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 2bkm_1_B DATA FIRST_RESID 3 DATA SEQUENCE EQWQTLYEAI GGEETVAKLV EAFYRRVAAH PDLRPIFPDD LTETAHKQKQ DATA SEQUENCE FLTQYLGGPP LYTAEHGHPM LRARHLRFEI TPKRAEAWLA CMRAAMDEIG DATA SEQUENCE LSGPAREQFY HRLVLTAHHM VNTPDHLD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.650 176.600 0.083 0.000 1.382 3 E CA 0.000 56.438 56.400 0.063 0.000 0.976 3 E CB 0.000 29.724 29.700 0.039 0.000 0.812 4 Q N 1.888 121.726 119.800 0.063 0.000 2.313 4 Q HA 0.158 4.503 4.340 0.009 0.000 0.266 4 Q C -0.118 175.952 176.000 0.116 0.000 0.989 4 Q CA -0.192 55.658 55.803 0.078 0.000 0.890 4 Q CB 1.174 29.931 28.738 0.031 0.000 1.200 4 Q HN 0.440 nan 8.270 nan 0.000 0.396 5 W N 4.807 126.107 121.300 -0.000 0.000 2.308 5 W HA 0.063 4.727 4.660 0.007 0.000 0.324 5 W C -0.965 175.553 176.519 -0.001 0.000 1.387 5 W CA 0.031 57.376 57.345 -0.001 0.000 1.250 5 W CB 0.744 30.203 29.460 -0.002 0.000 1.257 5 W HN 0.835 nan 8.180 nan 0.000 0.554 6 Q N 3.578 122.680 119.800 -1.163 0.000 2.435 6 Q HA 0.337 4.682 4.340 0.009 0.000 0.282 6 Q C -0.675 174.426 176.000 -1.498 0.000 1.020 6 Q CA -0.858 54.229 55.803 -1.194 0.000 0.820 6 Q CB 1.567 29.995 28.738 -0.516 0.000 1.436 6 Q HN 0.419 nan 8.270 nan 0.000 0.395 7 T N -0.680 113.287 114.554 -0.979 0.000 2.900 7 T HA 0.122 4.477 4.350 0.009 0.000 0.307 7 T C 0.901 175.403 174.700 -0.330 0.000 1.065 7 T CA -0.625 61.137 62.100 -0.563 0.000 1.105 7 T CB 0.601 69.374 68.868 -0.159 0.000 0.979 7 T HN 0.567 nan 8.240 nan 0.000 0.544 8 L N 1.633 122.743 121.223 -0.187 0.000 2.131 8 L HA 0.048 4.393 4.340 0.009 0.000 0.210 8 L C 2.163 178.957 176.870 -0.127 0.000 1.092 8 L CA 1.499 56.255 54.840 -0.139 0.000 0.759 8 L CB -1.547 40.449 42.059 -0.106 0.000 0.903 8 L HN 0.893 nan 8.230 nan 0.000 0.435 9 Y N 0.338 120.499 120.300 -0.230 0.000 2.081 9 Y HA -0.346 4.209 4.550 0.008 0.000 0.280 9 Y C 2.700 178.502 175.900 -0.164 0.000 1.163 9 Y CA 2.311 60.288 58.100 -0.205 0.000 1.135 9 Y CB -0.016 38.351 38.460 -0.155 0.000 0.970 9 Y HN 0.352 nan 8.280 nan 0.000 0.498 10 E N -0.071 120.034 120.200 -0.160 0.000 2.077 10 E HA -0.227 4.128 4.350 0.009 0.000 0.193 10 E C 2.258 178.724 176.600 -0.222 0.000 0.989 10 E CA 0.906 57.162 56.400 -0.240 0.000 0.800 10 E CB -0.296 29.301 29.700 -0.173 0.000 0.746 10 E HN 0.594 nan 8.360 nan 0.000 0.452 11 A N 1.449 124.152 122.820 -0.195 0.000 1.940 11 A HA -0.171 4.155 4.320 0.009 0.000 0.219 11 A C 2.150 179.660 177.584 -0.125 0.000 1.176 11 A CA 1.569 53.515 52.037 -0.152 0.000 0.631 11 A CB -0.784 18.134 19.000 -0.136 0.000 0.814 11 A HN 0.521 nan 8.150 nan 0.000 0.446 12 I N -4.812 115.673 120.570 -0.141 0.000 3.684 12 I HA 0.461 4.636 4.170 0.009 0.000 0.304 12 I C 1.148 177.189 176.117 -0.127 0.000 1.278 12 I CA 0.710 61.953 61.300 -0.096 0.000 1.272 12 I CB -0.032 37.937 38.000 -0.052 0.000 1.029 12 I HN 0.362 nan 8.210 nan 0.000 0.458 13 G N 0.702 109.384 108.800 -0.197 0.000 2.148 13 G HA2 0.000 3.965 3.960 0.009 0.000 0.203 13 G HA3 0.000 3.965 3.960 0.009 0.000 0.203 13 G C 0.795 175.505 174.900 -0.317 0.000 0.993 13 G CA -0.238 44.740 45.100 -0.203 0.000 0.661 13 G HN 1.290 nan 8.290 nan 0.000 0.518 14 G N 0.181 108.630 108.800 -0.585 0.000 2.582 14 G HA2 -0.254 3.711 3.960 0.009 0.000 0.288 14 G HA3 -0.254 3.711 3.960 0.009 0.000 0.288 14 G C 0.963 175.519 174.900 -0.574 0.000 1.247 14 G CA 1.107 45.518 45.100 -1.149 0.000 0.972 14 G HN 1.184 nan 8.290 nan 0.000 0.557 15 E N 0.541 120.577 120.200 -0.273 0.000 2.070 15 E HA -0.211 4.144 4.350 0.009 0.000 0.197 15 E C 2.312 178.925 176.600 0.022 0.000 1.004 15 E CA 2.384 58.820 56.400 0.059 0.000 0.805 15 E CB -0.387 29.385 29.700 0.119 0.000 0.744 15 E HN 0.700 nan 8.360 nan 0.000 0.451 16 E N -0.683 119.499 120.200 -0.029 0.000 2.085 16 E HA -0.151 4.204 4.350 0.009 0.000 0.194 16 E C 1.920 178.521 176.600 0.001 0.000 0.994 16 E CA 1.855 58.251 56.400 -0.007 0.000 0.801 16 E CB -0.000 29.684 29.700 -0.025 0.000 0.743 16 E HN 0.204 nan 8.360 nan 0.000 0.453 17 T N 0.305 114.839 114.554 -0.032 0.000 2.737 17 T HA -0.104 4.251 4.350 0.009 0.000 0.265 17 T C 1.931 176.662 174.700 0.052 0.000 1.038 17 T CA 1.251 63.349 62.100 -0.003 0.000 1.144 17 T CB -0.158 68.688 68.868 -0.035 0.000 0.866 17 T HN 0.029 nan 8.240 nan 0.000 0.434 18 V N 1.794 121.748 119.914 0.066 0.000 2.343 18 V HA -0.174 3.951 4.120 0.009 0.000 0.247 18 V C 2.892 179.068 176.094 0.137 0.000 1.051 18 V CA 1.733 64.115 62.300 0.137 0.000 1.036 18 V CB -1.227 30.715 31.823 0.198 0.000 0.654 18 V HN 0.525 nan 8.190 nan 0.000 0.451 19 A N -0.277 122.613 122.820 0.117 0.000 1.877 19 A HA -0.242 4.083 4.320 0.009 0.000 0.216 19 A C 2.305 179.952 177.584 0.105 0.000 1.186 19 A CA 2.029 54.136 52.037 0.118 0.000 0.620 19 A CB -0.456 18.603 19.000 0.098 0.000 0.822 19 A HN 0.533 nan 8.150 nan 0.000 0.443 20 K N -0.975 119.471 120.400 0.077 0.000 2.057 20 K HA -0.117 4.208 4.320 0.009 0.000 0.207 20 K C 1.934 178.576 176.600 0.070 0.000 1.049 20 K CA 1.368 57.693 56.287 0.062 0.000 0.931 20 K CB -0.359 32.165 32.500 0.040 0.000 0.714 20 K HN 0.390 nan 8.250 nan 0.000 0.440 21 L N 0.917 122.187 121.223 0.079 0.000 2.017 21 L HA -0.162 4.183 4.340 0.009 0.000 0.208 21 L C 2.033 178.952 176.870 0.083 0.000 1.073 21 L CA 1.498 56.380 54.840 0.070 0.000 0.745 21 L CB -0.367 41.750 42.059 0.096 0.000 0.894 21 L HN -0.101 nan 8.230 nan 0.000 0.432 22 V N -0.312 119.682 119.914 0.132 0.000 2.343 22 V HA -0.314 3.812 4.120 0.009 0.000 0.247 22 V C 2.587 178.834 176.094 0.254 0.000 1.051 22 V CA 2.017 64.446 62.300 0.215 0.000 1.036 22 V CB -0.588 31.413 31.823 0.297 0.000 0.654 22 V HN 0.564 nan 8.190 nan 0.000 0.451 23 E N -0.039 120.273 120.200 0.187 0.000 2.058 23 E HA -0.235 4.120 4.350 0.009 0.000 0.194 23 E C 2.220 178.876 176.600 0.094 0.000 0.997 23 E CA 1.510 58.001 56.400 0.152 0.000 0.801 23 E CB -0.281 29.480 29.700 0.102 0.000 0.746 23 E HN 0.587 nan 8.360 nan 0.000 0.450 24 A N 0.104 122.960 122.820 0.061 0.000 1.929 24 A HA -0.131 4.194 4.320 0.009 0.000 0.216 24 A C 1.993 179.554 177.584 -0.038 0.000 1.176 24 A CA 1.001 53.044 52.037 0.010 0.000 0.628 24 A CB -0.764 18.241 19.000 0.008 0.000 0.816 24 A HN 0.498 nan 8.150 nan 0.000 0.444 25 F N -0.738 119.072 119.950 -0.234 0.000 2.102 25 F HA -0.219 4.312 4.527 0.007 0.000 0.298 25 F C 2.078 177.558 175.800 -0.533 0.000 1.105 25 F CA 1.854 59.579 58.000 -0.458 0.000 1.239 25 F CB -0.212 38.403 39.000 -0.642 0.000 0.991 25 F HN 0.307 nan 8.300 nan 0.000 0.474 26 Y N 0.060 120.207 120.300 -0.255 0.000 2.439 26 Y HA -0.043 4.513 4.550 0.011 0.000 0.292 26 Y C 2.455 178.167 175.900 -0.314 0.000 1.130 26 Y CA 0.759 58.626 58.100 -0.389 0.000 1.254 26 Y CB -0.327 38.033 38.460 -0.166 0.000 1.000 26 Y HN -0.065 nan 8.280 nan 0.000 0.554 27 R N -0.142 120.298 120.500 -0.101 0.000 2.081 27 R HA -0.132 4.214 4.340 0.009 0.000 0.235 27 R C 2.155 178.354 176.300 -0.170 0.000 1.131 27 R CA 1.041 57.082 56.100 -0.098 0.000 0.960 27 R CB -0.096 30.170 30.300 -0.058 0.000 0.856 27 R HN 0.199 nan 8.270 nan 0.000 0.436 28 R N 0.264 120.607 120.500 -0.262 0.000 2.073 28 R HA -0.030 4.315 4.340 0.009 0.000 0.229 28 R C 2.314 178.417 176.300 -0.328 0.000 1.120 28 R CA 0.819 56.761 56.100 -0.264 0.000 0.967 28 R CB -1.015 29.117 30.300 -0.279 0.000 0.862 28 R HN 0.103 nan 8.270 nan 0.000 0.436 29 V N 1.580 121.132 119.914 -0.604 0.000 2.332 29 V HA -0.231 3.895 4.120 0.009 0.000 0.248 29 V C 2.448 178.344 176.094 -0.330 0.000 1.055 29 V CA 1.961 63.877 62.300 -0.641 0.000 1.038 29 V CB -0.860 30.306 31.823 -1.096 0.000 0.651 29 V HN 0.328 nan 8.190 nan 0.000 0.450 30 A N -0.504 122.166 122.820 -0.250 0.000 2.067 30 A HA 0.046 4.372 4.320 0.009 0.000 0.219 30 A C 2.185 179.725 177.584 -0.073 0.000 1.158 30 A CA 1.710 53.673 52.037 -0.124 0.000 0.661 30 A CB -0.420 18.530 19.000 -0.084 0.000 0.801 30 A HN 0.593 nan 8.150 nan 0.000 0.452 31 A N -2.072 120.698 122.820 -0.084 0.000 2.238 31 A HA 0.150 4.476 4.320 0.009 0.000 0.210 31 A C 0.926 178.477 177.584 -0.056 0.000 1.179 31 A CA -0.088 51.910 52.037 -0.065 0.000 0.827 31 A CB -0.315 18.637 19.000 -0.080 0.000 0.856 31 A HN 0.526 nan 8.150 nan 0.000 0.488 32 H N 1.283 120.289 119.070 -0.107 0.000 2.604 32 H HA 0.225 4.786 4.556 0.007 0.000 0.306 32 H C -1.853 173.460 175.328 -0.025 0.000 1.075 32 H CA -1.860 54.144 56.048 -0.074 0.000 1.357 32 H CB 1.601 31.300 29.762 -0.105 0.000 1.426 32 H HN 0.105 nan 8.280 nan 0.000 0.470 33 P HA -0.099 nan 4.420 nan 0.000 0.222 33 P C 0.542 177.971 177.300 0.215 0.000 1.147 33 P CA 0.835 63.989 63.100 0.090 0.000 0.790 33 P CB 0.652 32.350 31.700 -0.004 0.000 0.780 34 D N -0.956 119.714 120.400 0.449 0.000 2.347 34 D HA 0.088 4.733 4.640 0.009 0.000 0.213 34 D C 1.915 178.333 176.300 0.197 0.000 0.985 34 D CA 0.615 54.781 54.000 0.278 0.000 0.879 34 D CB 0.310 41.256 40.800 0.245 0.000 0.919 34 D HN 0.280 nan 8.370 nan 0.000 0.526 35 L N -0.495 120.854 121.223 0.211 0.000 2.526 35 L HA 0.195 4.540 4.340 0.009 0.000 0.210 35 L C 2.416 179.452 176.870 0.278 0.000 1.048 35 L CA -0.190 54.784 54.840 0.223 0.000 0.852 35 L CB 0.005 42.110 42.059 0.076 0.000 1.128 35 L HN -0.201 nan 8.230 nan 0.000 0.482 36 R N 1.138 121.739 120.500 0.168 0.000 2.119 36 R HA -0.197 4.148 4.340 0.009 0.000 0.246 36 R C -0.517 175.875 176.300 0.153 0.000 1.146 36 R CA 2.069 58.249 56.100 0.133 0.000 0.962 36 R CB -1.113 29.230 30.300 0.071 0.000 0.863 36 R HN 0.221 nan 8.270 nan 0.000 0.442 37 P HA -0.162 nan 4.420 nan 0.000 0.216 37 P C 1.257 178.613 177.300 0.094 0.000 1.153 37 P CA 1.637 64.798 63.100 0.101 0.000 0.858 37 P CB -0.199 31.556 31.700 0.092 0.000 0.789 38 I N -7.574 113.048 120.570 0.087 0.000 3.783 38 I HA 0.207 4.382 4.170 0.009 0.000 0.310 38 I C 0.579 176.549 176.117 -0.245 0.000 1.274 38 I CA -0.038 61.232 61.300 -0.051 0.000 1.294 38 I CB -0.439 37.485 38.000 -0.127 0.000 1.051 38 I HN -0.313 nan 8.210 nan 0.000 0.435 39 F N 2.824 122.715 119.950 -0.098 0.000 2.371 39 F HA 0.506 5.037 4.527 0.008 0.000 0.329 39 F C -1.856 173.919 175.800 -0.041 0.000 1.107 39 F CA -2.183 55.759 58.000 -0.098 0.000 1.137 39 F CB 0.094 39.068 39.000 -0.045 0.000 1.214 39 F HN -0.213 nan 8.300 nan 0.000 0.536 40 P HA 0.043 nan 4.420 nan 0.000 0.269 40 P C 0.032 177.388 177.300 0.093 0.000 1.215 40 P CA -0.026 63.131 63.100 0.094 0.000 0.780 40 P CB 0.646 32.390 31.700 0.074 0.000 0.898 41 D N -0.238 120.199 120.400 0.062 0.000 2.133 41 D HA -0.150 4.495 4.640 0.009 0.000 0.195 41 D C 0.444 176.763 176.300 0.031 0.000 0.997 41 D CA 1.665 55.691 54.000 0.044 0.000 0.840 41 D CB -0.166 40.653 40.800 0.033 0.000 0.947 41 D HN 0.445 nan 8.370 nan 0.000 0.452 42 D N -0.118 120.298 120.400 0.027 0.000 2.349 42 D HA 0.132 4.778 4.640 0.009 0.000 0.232 42 D C 0.534 176.835 176.300 0.001 0.000 1.071 42 D CA -0.323 53.684 54.000 0.011 0.000 0.832 42 D CB 1.242 42.048 40.800 0.010 0.000 1.086 42 D HN -0.017 nan 8.370 nan 0.000 0.504 43 L N 3.230 124.435 121.223 -0.030 0.000 2.629 43 L HA 0.042 4.387 4.340 0.009 0.000 0.230 43 L C 2.091 178.886 176.870 -0.125 0.000 1.151 43 L CA -0.011 54.766 54.840 -0.105 0.000 0.924 43 L CB 0.005 41.959 42.059 -0.176 0.000 1.137 43 L HN 0.363 nan 8.230 nan 0.000 0.457 44 T N -0.475 114.053 114.554 -0.045 0.000 2.622 44 T HA -0.256 4.099 4.350 0.009 0.000 0.266 44 T C 1.749 176.458 174.700 0.014 0.000 1.047 44 T CA 1.675 63.767 62.100 -0.014 0.000 1.159 44 T CB -0.005 68.863 68.868 -0.000 0.000 0.863 44 T HN 0.407 nan 8.240 nan 0.000 0.422 45 E N 0.288 120.502 120.200 0.024 0.000 2.072 45 E HA -0.151 4.204 4.350 0.009 0.000 0.191 45 E C 2.258 178.918 176.600 0.099 0.000 0.985 45 E CA 1.361 57.811 56.400 0.082 0.000 0.801 45 E CB -0.100 29.642 29.700 0.070 0.000 0.750 45 E HN 0.426 nan 8.360 nan 0.000 0.452 46 T N 0.787 115.340 114.554 -0.001 0.000 2.665 46 T HA -0.210 4.145 4.350 0.009 0.000 0.268 46 T C 1.888 176.517 174.700 -0.118 0.000 1.035 46 T CA 1.617 63.683 62.100 -0.057 0.000 1.151 46 T CB -0.346 68.426 68.868 -0.161 0.000 0.862 46 T HN 0.321 nan 8.240 nan 0.000 0.438 47 A N 0.943 123.607 122.820 -0.260 0.000 1.930 47 A HA -0.110 4.215 4.320 0.009 0.000 0.217 47 A C 2.022 179.709 177.584 0.171 0.000 1.175 47 A CA 2.109 54.092 52.037 -0.090 0.000 0.627 47 A CB -0.905 18.062 19.000 -0.054 0.000 0.815 47 A HN 0.707 nan 8.150 nan 0.000 0.443 48 H N 0.158 119.278 119.070 0.083 0.000 2.319 48 H HA -0.078 4.484 4.556 0.009 0.000 0.299 48 H C 1.881 177.334 175.328 0.208 0.000 1.092 48 H CA 2.305 58.434 56.048 0.135 0.000 1.302 48 H CB -0.121 29.704 29.762 0.104 0.000 1.373 48 H HN 0.436 nan 8.280 nan 0.000 0.497 49 K N -0.510 119.964 120.400 0.123 0.000 2.097 49 K HA -0.162 4.163 4.320 0.009 0.000 0.205 49 K C 2.356 179.131 176.600 0.292 0.000 1.050 49 K CA 1.309 57.691 56.287 0.158 0.000 0.938 49 K CB 0.003 32.604 32.500 0.168 0.000 0.718 49 K HN 0.272 nan 8.250 nan 0.000 0.442 50 Q N 1.672 121.652 119.800 0.300 0.000 2.119 50 Q HA -0.126 4.219 4.340 0.009 0.000 0.201 50 Q C 1.868 178.071 176.000 0.339 0.000 0.972 50 Q CA 1.589 57.628 55.803 0.393 0.000 0.847 50 Q CB 0.058 29.125 28.738 0.549 0.000 0.903 50 Q HN 0.129 nan 8.270 nan 0.000 0.433 51 K N -0.341 120.213 120.400 0.258 0.000 2.057 51 K HA -0.219 4.107 4.320 0.009 0.000 0.207 51 K C 2.022 178.717 176.600 0.159 0.000 1.049 51 K CA 1.631 58.037 56.287 0.198 0.000 0.931 51 K CB -0.005 32.593 32.500 0.163 0.000 0.714 51 K HN 0.336 nan 8.250 nan 0.000 0.440 52 Q N -0.526 119.357 119.800 0.139 0.000 2.050 52 Q HA -0.179 4.166 4.340 0.009 0.000 0.202 52 Q C 2.004 178.153 176.000 0.250 0.000 0.980 52 Q CA 1.791 57.693 55.803 0.164 0.000 0.840 52 Q CB -0.217 28.627 28.738 0.176 0.000 0.898 52 Q HN 0.315 nan 8.270 nan 0.000 0.424 53 F N 1.196 121.280 119.950 0.223 0.000 2.102 53 F HA -0.176 4.355 4.527 0.007 0.000 0.298 53 F C 1.789 177.625 175.800 0.061 0.000 1.105 53 F CA 1.252 59.290 58.000 0.064 0.000 1.239 53 F CB -0.153 38.764 39.000 -0.139 0.000 0.991 53 F HN -0.040 nan 8.300 nan 0.000 0.474 54 L N -0.567 120.700 121.223 0.074 0.000 2.083 54 L HA -0.234 4.111 4.340 0.009 0.000 0.209 54 L C 2.344 179.181 176.870 -0.055 0.000 1.083 54 L CA 1.737 56.591 54.840 0.023 0.000 0.752 54 L CB -1.214 40.976 42.059 0.218 0.000 0.899 54 L HN 0.161 nan 8.230 nan 0.000 0.433 55 T N -0.962 113.562 114.554 -0.050 0.000 2.684 55 T HA -0.321 4.034 4.350 0.009 0.000 0.267 55 T C 1.830 176.318 174.700 -0.353 0.000 1.036 55 T CA 1.854 63.819 62.100 -0.225 0.000 1.148 55 T CB -0.179 68.571 68.868 -0.196 0.000 0.863 55 T HN 0.386 nan 8.240 nan 0.000 0.436 56 Q N -0.572 119.078 119.800 -0.249 0.000 2.083 56 Q HA -0.119 4.226 4.340 0.009 0.000 0.198 56 Q C 2.122 177.985 176.000 -0.229 0.000 0.969 56 Q CA 1.168 56.838 55.803 -0.222 0.000 0.838 56 Q CB -0.308 28.351 28.738 -0.131 0.000 0.900 56 Q HN 0.703 nan 8.270 nan 0.000 0.436 57 Y N 0.550 120.525 120.300 -0.541 0.000 2.256 57 Y HA -0.161 4.394 4.550 0.007 0.000 0.288 57 Y C 1.479 177.236 175.900 -0.239 0.000 1.155 57 Y CA 1.297 59.120 58.100 -0.461 0.000 1.203 57 Y CB 0.150 38.235 38.460 -0.625 0.000 0.980 57 Y HN 0.136 nan 8.280 nan 0.000 0.530 58 L N -0.563 120.598 121.223 -0.104 0.000 2.599 58 L HA 0.123 4.468 4.340 0.009 0.000 0.230 58 L C 1.685 178.491 176.870 -0.106 0.000 1.141 58 L CA 0.826 55.572 54.840 -0.156 0.000 0.877 58 L CB -0.403 41.567 42.059 -0.148 0.000 1.009 58 L HN 0.515 nan 8.230 nan 0.000 0.447 59 G N -0.731 107.994 108.800 -0.126 0.000 2.157 59 G HA2 -0.213 3.752 3.960 0.009 0.000 0.239 59 G HA3 -0.213 3.752 3.960 0.009 0.000 0.239 59 G C 0.574 175.405 174.900 -0.115 0.000 0.982 59 G CA -0.166 44.899 45.100 -0.057 0.000 0.650 59 G HN 0.500 nan 8.290 nan 0.000 0.527 60 G N 0.129 108.714 108.800 -0.357 0.000 2.516 60 G HA2 0.606 4.571 3.960 0.009 0.000 0.276 60 G HA3 0.606 4.571 3.960 0.009 0.000 0.276 60 G C -1.849 172.835 174.900 -0.360 0.000 1.390 60 G CA -0.563 44.143 45.100 -0.657 0.000 1.050 60 G HN 0.235 nan 8.290 nan 0.000 0.519 61 P HA 0.142 nan 4.420 nan 0.000 0.267 61 P C -2.184 175.041 177.300 -0.125 0.000 1.200 61 P CA -0.841 62.171 63.100 -0.148 0.000 0.772 61 P CB 0.397 32.037 31.700 -0.100 0.000 0.855 62 P HA 0.083 nan 4.420 nan 0.000 0.226 62 P C 0.585 177.905 177.300 0.033 0.000 1.783 62 P CA 0.173 63.269 63.100 -0.006 0.000 0.980 62 P CB -0.352 31.358 31.700 0.016 0.000 1.967 63 L N -0.835 120.402 121.223 0.023 0.000 2.141 63 L HA -0.163 4.183 4.340 0.009 0.000 0.209 63 L C 2.450 179.392 176.870 0.121 0.000 1.094 63 L CA 1.432 56.301 54.840 0.049 0.000 0.763 63 L CB -0.969 41.108 42.059 0.029 0.000 0.908 63 L HN 0.128 nan 8.230 nan 0.000 0.437 64 Y N 0.764 121.121 120.300 0.095 0.000 2.184 64 Y HA -0.204 4.352 4.550 0.010 0.000 0.290 64 Y C 2.721 178.765 175.900 0.239 0.000 1.129 64 Y CA 1.906 60.153 58.100 0.245 0.000 1.144 64 Y CB -0.174 38.459 38.460 0.288 0.000 0.995 64 Y HN -0.029 nan 8.280 nan 0.000 0.513 65 T N 0.653 115.411 114.554 0.341 0.000 2.833 65 T HA -0.198 4.157 4.350 0.009 0.000 0.269 65 T C 2.016 176.737 174.700 0.035 0.000 1.054 65 T CA 1.200 63.414 62.100 0.190 0.000 1.135 65 T CB -0.633 68.324 68.868 0.148 0.000 0.869 65 T HN 0.507 nan 8.240 nan 0.000 0.466 66 A N 0.912 123.742 122.820 0.018 0.000 1.972 66 A HA -0.112 4.213 4.320 0.009 0.000 0.219 66 A C 2.170 179.690 177.584 -0.107 0.000 1.169 66 A CA 1.650 53.666 52.037 -0.035 0.000 0.635 66 A CB -0.334 18.654 19.000 -0.020 0.000 0.810 66 A HN 0.557 nan 8.150 nan 0.000 0.446 67 E N -2.181 117.894 120.200 -0.210 0.000 2.251 67 E HA -0.029 4.326 4.350 0.009 0.000 0.194 67 E C 0.996 177.266 176.600 -0.549 0.000 0.964 67 E CA 0.291 56.430 56.400 -0.434 0.000 0.868 67 E CB 0.137 29.457 29.700 -0.634 0.000 0.828 67 E HN 0.799 nan 8.360 nan 0.000 0.481 68 H N -1.100 117.824 119.070 -0.243 0.000 3.170 68 H HA 0.244 4.806 4.556 0.009 0.000 0.264 68 H C 1.029 176.304 175.328 -0.089 0.000 1.113 68 H CA 0.437 56.337 56.048 -0.247 0.000 1.194 68 H CB 1.384 30.775 29.762 -0.619 0.000 1.553 68 H HN 0.227 nan 8.280 nan 0.000 0.538 69 G N 1.721 110.541 108.800 0.034 0.000 2.601 69 G HA2 -0.297 3.668 3.960 0.009 0.000 0.252 69 G HA3 -0.297 3.668 3.960 0.009 0.000 0.252 69 G C -0.420 174.591 174.900 0.186 0.000 1.294 69 G CA -0.363 44.746 45.100 0.015 0.000 0.912 69 G HN 0.504 nan 8.290 nan 0.000 0.574 70 H N 1.702 120.904 119.070 0.220 0.000 3.192 70 H HA 0.097 4.658 4.556 0.009 0.000 0.295 70 H C -0.806 174.721 175.328 0.332 0.000 0.943 70 H CA -0.132 56.059 56.048 0.238 0.000 1.416 70 H CB 0.201 30.051 29.762 0.146 0.000 1.434 70 H HN 0.196 nan 8.280 nan 0.000 0.565 71 P HA -0.232 nan 4.420 nan 0.000 0.216 71 P C 1.037 178.428 177.300 0.151 0.000 1.154 71 P CA 1.669 64.896 63.100 0.211 0.000 0.865 71 P CB -0.088 31.675 31.700 0.105 0.000 0.789 72 M N -3.707 115.983 119.600 0.150 0.000 2.176 72 M HA -0.225 4.260 4.480 0.009 0.000 0.186 72 M C 0.118 176.444 176.300 0.042 0.000 0.619 72 M CA 0.628 55.976 55.300 0.080 0.000 0.438 72 M CB -2.308 30.346 32.600 0.090 0.000 1.020 72 M HN -0.036 nan 8.290 nan 0.000 0.920 73 L N 0.066 121.289 121.223 0.000 0.000 2.017 73 L HA -0.176 4.169 4.340 0.009 0.000 0.208 73 L C 2.836 179.772 176.870 0.110 0.000 1.073 73 L CA 2.554 57.392 54.840 -0.003 0.000 0.745 73 L CB -0.543 41.407 42.059 -0.180 0.000 0.894 73 L HN 0.698 nan 8.230 nan 0.000 0.432 74 R N 0.074 120.581 120.500 0.012 0.000 2.091 74 R HA -0.188 4.157 4.340 0.009 0.000 0.238 74 R C 2.322 178.646 176.300 0.040 0.000 1.136 74 R CA 1.537 57.641 56.100 0.006 0.000 0.959 74 R CB -0.222 30.050 30.300 -0.047 0.000 0.856 74 R HN 0.349 nan 8.270 nan 0.000 0.437 75 A N 1.116 123.947 122.820 0.018 0.000 1.908 75 A HA -0.173 4.153 4.320 0.009 0.000 0.218 75 A C 2.143 179.719 177.584 -0.013 0.000 1.181 75 A CA 1.522 53.557 52.037 -0.002 0.000 0.627 75 A CB -0.468 18.531 19.000 -0.002 0.000 0.818 75 A HN 0.376 nan 8.150 nan 0.000 0.445 76 R N -1.511 118.993 120.500 0.007 0.000 2.120 76 R HA -0.123 4.222 4.340 0.009 0.000 0.234 76 R C 1.706 177.925 176.300 -0.135 0.000 1.123 76 R CA 1.557 57.616 56.100 -0.068 0.000 0.975 76 R CB -0.417 29.842 30.300 -0.069 0.000 0.866 76 R HN 0.701 nan 8.270 nan 0.000 0.446 77 H N 0.006 119.067 119.070 -0.016 0.000 2.551 77 H HA 0.101 4.663 4.556 0.010 0.000 0.266 77 H C 1.596 176.914 175.328 -0.017 0.000 0.977 77 H CA 0.441 56.528 56.048 0.066 0.000 1.163 77 H CB 0.139 29.912 29.762 0.018 0.000 1.381 77 H HN 0.051 nan 8.280 nan 0.000 0.581 78 L N -0.145 121.064 121.223 -0.023 0.000 2.465 78 L HA -0.082 4.263 4.340 0.009 0.000 0.224 78 L C 2.296 179.040 176.870 -0.210 0.000 1.145 78 L CA 0.559 55.350 54.840 -0.081 0.000 0.834 78 L CB -0.098 41.918 42.059 -0.072 0.000 0.944 78 L HN 0.156 nan 8.230 nan 0.000 0.451 79 R N 0.152 120.385 120.500 -0.444 0.000 2.285 79 R HA -0.048 4.297 4.340 0.009 0.000 0.213 79 R C -0.314 175.435 176.300 -0.918 0.000 1.068 79 R CA 0.826 56.458 56.100 -0.780 0.000 1.004 79 R CB 0.071 29.629 30.300 -1.237 0.000 0.873 79 R HN 0.112 nan 8.270 nan 0.000 0.467 80 F N -0.887 119.025 119.950 -0.064 0.000 2.603 80 F HA 0.304 4.837 4.527 0.009 0.000 0.317 80 F C -0.341 175.448 175.800 -0.019 0.000 1.066 80 F CA -1.385 56.583 58.000 -0.052 0.000 0.941 80 F CB 1.360 40.305 39.000 -0.091 0.000 1.291 80 F HN -0.173 nan 8.300 nan 0.000 0.472 81 E N 2.715 123.035 120.200 0.199 0.000 2.166 81 E HA 0.332 4.688 4.350 0.009 0.000 0.279 81 E C -1.129 175.551 176.600 0.132 0.000 1.095 81 E CA -0.029 56.451 56.400 0.134 0.000 0.888 81 E CB 0.367 30.151 29.700 0.141 0.000 1.041 81 E HN 0.510 nan 8.360 nan 0.000 0.414 82 I N 5.725 126.348 120.570 0.089 0.000 2.405 82 I HA 0.139 4.315 4.170 0.009 0.000 0.280 82 I C 0.330 176.451 176.117 0.006 0.000 1.027 82 I CA -0.672 60.663 61.300 0.058 0.000 1.161 82 I CB 1.309 39.337 38.000 0.047 0.000 1.300 82 I HN 0.510 nan 8.210 nan 0.000 0.463 83 T N 2.339 116.896 114.554 0.005 0.000 2.847 83 T HA 0.338 4.693 4.350 0.009 0.000 0.279 83 T C -1.944 172.746 174.700 -0.017 0.000 0.984 83 T CA -1.807 60.268 62.100 -0.041 0.000 0.988 83 T CB 1.451 70.278 68.868 -0.068 0.000 1.040 83 T HN 0.171 nan 8.240 nan 0.000 0.528 84 P HA -0.088 nan 4.420 nan 0.000 0.216 84 P C 1.533 178.852 177.300 0.032 0.000 1.150 84 P CA 1.086 64.190 63.100 0.007 0.000 0.837 84 P CB 0.075 31.781 31.700 0.010 0.000 0.786 85 K N -0.037 120.383 120.400 0.034 0.000 2.063 85 K HA -0.169 4.156 4.320 0.009 0.000 0.208 85 K C 2.174 178.819 176.600 0.074 0.000 1.048 85 K CA 1.418 57.743 56.287 0.064 0.000 0.928 85 K CB -0.155 32.391 32.500 0.077 0.000 0.713 85 K HN -0.058 nan 8.250 nan 0.000 0.442 86 R N -0.257 120.285 120.500 0.071 0.000 2.092 86 R HA -0.043 4.302 4.340 0.009 0.000 0.231 86 R C 2.378 178.741 176.300 0.105 0.000 1.119 86 R CA 1.076 57.227 56.100 0.085 0.000 0.970 86 R CB -0.252 30.108 30.300 0.099 0.000 0.864 86 R HN 0.261 nan 8.270 nan 0.000 0.440 87 A N 1.278 124.139 122.820 0.069 0.000 1.902 87 A HA -0.171 4.154 4.320 0.009 0.000 0.217 87 A C 1.861 179.526 177.584 0.136 0.000 1.181 87 A CA 1.288 53.363 52.037 0.063 0.000 0.623 87 A CB -0.234 18.758 19.000 -0.013 0.000 0.818 87 A HN 0.162 nan 8.150 nan 0.000 0.443 88 E N -0.016 120.248 120.200 0.107 0.000 2.077 88 E HA -0.148 4.207 4.350 0.009 0.000 0.193 88 E C 2.341 179.018 176.600 0.128 0.000 0.989 88 E CA 1.249 57.723 56.400 0.123 0.000 0.800 88 E CB -0.579 29.180 29.700 0.099 0.000 0.746 88 E HN 0.587 nan 8.360 nan 0.000 0.452 89 A N 0.385 123.241 122.820 0.060 0.000 1.902 89 A HA -0.172 4.154 4.320 0.009 0.000 0.217 89 A C 2.055 179.601 177.584 -0.064 0.000 1.181 89 A CA 1.315 53.265 52.037 -0.146 0.000 0.623 89 A CB -1.067 17.630 19.000 -0.504 0.000 0.818 89 A HN 0.430 nan 8.150 nan 0.000 0.443 90 W N 0.553 121.806 121.300 -0.077 0.000 2.355 90 W HA -0.159 4.504 4.660 0.004 0.000 0.309 90 W C 1.797 178.406 176.519 0.150 0.000 1.206 90 W CA 1.887 59.276 57.345 0.074 0.000 1.284 90 W CB -0.193 29.343 29.460 0.127 0.000 1.145 90 W HN 0.259 nan 8.180 nan 0.000 0.502 91 L N 0.318 121.873 121.223 0.553 0.000 2.083 91 L HA -0.189 4.156 4.340 0.009 0.000 0.209 91 L C 2.689 179.729 176.870 0.284 0.000 1.083 91 L CA 1.308 56.428 54.840 0.465 0.000 0.752 91 L CB -1.257 41.028 42.059 0.376 0.000 0.899 91 L HN 0.101 nan 8.230 nan 0.000 0.433 92 A N -0.981 121.949 122.820 0.183 0.000 1.930 92 A HA -0.209 4.116 4.320 0.009 0.000 0.217 92 A C 2.393 180.010 177.584 0.054 0.000 1.175 92 A CA 1.688 53.791 52.037 0.109 0.000 0.627 92 A CB -1.106 17.964 19.000 0.117 0.000 0.815 92 A HN 0.522 nan 8.150 nan 0.000 0.443 93 C N -1.637 117.675 119.300 0.020 0.000 2.425 93 C HA -0.101 4.364 4.460 0.009 0.000 0.277 93 C C 2.696 177.705 174.990 0.032 0.000 1.280 93 C CA 1.570 60.552 59.018 -0.060 0.000 1.744 93 C CB -1.015 26.531 27.740 -0.323 0.000 1.989 93 C HN 0.714 nan 8.230 nan 0.000 0.491 94 M N 0.926 120.552 119.600 0.044 0.000 2.132 94 M HA -0.078 4.407 4.480 0.009 0.000 0.263 94 M C 2.300 178.550 176.300 -0.083 0.000 1.065 94 M CA 1.655 56.886 55.300 -0.114 0.000 1.122 94 M CB -0.620 31.783 32.600 -0.328 0.000 1.365 94 M HN 0.233 nan 8.290 nan 0.000 0.411 95 R N -0.428 120.031 120.500 -0.067 0.000 2.081 95 R HA -0.069 4.276 4.340 0.009 0.000 0.235 95 R C 2.212 178.436 176.300 -0.126 0.000 1.131 95 R CA 1.479 57.457 56.100 -0.203 0.000 0.960 95 R CB -0.865 29.281 30.300 -0.256 0.000 0.856 95 R HN 0.519 nan 8.270 nan 0.000 0.436 96 A N 1.303 124.080 122.820 -0.072 0.000 1.933 96 A HA -0.114 4.212 4.320 0.009 0.000 0.218 96 A C 2.371 179.922 177.584 -0.054 0.000 1.175 96 A CA 1.701 53.703 52.037 -0.058 0.000 0.628 96 A CB -0.551 18.423 19.000 -0.043 0.000 0.814 96 A HN 0.404 nan 8.150 nan 0.000 0.444 97 A N -0.561 122.233 122.820 -0.043 0.000 1.898 97 A HA -0.083 4.242 4.320 0.009 0.000 0.216 97 A C 2.248 179.809 177.584 -0.039 0.000 1.181 97 A CA 1.726 53.746 52.037 -0.029 0.000 0.620 97 A CB -0.532 18.477 19.000 0.015 0.000 0.819 97 A HN 0.526 nan 8.150 nan 0.000 0.442 98 M N -0.423 119.137 119.600 -0.066 0.000 2.108 98 M HA -0.174 4.311 4.480 0.009 0.000 0.261 98 M C 1.562 177.829 176.300 -0.055 0.000 1.066 98 M CA 1.744 57.007 55.300 -0.062 0.000 1.107 98 M CB -0.600 31.937 32.600 -0.105 0.000 1.356 98 M HN 0.298 nan 8.290 nan 0.000 0.406 99 D N 0.180 120.537 120.400 -0.071 0.000 2.117 99 D HA -0.185 4.460 4.640 0.009 0.000 0.197 99 D C 1.808 178.084 176.300 -0.040 0.000 0.987 99 D CA 1.283 55.248 54.000 -0.059 0.000 0.829 99 D CB -0.355 40.406 40.800 -0.065 0.000 0.961 99 D HN 0.473 nan 8.370 nan 0.000 0.460 100 E N 0.444 120.622 120.200 -0.036 0.000 2.110 100 E HA -0.143 4.212 4.350 0.009 0.000 0.193 100 E C 2.114 178.703 176.600 -0.018 0.000 0.988 100 E CA 0.758 57.142 56.400 -0.027 0.000 0.804 100 E CB -0.079 29.605 29.700 -0.026 0.000 0.745 100 E HN 0.456 nan 8.360 nan 0.000 0.458 101 I N -3.605 116.956 120.570 -0.014 0.000 3.684 101 I HA 0.331 4.507 4.170 0.009 0.000 0.304 101 I C 1.193 177.305 176.117 -0.008 0.000 1.278 101 I CA 0.614 61.911 61.300 -0.005 0.000 1.272 101 I CB 0.234 38.238 38.000 0.007 0.000 1.029 101 I HN 0.167 nan 8.210 nan 0.000 0.458 102 G N 2.147 110.938 108.800 -0.016 0.000 2.137 102 G HA2 -0.267 3.698 3.960 0.009 0.000 0.237 102 G HA3 -0.267 3.698 3.960 0.009 0.000 0.237 102 G C -0.242 174.649 174.900 -0.016 0.000 1.002 102 G CA 0.237 45.327 45.100 -0.017 0.000 0.702 102 G HN 0.453 nan 8.290 nan 0.000 0.515 103 L N 1.980 123.195 121.223 -0.013 0.000 2.290 103 L HA 0.791 5.136 4.340 0.009 0.000 0.284 103 L C 0.373 177.233 176.870 -0.017 0.000 1.078 103 L CA 0.135 54.972 54.840 -0.004 0.000 0.815 103 L CB 1.417 43.488 42.059 0.020 0.000 1.162 103 L HN 0.900 nan 8.230 nan 0.000 0.435 104 S N 3.056 118.748 115.700 -0.014 0.000 2.579 104 S HA 1.007 5.482 4.470 0.009 0.000 0.272 104 S C -0.336 174.255 174.600 -0.015 0.000 1.141 104 S CA -0.119 58.067 58.200 -0.024 0.000 0.843 104 S CB 1.386 64.571 63.200 -0.025 0.000 1.122 104 S HN 1.857 nan 8.310 nan 0.000 0.468 105 G N 1.558 110.348 108.800 -0.017 0.000 2.434 105 G HA2 0.107 4.072 3.960 0.009 0.000 0.671 105 G HA3 0.107 4.072 3.960 0.009 0.000 0.671 105 G C -2.666 172.234 174.900 -0.000 0.000 1.280 105 G CA -0.156 44.939 45.100 -0.008 0.000 0.975 105 G HN 0.668 nan 8.290 nan 0.000 0.510 106 P HA 0.074 nan 4.420 nan 0.000 0.220 106 P C 1.924 179.240 177.300 0.028 0.000 1.152 106 P CA 2.307 65.419 63.100 0.019 0.000 0.812 106 P CB -0.046 31.669 31.700 0.024 0.000 0.792 107 A N 0.831 123.665 122.820 0.024 0.000 1.930 107 A HA -0.161 4.164 4.320 0.009 0.000 0.217 107 A C 2.537 180.179 177.584 0.097 0.000 1.175 107 A CA 1.311 53.372 52.037 0.040 0.000 0.627 107 A CB -1.245 17.756 19.000 0.003 0.000 0.815 107 A HN 0.034 nan 8.150 nan 0.000 0.443 108 R N -0.176 120.373 120.500 0.082 0.000 2.083 108 R HA -0.180 4.165 4.340 0.009 0.000 0.237 108 R C 1.731 178.074 176.300 0.071 0.000 1.137 108 R CA 1.858 58.028 56.100 0.118 0.000 0.951 108 R CB -0.252 30.069 30.300 0.035 0.000 0.851 108 R HN 0.485 nan 8.270 nan 0.000 0.434 109 E N 0.582 120.768 120.200 -0.023 0.000 2.152 109 E HA -0.181 4.174 4.350 0.009 0.000 0.192 109 E C 2.066 178.494 176.600 -0.288 0.000 0.983 109 E CA 1.037 57.320 56.400 -0.195 0.000 0.818 109 E CB -0.127 29.466 29.700 -0.178 0.000 0.758 109 E HN 0.555 nan 8.360 nan 0.000 0.467 110 Q N 0.004 119.793 119.800 -0.019 0.000 2.084 110 Q HA -0.098 4.247 4.340 0.009 0.000 0.202 110 Q C 2.040 178.151 176.000 0.185 0.000 0.978 110 Q CA 1.225 57.088 55.803 0.099 0.000 0.844 110 Q CB -0.255 28.553 28.738 0.117 0.000 0.898 110 Q HN 0.318 nan 8.270 nan 0.000 0.426 111 F N -0.220 119.749 119.950 0.032 0.000 2.102 111 F HA -0.317 4.216 4.527 0.011 0.000 0.298 111 F C 2.222 178.098 175.800 0.127 0.000 1.105 111 F CA 1.098 59.156 58.000 0.097 0.000 1.239 111 F CB -0.130 38.930 39.000 0.100 0.000 0.991 111 F HN 0.106 nan 8.300 nan 0.000 0.474 112 Y N 0.835 121.053 120.300 -0.137 0.000 2.165 112 Y HA -0.326 4.226 4.550 0.003 0.000 0.286 112 Y C 2.434 178.316 175.900 -0.030 0.000 1.155 112 Y CA 2.377 60.333 58.100 -0.240 0.000 1.164 112 Y CB -0.800 37.502 38.460 -0.262 0.000 0.978 112 Y HN 0.190 nan 8.280 nan 0.000 0.513 113 H N -0.924 118.146 119.070 0.001 0.000 2.387 113 H HA -0.103 4.457 4.556 0.006 0.000 0.299 113 H C 2.330 177.616 175.328 -0.071 0.000 1.090 113 H CA 1.023 57.029 56.048 -0.070 0.000 1.332 113 H CB -0.023 29.758 29.762 0.030 0.000 1.386 113 H HN 0.277 nan 8.280 nan 0.000 0.516 114 R N 0.503 121.098 120.500 0.158 0.000 2.081 114 R HA -0.108 4.237 4.340 0.009 0.000 0.235 114 R C 2.274 178.679 176.300 0.175 0.000 1.131 114 R CA 1.106 57.305 56.100 0.165 0.000 0.960 114 R CB -0.212 30.214 30.300 0.210 0.000 0.856 114 R HN 0.303 nan 8.270 nan 0.000 0.436 115 L N 0.229 121.514 121.223 0.103 0.000 2.083 115 L HA -0.159 4.186 4.340 0.009 0.000 0.209 115 L C 2.386 179.130 176.870 -0.209 0.000 1.083 115 L CA 0.833 55.648 54.840 -0.041 0.000 0.752 115 L CB -0.451 41.535 42.059 -0.122 0.000 0.899 115 L HN 0.034 nan 8.230 nan 0.000 0.433 116 V N -0.189 119.533 119.914 -0.320 0.000 2.287 116 V HA -0.304 3.821 4.120 0.009 0.000 0.248 116 V C 2.446 178.424 176.094 -0.193 0.000 1.053 116 V CA 1.527 63.662 62.300 -0.275 0.000 1.027 116 V CB -0.399 31.265 31.823 -0.264 0.000 0.646 116 V HN 0.254 nan 8.190 nan 0.000 0.447 117 L N -0.139 120.977 121.223 -0.178 0.000 2.027 117 L HA -0.125 4.220 4.340 0.009 0.000 0.206 117 L C 2.622 179.259 176.870 -0.388 0.000 1.074 117 L CA 2.323 56.998 54.840 -0.275 0.000 0.745 117 L CB -1.583 40.352 42.059 -0.206 0.000 0.898 117 L HN 0.349 nan 8.230 nan 0.000 0.433 118 T N -0.465 113.982 114.554 -0.179 0.000 2.746 118 T HA -0.148 4.208 4.350 0.009 0.000 0.267 118 T C 1.947 176.493 174.700 -0.257 0.000 1.039 118 T CA 1.222 63.256 62.100 -0.111 0.000 1.142 118 T CB -0.331 68.548 68.868 0.019 0.000 0.866 118 T HN 0.398 nan 8.240 nan 0.000 0.444 119 A N 1.365 123.982 122.820 -0.338 0.000 1.902 119 A HA -0.202 4.124 4.320 0.009 0.000 0.217 119 A C 2.136 179.585 177.584 -0.225 0.000 1.181 119 A CA 1.763 53.560 52.037 -0.401 0.000 0.623 119 A CB -0.984 17.793 19.000 -0.372 0.000 0.818 119 A HN 0.704 nan 8.150 nan 0.000 0.443 120 H N -0.892 118.024 119.070 -0.257 0.000 2.352 120 H HA -0.189 4.374 4.556 0.012 0.000 0.299 120 H C 1.876 177.139 175.328 -0.107 0.000 1.097 120 H CA 2.082 58.018 56.048 -0.186 0.000 1.311 120 H CB -0.251 29.381 29.762 -0.217 0.000 1.377 120 H HN 0.779 nan 8.280 nan 0.000 0.504 121 H N -0.883 118.092 119.070 -0.159 0.000 2.456 121 H HA -0.083 4.480 4.556 0.011 0.000 0.296 121 H C 2.121 177.307 175.328 -0.237 0.000 1.079 121 H CA 0.715 56.646 56.048 -0.196 0.000 1.322 121 H CB 0.379 30.084 29.762 -0.094 0.000 1.388 121 H HN 0.318 nan 8.280 nan 0.000 0.538 122 M N 0.453 119.955 119.600 -0.164 0.000 2.388 122 M HA 0.005 4.491 4.480 0.009 0.000 0.265 122 M C 0.705 176.912 176.300 -0.155 0.000 1.088 122 M CA 0.317 55.482 55.300 -0.224 0.000 1.134 122 M CB -0.104 32.224 32.600 -0.453 0.000 1.384 122 M HN -0.076 nan 8.290 nan 0.000 0.447 123 V N 4.263 124.071 119.914 -0.176 0.000 2.644 123 V HA -0.136 3.989 4.120 0.009 0.000 0.305 123 V C 0.888 176.915 176.094 -0.112 0.000 1.053 123 V CA 0.835 63.054 62.300 -0.135 0.000 1.186 123 V CB -0.177 31.547 31.823 -0.164 0.000 0.895 123 V HN 0.643 nan 8.190 nan 0.000 0.490 124 N N 1.126 119.787 118.700 -0.065 0.000 2.081 124 N HA 0.117 4.863 4.740 0.009 0.000 0.230 124 N C -0.296 175.190 175.510 -0.040 0.000 1.351 124 N CA -0.259 52.761 53.050 -0.050 0.000 0.840 124 N CB 1.012 39.483 38.487 -0.026 0.000 1.189 124 N HN 0.526 nan 8.380 nan 0.000 0.503 125 T N 1.023 115.549 114.554 -0.048 0.000 2.993 125 T HA 0.488 4.843 4.350 0.009 0.000 0.312 125 T C -3.065 171.581 174.700 -0.091 0.000 1.115 125 T CA -0.947 61.119 62.100 -0.056 0.000 1.027 125 T CB 2.649 71.491 68.868 -0.043 0.000 1.116 125 T HN -0.181 nan 8.240 nan 0.000 0.464 126 P HA 0.194 nan 4.420 nan 0.000 0.269 126 P C -0.296 176.875 177.300 -0.214 0.000 1.215 126 P CA -0.376 62.659 63.100 -0.109 0.000 0.780 126 P CB 0.435 32.092 31.700 -0.071 0.000 0.898 127 D N 0.669 120.969 120.400 -0.167 0.000 2.400 127 D HA 0.004 4.649 4.640 0.009 0.000 0.238 127 D C -0.006 176.137 176.300 -0.262 0.000 1.157 127 D CA 0.501 54.374 54.000 -0.212 0.000 0.889 127 D CB 0.100 40.859 40.800 -0.069 0.000 1.199 127 D HN 0.426 nan 8.370 nan 0.000 0.436 128 H N 0.733 119.821 119.070 0.030 0.000 2.723 128 H HA 0.382 4.943 4.556 0.009 0.000 0.294 128 H C -0.174 175.171 175.328 0.027 0.000 1.079 128 H CA -0.320 55.745 56.048 0.028 0.000 1.411 128 H CB 0.576 30.357 29.762 0.031 0.000 1.439 128 H HN 0.047 nan 8.280 nan 0.000 0.474 129 L N 2.585 123.887 121.223 0.131 0.000 2.323 129 L HA 0.386 4.731 4.340 0.009 0.000 0.265 129 L C -0.224 176.688 176.870 0.071 0.000 1.012 129 L CA -1.108 53.780 54.840 0.080 0.000 0.820 129 L CB 1.983 44.072 42.059 0.049 0.000 1.334 129 L HN 0.565 nan 8.230 nan 0.000 0.427 130 D N 0.000 120.431 120.400 0.052 0.000 6.856 130 D HA 0.000 4.645 4.640 0.009 0.000 0.175 130 D CA 0.000 54.023 54.000 0.039 0.000 0.868 130 D CB 0.000 40.820 40.800 0.033 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683