 0.194 121 D C 1.685 177.232 176.300 -1.254 0.000 0.994 121 D CA 1.787 55.496 54.000 -0.484 0.000 0.830 121 D CB -0.046 40.626 40.800 -0.212 0.000 0.959 121 D HN 0.336 nan 8.370 nan 0.000 0.452 122 A N 1.184 123.290 122.820 -1.190 0.000 1.908 122 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 122 A C 2.054 179.298 177.584 -0.568 0.000 1.181 122 A CA 1.669 52.957 52.037 -1.248 0.000 0.627 122 A CB -0.446 18.295 19.000 -0.432 0.000 0.818 122 A HN 0.185 nan 8.150 nan 0.000 0.445 123 K N -0.263 119.930 120.400 -0.344 0.000 2.147 123 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 123 K C 2.232 178.744 176.600 -0.147 0.000 1.049 123 K CA 0.999 57.184 56.287 -0.170 0.000 0.936 123 K CB -0.321 32.110 32.500 -0.115 0.000 0.722 123 K HN 0.451 nan 8.250 nan 0.000 0.446 124 A N 1.146 123.830 122.820 -0.228 0.000 1.933 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 124 A C 1.640 179.254 177.584 0.050 0.000 1.175 124 A CA 1.127 53.104 52.037 -0.101 0.000 0.628 124 A CB -0.676 18.268 19.000 -0.092 0.000 0.814 124 A HN 0.358 nan 8.150 nan 0.000 0.444 125 W N -0.195 121.111 121.300 0.010 0.000 2.355 125 W HA -0.071 4.589 4.660 -0.000 0.000 0.309 125 W C 2.277 178.792 176.519 -0.007 0.000 1.206 125 W CA 0.790 58.134 57.345 -0.002 0.000 1.284 125 W CB -1.613 27.841 29.460 -0.010 0.000 1.145 125 W HN 0.159 nan 8.180 nan 0.000 0.502 126 V N 0.872 120.893 119.914 0.179 0.000 2.343 126 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 126 V C 1.924 178.055 176.094 0.062 0.000 1.051 126 V CA 2.354 64.712 62.300 0.096 0.000 1.036 126 V CB -0.945 30.907 31.823 0.048 0.000 0.654 126 V HN -0.038 nan 8.190 nan 0.000 0.451 127 D N -0.059 120.369 120.400 0.046 0.000 2.182 127 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 127 D C 1.789 178.117 176.300 0.046 0.000 0.986 127 D CA 1.037 55.057 54.000 0.034 0.000 0.847 127 D CB -0.177 40.635 40.800 0.020 0.000 0.942 127 D HN 0.368 nan 8.370 nan 0.000 0.467 128 L N -1.091 120.175 121.223 0.072 0.000 2.599 128 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 128 L C 1.535 178.435 176.870 0.050 0.000 1.141 128 L CA 0.427 55.307 54.840 0.067 0.000 0.877 128 L CB -0.157 41.957 42.059 0.092 0.000 1.009 128 L HN 0.156 nan 8.230 nan 0.000 0.447 129 G N 0.648 109.475 108.800 0.045 0.000 2.159 129 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 129 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 129 G C 0.251 175.163 174.900 0.020 0.000 0.977 129 G CA -0.247 44.869 45.100 0.026 0.000 0.652 129 G HN 0.295 nan 8.290 nan 0.000 0.531 130 I N 1.622 122.218 120.570 0.043 0.000 2.441 130 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 130 I C 1.511 177.636 176.117 0.014 0.000 1.049 130 I CA 0.822 62.133 61.300 0.018 0.000 1.381 130 I CB 1.363 39.387 38.000 0.041 0.000 1.409 130 I HN 0.242 nan 8.210 nan 0.000 0.523 131 T N 1.276 115.803 114.554 -0.045 0.000 3.231 131 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 131 T C 0.160 174.796 174.700 -0.107 0.000 1.001 131 T CA -0.444 61.626 62.100 -0.050 0.000 0.920 131 T CB 0.080 68.911 68.868 -0.062 0.000 1.140 131 T HN 0.563 nan 8.240 nan 0.000 0.525 132 Q N 0.571 120.282 119.800 -0.148 0.000 2.375 132 Q HA 0.796 5.136 4.340 -0.000 0.000 0.271 132 Q C -1.448 174.444 176.000 -0.179 0.000 1.074 132 Q CA -1.034 54.638 55.803 -0.217 0.000 0.808 132 Q CB 2.650 31.159 28.738 -0.383 0.000 1.327 132 Q HN 0.456 nan 8.270 nan 0.000 0.441 133 A N 2.184 124.907 122.820 -0.162 0.000 2.572 133 A HA 0.688 5.008 4.320 -0.000 0.000 0.295 133 A C -1.449 176.047 177.584 -0.146 0.000 1.072 133 A CA -0.610 51.329 52.037 -0.162 0.000 0.691 133 A CB 1.316 20.265 19.000 -0.086 0.000 1.291 133 A HN 0.536 nan 8.150 nan 0.000 0.404 134 I N 1.402 121.880 120.570 -0.152 0.000 2.339 134 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 134 I C -0.946 175.087 176.117 -0.140 0.000 0.994 134 I CA -0.389 60.820 61.300 -0.151 0.000 1.191 134 I CB 0.654 38.579 38.000 -0.125 0.000 1.343 134 I HN 0.704 nan 8.210 nan 0.000 0.458 135 Y N 6.170 126.336 120.300 -0.223 0.000 2.356 135 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 135 Y C 0.091 175.934 175.900 -0.095 0.000 0.958 135 Y CA -0.384 57.645 58.100 -0.119 0.000 1.196 135 Y CB 0.617 39.046 38.460 -0.052 0.000 1.137 135 Y HN 0.487 nan 8.280 nan 0.000 0.485 136 H N 5.156 124.057 119.070 -0.281 0.000 2.467 136 H HA 0.268 4.824 4.556 -0.000 0.000 0.331 136 H C -0.134 175.119 175.328 -0.125 0.000 1.120 136 H CA -0.929 55.032 56.048 -0.145 0.000 1.270 136 H CB 1.264 30.846 29.762 -0.299 0.000 1.466 136 H HN 0.577 nan 8.280 nan 0.000 0.504 137 R N 1.949 122.418 120.500 -0.052 0.000 2.504 137 R HA -0.068 4.272 4.340 -0.000 0.000 0.291 137 R C 0.253 176.413 176.300 -0.235 0.000 0.974 137 R CA -0.006 55.790 56.100 -0.507 0.000 1.077 137 R CB 0.324 30.049 30.300 -0.959 0.000 0.926 137 R HN 0.683 nan 8.270 nan 0.000 0.407 138 S N 3.096 118.714 115.700 -0.137 0.000 2.573 138 S HA -0.083 4.387 4.470 -0.000 0.000 0.297 138 S C 1.194 175.738 174.600 -0.092 0.000 1.280 138 S CA -0.207 57.951 58.200 -0.070 0.000 1.061 138 S CB 1.061 64.270 63.200 0.015 0.000 0.812 138 S HN 0.786 nan 8.310 nan 0.000 0.500 139 R N 2.889 123.349 120.500 -0.066 0.000 2.092 139 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 139 R C 1.439 177.718 176.300 -0.035 0.000 1.119 139 R CA 2.192 58.262 56.100 -0.049 0.000 0.970 139 R CB -0.796 29.489 30.300 -0.025 0.000 0.864 139 R HN 0.813 nan 8.270 nan 0.000 0.440 140 D N 0.111 120.499 120.400 -0.021 0.000 2.123 140 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 140 D C 1.657 177.943 176.300 -0.022 0.000 0.992 140 D CA 1.766 55.758 54.000 -0.012 0.000 0.833 140 D CB -0.368 40.432 40.800 -0.000 0.000 0.954 140 D HN 0.374 nan 8.370 nan 0.000 0.455 141 A N 0.847 123.644 122.820 -0.037 0.000 1.873 141 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 141 A C 2.142 179.684 177.584 -0.071 0.000 1.186 141 A CA 1.802 53.808 52.037 -0.052 0.000 0.616 141 A CB -0.611 18.345 19.000 -0.074 0.000 0.823 141 A HN 0.280 nan 8.150 nan 0.000 0.442 142 E N -0.072 120.070 120.200 -0.096 0.000 2.058 142 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 142 E C 1.914 178.490 176.600 -0.041 0.000 0.997 142 E CA 1.357 57.707 56.400 -0.084 0.000 0.801 142 E CB -0.250 29.397 29.700 -0.087 0.000 0.746 142 E HN 0.610 nan 8.360 nan 0.000 0.450 143 L N 0.209 121.415 121.223 -0.029 0.000 2.131 143 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 143 L C 2.506 179.370 176.870 -0.010 0.000 1.092 143 L CA 1.025 55.856 54.840 -0.014 0.000 0.759 143 L CB -0.293 41.761 42.059 -0.009 0.000 0.903 143 L HN 0.216 nan 8.230 nan 0.000 0.435 144 A N -0.497 122.316 122.820 -0.012 0.000 2.169 144 A HA 0.237 4.557 4.320 -0.000 0.000 0.212 144 A C 1.710 179.292 177.584 -0.003 0.000 1.153 144 A CA 0.723 52.757 52.037 -0.005 0.000 0.756 144 A CB -0.443 18.555 19.000 -0.003 0.000 0.813 144 A HN 0.494 nan 8.150 nan 0.000 0.471 145 G N 0.209 109.003 108.800 -0.010 0.000 2.198 145 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 145 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 145 G C 0.549 175.449 174.900 0.001 0.000 1.042 145 G CA 0.460 45.557 45.100 -0.004 0.000 0.791 145 G HN 1.368 nan 8.290 nan 0.000 0.502 146 I N -2.606 117.959 120.570 -0.008 0.000 3.928 146 I HA 0.534 4.704 4.170 -0.000 0.000 0.335 146 I C 1.390 177.515 176.117 0.013 0.000 1.325 146 I CA 0.352 61.657 61.300 0.008 0.000 1.107 146 I CB -0.045 37.962 38.000 0.012 0.000 1.014 146 I HN 1.204 nan 8.210 nan 0.000 0.400 147 G N 1.887 110.677 108.800 -0.018 0.000 2.528 147 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.262 147 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.262 147 G C -0.995 173.864 174.900 -0.068 0.000 1.200 147 G CA 0.090 45.188 45.100 -0.004 0.000 0.951 147 G HN 0.463 nan 8.290 nan 0.000 0.566 148 W N 1.861 123.193 121.300 0.054 0.000 2.391 148 W HA 0.585 5.245 4.660 -0.000 0.000 0.311 148 W C 1.020 177.561 176.519 0.037 0.000 1.087 148 W CA 0.152 57.539 57.345 0.070 0.000 1.209 148 W CB 1.576 31.063 29.460 0.046 0.000 1.273 148 W HN 0.803 nan 8.180 nan 0.000 0.482 149 T N -1.328 113.384 114.554 0.263 0.000 2.902 149 T HA 0.219 4.569 4.350 -0.000 0.000 0.280 149 T C 1.058 175.854 174.700 0.160 0.000 0.992 149 T CA -0.497 61.702 62.100 0.166 0.000 1.015 149 T CB 1.464 70.407 68.868 0.124 0.000 1.044 149 T HN 0.367 nan 8.240 nan 0.000 0.520 150 T N 0.700 115.313 114.554 0.098 0.000 2.759 150 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 150 T C 1.548 176.301 174.700 0.088 0.000 1.042 150 T CA 1.924 64.066 62.100 0.071 0.000 1.140 150 T CB -0.610 68.284 68.868 0.044 0.000 0.864 150 T HN 0.884 nan 8.240 nan 0.000 0.455 151 D N 0.768 121.230 120.400 0.103 0.000 2.097 151 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 151 D C 1.887 178.294 176.300 0.178 0.000 0.989 151 D CA 1.069 55.138 54.000 0.116 0.000 0.827 151 D CB -0.123 40.740 40.800 0.105 0.000 0.966 151 D HN 0.145 nan 8.370 nan 0.000 0.456 152 D N -0.449 120.100 120.400 0.249 0.000 2.084 152 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 152 D C 2.259 178.662 176.300 0.172 0.000 0.990 152 D CA 0.717 54.935 54.000 0.364 0.000 0.826 152 D CB -0.303 40.845 40.800 0.580 0.000 0.971 152 D HN 0.286 nan 8.370 nan 0.000 0.453 153 L N 0.723 122.038 121.223 0.153 0.000 2.046 153 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 153 L C 2.052 178.926 176.870 0.007 0.000 1.077 153 L CA 1.015 55.878 54.840 0.038 0.000 0.747 153 L CB -0.390 41.663 42.059 -0.012 0.000 0.896 153 L HN -0.050 nan 8.230 nan 0.000 0.432 154 D N 0.346 120.767 120.400 0.036 0.000 2.116 154 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 154 D C 1.225 177.554 176.300 0.047 0.000 0.998 154 D CA 1.152 55.172 54.000 0.033 0.000 0.836 154 D CB -0.089 40.735 40.800 0.040 0.000 0.951 154 D HN 0.283 nan 8.370 nan 0.000 0.449 158 Q N 1.106 120.928 119.800 0.037 0.000 2.079 158 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 158 Q C 1.953 177.991 176.000 0.062 0.000 0.974 158 Q CA 1.403 57.237 55.803 0.052 0.000 0.840 158 Q CB 0.097 28.880 28.738 0.075 0.000 0.898 158 Q HN 0.267 nan 8.270 nan 0.000 0.430 159 L N -0.078 121.195 121.223 0.083 0.000 2.017 159 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 159 L C 2.639 179.535 176.870 0.044 0.000 1.073 159 L CA 1.104 55.994 54.840 0.084 0.000 0.745 159 L CB -0.511 41.608 42.059 0.100 0.000 0.894 159 L HN 0.189 nan 8.230 nan 0.000 0.432 160 S N -0.330 115.384 115.700 0.024 0.000 2.383 160 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 160 S C 2.058 176.671 174.600 0.021 0.000 1.030 160 S CA 1.258 59.468 58.200 0.016 0.000 1.002 160 S CB -0.114 63.095 63.200 0.015 0.000 0.829 160 S HN 0.440 nan 8.310 nan 0.000 0.467 161 A N 0.917 123.750 122.820 0.022 0.000 2.066 161 A HA 0.207 4.527 4.320 -0.000 0.000 0.218 161 A C 2.023 179.617 177.584 0.017 0.000 1.157 161 A CA 0.783 52.830 52.037 0.018 0.000 0.670 161 A CB -0.515 18.494 19.000 0.016 0.000 0.804 161 A HN 0.586 nan 8.150 nan 0.000 0.453 162 L N -1.462 119.773 121.223 0.021 0.000 2.465 162 L HA 0.077 4.417 4.340 -0.000 0.000 0.224 162 L C 1.695 178.575 176.870 0.018 0.000 1.145 162 L CA 0.763 55.614 54.840 0.017 0.000 0.834 162 L CB -0.276 41.794 42.059 0.020 0.000 0.944 162 L HN 0.602 nan 8.230 nan 0.000 0.451 163 G N 0.431 109.242 108.800 0.018 0.000 2.138 163 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 163 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 163 G C 0.101 175.007 174.900 0.009 0.000 0.998 163 G CA -0.520 44.588 45.100 0.013 0.000 0.668 163 G HN 0.217 nan 8.290 nan 0.000 0.516 164 I N 1.273 121.854 120.570 0.017 0.000 2.395 164 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 164 I C 0.390 176.490 176.117 -0.030 0.000 1.023 164 I CA -0.359 60.946 61.300 0.007 0.000 1.350 164 I CB 1.031 39.063 38.000 0.053 0.000 1.409 164 I HN 0.112 nan 8.210 nan 0.000 0.507 165 E N 7.013 127.170 120.200 -0.072 0.000 2.130 165 E HA 0.391 4.741 4.350 -0.000 0.000 0.284 165 E C -0.917 175.590 176.600 -0.154 0.000 1.018 165 E CA -0.449 55.885 56.400 -0.110 0.000 0.817 165 E CB 1.252 30.873 29.700 -0.131 0.000 1.078 165 E HN 0.435 nan 8.360 nan 0.000 0.396 166 L N 2.079 123.202 121.223 -0.168 0.000 2.350 166 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 166 L C 0.193 176.890 176.870 -0.287 0.000 1.099 166 L CA -0.459 54.267 54.840 -0.191 0.000 0.808 166 L CB 1.314 43.268 42.059 -0.175 0.000 1.149 166 L HN 0.430 nan 8.230 nan 0.000 0.442 167 S N 3.353 118.899 115.700 -0.256 0.000 2.442 167 S HA 0.575 5.045 4.470 -0.000 0.000 0.297 167 S C -0.256 174.166 174.600 -0.296 0.000 1.131 167 S CA -0.467 57.555 58.200 -0.296 0.000 1.092 167 S CB 0.807 63.894 63.200 -0.189 0.000 0.998 167 S HN 0.305 nan 8.310 nan 0.000 0.478 168 I N 2.653 122.966 120.570 -0.429 0.000 2.377 168 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 168 I C 0.345 176.413 176.117 -0.082 0.000 0.987 168 I CA -0.194 60.914 61.300 -0.320 0.000 1.185 168 I CB 1.968 39.542 38.000 -0.710 0.000 1.341 168 I HN 0.454 nan 8.210 nan 0.000 0.455 169 T N 3.400 117.989 114.554 0.059 0.000 2.853 169 T HA 0.741 5.091 4.350 -0.000 0.000 0.311 169 T C -0.783 174.047 174.700 0.217 0.000 1.307 169 T CA -0.220 61.937 62.100 0.095 0.000 1.019 169 T CB 1.811 70.615 68.868 -0.108 0.000 1.264 169 T HN 1.024 nan 8.240 nan 0.000 0.497 170 G N 0.753 109.674 108.800 0.202 0.000 2.403 170 G HA2 0.433 4.393 3.960 -0.000 0.000 0.393 170 G HA3 0.433 4.393 3.960 -0.000 0.000 0.393 170 G C 0.799 175.798 174.900 0.166 0.000 1.106 170 G CA 0.441 45.620 45.100 0.131 0.000 1.305 170 G HN 1.934 nan 8.290 nan 0.000 0.628 171 G N 0.312 109.199 108.800 0.146 0.000 2.225 171 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.267 171 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.267 171 G C 0.613 175.648 174.900 0.225 0.000 1.024 171 G CA 0.308 45.497 45.100 0.149 0.000 0.784 171 G HN 1.427 nan 8.290 nan 0.000 0.507 172 I N 0.808 121.532 120.570 0.257 0.000 2.662 172 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 172 I C 1.183 177.386 176.117 0.142 0.000 1.161 172 I CA 0.256 61.706 61.300 0.250 0.000 1.415 172 I CB 0.146 38.272 38.000 0.210 0.000 1.385 172 I HN 0.356 nan 8.210 nan 0.000 0.552 173 V N 5.754 125.746 119.914 0.129 0.000 3.102 173 V HA 0.504 4.624 4.120 -0.000 0.000 0.312 173 V C -2.347 173.778 176.094 0.052 0.000 1.135 173 V CA -1.728 60.622 62.300 0.083 0.000 1.022 173 V CB 1.557 33.438 31.823 0.097 0.000 1.056 173 V HN 0.335 nan 8.190 nan 0.000 0.436 174 P HA -0.095 nan 4.420 nan 0.000 0.218 174 P C 1.134 178.490 177.300 0.093 0.000 1.148 174 P CA 1.633 64.759 63.100 0.044 0.000 0.822 174 P CB 0.186 31.915 31.700 0.048 0.000 0.784 175 E N -0.593 119.672 120.200 0.109 0.000 2.204 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 175 E C 1.409 178.138 176.600 0.214 0.000 0.990 175 E CA 1.069 57.562 56.400 0.155 0.000 0.821 175 E CB -0.853 28.925 29.700 0.130 0.000 0.750 175 E HN 0.362 nan 8.360 nan 0.000 0.477 176 D N 0.033 120.507 120.400 0.124 0.000 2.323 176 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 176 D C 1.668 177.842 176.300 -0.210 0.000 0.973 176 D CA 0.279 54.270 54.000 -0.015 0.000 0.874 176 D CB 0.079 40.956 40.800 0.129 0.000 0.930 176 D HN 0.134 nan 8.370 nan 0.000 0.521 177 I N 1.512 122.074 120.570 -0.014 0.000 2.208 177 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 177 I C 2.542 178.574 176.117 -0.143 0.000 1.097 177 I CA 1.096 62.418 61.300 0.037 0.000 1.363 177 I CB -1.394 36.654 38.000 0.081 0.000 1.051 177 I HN 0.163 nan 8.210 nan 0.000 0.413 178 Y N 1.287 121.330 120.300 -0.428 0.000 2.241 178 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 178 Y C 2.311 177.739 175.900 -0.788 0.000 1.166 178 Y CA 1.142 58.596 58.100 -1.076 0.000 1.203 178 Y CB -1.440 36.581 38.460 -0.732 0.000 0.977 178 Y HN 0.042 nan 8.280 nan 0.000 0.529 179 L N -0.908 119.339 121.223 -1.626 0.000 2.261 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 179 L C 1.145 177.334 176.870 -1.134 0.000 1.114 179 L CA 1.181 55.095 54.840 -1.543 0.000 0.777 179 L CB -0.536 40.469 42.059 -1.757 0.000 0.910 179 L HN 0.251 nan 8.230 nan 0.000 0.440 180 F N -0.957 118.773 119.950 -0.366 0.000 2.664 180 F HA 0.168 4.695 4.527 -0.000 0.000 0.303 180 F C 1.247 176.993 175.800 -0.089 0.000 1.092 180 F CA -0.849 57.085 58.000 -0.110 0.000 1.305 180 F CB -0.432 38.672 39.000 0.173 0.000 1.054 180 F HN -0.014 nan 8.300 nan 0.000 0.565 181 E N 0.683 120.677 120.200 -0.344 0.000 2.502 181 E HA 0.221 4.571 4.350 -0.000 0.000 0.261 181 E C 1.437 177.880 176.600 -0.263 0.000 0.974 181 E CA 1.049 57.124 56.400 -0.542 0.000 0.936 181 E CB 0.260 29.650 29.700 -0.517 0.000 0.926 181 E HN 0.527 nan 8.360 nan 0.000 0.459 182 G N 3.885 112.534 108.800 -0.252 0.000 2.225 182 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 182 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 182 G C 0.270 175.197 174.900 0.046 0.000 0.988 182 G CA 0.249 45.302 45.100 -0.077 0.000 0.625 182 G HN 0.550 nan 8.290 nan 0.000 0.527 183 I N 1.411 122.068 120.570 0.145 0.000 2.342 183 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 183 I C 0.667 176.941 176.117 0.261 0.000 1.010 183 I CA -0.613 60.785 61.300 0.164 0.000 1.308 183 I CB 1.226 39.317 38.000 0.152 0.000 1.400 183 I HN -0.059 nan 8.210 nan 0.000 0.488 184 K N 5.071 125.553 120.400 0.137 0.000 2.395 184 K HA 0.162 4.482 4.320 -0.000 0.000 0.283 184 K C -0.586 175.999 176.600 -0.024 0.000 1.068 184 K CA 0.278 56.622 56.287 0.094 0.000 1.039 184 K CB 0.113 32.635 32.500 0.037 0.000 0.924 184 K HN 0.532 nan 8.250 nan 0.000 0.468 185 T N 3.627 118.113 114.554 -0.113 0.000 2.847 185 T HA 0.159 4.509 4.350 -0.000 0.000 0.291 185 T C 0.673 175.138 174.700 -0.392 0.000 0.998 185 T CA -0.883 60.995 62.100 -0.369 0.000 0.967 185 T CB 1.610 70.078 68.868 -0.668 0.000 0.954 185 T HN 0.335 nan 8.240 nan 0.000 0.441 186 K N 2.134 122.340 120.400 -0.323 0.000 2.007 186 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 186 K C 1.273 177.733 176.600 -0.234 0.000 1.047 186 K CA 1.166 57.315 56.287 -0.231 0.000 0.937 186 K CB 0.101 32.477 32.500 -0.207 0.000 0.718 186 K HN 0.818 nan 8.250 nan 0.000 0.438 187 T N -2.750 111.607 114.554 -0.327 0.000 2.868 187 T HA 0.550 4.900 4.350 -0.000 0.000 0.306 187 T C -0.758 173.626 174.700 -0.526 0.000 1.224 187 T CA -0.870 61.072 62.100 -0.264 0.000 1.012 187 T CB 1.122 69.962 68.868 -0.046 0.000 1.221 187 T HN -0.104 nan 8.240 nan 0.000 0.499 188 F N 0.935 120.799 119.950 -0.145 0.000 2.436 188 F HA 0.666 5.193 4.527 -0.000 0.000 0.340 188 F C 0.191 175.953 175.800 -0.062 0.000 1.113 188 F CA -1.066 56.854 58.000 -0.133 0.000 1.022 188 F CB 1.475 40.401 39.000 -0.125 0.000 1.128 188 F HN 0.433 nan 8.300 nan 0.000 0.466 189 I N 3.190 123.823 120.570 0.105 0.000 2.404 189 I HA 0.744 4.914 4.170 -0.000 0.000 0.293 189 I C -0.180 175.996 176.117 0.098 0.000 0.992 189 I CA -0.515 60.828 61.300 0.072 0.000 1.149 189 I CB 1.554 39.561 38.000 0.011 0.000 1.315 189 I HN 0.692 nan 8.210 nan 0.000 0.446 190 A N 3.773 126.646 122.820 0.088 0.000 2.530 190 A HA 0.918 5.238 4.320 -0.000 0.000 0.288 190 A C 0.027 177.651 177.584 0.068 0.000 1.172 190 A CA -0.067 52.023 52.037 0.087 0.000 0.733 190 A CB 1.286 20.344 19.000 0.096 0.000 1.320 190 A HN 0.761 nan 8.150 nan 0.000 0.419 191 G N -0.757 108.083 108.800 0.066 0.000 2.487 191 G HA2 0.288 4.248 3.960 -0.000 0.000 0.212 191 G HA3 0.288 4.248 3.960 -0.000 0.000 0.212 191 G C 0.793 175.725 174.900 0.054 0.000 1.988 191 G CA 0.027 45.159 45.100 0.053 0.000 0.724 191 G HN 0.461 nan 8.290 nan 0.000 0.755 192 R N 1.062 121.593 120.500 0.053 0.000 2.096 192 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 192 R C 2.715 179.051 176.300 0.060 0.000 1.127 192 R CA 1.246 57.377 56.100 0.051 0.000 0.968 192 R CB -1.383 28.944 30.300 0.045 0.000 0.861 192 R HN 0.355 nan 8.270 nan 0.000 0.440 193 A N 0.660 123.518 122.820 0.065 0.000 2.032 193 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 193 A C 2.128 179.761 177.584 0.083 0.000 1.165 193 A CA 1.250 53.327 52.037 0.067 0.000 0.645 193 A CB -0.392 18.649 19.000 0.070 0.000 0.807 193 A HN 0.250 nan 8.150 nan 0.000 0.453 194 L N -1.863 119.423 121.223 0.104 0.000 2.513 194 L HA 0.277 4.617 4.340 -0.000 0.000 0.222 194 L C 1.392 178.381 176.870 0.199 0.000 1.096 194 L CA 0.152 55.095 54.840 0.172 0.000 0.857 194 L CB -0.108 42.046 42.059 0.159 0.000 1.026 194 L HN 0.388 nan 8.230 nan 0.000 0.469 195 A N -0.414 122.477 122.820 0.118 0.000 2.247 195 A HA 0.677 4.997 4.320 -0.000 0.000 0.313 195 A C 0.969 178.609 177.584 0.094 0.000 1.109 195 A CA 0.285 52.381 52.037 0.098 0.000 0.890 195 A CB -0.050 18.981 19.000 0.052 0.000 1.239 195 A HN 0.268 nan 8.150 nan 0.000 0.506 196 G N -0.679 108.168 108.800 0.077 0.000 2.582 196 G HA2 0.049 4.009 3.960 -0.000 0.000 0.300 196 G HA3 0.049 4.009 3.960 -0.000 0.000 0.300 196 G C 1.331 176.267 174.900 0.060 0.000 1.300 196 G CA 1.803 46.939 45.100 0.060 0.000 0.959 196 G HN 2.124 nan 8.290 nan 0.000 0.548 197 A N -0.792 122.051 122.820 0.038 0.000 1.852 197 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 197 A C 2.009 179.600 177.584 0.010 0.000 1.215 197 A CA 2.725 54.776 52.037 0.024 0.000 0.641 197 A CB -0.544 18.466 19.000 0.018 0.000 0.838 197 A HN 0.923 nan 8.150 nan 0.000 0.450 198 E N -0.523 119.680 120.200 0.005 0.000 2.437 198 E HA 0.289 4.639 4.350 -0.000 0.000 0.195 198 E C 1.532 178.104 176.600 -0.047 0.000 1.029 198 E CA 0.285 56.671 56.400 -0.022 0.000 0.948 198 E CB 0.038 29.731 29.700 -0.012 0.000 1.082 198 E HN 0.570 nan 8.360 nan 0.000 0.456 199 G N 1.214 110.004 108.800 -0.017 0.000 2.446 199 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.217 199 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.217 199 G C 1.480 176.215 174.900 -0.274 0.000 1.168 199 G CA 0.700 45.807 45.100 0.011 0.000 0.771 199 G HN 0.296 nan 8.290 nan 0.000 0.551 200 Q N -0.482 118.951 119.800 -0.611 0.000 2.124 200 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 200 Q C 2.542 178.256 176.000 -0.477 0.000 0.977 200 Q CA 1.568 56.714 55.803 -1.095 0.000 0.850 200 Q CB -0.173 28.062 28.738 -0.838 0.000 0.901 200 Q HN 0.665 nan 8.270 nan 0.000 0.429 201 Q N -0.794 118.852 119.800 -0.256 0.000 2.079 201 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 201 Q C 1.805 177.747 176.000 -0.098 0.000 0.974 201 Q CA 1.865 57.586 55.803 -0.137 0.000 0.840 201 Q CB 0.120 28.808 28.738 -0.084 0.000 0.898 201 Q HN 0.401 nan 8.270 nan 0.000 0.430 202 T N 0.586 115.089 114.554 -0.085 0.000 2.684 202 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 202 T C 1.769 176.457 174.700 -0.021 0.000 1.036 202 T CA 1.241 63.323 62.100 -0.031 0.000 1.148 202 T CB -0.421 68.448 68.868 0.001 0.000 0.863 202 T HN 0.452 nan 8.240 nan 0.000 0.436 203 A N 1.656 124.448 122.820 -0.046 0.000 1.883 203 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 203 A C 2.686 180.274 177.584 0.007 0.000 1.186 203 A CA 2.091 54.141 52.037 0.023 0.000 0.624 203 A CB -1.274 17.787 19.000 0.102 0.000 0.822 203 A HN 0.524 nan 8.150 nan 0.000 0.444 204 A N -0.263 122.531 122.820 -0.044 0.000 1.908 204 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 204 A C 2.529 180.113 177.584 0.000 0.000 1.181 204 A CA 2.357 54.382 52.037 -0.020 0.000 0.627 204 A CB -1.090 17.883 19.000 -0.045 0.000 0.818 204 A HN 1.153 nan 8.150 nan 0.000 0.445 205 A N -0.403 122.414 122.820 -0.006 0.000 1.902 205 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 205 A C 2.184 179.783 177.584 0.025 0.000 1.181 205 A CA 1.503 53.547 52.037 0.011 0.000 0.623 205 A CB -0.602 18.404 19.000 0.009 0.000 0.818 205 A HN 0.475 nan 8.150 nan 0.000 0.443 206 L N -1.023 120.210 121.223 0.017 0.000 1.989 206 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 206 L C 2.887 179.778 176.870 0.035 0.000 1.071 206 L CA 1.744 56.585 54.840 0.003 0.000 0.749 206 L CB -0.510 41.543 42.059 -0.010 0.000 0.890 206 L HN 0.336 nan 8.230 nan 0.000 0.431 207 R N -0.249 120.279 120.500 0.048 0.000 2.091 207 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 207 R C 2.242 178.587 176.300 0.076 0.000 1.136 207 R CA 1.748 57.889 56.100 0.068 0.000 0.959 207 R CB -0.391 29.944 30.300 0.058 0.000 0.856 207 R HN 0.436 nan 8.270 nan 0.000 0.437 208 E N 0.391 120.624 120.200 0.054 0.000 2.085 208 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 208 E C 1.970 178.609 176.600 0.066 0.000 0.994 208 E CA 1.235 57.662 56.400 0.044 0.000 0.801 208 E CB 0.207 29.923 29.700 0.027 0.000 0.743 208 E HN 0.253 nan 8.360 nan 0.000 0.453 209 Q N 0.129 119.997 119.800 0.115 0.000 2.079 209 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 209 Q C 2.391 178.604 176.000 0.354 0.000 0.974 209 Q CA 0.982 56.917 55.803 0.221 0.000 0.840 209 Q CB -0.237 28.662 28.738 0.268 0.000 0.898 209 Q HN 0.455 nan 8.270 nan 0.000 0.430 210 I N 1.497 122.269 120.570 0.337 0.000 2.208 210 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 210 I C 1.630 178.015 176.117 0.445 0.000 1.097 210 I CA 1.265 62.875 61.300 0.517 0.000 1.363 210 I CB -0.309 37.856 38.000 0.274 0.000 1.051 210 I HN 0.092 nan 8.210 nan 0.000 0.413 211 D N 0.732 121.259 120.400 0.213 0.000 2.178 211 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 211 D C 2.300 178.602 176.300 0.003 0.000 0.980 211 D CA 1.071 55.140 54.000 0.115 0.000 0.842 211 D CB -0.250 40.583 40.800 0.053 0.000 0.948 211 D HN 0.363 nan 8.370 nan 0.000 0.472 212 R N -0.599 119.811 120.500 -0.151 0.000 2.120 212 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 212 R C 1.432 177.341 176.300 -0.653 0.000 1.123 212 R CA 0.913 56.680 56.100 -0.554 0.000 0.975 212 R CB -0.104 29.538 30.300 -1.095 0.000 0.866 212 R HN 0.233 nan 8.270 nan 0.000 0.446 213 F N -2.562 117.407 119.950 0.031 0.000 2.746 213 F HA 0.254 4.781 4.527 0.000 0.000 0.313 213 F C 0.522 176.072 175.800 -0.418 0.000 1.095 213 F CA -0.489 57.360 58.000 -0.253 0.000 1.224 213 F CB 0.550 39.257 39.000 -0.487 0.000 1.060 213 F HN -0.068 nan 8.300 nan 0.000 0.584 214 W N 0.622 122.033 121.300 0.185 0.000 2.761 214 W HA 0.587 5.247 4.660 -0.000 0.000 0.340 214 W C -1.997 174.567 176.519 0.075 0.000 1.072 214 W CA -0.765 56.660 57.345 0.134 0.000 1.215 214 W CB 1.254 30.802 29.460 0.147 0.000 1.420 214 W HN -0.167 nan 8.180 nan 0.000 0.519 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.198 63.100 0.163 0.000 0.800 215 P CB 0.000 31.770 31.700 0.117 0.000 0.726