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 2ehg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIGYFDGLC EPKNPGGIAT FGFVIYLDNR KIEGYGLAEK PFSINSTNNV DATA SEQUENCE AEYSGLIcLM ETMLRLGISS PIIKGDSQLV IKQMNGEYKV KAKRIIPLYE DATA SEQUENCE KAIELKKKLN ATLIWVPREE NKEADRLSRV AYELVRRGKL RDIGcIILT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 I N 2.769 123.366 120.570 0.045 0.000 2.437 2 I HA 0.617 4.783 4.170 -0.006 0.000 0.298 2 I C -0.758 175.409 176.117 0.084 0.000 0.984 2 I CA -0.885 60.460 61.300 0.075 0.000 1.214 2 I CB 1.834 39.876 38.000 0.071 0.000 1.365 2 I HN 0.613 nan 8.210 nan 0.000 0.469 3 I N 3.944 124.600 120.570 0.142 0.000 2.474 3 I HA 0.633 4.799 4.170 -0.006 0.000 0.294 3 I C 0.278 176.555 176.117 0.267 0.000 1.005 3 I CA -0.376 61.012 61.300 0.147 0.000 1.113 3 I CB 2.022 40.101 38.000 0.132 0.000 1.289 3 I HN 0.640 nan 8.210 nan 0.000 0.436 4 G N 4.173 113.069 108.800 0.161 0.000 2.574 4 G HA2 0.706 4.662 3.960 -0.006 0.000 0.299 4 G HA3 0.706 4.662 3.960 -0.006 0.000 0.299 4 G C -1.970 173.037 174.900 0.179 0.000 1.298 4 G CA -0.308 44.943 45.100 0.252 0.000 0.952 4 G HN 0.333 nan 8.290 nan 0.000 0.477 5 Y N -0.454 119.986 120.300 0.234 0.000 2.536 5 Y HA 0.712 5.263 4.550 0.002 0.000 0.347 5 Y C -0.186 175.895 175.900 0.302 0.000 1.000 5 Y CA -1.027 57.197 58.100 0.207 0.000 1.051 5 Y CB 2.475 41.021 38.460 0.143 0.000 1.259 5 Y HN 0.687 nan 8.280 nan 0.000 0.468 6 F N -0.247 119.851 119.950 0.246 0.000 2.599 6 F HA 0.828 5.351 4.527 -0.007 0.000 0.311 6 F C -1.592 174.317 175.800 0.181 0.000 1.076 6 F CA -0.909 57.223 58.000 0.219 0.000 0.937 6 F CB 2.170 41.232 39.000 0.104 0.000 1.282 6 F HN 0.451 nan 8.300 nan 0.000 0.460 7 D N 0.446 120.991 120.400 0.241 0.000 2.602 7 D HA 0.717 5.353 4.640 -0.006 0.000 0.236 7 D C -1.131 175.339 176.300 0.283 0.000 1.209 7 D CA -0.524 53.541 54.000 0.108 0.000 0.831 7 D CB 2.552 43.389 40.800 0.062 0.000 1.478 7 D HN 1.140 nan 8.370 nan 0.000 0.438 8 G N 0.021 108.943 108.800 0.204 0.000 2.718 8 G HA2 0.629 4.585 3.960 -0.006 0.000 0.295 8 G HA3 0.629 4.585 3.960 -0.006 0.000 0.295 8 G C -1.723 173.253 174.900 0.127 0.000 1.421 8 G CA -0.706 44.540 45.100 0.243 0.000 0.902 8 G HN 0.765 nan 8.290 nan 0.000 0.501 9 L N -1.466 119.814 121.223 0.095 0.000 2.409 9 L HA 0.953 5.289 4.340 -0.006 0.000 0.255 9 L C -0.888 175.977 176.870 -0.008 0.000 1.027 9 L CA -1.242 53.599 54.840 0.002 0.000 0.834 9 L CB 1.842 43.845 42.059 -0.092 0.000 1.426 9 L HN 0.740 nan 8.230 nan 0.000 0.411 10 C N 0.879 120.145 119.300 -0.056 0.000 2.781 10 C HA 0.758 5.215 4.460 -0.006 0.000 0.348 10 C C -0.868 174.053 174.990 -0.115 0.000 1.051 10 C CA 0.123 59.107 59.018 -0.057 0.000 1.347 10 C CB 0.125 27.859 27.740 -0.011 0.000 1.846 10 C HN 0.979 nan 8.230 nan 0.000 0.473 11 E N 5.361 125.460 120.200 -0.169 0.000 2.369 11 E HA 0.459 4.805 4.350 -0.006 0.000 0.270 11 E C -2.040 174.517 176.600 -0.071 0.000 0.909 11 E CA -1.576 54.726 56.400 -0.164 0.000 0.775 11 E CB 2.529 32.019 29.700 -0.350 0.000 1.270 11 E HN 0.408 nan 8.360 nan 0.000 0.445 12 P HA -0.013 nan 4.420 nan 0.000 0.249 12 P C -0.751 176.532 177.300 -0.028 0.000 1.229 12 P CA 0.713 63.810 63.100 -0.005 0.000 0.788 12 P CB 0.239 31.987 31.700 0.080 0.000 1.072 13 K N -0.448 119.911 120.400 -0.068 0.000 2.482 13 K HA 0.601 4.917 4.320 -0.006 0.000 0.257 13 K C -1.336 175.230 176.600 -0.056 0.000 0.969 13 K CA -1.007 55.255 56.287 -0.042 0.000 0.842 13 K CB 1.515 34.008 32.500 -0.012 0.000 1.359 13 K HN -0.350 nan 8.250 nan 0.000 0.441 14 N N 1.856 120.541 118.700 -0.026 0.000 2.500 14 N HA 0.386 5.122 4.740 -0.006 0.000 0.291 14 N C -2.632 172.878 175.510 0.001 0.000 1.092 14 N CA -1.164 51.877 53.050 -0.015 0.000 0.890 14 N CB 1.545 40.027 38.487 -0.008 0.000 1.466 14 N HN 0.675 nan 8.380 nan 0.000 0.507 15 P HA 0.518 nan 4.420 nan 0.000 0.282 15 P C 0.325 177.620 177.300 -0.009 0.000 1.287 15 P CA -0.142 62.960 63.100 0.002 0.000 0.792 15 P CB 0.720 32.430 31.700 0.016 0.000 1.163 16 G N -2.102 106.688 108.800 -0.017 0.000 2.144 16 G HA2 -0.042 3.914 3.960 -0.006 0.000 0.218 16 G HA3 -0.042 3.914 3.960 -0.006 0.000 0.218 16 G C 0.358 175.155 174.900 -0.173 0.000 0.988 16 G CA 0.062 45.150 45.100 -0.020 0.000 0.659 16 G HN 0.906 nan 8.290 nan 0.000 0.522 17 G N -0.853 107.796 108.800 -0.252 0.000 2.890 17 G HA2 0.693 4.649 3.960 -0.006 0.000 0.189 17 G HA3 0.693 4.649 3.960 -0.006 0.000 0.189 17 G C -0.154 174.485 174.900 -0.436 0.000 1.342 17 G CA -0.901 43.877 45.100 -0.536 0.000 1.026 17 G HN 0.573 nan 8.290 nan 0.000 0.579 18 I N 1.398 121.802 120.570 -0.277 0.000 2.312 18 I HA 0.472 4.638 4.170 -0.006 0.000 0.290 18 I C 0.148 176.301 176.117 0.060 0.000 1.008 18 I CA -0.545 60.740 61.300 -0.025 0.000 1.226 18 I CB 1.707 39.802 38.000 0.158 0.000 1.371 18 I HN 0.387 nan 8.210 nan 0.000 0.468 19 A N 5.407 128.269 122.820 0.070 0.000 2.273 19 A HA 0.695 5.011 4.320 -0.006 0.000 0.320 19 A C 0.083 177.752 177.584 0.142 0.000 1.358 19 A CA -0.376 51.723 52.037 0.103 0.000 0.910 19 A CB 0.338 19.407 19.000 0.115 0.000 1.159 19 A HN 0.726 nan 8.150 nan 0.000 0.526 20 T N -0.559 114.071 114.554 0.127 0.000 2.907 20 T HA 0.880 5.226 4.350 -0.006 0.000 0.290 20 T C -0.372 174.423 174.700 0.158 0.000 1.066 20 T CA -0.626 61.502 62.100 0.048 0.000 1.012 20 T CB 1.356 70.219 68.868 -0.008 0.000 1.184 20 T HN 1.115 nan 8.240 nan 0.000 0.522 21 F N -1.927 118.132 119.950 0.182 0.000 2.692 21 F HA 0.969 5.494 4.527 -0.003 0.000 0.320 21 F C -0.274 175.685 175.800 0.265 0.000 1.123 21 F CA -1.251 56.880 58.000 0.219 0.000 0.961 21 F CB 1.294 40.450 39.000 0.258 0.000 1.383 21 F HN 1.014 nan 8.300 nan 0.000 0.483 22 G N 0.095 109.254 108.800 0.599 0.000 2.720 22 G HA2 0.678 4.634 3.960 -0.006 0.000 0.295 22 G HA3 0.678 4.634 3.960 -0.006 0.000 0.295 22 G C -2.207 173.013 174.900 0.534 0.000 1.437 22 G CA -0.838 44.522 45.100 0.433 0.000 0.886 22 G HN 1.201 nan 8.290 nan 0.000 0.509 23 F N -0.842 119.266 119.950 0.264 0.000 2.668 23 F HA 0.860 5.393 4.527 0.010 0.000 0.309 23 F C -1.435 174.430 175.800 0.108 0.000 1.117 23 F CA -1.577 56.551 58.000 0.214 0.000 0.951 23 F CB 1.960 41.093 39.000 0.222 0.000 1.323 23 F HN 0.663 nan 8.300 nan 0.000 0.451 24 V N 2.950 123.010 119.914 0.245 0.000 2.888 24 V HA 0.717 4.833 4.120 -0.006 0.000 0.309 24 V C -1.600 174.494 176.094 0.000 0.000 1.114 24 V CA -0.874 61.407 62.300 -0.032 0.000 0.940 24 V CB 2.244 33.931 31.823 -0.227 0.000 1.021 24 V HN 0.813 nan 8.190 nan 0.000 0.426 25 I N 6.298 126.786 120.570 -0.137 0.000 2.466 25 I HA 0.451 4.618 4.170 -0.006 0.000 0.289 25 I C -1.501 174.496 176.117 -0.201 0.000 1.026 25 I CA -0.573 60.699 61.300 -0.046 0.000 1.078 25 I CB 2.051 40.090 38.000 0.064 0.000 1.249 25 I HN 0.572 nan 8.210 nan 0.000 0.429 26 Y N 6.420 126.793 120.300 0.122 0.000 2.434 26 Y HA 0.487 5.031 4.550 -0.010 0.000 0.341 26 Y C 0.165 176.104 175.900 0.064 0.000 0.965 26 Y CA -0.489 57.663 58.100 0.086 0.000 1.205 26 Y CB 0.770 39.288 38.460 0.097 0.000 1.121 26 Y HN 0.322 nan 8.280 nan 0.000 0.507 27 L N 2.036 123.352 121.223 0.155 0.000 2.472 27 L HA 0.259 4.595 4.340 -0.006 0.000 0.256 27 L C 1.166 178.097 176.870 0.103 0.000 1.111 27 L CA -0.821 54.082 54.840 0.106 0.000 0.800 27 L CB 0.660 42.758 42.059 0.064 0.000 1.286 27 L HN 0.579 nan 8.230 nan 0.000 0.479 28 D N 0.540 120.982 120.400 0.070 0.000 2.160 28 D HA -0.221 4.415 4.640 -0.006 0.000 0.189 28 D C 0.563 176.897 176.300 0.056 0.000 1.003 28 D CA 2.200 56.234 54.000 0.056 0.000 0.846 28 D CB -0.058 40.766 40.800 0.039 0.000 0.949 28 D HN 0.537 nan 8.370 nan 0.000 0.446 29 N N -0.892 117.839 118.700 0.050 0.000 2.451 29 N HA 0.173 4.909 4.740 -0.006 0.000 0.271 29 N C -0.595 174.942 175.510 0.045 0.000 1.410 29 N CA -0.183 52.894 53.050 0.046 0.000 0.884 29 N CB 1.538 40.044 38.487 0.031 0.000 1.332 29 N HN -0.049 nan 8.380 nan 0.000 0.498 30 R N 0.712 121.246 120.500 0.056 0.000 2.643 30 R HA 0.341 4.677 4.340 -0.006 0.000 0.269 30 R C -1.765 174.560 176.300 0.042 0.000 1.037 30 R CA -0.674 55.450 56.100 0.040 0.000 0.894 30 R CB 1.534 31.849 30.300 0.024 0.000 1.238 30 R HN -0.045 nan 8.270 nan 0.000 0.459 31 K N 4.770 125.174 120.400 0.006 0.000 2.323 31 K HA 0.425 4.742 4.320 -0.006 0.000 0.259 31 K C -1.041 175.500 176.600 -0.098 0.000 0.947 31 K CA -0.561 55.684 56.287 -0.071 0.000 0.819 31 K CB 1.152 33.614 32.500 -0.064 0.000 1.109 31 K HN 0.484 nan 8.250 nan 0.000 0.429 32 I N 3.847 124.340 120.570 -0.128 0.000 2.336 32 I HA 0.235 4.401 4.170 -0.006 0.000 0.292 32 I C -0.251 175.770 176.117 -0.161 0.000 0.991 32 I CA -0.556 60.687 61.300 -0.096 0.000 1.227 32 I CB 1.646 39.631 38.000 -0.024 0.000 1.366 32 I HN 0.569 nan 8.210 nan 0.000 0.466 33 E N 4.158 124.241 120.200 -0.194 0.000 2.212 33 E HA 0.760 5.106 4.350 -0.006 0.000 0.268 33 E C -0.347 175.957 176.600 -0.494 0.000 0.902 33 E CA -0.794 55.429 56.400 -0.294 0.000 0.779 33 E CB 2.672 32.261 29.700 -0.186 0.000 1.172 33 E HN 0.768 nan 8.360 nan 0.000 0.409 34 G N 1.190 109.459 108.800 -0.885 0.000 2.684 34 G HA2 0.626 4.582 3.960 -0.006 0.000 0.290 34 G HA3 0.626 4.582 3.960 -0.006 0.000 0.290 34 G C -1.767 172.632 174.900 -0.835 0.000 1.425 34 G CA -0.562 43.822 45.100 -1.193 0.000 0.822 34 G HN 0.486 nan 8.290 nan 0.000 0.482 35 Y N -2.535 117.590 120.300 -0.292 0.000 2.930 35 Y HA 0.876 5.415 4.550 -0.019 0.000 0.336 35 Y C 0.159 175.915 175.900 -0.239 0.000 1.416 35 Y CA -1.154 56.866 58.100 -0.133 0.000 1.091 35 Y CB 0.755 39.105 38.460 -0.184 0.000 1.631 35 Y HN 1.807 nan 8.280 nan 0.000 0.436 36 G N -0.287 108.239 108.800 -0.457 0.000 2.315 36 G HA2 0.469 4.425 3.960 -0.006 0.000 0.294 36 G HA3 0.469 4.425 3.960 -0.006 0.000 0.294 36 G C -2.858 171.546 174.900 -0.825 0.000 1.300 36 G CA -0.614 44.112 45.100 -0.624 0.000 0.843 36 G HN 0.939 nan 8.290 nan 0.000 0.527 37 L N 0.567 121.621 121.223 -0.280 0.000 2.307 37 L HA 0.830 5.166 4.340 -0.006 0.000 0.284 37 L C 1.178 178.185 176.870 0.228 0.000 1.023 37 L CA 0.361 55.178 54.840 -0.038 0.000 0.810 37 L CB 1.668 43.749 42.059 0.036 0.000 1.231 37 L HN 1.201 nan 8.230 nan 0.000 0.423 38 A N 3.190 126.197 122.820 0.312 0.000 2.115 38 A HA 0.405 4.721 4.320 -0.006 0.000 0.211 38 A C 0.604 178.317 177.584 0.214 0.000 1.169 38 A CA 0.361 52.630 52.037 0.386 0.000 0.787 38 A CB 0.016 19.270 19.000 0.423 0.000 0.858 38 A HN 0.674 nan 8.150 nan 0.000 0.474 39 E N -1.164 119.132 120.200 0.160 0.000 2.439 39 E HA 0.198 4.544 4.350 -0.006 0.000 0.279 39 E C -1.431 175.230 176.600 0.100 0.000 1.077 39 E CA -0.686 55.783 56.400 0.115 0.000 0.849 39 E CB 1.050 30.810 29.700 0.100 0.000 1.408 39 E HN 0.247 nan 8.360 nan 0.000 0.457 40 K N 2.080 122.533 120.400 0.089 0.000 2.447 40 K HA 0.144 4.460 4.320 -0.006 0.000 0.281 40 K C -2.343 174.323 176.600 0.111 0.000 1.031 40 K CA -1.019 55.323 56.287 0.092 0.000 1.019 40 K CB 0.106 32.655 32.500 0.082 0.000 0.918 40 K HN -0.035 nan 8.250 nan 0.000 0.476 41 P HA -0.091 nan 4.420 nan 0.000 0.262 41 P C -0.742 176.755 177.300 0.327 0.000 1.182 41 P CA 0.400 63.622 63.100 0.202 0.000 0.761 41 P CB 0.040 31.888 31.700 0.246 0.000 0.795 42 F N -0.499 119.483 119.950 0.053 0.000 3.057 42 F HA -0.246 4.277 4.527 -0.008 0.000 0.287 42 F C 0.913 176.738 175.800 0.041 0.000 0.834 42 F CA 1.029 59.057 58.000 0.047 0.000 1.147 42 F CB -2.095 36.926 39.000 0.035 0.000 1.245 42 F HN 0.209 nan 8.300 nan 0.000 0.509 43 S N 0.357 116.140 115.700 0.140 0.000 2.585 43 S HA 0.433 4.899 4.470 -0.006 0.000 0.277 43 S C 1.210 175.852 174.600 0.070 0.000 1.241 43 S CA -0.614 57.648 58.200 0.102 0.000 1.041 43 S CB 1.000 64.251 63.200 0.085 0.000 0.987 43 S HN 0.258 nan 8.310 nan 0.000 0.512 44 I N 3.384 123.992 120.570 0.063 0.000 2.423 44 I HA -0.128 4.038 4.170 -0.006 0.000 0.254 44 I C 1.230 177.370 176.117 0.039 0.000 1.151 44 I CA 1.479 62.808 61.300 0.047 0.000 1.421 44 I CB -0.905 37.120 38.000 0.042 0.000 1.079 44 I HN 0.663 nan 8.210 nan 0.000 0.431 45 N N 0.607 119.332 118.700 0.043 0.000 2.494 45 N HA -0.026 4.711 4.740 -0.006 0.000 0.182 45 N C 0.499 176.037 175.510 0.047 0.000 1.076 45 N CA 0.173 53.247 53.050 0.042 0.000 0.908 45 N CB 0.061 38.574 38.487 0.043 0.000 0.967 45 N HN 0.157 nan 8.380 nan 0.000 0.449 46 S N 0.977 116.704 115.700 0.044 0.000 2.455 46 S HA 0.227 4.693 4.470 -0.006 0.000 0.278 46 S C 0.719 175.338 174.600 0.032 0.000 1.216 46 S CA -0.327 57.898 58.200 0.042 0.000 1.055 46 S CB 0.766 63.975 63.200 0.017 0.000 0.939 46 S HN 0.388 nan 8.310 nan 0.000 0.494 47 T N -0.084 114.502 114.554 0.054 0.000 2.864 47 T HA 0.389 4.735 4.350 -0.006 0.000 0.299 47 T C 0.857 175.602 174.700 0.075 0.000 1.166 47 T CA -0.989 61.142 62.100 0.052 0.000 1.007 47 T CB 1.248 70.150 68.868 0.057 0.000 1.219 47 T HN 0.402 nan 8.240 nan 0.000 0.506 48 N N 0.687 119.427 118.700 0.066 0.000 2.084 48 N HA -0.176 4.560 4.740 -0.006 0.000 0.190 48 N C 1.134 176.722 175.510 0.129 0.000 1.030 48 N CA 1.398 54.497 53.050 0.082 0.000 0.849 48 N CB -0.210 38.312 38.487 0.059 0.000 1.012 48 N HN 0.547 nan 8.380 nan 0.000 0.423 49 N N 0.734 119.519 118.700 0.141 0.000 2.223 49 N HA -0.093 4.643 4.740 -0.006 0.000 0.185 49 N C 1.842 177.519 175.510 0.278 0.000 1.016 49 N CA 0.554 53.730 53.050 0.209 0.000 0.863 49 N CB -0.401 38.216 38.487 0.217 0.000 0.983 49 N HN 0.116 nan 8.380 nan 0.000 0.429 50 V N 1.501 121.537 119.914 0.204 0.000 2.358 50 V HA -0.168 3.948 4.120 -0.006 0.000 0.246 50 V C 2.382 178.605 176.094 0.215 0.000 1.047 50 V CA 1.720 64.134 62.300 0.190 0.000 1.035 50 V CB -0.812 31.086 31.823 0.126 0.000 0.658 50 V HN 0.283 nan 8.190 nan 0.000 0.452 51 A N -0.283 122.667 122.820 0.216 0.000 1.898 51 A HA -0.225 4.091 4.320 -0.006 0.000 0.216 51 A C 2.145 179.896 177.584 0.278 0.000 1.181 51 A CA 1.799 54.005 52.037 0.282 0.000 0.620 51 A CB -0.426 18.721 19.000 0.245 0.000 0.819 51 A HN 0.632 nan 8.150 nan 0.000 0.442 52 E N -1.487 118.860 120.200 0.244 0.000 2.077 52 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 52 E C 1.822 178.521 176.600 0.165 0.000 0.989 52 E CA 1.390 57.951 56.400 0.269 0.000 0.800 52 E CB -0.325 29.516 29.700 0.235 0.000 0.746 52 E HN 0.792 nan 8.360 nan 0.000 0.452 53 Y N 1.143 121.489 120.300 0.076 0.000 2.224 53 Y HA -0.192 4.355 4.550 -0.006 0.000 0.289 53 Y C 2.700 178.484 175.900 -0.193 0.000 1.146 53 Y CA 1.290 59.356 58.100 -0.056 0.000 1.182 53 Y CB 0.139 38.592 38.460 -0.012 0.000 0.983 53 Y HN -0.042 nan 8.280 nan 0.000 0.524 54 S N -0.653 115.020 115.700 -0.045 0.000 2.383 54 S HA -0.153 4.313 4.470 -0.006 0.000 0.227 54 S C 2.290 176.352 174.600 -0.896 0.000 1.026 54 S CA 1.060 59.017 58.200 -0.405 0.000 0.981 54 S CB -0.798 62.215 63.200 -0.312 0.000 0.818 54 S HN 0.662 nan 8.310 nan 0.000 0.472 55 G N 1.751 110.196 108.800 -0.592 0.000 2.402 55 G HA2 -0.142 3.815 3.960 -0.006 0.000 0.216 55 G HA3 -0.142 3.815 3.960 -0.006 0.000 0.216 55 G C 1.393 176.123 174.900 -0.284 0.000 1.162 55 G CA 0.818 45.743 45.100 -0.290 0.000 0.777 55 G HN 0.432 nan 8.290 nan 0.000 0.539 56 L N 0.764 121.715 121.223 -0.454 0.000 2.017 56 L HA 0.063 4.399 4.340 -0.006 0.000 0.208 56 L C 2.625 179.182 176.870 -0.520 0.000 1.073 56 L CA 1.439 55.780 54.840 -0.831 0.000 0.745 56 L CB -0.447 40.900 42.059 -1.186 0.000 0.894 56 L HN 0.261 nan 8.230 nan 0.000 0.432 57 I N -1.407 118.917 120.570 -0.410 0.000 2.226 57 I HA -0.352 3.815 4.170 -0.006 0.000 0.245 57 I C 2.508 178.395 176.117 -0.383 0.000 1.100 57 I CA 1.337 62.445 61.300 -0.321 0.000 1.374 57 I CB -0.493 37.369 38.000 -0.231 0.000 1.057 57 I HN 0.367 nan 8.210 nan 0.000 0.413 58 c N 0.179 118.468 118.600 -0.518 0.000 2.425 58 c HA -0.132 4.434 4.570 -0.006 0.000 0.277 58 c C 2.739 176.271 174.090 -0.929 0.000 1.280 58 c CA 0.458 56.429 56.329 -0.597 0.000 1.744 58 c CB -0.882 41.320 42.510 -0.514 0.000 1.989 58 c HN 0.508 nan 8.230 nan 0.000 0.491 59 L N 0.582 121.199 121.223 -1.010 0.000 2.017 59 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 59 L C 2.351 178.994 176.870 -0.378 0.000 1.073 59 L CA 2.101 56.474 54.840 -0.779 0.000 0.745 59 L CB -0.648 41.213 42.059 -0.330 0.000 0.894 59 L HN 0.288 nan 8.230 nan 0.000 0.432 60 M N -1.099 118.312 119.600 -0.316 0.000 2.200 60 M HA -0.150 4.326 4.480 -0.006 0.000 0.265 60 M C 2.090 178.289 176.300 -0.169 0.000 1.066 60 M CA 1.492 56.671 55.300 -0.203 0.000 1.127 60 M CB -0.422 32.061 32.600 -0.195 0.000 1.379 60 M HN 0.338 nan 8.290 nan 0.000 0.420 61 E N -0.230 119.851 120.200 -0.199 0.000 2.106 61 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 61 E C 1.913 178.452 176.600 -0.103 0.000 0.984 61 E CA 1.568 57.886 56.400 -0.137 0.000 0.806 61 E CB -0.131 29.490 29.700 -0.133 0.000 0.750 61 E HN 0.471 nan 8.360 nan 0.000 0.458 62 T N 1.241 115.717 114.554 -0.131 0.000 2.777 62 T HA -0.125 4.221 4.350 -0.006 0.000 0.266 62 T C 1.928 176.615 174.700 -0.022 0.000 1.040 62 T CA 1.070 63.144 62.100 -0.043 0.000 1.141 62 T CB -0.099 68.780 68.868 0.018 0.000 0.868 62 T HN 0.123 nan 8.240 nan 0.000 0.444 63 M N 0.260 119.833 119.600 -0.044 0.000 2.117 63 M HA -0.022 4.454 4.480 -0.006 0.000 0.262 63 M C 2.290 178.575 176.300 -0.023 0.000 1.065 63 M CA 1.267 56.554 55.300 -0.020 0.000 1.114 63 M CB -0.490 32.093 32.600 -0.028 0.000 1.361 63 M HN 0.158 nan 8.290 nan 0.000 0.408 64 L N 0.533 121.732 121.223 -0.041 0.000 2.017 64 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 64 L C 2.433 179.290 176.870 -0.023 0.000 1.073 64 L CA 1.888 56.706 54.840 -0.035 0.000 0.745 64 L CB -0.433 41.597 42.059 -0.048 0.000 0.894 64 L HN 0.136 nan 8.230 nan 0.000 0.432 65 R N -0.887 119.600 120.500 -0.021 0.000 2.120 65 R HA -0.111 4.225 4.340 -0.006 0.000 0.234 65 R C 2.162 178.461 176.300 -0.002 0.000 1.123 65 R CA 1.520 57.614 56.100 -0.011 0.000 0.975 65 R CB -0.442 29.854 30.300 -0.006 0.000 0.866 65 R HN 0.380 nan 8.270 nan 0.000 0.446 66 L N -0.888 120.336 121.223 0.001 0.000 2.395 66 L HA 0.105 4.441 4.340 -0.006 0.000 0.218 66 L C 1.177 178.050 176.870 0.005 0.000 1.130 66 L CA 0.664 55.509 54.840 0.008 0.000 0.826 66 L CB 0.045 42.114 42.059 0.016 0.000 0.941 66 L HN 0.522 nan 8.230 nan 0.000 0.451 67 G N 0.584 109.383 108.800 -0.001 0.000 2.131 67 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.223 67 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.223 67 G C 0.169 175.069 174.900 0.000 0.000 0.990 67 G CA -0.398 44.701 45.100 -0.002 0.000 0.671 67 G HN 0.224 nan 8.290 nan 0.000 0.521 68 I N 1.060 121.631 120.570 0.001 0.000 2.575 68 I HA 0.503 4.670 4.170 -0.006 0.000 0.285 68 I C 0.723 176.838 176.117 -0.003 0.000 1.085 68 I CA 0.121 61.424 61.300 0.005 0.000 1.403 68 I CB 1.590 39.596 38.000 0.011 0.000 1.409 68 I HN 0.167 nan 8.210 nan 0.000 0.557 69 S N 2.740 118.440 115.700 -0.000 0.000 2.570 69 S HA 0.367 4.833 4.470 -0.006 0.000 0.286 69 S C -0.115 174.483 174.600 -0.003 0.000 1.099 69 S CA -0.431 57.766 58.200 -0.005 0.000 0.913 69 S CB 1.432 64.628 63.200 -0.005 0.000 1.085 69 S HN 0.675 nan 8.310 nan 0.000 0.480 70 S N 2.107 117.802 115.700 -0.008 0.000 3.559 70 S HA -0.096 4.370 4.470 -0.006 0.000 0.369 70 S C -2.301 172.298 174.600 -0.003 0.000 0.987 70 S CA 0.841 59.037 58.200 -0.007 0.000 1.187 70 S CB -1.462 61.736 63.200 -0.004 0.000 0.914 70 S HN 0.675 nan 8.310 nan 0.000 0.480 71 P HA 0.520 nan 4.420 nan 0.000 0.278 71 P C -0.351 176.947 177.300 -0.004 0.000 1.266 71 P CA -0.653 62.450 63.100 0.004 0.000 0.807 71 P CB 0.680 32.384 31.700 0.007 0.000 1.094 72 I N 1.692 122.261 120.570 -0.003 0.000 2.362 72 I HA 0.380 4.546 4.170 -0.006 0.000 0.289 72 I C 0.504 176.598 176.117 -0.039 0.000 0.994 72 I CA -0.827 60.460 61.300 -0.023 0.000 1.158 72 I CB 0.612 38.594 38.000 -0.030 0.000 1.315 72 I HN 0.257 nan 8.210 nan 0.000 0.451 73 I N 6.568 127.118 120.570 -0.034 0.000 2.354 73 I HA 0.349 4.515 4.170 -0.006 0.000 0.292 73 I C 0.108 176.205 176.117 -0.032 0.000 0.989 73 I CA -0.616 60.678 61.300 -0.011 0.000 1.188 73 I CB 1.347 39.365 38.000 0.030 0.000 1.342 73 I HN 0.400 nan 8.210 nan 0.000 0.457 74 K N 4.191 124.484 120.400 -0.178 0.000 2.259 74 K HA 0.849 5.166 4.320 -0.006 0.000 0.249 74 K C -0.370 176.079 176.600 -0.252 0.000 0.942 74 K CA -0.776 55.335 56.287 -0.294 0.000 0.816 74 K CB 2.688 34.756 32.500 -0.721 0.000 1.155 74 K HN 0.803 nan 8.250 nan 0.000 0.428 75 G N 0.525 109.135 108.800 -0.317 0.000 2.646 75 G HA2 0.156 4.112 3.960 -0.006 0.000 0.291 75 G HA3 0.156 4.112 3.960 -0.006 0.000 0.291 75 G C -0.784 173.862 174.900 -0.423 0.000 1.445 75 G CA -0.666 44.035 45.100 -0.664 0.000 0.814 75 G HN 0.666 nan 8.290 nan 0.000 0.495 76 D N -1.219 118.960 120.400 -0.367 0.000 2.349 76 D HA 0.059 4.695 4.640 -0.006 0.000 0.214 76 D C 0.872 177.291 176.300 0.199 0.000 1.063 76 D CA 0.019 53.886 54.000 -0.223 0.000 0.847 76 D CB 0.638 41.336 40.800 -0.171 0.000 0.933 76 D HN 0.236 nan 8.370 nan 0.000 0.513 77 S N 0.715 116.473 115.700 0.096 0.000 2.485 77 S HA 0.070 4.536 4.470 -0.006 0.000 0.312 77 S C 1.039 175.798 174.600 0.266 0.000 1.102 77 S CA -0.467 57.841 58.200 0.180 0.000 1.066 77 S CB 0.857 64.131 63.200 0.124 0.000 1.102 77 S HN 0.031 nan 8.310 nan 0.000 0.519 78 Q N 4.473 124.413 119.800 0.233 0.000 2.170 78 Q HA -0.053 4.283 4.340 -0.006 0.000 0.203 78 Q C 1.740 177.744 176.000 0.006 0.000 0.976 78 Q CA 1.404 57.187 55.803 -0.034 0.000 0.858 78 Q CB -0.230 28.263 28.738 -0.408 0.000 0.907 78 Q HN 0.769 nan 8.270 nan 0.000 0.433 79 L N -0.396 120.891 121.223 0.106 0.000 1.989 79 L HA -0.150 4.186 4.340 -0.006 0.000 0.211 79 L C 1.979 178.938 176.870 0.148 0.000 1.071 79 L CA 1.811 56.767 54.840 0.193 0.000 0.749 79 L CB -1.019 41.149 42.059 0.182 0.000 0.890 79 L HN 0.222 nan 8.230 nan 0.000 0.431 80 V N 0.583 120.542 119.914 0.075 0.000 2.343 80 V HA -0.307 3.810 4.120 -0.006 0.000 0.247 80 V C 2.710 178.800 176.094 -0.007 0.000 1.051 80 V CA 1.945 64.188 62.300 -0.095 0.000 1.036 80 V CB -0.335 31.331 31.823 -0.261 0.000 0.654 80 V HN 0.385 nan 8.190 nan 0.000 0.451 81 I N -0.435 120.183 120.570 0.079 0.000 2.226 81 I HA -0.254 3.912 4.170 -0.006 0.000 0.245 81 I C 2.528 178.641 176.117 -0.007 0.000 1.100 81 I CA 1.656 63.003 61.300 0.079 0.000 1.374 81 I CB -0.430 37.663 38.000 0.156 0.000 1.057 81 I HN 0.248 nan 8.210 nan 0.000 0.413 82 K N 0.324 120.652 120.400 -0.120 0.000 2.148 82 K HA -0.171 4.145 4.320 -0.006 0.000 0.204 82 K C 2.160 178.683 176.600 -0.128 0.000 1.050 82 K CA 1.123 57.229 56.287 -0.302 0.000 0.942 82 K CB -0.086 31.865 32.500 -0.914 0.000 0.724 82 K HN 0.435 nan 8.250 nan 0.000 0.446 83 Q N -0.132 119.695 119.800 0.045 0.000 2.049 83 Q HA -0.047 4.289 4.340 -0.006 0.000 0.198 83 Q C 2.129 178.270 176.000 0.235 0.000 0.971 83 Q CA 0.969 56.858 55.803 0.144 0.000 0.833 83 Q CB 0.019 28.884 28.738 0.212 0.000 0.896 83 Q HN 0.240 nan 8.270 nan 0.000 0.434 84 M N 0.785 120.535 119.600 0.250 0.000 2.159 84 M HA -0.113 4.363 4.480 -0.006 0.000 0.263 84 M C 1.097 177.488 176.300 0.152 0.000 1.063 84 M CA 1.192 56.645 55.300 0.256 0.000 1.110 84 M CB -0.805 31.862 32.600 0.112 0.000 1.374 84 M HN 0.135 nan 8.290 nan 0.000 0.411 85 N N -0.024 118.723 118.700 0.079 0.000 2.383 85 N HA 0.134 4.870 4.740 -0.006 0.000 0.192 85 N C 1.038 176.572 175.510 0.040 0.000 1.141 85 N CA 0.814 53.888 53.050 0.039 0.000 0.851 85 N CB 0.130 38.617 38.487 0.000 0.000 0.976 85 N HN 0.539 nan 8.380 nan 0.000 0.465 86 G N 0.852 109.698 108.800 0.077 0.000 2.147 86 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.244 86 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.244 86 G C 0.726 175.648 174.900 0.037 0.000 1.005 86 G CA 0.396 45.539 45.100 0.071 0.000 0.713 86 G HN 0.456 nan 8.290 nan 0.000 0.515 87 E N -1.338 118.859 120.200 -0.006 0.000 2.276 87 E HA 0.177 4.523 4.350 -0.006 0.000 0.193 87 E C 0.452 177.145 176.600 0.155 0.000 0.983 87 E CA 0.254 56.643 56.400 -0.018 0.000 0.861 87 E CB 0.451 30.038 29.700 -0.187 0.000 0.817 87 E HN 0.681 nan 8.360 nan 0.000 0.485 88 Y N 1.047 121.336 120.300 -0.017 0.000 2.429 88 Y HA 0.349 4.894 4.550 -0.007 0.000 0.342 88 Y C 0.358 176.215 175.900 -0.071 0.000 1.004 88 Y CA -1.353 56.726 58.100 -0.036 0.000 1.075 88 Y CB 1.499 39.943 38.460 -0.028 0.000 1.214 88 Y HN -0.300 nan 8.280 nan 0.000 0.455 89 K N 1.698 122.133 120.400 0.058 0.000 2.126 89 K HA 0.457 4.773 4.320 -0.006 0.000 0.257 89 K C -1.044 175.482 176.600 -0.124 0.000 1.007 89 K CA -0.656 55.598 56.287 -0.055 0.000 0.928 89 K CB 1.452 33.922 32.500 -0.051 0.000 1.013 89 K HN 0.274 nan 8.250 nan 0.000 0.473 90 V N 2.888 122.659 119.914 -0.238 0.000 2.378 90 V HA 0.192 4.309 4.120 -0.006 0.000 0.288 90 V C 0.374 176.369 176.094 -0.165 0.000 1.016 90 V CA -0.376 61.762 62.300 -0.270 0.000 0.840 90 V CB 1.221 32.691 31.823 -0.588 0.000 0.994 90 V HN 0.781 nan 8.190 nan 0.000 0.431 91 K N 2.645 122.980 120.400 -0.108 0.000 2.511 91 K HA 0.383 4.699 4.320 -0.006 0.000 0.209 91 K C 0.864 177.430 176.600 -0.056 0.000 1.301 91 K CA 0.166 56.409 56.287 -0.072 0.000 0.967 91 K CB 1.198 33.663 32.500 -0.058 0.000 1.109 91 K HN 0.677 nan 8.250 nan 0.000 0.561 92 A N 2.592 125.379 122.820 -0.055 0.000 2.537 92 A HA -0.015 4.301 4.320 -0.006 0.000 0.260 92 A C 0.960 178.520 177.584 -0.041 0.000 1.082 92 A CA 0.215 52.229 52.037 -0.038 0.000 0.765 92 A CB 0.244 19.228 19.000 -0.027 0.000 1.019 92 A HN 0.051 nan 8.150 nan 0.000 0.507 93 K N 2.053 122.436 120.400 -0.028 0.000 2.113 93 K HA -0.206 4.110 4.320 -0.006 0.000 0.208 93 K C 1.868 178.452 176.600 -0.026 0.000 1.047 93 K CA 1.980 58.253 56.287 -0.024 0.000 0.928 93 K CB -0.131 32.361 32.500 -0.014 0.000 0.716 93 K HN 0.759 nan 8.250 nan 0.000 0.446 94 R N 0.992 121.478 120.500 -0.023 0.000 2.148 94 R HA 0.044 4.380 4.340 -0.006 0.000 0.223 94 R C 1.944 178.212 176.300 -0.054 0.000 1.088 94 R CA 0.761 56.848 56.100 -0.022 0.000 0.985 94 R CB -0.143 30.156 30.300 -0.002 0.000 0.880 94 R HN 0.077 nan 8.270 nan 0.000 0.451 95 I N 0.100 120.623 120.570 -0.079 0.000 2.584 95 I HA -0.096 4.071 4.170 -0.006 0.000 0.255 95 I C 2.047 178.045 176.117 -0.198 0.000 1.145 95 I CA 0.650 61.843 61.300 -0.178 0.000 1.462 95 I CB -0.687 37.220 38.000 -0.155 0.000 1.102 95 I HN 0.135 nan 8.210 nan 0.000 0.433 96 I N 2.352 122.862 120.570 -0.100 0.000 2.113 96 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 96 I C -0.099 176.010 176.117 -0.013 0.000 1.064 96 I CA 2.102 63.383 61.300 -0.031 0.000 1.320 96 I CB -1.943 36.047 38.000 -0.016 0.000 1.028 96 I HN 0.170 nan 8.210 nan 0.000 0.406 97 P HA -0.158 nan 4.420 nan 0.000 0.217 97 P C 1.956 179.204 177.300 -0.088 0.000 1.150 97 P CA 1.665 64.735 63.100 -0.050 0.000 0.832 97 P CB -0.038 31.637 31.700 -0.041 0.000 0.787 98 L N -1.891 119.244 121.223 -0.147 0.000 2.056 98 L HA -0.156 4.180 4.340 -0.006 0.000 0.207 98 L C 2.992 179.723 176.870 -0.232 0.000 1.078 98 L CA 1.449 56.169 54.840 -0.199 0.000 0.749 98 L CB -1.297 40.591 42.059 -0.286 0.000 0.901 98 L HN -0.078 nan 8.230 nan 0.000 0.433 99 Y N 1.285 121.305 120.300 -0.467 0.000 2.145 99 Y HA -0.255 4.290 4.550 -0.007 0.000 0.286 99 Y C 2.441 178.285 175.900 -0.093 0.000 1.145 99 Y CA 1.688 59.619 58.100 -0.281 0.000 1.148 99 Y CB -0.211 38.092 38.460 -0.261 0.000 0.981 99 Y HN 0.182 nan 8.280 nan 0.000 0.507 100 E N 0.216 120.287 120.200 -0.214 0.000 2.110 100 E HA -0.235 4.111 4.350 -0.006 0.000 0.193 100 E C 2.149 178.613 176.600 -0.227 0.000 0.988 100 E CA 1.361 57.603 56.400 -0.263 0.000 0.804 100 E CB -0.187 29.463 29.700 -0.083 0.000 0.745 100 E HN 0.470 nan 8.360 nan 0.000 0.458 101 K N 0.949 121.252 120.400 -0.161 0.000 2.057 101 K HA -0.086 4.230 4.320 -0.006 0.000 0.206 101 K C 2.174 178.685 176.600 -0.148 0.000 1.050 101 K CA 1.050 57.259 56.287 -0.130 0.000 0.935 101 K CB -0.070 32.370 32.500 -0.099 0.000 0.715 101 K HN 0.063 nan 8.250 nan 0.000 0.439 102 A N 1.492 124.223 122.820 -0.148 0.000 1.933 102 A HA -0.125 4.191 4.320 -0.006 0.000 0.218 102 A C 2.022 179.497 177.584 -0.182 0.000 1.175 102 A CA 1.145 53.104 52.037 -0.131 0.000 0.628 102 A CB -0.459 18.538 19.000 -0.005 0.000 0.814 102 A HN 0.297 nan 8.150 nan 0.000 0.444 103 I N 0.178 120.572 120.570 -0.294 0.000 2.226 103 I HA -0.160 4.006 4.170 -0.006 0.000 0.245 103 I C 2.276 178.283 176.117 -0.183 0.000 1.100 103 I CA 1.301 62.425 61.300 -0.294 0.000 1.374 103 I CB -1.200 36.511 38.000 -0.481 0.000 1.057 103 I HN 0.353 nan 8.210 nan 0.000 0.413 104 E N 0.612 120.712 120.200 -0.167 0.000 2.106 104 E HA -0.127 4.219 4.350 -0.006 0.000 0.192 104 E C 2.413 178.954 176.600 -0.099 0.000 0.984 104 E CA 0.833 57.164 56.400 -0.115 0.000 0.806 104 E CB -0.250 29.389 29.700 -0.101 0.000 0.750 104 E HN 0.465 nan 8.360 nan 0.000 0.458 105 L N 0.701 121.857 121.223 -0.111 0.000 2.072 105 L HA -0.115 4.221 4.340 -0.006 0.000 0.205 105 L C 2.651 179.464 176.870 -0.095 0.000 1.079 105 L CA 1.059 55.838 54.840 -0.102 0.000 0.752 105 L CB -0.320 41.667 42.059 -0.121 0.000 0.906 105 L HN 0.056 nan 8.230 nan 0.000 0.436 106 K N 0.658 120.995 120.400 -0.104 0.000 2.063 106 K HA -0.215 4.101 4.320 -0.006 0.000 0.208 106 K C 2.097 178.657 176.600 -0.066 0.000 1.048 106 K CA 1.490 57.725 56.287 -0.087 0.000 0.928 106 K CB 0.096 32.543 32.500 -0.089 0.000 0.713 106 K HN 0.207 nan 8.250 nan 0.000 0.442 107 K N 0.463 120.822 120.400 -0.068 0.000 2.057 107 K HA -0.106 4.210 4.320 -0.006 0.000 0.206 107 K C 2.115 178.687 176.600 -0.045 0.000 1.050 107 K CA 1.452 57.707 56.287 -0.052 0.000 0.935 107 K CB -0.008 32.460 32.500 -0.054 0.000 0.715 107 K HN 0.105 nan 8.250 nan 0.000 0.439 108 K N 0.699 121.068 120.400 -0.051 0.000 2.147 108 K HA -0.078 4.238 4.320 -0.006 0.000 0.205 108 K C 1.891 178.468 176.600 -0.039 0.000 1.049 108 K CA 0.998 57.259 56.287 -0.043 0.000 0.936 108 K CB 0.017 32.488 32.500 -0.048 0.000 0.722 108 K HN 0.119 nan 8.250 nan 0.000 0.446 109 L N -0.141 121.055 121.223 -0.044 0.000 2.477 109 L HA 0.048 4.385 4.340 -0.006 0.000 0.220 109 L C 0.306 177.158 176.870 -0.031 0.000 1.106 109 L CA -0.141 54.676 54.840 -0.038 0.000 0.851 109 L CB -0.242 41.789 42.059 -0.047 0.000 0.994 109 L HN 0.264 nan 8.230 nan 0.000 0.462 110 N N 0.443 119.123 118.700 -0.032 0.000 2.740 110 N HA -0.185 4.551 4.740 -0.006 0.000 0.248 110 N C -0.145 175.351 175.510 -0.024 0.000 1.062 110 N CA 0.629 53.664 53.050 -0.025 0.000 0.704 110 N CB -0.587 37.889 38.487 -0.018 0.000 0.968 110 N HN 0.382 nan 8.380 nan 0.000 0.547 111 A N -0.140 122.661 122.820 -0.032 0.000 2.340 111 A HA 0.620 4.936 4.320 -0.006 0.000 0.268 111 A C 0.415 177.985 177.584 -0.024 0.000 1.100 111 A CA 0.347 52.366 52.037 -0.030 0.000 0.803 111 A CB 0.672 19.645 19.000 -0.045 0.000 1.043 111 A HN 0.360 nan 8.150 nan 0.000 0.488 112 T N 2.366 116.910 114.554 -0.017 0.000 2.779 112 T HA 0.513 4.859 4.350 -0.006 0.000 0.280 112 T C -0.691 174.007 174.700 -0.005 0.000 0.987 112 T CA -0.153 61.941 62.100 -0.009 0.000 0.966 112 T CB 0.635 69.499 68.868 -0.007 0.000 0.933 112 T HN 0.347 nan 8.240 nan 0.000 0.442 113 L N 4.159 125.387 121.223 0.008 0.000 2.282 113 L HA 0.599 4.935 4.340 -0.006 0.000 0.288 113 L C -0.322 176.578 176.870 0.050 0.000 1.033 113 L CA -0.174 54.687 54.840 0.036 0.000 0.807 113 L CB 0.952 43.038 42.059 0.046 0.000 1.209 113 L HN 0.590 nan 8.230 nan 0.000 0.423 114 I N 1.609 122.209 120.570 0.050 0.000 2.545 114 I HA 0.255 4.421 4.170 -0.006 0.000 0.292 114 I C -1.110 175.059 176.117 0.088 0.000 1.040 114 I CA -0.725 60.611 61.300 0.060 0.000 1.068 114 I CB 1.939 39.943 38.000 0.005 0.000 1.251 114 I HN 0.620 nan 8.210 nan 0.000 0.424 115 W N 7.967 129.246 121.300 -0.035 0.000 2.272 115 W HA 0.579 5.238 4.660 -0.002 0.000 0.318 115 W C -0.777 175.720 176.519 -0.037 0.000 1.255 115 W CA -0.261 57.059 57.345 -0.041 0.000 1.200 115 W CB 0.973 30.410 29.460 -0.038 0.000 1.170 115 W HN 0.261 nan 8.180 nan 0.000 0.549 116 V N 4.769 124.041 119.914 -1.069 0.000 2.962 116 V HA 0.689 4.806 4.120 -0.006 0.000 0.313 116 V C -2.396 172.763 176.094 -1.558 0.000 1.099 116 V CA -2.976 58.694 62.300 -1.050 0.000 0.971 116 V CB 1.611 33.173 31.823 -0.435 0.000 1.028 116 V HN 0.574 nan 8.190 nan 0.000 0.430 117 P HA 0.145 nan 4.420 nan 0.000 0.270 117 P C 0.522 177.614 177.300 -0.346 0.000 1.223 117 P CA -0.154 62.557 63.100 -0.648 0.000 0.785 117 P CB 1.062 32.591 31.700 -0.286 0.000 0.923 118 R N 2.037 122.444 120.500 -0.155 0.000 2.117 118 R HA -0.179 4.157 4.340 -0.006 0.000 0.243 118 R C 1.937 178.182 176.300 -0.093 0.000 1.143 118 R CA 1.861 57.904 56.100 -0.094 0.000 0.968 118 R CB -0.274 30.014 30.300 -0.020 0.000 0.863 118 R HN 0.539 nan 8.270 nan 0.000 0.444 119 E N 0.101 120.250 120.200 -0.084 0.000 2.409 119 E HA -0.193 4.153 4.350 -0.006 0.000 0.198 119 E C 0.508 177.055 176.600 -0.089 0.000 1.024 119 E CA 1.136 57.493 56.400 -0.072 0.000 0.861 119 E CB 0.009 29.677 29.700 -0.054 0.000 0.788 119 E HN 0.566 nan 8.360 nan 0.000 0.521 120 E N 0.190 120.322 120.200 -0.114 0.000 2.501 120 E HA 0.080 4.426 4.350 -0.006 0.000 0.201 120 E C 0.378 176.926 176.600 -0.087 0.000 1.016 120 E CA -0.138 56.203 56.400 -0.099 0.000 0.920 120 E CB 0.255 29.899 29.700 -0.094 0.000 1.023 120 E HN 0.025 nan 8.360 nan 0.000 0.474 121 N N 0.480 119.122 118.700 -0.097 0.000 2.433 121 N HA 0.094 4.830 4.740 -0.006 0.000 0.270 121 N C 0.450 175.907 175.510 -0.089 0.000 1.354 121 N CA 0.049 53.055 53.050 -0.074 0.000 0.889 121 N CB 0.335 38.787 38.487 -0.058 0.000 1.285 121 N HN -0.083 nan 8.380 nan 0.000 0.503 122 K N -0.206 120.133 120.400 -0.102 0.000 2.211 122 K HA -0.041 4.275 4.320 -0.006 0.000 0.203 122 K C 1.125 177.684 176.600 -0.068 0.000 1.050 122 K CA 0.747 56.989 56.287 -0.075 0.000 0.945 122 K CB 0.295 32.753 32.500 -0.070 0.000 0.732 122 K HN 0.256 nan 8.250 nan 0.000 0.451 123 E N 0.824 120.966 120.200 -0.096 0.000 2.031 123 E HA -0.159 4.187 4.350 -0.006 0.000 0.193 123 E C 2.091 178.672 176.600 -0.031 0.000 0.994 123 E CA 1.324 57.683 56.400 -0.068 0.000 0.800 123 E CB -0.154 29.495 29.700 -0.086 0.000 0.752 123 E HN 0.285 nan 8.360 nan 0.000 0.447 124 A N 1.210 124.025 122.820 -0.009 0.000 1.972 124 A HA -0.217 4.099 4.320 -0.006 0.000 0.219 124 A C 1.924 179.540 177.584 0.052 0.000 1.169 124 A CA 1.972 54.048 52.037 0.065 0.000 0.635 124 A CB -0.573 18.510 19.000 0.137 0.000 0.810 124 A HN 0.297 nan 8.150 nan 0.000 0.446 125 D N -0.722 119.684 120.400 0.009 0.000 2.117 125 D HA -0.202 4.434 4.640 -0.006 0.000 0.197 125 D C 2.119 178.413 176.300 -0.011 0.000 0.987 125 D CA 1.418 55.416 54.000 -0.003 0.000 0.829 125 D CB -0.136 40.648 40.800 -0.027 0.000 0.961 125 D HN 0.437 nan 8.370 nan 0.000 0.460 126 R N -0.142 120.348 120.500 -0.018 0.000 2.091 126 R HA -0.114 4.222 4.340 -0.006 0.000 0.238 126 R C 2.337 178.621 176.300 -0.027 0.000 1.136 126 R CA 1.177 57.262 56.100 -0.025 0.000 0.959 126 R CB -0.307 29.978 30.300 -0.025 0.000 0.856 126 R HN 0.295 nan 8.270 nan 0.000 0.437 127 L N 0.116 121.337 121.223 -0.003 0.000 2.093 127 L HA -0.123 4.213 4.340 -0.006 0.000 0.208 127 L C 2.507 179.358 176.870 -0.033 0.000 1.085 127 L CA 1.213 56.062 54.840 0.014 0.000 0.755 127 L CB -0.286 41.819 42.059 0.076 0.000 0.904 127 L HN 0.196 nan 8.230 nan 0.000 0.435 128 S N -0.412 115.299 115.700 0.017 0.000 2.382 128 S HA -0.145 4.321 4.470 -0.006 0.000 0.228 128 S C 2.044 176.617 174.600 -0.045 0.000 1.027 128 S CA 1.101 59.307 58.200 0.010 0.000 0.991 128 S CB -0.213 63.021 63.200 0.055 0.000 0.823 128 S HN 0.363 nan 8.310 nan 0.000 0.469 129 R N 0.504 120.976 120.500 -0.046 0.000 2.092 129 R HA -0.001 4.335 4.340 -0.006 0.000 0.231 129 R C 2.215 178.491 176.300 -0.040 0.000 1.119 129 R CA 0.961 57.053 56.100 -0.014 0.000 0.970 129 R CB -0.694 29.594 30.300 -0.020 0.000 0.864 129 R HN 0.294 nan 8.270 nan 0.000 0.440 130 V N 1.311 121.127 119.914 -0.163 0.000 2.287 130 V HA -0.270 3.846 4.120 -0.006 0.000 0.248 130 V C 2.556 178.389 176.094 -0.436 0.000 1.053 130 V CA 2.071 64.195 62.300 -0.294 0.000 1.027 130 V CB -0.784 30.796 31.823 -0.405 0.000 0.646 130 V HN 0.373 nan 8.190 nan 0.000 0.447 131 A N -0.962 121.507 122.820 -0.585 0.000 1.902 131 A HA -0.280 4.036 4.320 -0.006 0.000 0.217 131 A C 2.169 179.650 177.584 -0.172 0.000 1.181 131 A CA 2.126 53.867 52.037 -0.493 0.000 0.623 131 A CB -0.832 17.941 19.000 -0.378 0.000 0.818 131 A HN 0.634 nan 8.150 nan 0.000 0.443 132 Y N 0.995 121.175 120.300 -0.199 0.000 2.114 132 Y HA -0.240 4.302 4.550 -0.014 0.000 0.282 132 Y C 2.326 178.171 175.900 -0.091 0.000 1.165 132 Y CA 2.294 60.326 58.100 -0.112 0.000 1.148 132 Y CB -0.168 38.242 38.460 -0.084 0.000 0.972 132 Y HN 0.344 nan 8.280 nan 0.000 0.504 133 E N 0.265 120.401 120.200 -0.106 0.000 2.110 133 E HA -0.176 4.170 4.350 -0.006 0.000 0.193 133 E C 2.380 178.876 176.600 -0.173 0.000 0.988 133 E CA 1.352 57.647 56.400 -0.175 0.000 0.804 133 E CB -0.536 29.116 29.700 -0.081 0.000 0.745 133 E HN 0.554 nan 8.360 nan 0.000 0.458 134 L N 0.302 121.429 121.223 -0.161 0.000 2.093 134 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 134 L C 2.488 179.296 176.870 -0.104 0.000 1.085 134 L CA 0.550 55.317 54.840 -0.121 0.000 0.755 134 L CB -0.373 41.614 42.059 -0.120 0.000 0.904 134 L HN -0.018 nan 8.230 nan 0.000 0.435 135 V N -0.116 119.723 119.914 -0.125 0.000 2.343 135 V HA -0.265 3.852 4.120 -0.006 0.000 0.247 135 V C 2.554 178.583 176.094 -0.109 0.000 1.051 135 V CA 1.695 63.940 62.300 -0.092 0.000 1.036 135 V CB -0.621 31.157 31.823 -0.076 0.000 0.654 135 V HN 0.423 nan 8.190 nan 0.000 0.451 136 R N -0.231 120.150 120.500 -0.199 0.000 2.152 136 R HA -0.067 4.269 4.340 -0.006 0.000 0.232 136 R C 2.189 178.427 176.300 -0.103 0.000 1.117 136 R CA 0.818 56.816 56.100 -0.170 0.000 0.981 136 R CB -0.227 29.915 30.300 -0.263 0.000 0.870 136 R HN 0.349 nan 8.270 nan 0.000 0.451 137 R N -0.249 120.195 120.500 -0.094 0.000 2.310 137 R HA 0.070 4.406 4.340 -0.006 0.000 0.202 137 R C 0.933 177.207 176.300 -0.043 0.000 0.933 137 R CA 0.696 56.759 56.100 -0.062 0.000 1.054 137 R CB 0.423 30.688 30.300 -0.059 0.000 0.985 137 R HN 0.463 nan 8.270 nan 0.000 0.489 138 G N 1.515 110.291 108.800 -0.041 0.000 2.153 138 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.252 138 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.252 138 G C 0.778 175.670 174.900 -0.014 0.000 0.994 138 G CA 0.709 45.795 45.100 -0.023 0.000 0.698 138 G HN 0.360 nan 8.290 nan 0.000 0.521 139 K N -0.990 119.398 120.400 -0.019 0.000 2.393 139 K HA 0.461 4.777 4.320 -0.006 0.000 0.193 139 K C 0.696 177.301 176.600 0.009 0.000 1.026 139 K CA 0.167 56.450 56.287 -0.005 0.000 1.064 139 K CB 0.652 33.145 32.500 -0.011 0.000 0.833 139 K HN 0.383 nan 8.250 nan 0.000 0.521 140 L N 1.700 122.924 121.223 0.002 0.000 2.446 140 L HA 0.344 4.680 4.340 -0.006 0.000 0.268 140 L C -0.105 176.777 176.870 0.019 0.000 0.975 140 L CA -0.333 54.519 54.840 0.020 0.000 0.848 140 L CB 1.136 43.201 42.059 0.009 0.000 1.225 140 L HN 0.089 nan 8.230 nan 0.000 0.410 141 R N 1.026 121.545 120.500 0.031 0.000 2.527 141 R HA 0.339 4.675 4.340 -0.006 0.000 0.402 141 R C -1.165 175.163 176.300 0.046 0.000 0.933 141 R CA -0.607 55.515 56.100 0.036 0.000 1.171 141 R CB 0.702 31.018 30.300 0.027 0.000 1.612 141 R HN 0.359 nan 8.270 nan 0.000 0.546 142 D N 1.673 122.105 120.400 0.054 0.000 2.350 142 D HA 0.362 4.998 4.640 -0.006 0.000 0.245 142 D C -0.317 176.033 176.300 0.085 0.000 1.036 142 D CA -0.585 53.453 54.000 0.063 0.000 0.848 142 D CB 2.650 43.485 40.800 0.058 0.000 1.307 142 D HN 0.043 nan 8.370 nan 0.000 0.469 143 I N 1.696 122.324 120.570 0.096 0.000 2.396 143 I HA 0.436 4.602 4.170 -0.006 0.000 0.289 143 I C 1.023 177.230 176.117 0.151 0.000 1.056 143 I CA 0.428 61.809 61.300 0.136 0.000 1.365 143 I CB 0.886 38.960 38.000 0.123 0.000 1.407 143 I HN 0.434 nan 8.210 nan 0.000 0.509 144 G N 4.858 113.792 108.800 0.222 0.000 2.320 144 G HA2 0.201 4.157 3.960 -0.006 0.000 0.297 144 G HA3 0.201 4.157 3.960 -0.006 0.000 0.297 144 G C -1.642 173.463 174.900 0.342 0.000 1.344 144 G CA -0.762 44.472 45.100 0.224 0.000 0.851 144 G HN 0.568 nan 8.290 nan 0.000 0.567 145 c N 0.031 118.804 118.600 0.288 0.000 2.401 145 c HA 0.784 5.350 4.570 -0.006 0.000 0.365 145 c C 0.479 174.698 174.090 0.215 0.000 1.250 145 c CA -0.291 56.258 56.329 0.367 0.000 2.131 145 c CB -0.373 42.300 42.510 0.272 0.000 2.445 145 c HN 0.528 nan 8.230 nan 0.000 0.550 146 I N 2.971 123.640 120.570 0.165 0.000 2.466 146 I HA 0.474 4.640 4.170 -0.006 0.000 0.289 146 I C -0.620 175.388 176.117 -0.182 0.000 1.026 146 I CA -0.238 61.017 61.300 -0.074 0.000 1.078 146 I CB 1.187 39.035 38.000 -0.253 0.000 1.249 146 I HN 0.502 nan 8.210 nan 0.000 0.429 147 I N 6.561 127.055 120.570 -0.126 0.000 2.406 147 I HA 0.372 4.539 4.170 -0.006 0.000 0.290 147 I C -0.266 175.740 176.117 -0.186 0.000 0.999 147 I CA -0.654 60.560 61.300 -0.142 0.000 1.124 147 I CB 1.732 39.739 38.000 0.012 0.000 1.289 147 I HN 0.312 nan 8.210 nan 0.000 0.441 148 L N 5.416 126.494 121.223 -0.241 0.000 2.397 148 L HA 0.245 4.581 4.340 -0.006 0.000 0.271 148 L C 1.071 177.886 176.870 -0.093 0.000 1.148 148 L CA -0.329 54.412 54.840 -0.165 0.000 0.825 148 L CB 0.835 42.801 42.059 -0.155 0.000 1.117 148 L HN 0.683 nan 8.230 nan 0.000 0.456 149 T N 0.000 114.518 114.554 -0.060 0.000 3.816 149 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 149 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 149 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658