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 3fya_1_B DATA FIRST_RESID 3 DATA SEQUENCE SFLLSKVSFV IKKIRLEKGM TQEDLAYKSN LDATYISGIE RNSRNLTIKS DATA SEQUENCE LELIMKGLEV SDVVFFEMLI KEILKHD 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 S HA 0.000 nan 4.470 nan 0.000 0.000 3 S C 0.000 174.671 174.600 0.118 0.000 0.000 3 S CA 0.000 58.256 58.200 0.094 0.000 0.000 3 S CB 0.000 63.241 63.200 0.068 0.000 0.000 4 F N 5.108 125.071 119.950 0.022 0.000 2.147 4 F HA -0.088 4.440 4.527 0.000 0.000 0.301 4 F C 1.371 177.191 175.800 0.034 0.000 1.084 4 F CA 2.330 60.342 58.000 0.021 0.000 1.268 4 F CB -0.135 38.873 39.000 0.014 0.000 1.009 4 F HN 0.667 nan 8.300 nan 0.000 0.486 5 L N 0.216 121.450 121.223 0.019 0.000 1.961 5 L HA -0.166 4.175 4.340 0.002 0.000 0.209 5 L C 2.372 179.193 176.870 -0.082 0.000 1.075 5 L CA 1.781 56.587 54.840 -0.057 0.000 0.749 5 L CB -1.158 40.949 42.059 0.078 0.000 0.890 5 L HN 0.251 nan 8.230 nan 0.000 0.433 6 L N -0.575 120.643 121.223 -0.008 0.000 2.095 6 L HA -0.443 3.898 4.340 0.002 0.000 0.229 6 L C 2.811 179.664 176.870 -0.029 0.000 1.097 6 L CA 2.149 56.990 54.840 0.002 0.000 0.813 6 L CB -0.918 41.153 42.059 0.020 0.000 0.907 6 L HN 0.673 nan 8.230 nan 0.000 0.445 7 S N -0.510 115.141 115.700 -0.081 0.000 2.359 7 S HA -0.319 4.153 4.470 0.002 0.000 0.223 7 S C 1.992 176.527 174.600 -0.109 0.000 1.039 7 S CA 2.092 60.231 58.200 -0.100 0.000 1.042 7 S CB -0.246 62.862 63.200 -0.153 0.000 0.915 7 S HN 0.365 nan 8.310 nan 0.000 0.439 8 K N -0.046 120.204 120.400 -0.250 0.000 2.167 8 K HA 0.185 4.506 4.320 0.002 0.000 0.203 8 K C 2.036 178.627 176.600 -0.015 0.000 1.052 8 K CA 0.847 57.034 56.287 -0.167 0.000 0.956 8 K CB -0.226 32.068 32.500 -0.342 0.000 0.735 8 K HN 0.291 nan 8.250 nan 0.000 0.451 9 V N 0.466 120.386 119.914 0.010 0.000 2.223 9 V HA -0.297 3.824 4.120 0.002 0.000 0.244 9 V C 2.246 178.405 176.094 0.109 0.000 1.045 9 V CA 2.215 64.582 62.300 0.110 0.000 1.000 9 V CB -0.630 31.280 31.823 0.145 0.000 0.635 9 V HN 0.466 nan 8.190 nan 0.000 0.445 10 S N -0.339 115.409 115.700 0.081 0.000 2.380 10 S HA -0.322 4.149 4.470 0.002 0.000 0.229 10 S C 1.990 176.631 174.600 0.069 0.000 1.043 10 S CA 2.482 60.725 58.200 0.071 0.000 1.038 10 S CB -0.665 62.572 63.200 0.061 0.000 0.872 10 S HN 0.526 nan 8.310 nan 0.000 0.456 11 F N 2.099 122.018 119.950 -0.052 0.000 2.134 11 F HA -0.028 4.500 4.527 0.001 0.000 0.299 11 F C 2.158 177.907 175.800 -0.084 0.000 1.097 11 F CA 1.731 59.691 58.000 -0.066 0.000 1.264 11 F CB -0.492 38.458 39.000 -0.084 0.000 1.001 11 F HN 0.127 nan 8.300 nan 0.000 0.479 12 V N 0.553 120.402 119.914 -0.109 0.000 2.515 12 V HA -0.291 3.830 4.120 0.002 0.000 0.250 12 V C 2.453 178.403 176.094 -0.240 0.000 1.058 12 V CA 1.703 63.828 62.300 -0.293 0.000 1.064 12 V CB -0.729 30.799 31.823 -0.491 0.000 0.675 12 V HN 0.374 nan 8.190 nan 0.000 0.461 13 I N 0.123 120.657 120.570 -0.061 0.000 2.099 13 I HA -0.338 3.833 4.170 0.002 0.000 0.239 13 I C 2.664 178.729 176.117 -0.087 0.000 1.066 13 I CA 2.225 63.538 61.300 0.022 0.000 1.324 13 I CB -0.349 37.687 38.000 0.061 0.000 1.037 13 I HN 0.279 nan 8.210 nan 0.000 0.401 14 K N 1.258 121.562 120.400 -0.160 0.000 2.020 14 K HA -0.293 4.028 4.320 0.002 0.000 0.212 14 K C 2.224 178.671 176.600 -0.254 0.000 1.050 14 K CA 2.008 58.178 56.287 -0.196 0.000 0.929 14 K CB -0.168 32.195 32.500 -0.229 0.000 0.714 14 K HN 0.109 nan 8.250 nan 0.000 0.443 15 K N 0.752 120.901 120.400 -0.419 0.000 2.015 15 K HA -0.210 4.111 4.320 0.002 0.000 0.216 15 K C 2.006 178.483 176.600 -0.205 0.000 1.052 15 K CA 2.332 58.392 56.287 -0.379 0.000 0.937 15 K CB -0.272 31.947 32.500 -0.468 0.000 0.719 15 K HN 0.241 nan 8.250 nan 0.000 0.446 16 I N 0.304 120.773 120.570 -0.168 0.000 2.202 16 I HA -0.238 3.933 4.170 0.002 0.000 0.242 16 I C 2.834 178.912 176.117 -0.065 0.000 1.091 16 I CA 1.193 62.437 61.300 -0.094 0.000 1.368 16 I CB -0.544 37.423 38.000 -0.055 0.000 1.058 16 I HN 0.280 nan 8.210 nan 0.000 0.410 17 R N 1.672 122.134 120.500 -0.063 0.000 2.113 17 R HA -0.211 4.130 4.340 0.002 0.000 0.244 17 R C 2.325 178.594 176.300 -0.051 0.000 1.142 17 R CA 1.770 57.843 56.100 -0.046 0.000 0.953 17 R CB -0.305 29.968 30.300 -0.045 0.000 0.860 17 R HN 0.347 nan 8.270 nan 0.000 0.438 18 L N 0.234 121.412 121.223 -0.075 0.000 2.027 18 L HA -0.140 4.201 4.340 0.002 0.000 0.206 18 L C 2.483 179.320 176.870 -0.055 0.000 1.074 18 L CA 1.566 56.366 54.840 -0.067 0.000 0.745 18 L CB -0.496 41.509 42.059 -0.090 0.000 0.898 18 L HN 0.315 nan 8.230 nan 0.000 0.433 19 E N -0.002 120.159 120.200 -0.064 0.000 2.130 19 E HA -0.224 4.127 4.350 0.002 0.000 0.196 19 E C 1.600 178.180 176.600 -0.033 0.000 0.998 19 E CA 0.931 57.302 56.400 -0.048 0.000 0.806 19 E CB 0.072 29.740 29.700 -0.053 0.000 0.738 19 E HN 0.183 nan 8.360 nan 0.000 0.459 20 K N -0.019 120.363 120.400 -0.031 0.000 2.569 20 K HA 0.004 4.325 4.320 0.002 0.000 0.193 20 K C 0.668 177.259 176.600 -0.015 0.000 1.026 20 K CA 0.544 56.820 56.287 -0.019 0.000 1.093 20 K CB 0.091 32.583 32.500 -0.014 0.000 0.849 20 K HN 0.282 nan 8.250 nan 0.000 0.509 21 G N 2.046 110.835 108.800 -0.019 0.000 2.321 21 G HA2 -0.311 3.650 3.960 0.002 0.000 0.287 21 G HA3 -0.311 3.650 3.960 0.002 0.000 0.287 21 G C 0.028 174.920 174.900 -0.013 0.000 1.018 21 G CA 0.703 45.794 45.100 -0.016 0.000 0.855 21 G HN 0.348 nan 8.290 nan 0.000 0.507 22 M N 0.768 120.359 119.600 -0.014 0.000 2.436 22 M HA 0.573 5.054 4.480 0.002 0.000 0.331 22 M C 0.991 177.285 176.300 -0.011 0.000 1.135 22 M CA -0.163 55.132 55.300 -0.008 0.000 0.987 22 M CB 1.517 34.114 32.600 -0.004 0.000 1.687 22 M HN 0.391 nan 8.290 nan 0.000 0.445 23 T N -0.118 114.433 114.554 -0.005 0.000 2.893 23 T HA 0.374 4.725 4.350 0.002 0.000 0.279 23 T C 0.557 175.258 174.700 0.002 0.000 0.991 23 T CA -0.552 61.545 62.100 -0.005 0.000 0.950 23 T CB 1.150 70.014 68.868 -0.006 0.000 1.223 23 T HN 0.766 nan 8.240 nan 0.000 0.585 24 Q N 0.026 119.827 119.800 0.002 0.000 2.049 24 Q HA -0.082 4.259 4.340 0.002 0.000 0.198 24 Q C 2.332 178.344 176.000 0.020 0.000 0.971 24 Q CA 1.328 57.135 55.803 0.007 0.000 0.833 24 Q CB -0.021 28.719 28.738 0.004 0.000 0.896 24 Q HN 0.796 nan 8.270 nan 0.000 0.434 25 E N 1.033 121.246 120.200 0.022 0.000 2.153 25 E HA -0.204 4.147 4.350 0.002 0.000 0.194 25 E C 1.082 177.725 176.600 0.070 0.000 0.988 25 E CA 1.031 57.455 56.400 0.039 0.000 0.811 25 E CB -0.331 29.383 29.700 0.022 0.000 0.746 25 E HN 0.276 nan 8.360 nan 0.000 0.466 26 D N 1.111 121.542 120.400 0.051 0.000 2.103 26 D HA -0.156 4.485 4.640 0.002 0.000 0.190 26 D C 1.969 178.339 176.300 0.115 0.000 0.997 26 D CA 1.051 55.096 54.000 0.075 0.000 0.833 26 D CB -0.335 40.486 40.800 0.035 0.000 0.961 26 D HN 0.172 nan 8.370 nan 0.000 0.447 27 L N 0.405 121.665 121.223 0.061 0.000 2.156 27 L HA 0.067 4.408 4.340 0.002 0.000 0.208 27 L C 2.003 178.891 176.870 0.030 0.000 1.095 27 L CA 1.462 56.325 54.840 0.038 0.000 0.770 27 L CB -0.753 41.313 42.059 0.012 0.000 0.914 27 L HN -0.014 nan 8.230 nan 0.000 0.439 28 A N -1.229 121.618 122.820 0.045 0.000 1.940 28 A HA -0.288 4.033 4.320 0.002 0.000 0.219 28 A C 2.257 179.869 177.584 0.047 0.000 1.176 28 A CA 1.937 53.996 52.037 0.037 0.000 0.631 28 A CB -1.033 17.995 19.000 0.047 0.000 0.814 28 A HN 0.636 nan 8.150 nan 0.000 0.446 29 Y N 0.294 120.586 120.300 -0.013 0.000 2.176 29 Y HA -0.053 4.498 4.550 0.002 0.000 0.291 29 Y C 2.274 178.167 175.900 -0.013 0.000 1.122 29 Y CA 2.013 60.106 58.100 -0.012 0.000 1.128 29 Y CB -0.188 38.266 38.460 -0.011 0.000 1.005 29 Y HN 0.156 nan 8.280 nan 0.000 0.509 30 K N -0.142 120.209 120.400 -0.083 0.000 2.057 30 K HA -0.125 4.196 4.320 0.002 0.000 0.206 30 K C 2.179 178.679 176.600 -0.166 0.000 1.050 30 K CA 1.595 57.793 56.287 -0.148 0.000 0.935 30 K CB -0.354 32.158 32.500 0.019 0.000 0.715 30 K HN 0.446 nan 8.250 nan 0.000 0.439 31 S N 0.440 116.077 115.700 -0.105 0.000 2.603 31 S HA -0.043 4.428 4.470 0.002 0.000 0.220 31 S C 0.447 174.984 174.600 -0.105 0.000 0.967 31 S CA 0.403 58.549 58.200 -0.091 0.000 0.920 31 S CB -0.169 62.995 63.200 -0.060 0.000 0.773 31 S HN 0.303 nan 8.310 nan 0.000 0.529 32 N N 0.077 118.689 118.700 -0.147 0.000 2.725 32 N HA -0.096 4.645 4.740 0.002 0.000 0.249 32 N C -0.839 174.629 175.510 -0.070 0.000 1.103 32 N CA 0.687 53.659 53.050 -0.131 0.000 0.707 32 N CB -1.380 37.027 38.487 -0.134 0.000 1.043 32 N HN 0.337 nan 8.380 nan 0.000 0.553 33 L N -0.449 120.745 121.223 -0.048 0.000 2.397 33 L HA 0.500 4.841 4.340 0.002 0.000 0.266 33 L C 0.639 177.505 176.870 -0.006 0.000 1.040 33 L CA -0.229 54.596 54.840 -0.025 0.000 0.800 33 L CB 0.420 42.465 42.059 -0.022 0.000 1.324 33 L HN 0.001 nan 8.230 nan 0.000 0.469 34 D N -0.018 120.381 120.400 -0.000 0.000 2.308 34 D HA 0.336 4.977 4.640 0.002 0.000 0.251 34 D C 0.798 177.105 176.300 0.012 0.000 1.127 34 D CA 0.114 54.119 54.000 0.009 0.000 0.876 34 D CB 1.772 42.576 40.800 0.007 0.000 1.176 34 D HN 0.592 nan 8.370 nan 0.000 0.446 35 A N 2.740 125.571 122.820 0.019 0.000 1.896 35 A HA -0.281 4.040 4.320 0.002 0.000 0.220 35 A C 2.095 179.686 177.584 0.011 0.000 1.206 35 A CA 2.825 54.873 52.037 0.018 0.000 0.647 35 A CB -1.194 17.817 19.000 0.019 0.000 0.828 35 A HN 0.716 nan 8.150 nan 0.000 0.455 36 T N -2.451 112.109 114.554 0.010 0.000 2.649 36 T HA -0.342 4.009 4.350 0.002 0.000 0.268 36 T C 1.947 176.652 174.700 0.007 0.000 1.036 36 T CA 3.045 65.150 62.100 0.008 0.000 1.157 36 T CB -1.438 67.434 68.868 0.008 0.000 0.861 36 T HN 1.006 nan 8.240 nan 0.000 0.445 37 Y N 1.911 122.214 120.300 0.006 0.000 2.286 37 Y HA 0.259 4.810 4.550 0.002 0.000 0.293 37 Y C 2.710 178.613 175.900 0.005 0.000 1.124 37 Y CA 0.843 58.946 58.100 0.005 0.000 1.178 37 Y CB -0.684 37.777 38.460 0.002 0.000 1.010 37 Y HN 0.223 nan 8.280 nan 0.000 0.536 38 I N 0.416 120.989 120.570 0.004 0.000 2.179 38 I HA -0.271 3.900 4.170 0.002 0.000 0.242 38 I C 2.571 178.691 176.117 0.005 0.000 1.088 38 I CA 1.892 63.195 61.300 0.003 0.000 1.357 38 I CB -1.531 36.471 38.000 0.004 0.000 1.051 38 I HN 0.380 nan 8.210 nan 0.000 0.409 39 S N 1.179 116.883 115.700 0.007 0.000 2.351 39 S HA -0.157 4.314 4.470 0.002 0.000 0.220 39 S C 2.209 176.815 174.600 0.011 0.000 1.035 39 S CA 1.531 59.736 58.200 0.008 0.000 1.031 39 S CB -1.046 62.159 63.200 0.008 0.000 0.928 39 S HN 0.607 nan 8.310 nan 0.000 0.433 40 G N 1.846 110.652 108.800 0.011 0.000 2.529 40 G HA2 -0.244 3.717 3.960 0.002 0.000 0.219 40 G HA3 -0.244 3.717 3.960 0.002 0.000 0.219 40 G C 1.355 176.264 174.900 0.015 0.000 1.177 40 G CA 1.071 46.178 45.100 0.012 0.000 0.773 40 G HN 0.463 nan 8.290 nan 0.000 0.573 41 I N 0.617 121.195 120.570 0.013 0.000 2.143 41 I HA -0.252 3.919 4.170 0.002 0.000 0.245 41 I C 2.700 178.831 176.117 0.022 0.000 1.068 41 I CA 1.736 63.045 61.300 0.016 0.000 1.326 41 I CB -0.174 37.833 38.000 0.012 0.000 1.028 41 I HN 0.323 nan 8.210 nan 0.000 0.412 42 E N -0.394 119.818 120.200 0.019 0.000 2.482 42 E HA -0.082 4.269 4.350 0.002 0.000 0.196 42 E C 1.836 178.457 176.600 0.036 0.000 1.047 42 E CA 0.347 56.761 56.400 0.024 0.000 0.869 42 E CB 0.296 30.002 29.700 0.009 0.000 0.836 42 E HN 0.545 nan 8.360 nan 0.000 0.520 43 R N 0.111 120.629 120.500 0.030 0.000 2.580 43 R HA 0.158 4.499 4.340 0.002 0.000 0.169 43 R C 1.452 177.770 176.300 0.029 0.000 1.399 43 R CA 0.132 56.251 56.100 0.032 0.000 1.206 43 R CB -0.207 30.108 30.300 0.025 0.000 1.215 43 R HN 0.029 nan 8.270 nan 0.000 0.486 44 N N 2.245 120.959 118.700 0.024 0.000 2.567 44 N HA -0.018 4.723 4.740 0.002 0.000 0.195 44 N C -0.577 174.947 175.510 0.024 0.000 1.242 44 N CA 0.414 53.478 53.050 0.023 0.000 0.884 44 N CB 0.258 38.756 38.487 0.019 0.000 1.007 44 N HN 0.034 nan 8.380 nan 0.000 0.450 45 S N 0.960 116.675 115.700 0.026 0.000 3.317 45 S HA -0.201 4.270 4.470 0.002 0.000 0.358 45 S C 0.448 175.061 174.600 0.023 0.000 0.945 45 S CA 0.411 58.627 58.200 0.026 0.000 1.279 45 S CB -0.955 62.261 63.200 0.027 0.000 0.905 45 S HN 0.486 nan 8.310 nan 0.000 0.507 46 R N 2.100 122.611 120.500 0.019 0.000 2.678 46 R HA 0.067 4.408 4.340 0.002 0.000 0.264 46 R C 0.415 176.725 176.300 0.017 0.000 0.995 46 R CA -0.195 55.915 56.100 0.017 0.000 1.098 46 R CB 0.062 30.370 30.300 0.013 0.000 0.949 46 R HN 0.359 nan 8.270 nan 0.000 0.422 47 N N 3.306 122.016 118.700 0.016 0.000 2.394 47 N HA -0.012 4.729 4.740 0.002 0.000 0.288 47 N C -0.720 174.798 175.510 0.013 0.000 1.272 47 N CA 0.207 53.266 53.050 0.016 0.000 1.004 47 N CB -0.470 38.027 38.487 0.017 0.000 1.393 47 N HN 0.402 nan 8.380 nan 0.000 0.488 48 L N 0.780 122.011 121.223 0.013 0.000 2.326 48 L HA 0.543 4.884 4.340 0.002 0.000 0.278 48 L C 0.817 177.692 176.870 0.009 0.000 1.092 48 L CA -0.864 53.980 54.840 0.006 0.000 0.810 48 L CB 0.928 42.987 42.059 0.001 0.000 1.153 48 L HN 0.236 nan 8.230 nan 0.000 0.439 49 T N 0.352 114.907 114.554 0.003 0.000 2.849 49 T HA 0.243 4.594 4.350 0.002 0.000 0.284 49 T C 1.168 175.868 174.700 -0.000 0.000 1.004 49 T CA -0.478 61.624 62.100 0.004 0.000 1.021 49 T CB 1.016 69.884 68.868 -0.000 0.000 1.013 49 T HN 0.584 nan 8.240 nan 0.000 0.527 50 I N 1.296 121.869 120.570 0.005 0.000 2.335 50 I HA -0.110 4.061 4.170 0.002 0.000 0.251 50 I C 2.488 178.597 176.117 -0.012 0.000 1.129 50 I CA 1.416 62.719 61.300 0.005 0.000 1.402 50 I CB -0.605 37.404 38.000 0.014 0.000 1.069 50 I HN 0.684 nan 8.210 nan 0.000 0.424 51 K N -0.219 120.172 120.400 -0.015 0.000 2.025 51 K HA -0.053 4.268 4.320 0.002 0.000 0.207 51 K C 2.227 178.805 176.600 -0.037 0.000 1.049 51 K CA 1.569 57.842 56.287 -0.024 0.000 0.933 51 K CB -0.735 31.754 32.500 -0.019 0.000 0.714 51 K HN 0.254 nan 8.250 nan 0.000 0.438 52 S N 2.132 117.813 115.700 -0.033 0.000 2.370 52 S HA -0.113 4.358 4.470 0.002 0.000 0.226 52 S C 1.972 176.534 174.600 -0.062 0.000 1.033 52 S CA 0.851 59.027 58.200 -0.040 0.000 1.011 52 S CB -0.324 62.860 63.200 -0.027 0.000 0.852 52 S HN 0.229 nan 8.310 nan 0.000 0.457 53 L N 1.149 122.329 121.223 -0.071 0.000 2.012 53 L HA -0.198 4.144 4.340 0.002 0.000 0.210 53 L C 2.666 179.432 176.870 -0.173 0.000 1.073 53 L CA 1.852 56.611 54.840 -0.134 0.000 0.748 53 L CB -0.453 41.530 42.059 -0.127 0.000 0.891 53 L HN 0.420 nan 8.230 nan 0.000 0.431 54 E N -0.397 119.734 120.200 -0.115 0.000 2.051 54 E HA -0.274 4.077 4.350 0.002 0.000 0.192 54 E C 2.238 178.778 176.600 -0.099 0.000 0.991 54 E CA 1.106 57.443 56.400 -0.105 0.000 0.799 54 E CB 0.010 29.675 29.700 -0.058 0.000 0.748 54 E HN 0.259 nan 8.360 nan 0.000 0.449 55 L N 1.029 122.204 121.223 -0.079 0.000 1.997 55 L HA -0.256 4.085 4.340 0.002 0.000 0.216 55 L C 2.298 179.119 176.870 -0.082 0.000 1.074 55 L CA 1.725 56.522 54.840 -0.073 0.000 0.763 55 L CB -0.686 41.336 42.059 -0.061 0.000 0.890 55 L HN 0.326 nan 8.230 nan 0.000 0.434 56 I N -1.749 118.766 120.570 -0.091 0.000 2.179 56 I HA -0.368 3.803 4.170 0.002 0.000 0.242 56 I C 2.508 178.561 176.117 -0.106 0.000 1.088 56 I CA 1.318 62.565 61.300 -0.088 0.000 1.357 56 I CB -0.278 37.670 38.000 -0.086 0.000 1.051 56 I HN 0.293 nan 8.210 nan 0.000 0.409 57 M N 0.116 119.614 119.600 -0.170 0.000 2.337 57 M HA -0.248 4.233 4.480 0.002 0.000 0.261 57 M C 1.925 178.167 176.300 -0.098 0.000 1.067 57 M CA 1.843 57.033 55.300 -0.183 0.000 1.074 57 M CB -0.185 32.247 32.600 -0.281 0.000 1.395 57 M HN 0.174 nan 8.290 nan 0.000 0.431 58 K N -1.319 119.033 120.400 -0.080 0.000 2.308 58 K HA 0.107 4.428 4.320 0.002 0.000 0.197 58 K C 1.988 178.561 176.600 -0.046 0.000 1.049 58 K CA 0.614 56.868 56.287 -0.055 0.000 0.991 58 K CB -0.102 32.366 32.500 -0.053 0.000 0.836 58 K HN 0.344 nan 8.250 nan 0.000 0.500 59 G N 1.898 110.666 108.800 -0.052 0.000 2.476 59 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 59 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 59 G C 1.388 176.277 174.900 -0.018 0.000 1.164 59 G CA 0.806 45.884 45.100 -0.037 0.000 0.768 59 G HN 0.109 nan 8.290 nan 0.000 0.560 60 L N 0.477 121.686 121.223 -0.023 0.000 2.376 60 L HA 0.212 4.553 4.340 0.002 0.000 0.219 60 L C 1.950 178.818 176.870 -0.003 0.000 1.133 60 L CA 0.806 55.642 54.840 -0.007 0.000 0.816 60 L CB -0.798 41.263 42.059 0.004 0.000 0.933 60 L HN 0.537 nan 8.230 nan 0.000 0.449 61 E N 0.185 120.380 120.200 -0.009 0.000 2.297 61 E HA -0.170 4.181 4.350 0.002 0.000 0.228 61 E C -0.171 176.432 176.600 0.005 0.000 1.213 61 E CA 0.828 57.226 56.400 -0.003 0.000 0.712 61 E CB -2.589 27.112 29.700 0.001 0.000 1.202 61 E HN 0.376 nan 8.360 nan 0.000 0.376 62 V N -1.291 118.627 119.914 0.007 0.000 2.709 62 V HA 0.877 4.998 4.120 0.002 0.000 0.308 62 V C 0.550 176.660 176.094 0.025 0.000 1.062 62 V CA 0.130 62.446 62.300 0.027 0.000 0.901 62 V CB 2.106 33.965 31.823 0.060 0.000 1.003 62 V HN 1.310 nan 8.190 nan 0.000 0.425 63 S N 3.444 119.170 115.700 0.043 0.000 2.606 63 S HA 0.213 4.684 4.470 0.002 0.000 0.257 63 S C 0.463 175.116 174.600 0.087 0.000 1.327 63 S CA 0.350 58.583 58.200 0.056 0.000 0.984 63 S CB 0.585 63.823 63.200 0.064 0.000 0.941 63 S HN 0.863 nan 8.310 nan 0.000 0.576 64 D N 0.276 120.751 120.400 0.124 0.000 2.162 64 D HA -0.014 4.627 4.640 0.002 0.000 0.203 64 D C 1.935 178.475 176.300 0.401 0.000 0.967 64 D CA 0.568 54.726 54.000 0.264 0.000 0.840 64 D CB -0.693 40.289 40.800 0.304 0.000 0.972 64 D HN 0.292 nan 8.370 nan 0.000 0.482 65 V N 1.246 121.305 119.914 0.241 0.000 2.237 65 V HA -0.214 3.907 4.120 0.002 0.000 0.245 65 V C 2.697 178.904 176.094 0.189 0.000 1.046 65 V CA 1.796 64.221 62.300 0.208 0.000 1.007 65 V CB -0.837 31.059 31.823 0.120 0.000 0.638 65 V HN 0.240 nan 8.190 nan 0.000 0.445 66 V N -0.603 119.389 119.914 0.130 0.000 2.343 66 V HA -0.283 3.838 4.120 0.002 0.000 0.247 66 V C 2.228 178.363 176.094 0.068 0.000 1.051 66 V CA 2.455 64.806 62.300 0.084 0.000 1.036 66 V CB -0.842 31.009 31.823 0.046 0.000 0.654 66 V HN 0.463 nan 8.190 nan 0.000 0.451 67 F N 0.980 120.881 119.950 -0.081 0.000 2.069 67 F HA -0.146 4.381 4.527 0.000 0.000 0.298 67 F C 1.949 177.620 175.800 -0.216 0.000 1.113 67 F CA 2.555 60.419 58.000 -0.226 0.000 1.214 67 F CB -0.440 38.295 39.000 -0.441 0.000 0.978 67 F HN 0.239 nan 8.300 nan 0.000 0.474 68 F N 0.846 120.956 119.950 0.266 0.000 2.259 68 F HA -0.077 4.452 4.527 0.002 0.000 0.298 68 F C 2.374 178.191 175.800 0.030 0.000 1.088 68 F CA 1.333 59.432 58.000 0.166 0.000 1.358 68 F CB -0.910 38.206 39.000 0.194 0.000 1.040 68 F HN 0.055 nan 8.300 nan 0.000 0.505 69 E N -0.180 120.126 120.200 0.177 0.000 2.110 69 E HA -0.230 4.121 4.350 0.002 0.000 0.193 69 E C 2.164 178.767 176.600 0.005 0.000 0.988 69 E CA 1.302 57.752 56.400 0.082 0.000 0.804 69 E CB -0.234 29.505 29.700 0.065 0.000 0.745 69 E HN 0.427 nan 8.360 nan 0.000 0.458 70 M N 0.108 119.658 119.600 -0.084 0.000 2.419 70 M HA -0.069 4.412 4.480 0.002 0.000 0.264 70 M C 2.224 178.407 176.300 -0.195 0.000 1.082 70 M CA 0.510 55.713 55.300 -0.161 0.000 1.119 70 M CB 0.095 32.540 32.600 -0.258 0.000 1.398 70 M HN 0.134 nan 8.290 nan 0.000 0.453 71 L N 0.734 121.827 121.223 -0.217 0.000 2.007 71 L HA -0.116 4.225 4.340 0.002 0.000 0.205 71 L C 2.141 179.013 176.870 0.004 0.000 1.073 71 L CA 1.498 56.257 54.840 -0.134 0.000 0.744 71 L CB -0.231 41.810 42.059 -0.030 0.000 0.898 71 L HN 0.138 nan 8.230 nan 0.000 0.435 72 I N 0.115 120.722 120.570 0.062 0.000 2.145 72 I HA -0.424 3.747 4.170 0.002 0.000 0.244 72 I C 2.610 178.760 176.117 0.055 0.000 1.075 72 I CA 2.022 63.366 61.300 0.074 0.000 1.332 72 I CB -0.574 37.474 38.000 0.080 0.000 1.033 72 I HN 0.351 nan 8.210 nan 0.000 0.410 73 K N 0.790 121.210 120.400 0.032 0.000 2.074 73 K HA -0.267 4.054 4.320 0.002 0.000 0.209 73 K C 2.077 178.698 176.600 0.036 0.000 1.048 73 K CA 1.803 58.107 56.287 0.030 0.000 0.926 73 K CB -0.012 32.495 32.500 0.012 0.000 0.713 73 K HN 0.101 nan 8.250 nan 0.000 0.444 74 E N 0.795 121.012 120.200 0.029 0.000 2.106 74 E HA -0.082 4.269 4.350 0.002 0.000 0.192 74 E C 1.844 178.458 176.600 0.024 0.000 0.984 74 E CA 0.909 57.326 56.400 0.029 0.000 0.806 74 E CB -0.101 29.636 29.700 0.062 0.000 0.750 74 E HN 0.406 nan 8.360 nan 0.000 0.458 75 I N -0.082 120.520 120.570 0.053 0.000 2.226 75 I HA -0.256 3.915 4.170 0.002 0.000 0.245 75 I C 2.069 178.273 176.117 0.146 0.000 1.100 75 I CA 0.881 62.262 61.300 0.134 0.000 1.374 75 I CB -0.131 37.960 38.000 0.151 0.000 1.057 75 I HN 0.077 nan 8.210 nan 0.000 0.413 76 L N -0.110 121.176 121.223 0.105 0.000 2.209 76 L HA -0.022 4.319 4.340 0.002 0.000 0.207 76 L C 0.726 177.680 176.870 0.140 0.000 1.094 76 L CA 0.363 55.269 54.840 0.111 0.000 0.790 76 L CB -0.288 41.823 42.059 0.087 0.000 0.932 76 L HN 0.035 nan 8.230 nan 0.000 0.447 77 K N 1.482 121.936 120.400 0.090 0.000 2.448 77 K HA 0.082 4.403 4.320 0.002 0.000 0.278 77 K C -0.116 176.538 176.600 0.091 0.000 1.009 77 K CA 0.358 56.675 56.287 0.050 0.000 0.995 77 K CB -0.138 32.363 32.500 0.002 0.000 0.917 77 K HN 0.311 nan 8.250 nan 0.000 0.481 78 H N -0.986 118.086 119.070 0.004 0.000 3.038 78 H HA 0.469 5.026 4.556 0.002 0.000 0.289 78 H C -0.776 174.549 175.328 -0.005 0.000 1.510 78 H CA -0.665 55.384 56.048 0.001 0.000 1.227 78 H CB 1.398 31.163 29.762 0.005 0.000 1.880 78 H HN 0.470 nan 8.280 nan 0.000 0.594 79 D N 0.000 120.515 120.400 0.192 0.000 0.000 79 D HA 0.000 4.641 4.640 0.002 0.000 0.000 79 D CA 0.000 54.059 54.000 0.099 0.000 0.000 79 D CB 0.000 40.812 40.800 0.021 0.000 0.000 79 D HN 0.000 nan 8.370 nan 0.000 0.000