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 1ver_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASYG LESTGWYRTK LGSTNEQTIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI RDLRVEDSGT YKcGAFRXXX XXXXXXXXLS DATA SEQUENCE EKGAGTVLTV K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.812 177.584 0.380 0.000 1.274 1 A CA 0.000 52.165 52.037 0.213 0.000 0.836 1 A CB 0.000 19.065 19.000 0.109 0.000 0.831 2 W N -1.320 119.974 121.300 -0.009 0.000 3.057 2 W HA 0.624 5.284 4.660 -0.000 0.000 0.328 2 W C -2.259 174.260 176.519 -0.000 0.000 1.232 2 W CA -0.812 56.529 57.345 -0.006 0.000 1.187 2 W CB 0.300 29.753 29.460 -0.012 0.000 1.417 2 W HN 0.778 nan 8.180 nan 0.000 0.569 3 V N 1.988 121.965 119.914 0.105 0.000 2.483 3 V HA 0.278 4.397 4.120 -0.000 0.000 0.295 3 V C -0.827 175.248 176.094 -0.031 0.000 1.035 3 V CA -0.094 62.165 62.300 -0.068 0.000 0.896 3 V CB 1.625 33.454 31.823 0.010 0.000 0.986 3 V HN 0.461 nan 8.190 nan 0.000 0.447 4 D N 3.680 123.944 120.400 -0.227 0.000 2.464 4 D HA 0.276 4.915 4.640 -0.000 0.000 0.243 4 D C -0.354 175.890 176.300 -0.093 0.000 1.104 4 D CA -0.127 53.788 54.000 -0.143 0.000 0.883 4 D CB 1.192 41.745 40.800 -0.411 0.000 1.050 4 D HN 0.613 nan 8.370 nan 0.000 0.524 5 Q N 1.871 121.668 119.800 -0.005 0.000 2.245 5 Q HA 0.622 4.962 4.340 -0.000 0.000 0.256 5 Q C -1.136 174.883 176.000 0.031 0.000 0.942 5 Q CA -0.459 55.336 55.803 -0.013 0.000 0.896 5 Q CB 1.447 30.193 28.738 0.013 0.000 1.272 5 Q HN 0.285 nan 8.270 nan 0.000 0.442 6 T N 4.642 119.212 114.554 0.027 0.000 3.295 6 T HA 0.413 4.763 4.350 -0.000 0.000 0.331 6 T C -2.790 171.927 174.700 0.029 0.000 1.142 6 T CA -0.926 61.191 62.100 0.029 0.000 1.078 6 T CB 1.558 70.432 68.868 0.011 0.000 1.150 6 T HN 0.502 nan 8.240 nan 0.000 0.465 7 P HA 0.483 nan 4.420 nan 0.000 0.279 7 P C 0.222 177.553 177.300 0.052 0.000 1.276 7 P CA -0.530 62.590 63.100 0.034 0.000 0.801 7 P CB 1.267 32.980 31.700 0.023 0.000 1.127 8 R N -0.823 119.708 120.500 0.052 0.000 2.275 8 R HA 0.146 4.485 4.340 -0.000 0.000 0.199 8 R C 0.181 176.518 176.300 0.062 0.000 0.989 8 R CA 0.884 57.021 56.100 0.060 0.000 1.016 8 R CB -0.381 29.951 30.300 0.052 0.000 0.918 8 R HN 0.670 nan 8.270 nan 0.000 0.473 9 T N -3.098 111.487 114.554 0.052 0.000 3.172 9 T HA 0.724 5.074 4.350 -0.000 0.000 0.320 9 T C -1.119 173.603 174.700 0.037 0.000 1.085 9 T CA -0.907 61.223 62.100 0.050 0.000 1.052 9 T CB 1.952 70.844 68.868 0.040 0.000 1.107 9 T HN -0.048 nan 8.240 nan 0.000 0.458 10 A N 1.936 124.778 122.820 0.038 0.000 2.457 10 A HA 0.686 5.006 4.320 -0.000 0.000 0.283 10 A C 0.111 177.708 177.584 0.022 0.000 1.166 10 A CA -0.721 51.327 52.037 0.018 0.000 0.740 10 A CB 1.336 20.334 19.000 -0.004 0.000 1.181 10 A HN 0.924 nan 8.150 nan 0.000 0.446 11 T N 3.452 118.018 114.554 0.019 0.000 3.579 11 T HA 0.221 4.571 4.350 -0.000 0.000 0.328 11 T C 0.352 175.056 174.700 0.007 0.000 1.481 11 T CA -0.135 61.976 62.100 0.018 0.000 1.144 11 T CB -0.790 68.090 68.868 0.020 0.000 1.205 11 T HN 0.537 nan 8.240 nan 0.000 0.812 12 K N 2.540 122.940 120.400 0.000 0.000 2.140 12 K HA 0.372 4.692 4.320 -0.000 0.000 0.237 12 K C 0.745 177.341 176.600 -0.006 0.000 1.045 12 K CA -0.376 55.904 56.287 -0.011 0.000 0.896 12 K CB 0.715 33.198 32.500 -0.028 0.000 1.122 12 K HN 0.781 nan 8.250 nan 0.000 0.503 13 E N -0.804 119.389 120.200 -0.012 0.000 2.393 13 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 13 E C -0.892 175.699 176.600 -0.015 0.000 0.941 13 E CA -0.916 55.479 56.400 -0.009 0.000 0.801 13 E CB 0.661 30.357 29.700 -0.007 0.000 1.313 13 E HN 0.152 nan 8.360 nan 0.000 0.435 14 T N 0.260 114.807 114.554 -0.012 0.000 2.916 14 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 14 T C 0.987 175.673 174.700 -0.023 0.000 1.025 14 T CA 1.349 63.439 62.100 -0.016 0.000 1.142 14 T CB 0.435 69.297 68.868 -0.009 0.000 0.947 14 T HN 0.858 nan 8.240 nan 0.000 0.544 15 G N 3.367 112.148 108.800 -0.032 0.000 2.317 15 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.227 15 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.227 15 G C 0.187 175.061 174.900 -0.044 0.000 1.042 15 G CA -0.038 45.040 45.100 -0.036 0.000 0.623 15 G HN 0.667 nan 8.290 nan 0.000 0.509 16 E N 0.889 121.064 120.200 -0.042 0.000 2.421 16 E HA 0.521 4.871 4.350 -0.000 0.000 0.253 16 E C 0.670 177.230 176.600 -0.066 0.000 1.277 16 E CA 0.365 56.737 56.400 -0.048 0.000 0.968 16 E CB 0.819 30.496 29.700 -0.040 0.000 1.040 16 E HN 0.626 nan 8.360 nan 0.000 0.512 17 S N -0.046 115.610 115.700 -0.072 0.000 2.715 17 S HA 0.638 5.108 4.470 -0.000 0.000 0.307 17 S C -0.799 173.741 174.600 -0.100 0.000 1.119 17 S CA -0.995 57.147 58.200 -0.097 0.000 0.937 17 S CB 1.219 64.361 63.200 -0.097 0.000 1.150 17 S HN 0.417 nan 8.310 nan 0.000 0.521 18 L N 1.089 122.233 121.223 -0.133 0.000 2.410 18 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 18 L C -1.342 175.436 176.870 -0.153 0.000 0.983 18 L CA -0.301 54.454 54.840 -0.141 0.000 0.822 18 L CB 2.246 44.191 42.059 -0.191 0.000 1.285 18 L HN 0.926 nan 8.230 nan 0.000 0.409 19 T N 5.799 120.282 114.554 -0.118 0.000 2.842 19 T HA 0.506 4.855 4.350 -0.000 0.000 0.308 19 T C -0.036 174.611 174.700 -0.089 0.000 1.041 19 T CA -0.196 61.834 62.100 -0.115 0.000 0.964 19 T CB 0.657 69.477 68.868 -0.079 0.000 0.972 19 T HN 0.331 nan 8.240 nan 0.000 0.460 20 I N 3.741 124.250 120.570 -0.103 0.000 2.428 20 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 20 I C 0.397 176.550 176.117 0.061 0.000 1.019 20 I CA -0.488 60.815 61.300 0.005 0.000 1.351 20 I CB 0.922 38.984 38.000 0.104 0.000 1.412 20 I HN 0.531 nan 8.210 nan 0.000 0.513 21 N N 4.501 123.231 118.700 0.050 0.000 2.399 21 N HA 0.479 5.218 4.740 -0.000 0.000 0.284 21 N C -1.494 173.957 175.510 -0.099 0.000 1.025 21 N CA -0.523 52.524 53.050 -0.005 0.000 0.885 21 N CB 1.541 40.013 38.487 -0.025 0.000 1.339 21 N HN 0.472 nan 8.380 nan 0.000 0.487 22 c N 1.900 120.320 118.600 -0.300 0.000 2.435 22 c HA 0.725 5.295 4.570 -0.000 0.000 0.333 22 c C -0.190 173.614 174.090 -0.477 0.000 1.202 22 c CA -0.710 55.270 56.329 -0.582 0.000 1.830 22 c CB 1.014 42.736 42.510 -1.315 0.000 2.326 22 c HN 0.456 nan 8.230 nan 0.000 0.507 23 V N 4.471 124.205 119.914 -0.301 0.000 2.686 23 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 23 V C -1.004 174.979 176.094 -0.185 0.000 1.065 23 V CA -0.534 61.669 62.300 -0.161 0.000 0.894 23 V CB 1.767 33.495 31.823 -0.159 0.000 1.004 23 V HN 0.769 nan 8.190 nan 0.000 0.424 24 L N 7.857 129.051 121.223 -0.050 0.000 2.385 24 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 24 L C 0.246 176.938 176.870 -0.296 0.000 1.106 24 L CA 0.589 55.349 54.840 -0.133 0.000 0.856 24 L CB 0.152 42.191 42.059 -0.033 0.000 1.186 24 L HN 0.617 nan 8.230 nan 0.000 0.453 25 R N 3.722 123.903 120.500 -0.532 0.000 2.604 25 R HA 0.242 4.582 4.340 -0.000 0.000 0.287 25 R C -0.255 175.841 176.300 -0.341 0.000 0.970 25 R CA -0.618 55.103 56.100 -0.631 0.000 0.946 25 R CB 1.074 30.492 30.300 -1.471 0.000 1.127 25 R HN 0.697 nan 8.270 nan 0.000 0.473 26 D N 0.362 120.676 120.400 -0.144 0.000 2.702 26 D HA -0.206 4.433 4.640 -0.000 0.000 0.233 26 D C -0.832 175.421 176.300 -0.079 0.000 1.164 26 D CA 1.227 55.221 54.000 -0.010 0.000 0.638 26 D CB -0.445 40.473 40.800 0.197 0.000 1.041 26 D HN 0.571 nan 8.370 nan 0.000 0.422 27 A N 0.126 122.810 122.820 -0.227 0.000 2.318 27 A HA 0.520 4.840 4.320 -0.000 0.000 0.317 27 A C 1.225 178.534 177.584 -0.458 0.000 1.159 27 A CA 0.055 51.816 52.037 -0.460 0.000 0.799 27 A CB 1.459 19.979 19.000 -0.800 0.000 1.194 27 A HN 0.106 nan 8.150 nan 0.000 0.479 28 S N 1.336 116.828 115.700 -0.348 0.000 2.423 28 S HA -0.051 4.418 4.470 -0.000 0.000 0.231 28 S C 0.650 175.192 174.600 -0.097 0.000 1.014 28 S CA 1.217 59.330 58.200 -0.144 0.000 0.965 28 S CB -0.874 62.327 63.200 0.002 0.000 0.785 28 S HN 0.852 nan 8.310 nan 0.000 0.495 29 Y N 0.646 120.945 120.300 -0.001 0.000 2.374 29 Y HA 0.838 5.387 4.550 -0.000 0.000 0.322 29 Y C 1.065 176.959 175.900 -0.010 0.000 1.275 29 Y CA -1.383 56.714 58.100 -0.004 0.000 1.307 29 Y CB -0.162 38.296 38.460 -0.004 0.000 1.282 29 Y HN 0.071 nan 8.280 nan 0.000 0.509 30 G N 0.763 109.651 108.800 0.147 0.000 2.494 30 G HA2 0.359 4.319 3.960 -0.000 0.000 0.270 30 G HA3 0.359 4.319 3.960 -0.000 0.000 0.270 30 G C -1.264 173.704 174.900 0.113 0.000 1.423 30 G CA -1.065 44.076 45.100 0.069 0.000 1.055 30 G HN 0.791 nan 8.290 nan 0.000 0.536 31 L N 0.011 121.264 121.223 0.050 0.000 2.289 31 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 31 L C 0.204 177.080 176.870 0.010 0.000 1.049 31 L CA -0.347 54.504 54.840 0.018 0.000 0.804 31 L CB 1.704 43.748 42.059 -0.024 0.000 1.195 31 L HN 0.623 nan 8.230 nan 0.000 0.428 32 E N 1.666 121.868 120.200 0.005 0.000 4.266 32 E HA 0.265 4.614 4.350 -0.000 0.000 0.262 32 E C -0.358 176.232 176.600 -0.016 0.000 0.941 32 E CA -0.236 56.167 56.400 0.004 0.000 1.317 32 E CB 0.452 30.167 29.700 0.024 0.000 2.138 32 E HN 0.517 nan 8.360 nan 0.000 0.463 33 S N -0.425 115.288 115.700 0.021 0.000 2.569 33 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 33 S C -0.213 174.414 174.600 0.045 0.000 1.353 33 S CA 0.486 58.690 58.200 0.007 0.000 1.023 33 S CB -0.155 62.998 63.200 -0.078 0.000 0.876 33 S HN 0.435 nan 8.310 nan 0.000 0.540 34 T N 0.032 114.587 114.554 0.001 0.000 2.883 34 T HA 0.824 5.174 4.350 -0.000 0.000 0.296 34 T C -0.223 174.527 174.700 0.083 0.000 1.117 34 T CA -0.388 61.677 62.100 -0.059 0.000 1.006 34 T CB 1.525 70.266 68.868 -0.211 0.000 1.191 34 T HN 1.159 nan 8.240 nan 0.000 0.508 35 G N -0.343 108.486 108.800 0.048 0.000 2.733 35 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 35 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 35 G C -2.368 172.343 174.900 -0.314 0.000 1.452 35 G CA -0.956 44.155 45.100 0.019 0.000 0.940 35 G HN 0.663 nan 8.290 nan 0.000 0.547 36 W N 0.135 121.219 121.300 -0.359 0.000 2.761 36 W HA 0.755 5.415 4.660 -0.000 0.000 0.340 36 W C -1.170 174.866 176.519 -0.805 0.000 1.072 36 W CA -0.848 56.322 57.345 -0.292 0.000 1.215 36 W CB 2.050 31.473 29.460 -0.062 0.000 1.420 36 W HN 0.472 nan 8.180 nan 0.000 0.519 37 Y N 1.193 121.662 120.300 0.283 0.000 2.332 37 Y HA 0.441 4.991 4.550 -0.000 0.000 0.325 37 Y C 0.191 176.116 175.900 0.041 0.000 1.054 37 Y CA -1.364 56.811 58.100 0.124 0.000 1.119 37 Y CB 1.529 40.035 38.460 0.077 0.000 1.168 37 Y HN 0.239 nan 8.280 nan 0.000 0.439 38 R N 0.596 121.106 120.500 0.018 0.000 2.582 38 R HA 0.551 4.891 4.340 -0.000 0.000 0.271 38 R C -0.556 175.670 176.300 -0.122 0.000 1.078 38 R CA -0.001 55.941 56.100 -0.264 0.000 1.127 38 R CB 0.798 30.969 30.300 -0.215 0.000 1.038 38 R HN 0.658 nan 8.270 nan 0.000 0.500 39 T N 3.095 117.537 114.554 -0.186 0.000 2.892 39 T HA 0.185 4.535 4.350 -0.000 0.000 0.311 39 T C -1.001 173.643 174.700 -0.093 0.000 1.033 39 T CA -0.603 61.449 62.100 -0.081 0.000 0.991 39 T CB 0.410 69.256 68.868 -0.036 0.000 0.981 39 T HN 0.417 nan 8.240 nan 0.000 0.457 40 K N 3.785 124.150 120.400 -0.057 0.000 2.436 40 K HA 0.160 4.480 4.320 -0.000 0.000 0.282 40 K C 0.424 177.016 176.600 -0.014 0.000 1.044 40 K CA -0.377 55.891 56.287 -0.032 0.000 1.028 40 K CB 0.228 32.727 32.500 -0.003 0.000 0.919 40 K HN 0.564 nan 8.250 nan 0.000 0.474 41 L N 4.889 126.110 121.223 -0.003 0.000 2.810 41 L HA -0.160 4.180 4.340 -0.000 0.000 0.279 41 L C 0.852 177.729 176.870 0.013 0.000 1.144 41 L CA 1.683 56.530 54.840 0.012 0.000 0.998 41 L CB -0.254 41.822 42.059 0.028 0.000 1.342 41 L HN 1.024 nan 8.230 nan 0.000 0.473 42 G N 2.025 110.831 108.800 0.010 0.000 3.514 42 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.197 42 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.197 42 G C -0.013 174.891 174.900 0.007 0.000 1.098 42 G CA 0.058 45.164 45.100 0.010 0.000 0.884 42 G HN 0.979 nan 8.290 nan 0.000 0.433 43 S N -0.716 114.986 115.700 0.005 0.000 2.689 43 S HA 0.719 5.189 4.470 -0.000 0.000 0.306 43 S C 0.596 175.197 174.600 0.002 0.000 1.104 43 S CA 0.712 58.914 58.200 0.004 0.000 0.973 43 S CB 2.109 65.312 63.200 0.005 0.000 1.121 43 S HN 0.565 nan 8.310 nan 0.000 0.523 44 T N 0.117 114.672 114.554 0.002 0.000 3.040 44 T HA 0.155 4.504 4.350 -0.000 0.000 0.252 44 T C 0.723 175.423 174.700 -0.000 0.000 1.064 44 T CA -0.065 62.035 62.100 -0.000 0.000 1.110 44 T CB -0.789 68.079 68.868 -0.000 0.000 0.921 44 T HN 0.665 nan 8.240 nan 0.000 0.480 45 N N 3.365 122.067 118.700 0.003 0.000 2.347 45 N HA -0.090 4.650 4.740 -0.000 0.000 0.278 45 N C -0.283 175.234 175.510 0.011 0.000 1.367 45 N CA 0.534 53.589 53.050 0.007 0.000 0.898 45 N CB 0.218 38.711 38.487 0.010 0.000 1.203 45 N HN 0.568 nan 8.380 nan 0.000 0.491 46 E N 2.627 122.835 120.200 0.013 0.000 2.289 46 E HA 0.042 4.391 4.350 -0.000 0.000 0.278 46 E C -0.561 176.085 176.600 0.076 0.000 1.032 46 E CA -0.355 56.065 56.400 0.033 0.000 0.854 46 E CB 0.663 30.368 29.700 0.009 0.000 1.046 46 E HN 0.567 nan 8.360 nan 0.000 0.409 47 Q N 2.103 121.967 119.800 0.106 0.000 2.340 47 Q HA 0.376 4.716 4.340 -0.000 0.000 0.268 47 Q C -0.762 175.339 176.000 0.169 0.000 1.031 47 Q CA -0.940 54.932 55.803 0.115 0.000 0.804 47 Q CB 1.417 30.184 28.738 0.048 0.000 1.286 47 Q HN 0.213 nan 8.270 nan 0.000 0.448 48 T N 3.333 118.001 114.554 0.191 0.000 2.946 48 T HA 0.100 4.450 4.350 -0.000 0.000 0.312 48 T C 0.309 174.945 174.700 -0.107 0.000 1.066 48 T CA 0.269 62.369 62.100 0.001 0.000 1.138 48 T CB 0.076 68.953 68.868 0.016 0.000 1.014 48 T HN 0.441 nan 8.240 nan 0.000 0.544 49 I N 2.344 122.787 120.570 -0.211 0.000 2.365 49 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 49 I C 0.543 176.527 176.117 -0.221 0.000 1.004 49 I CA -0.228 60.915 61.300 -0.261 0.000 1.311 49 I CB 1.273 39.088 38.000 -0.307 0.000 1.401 49 I HN 0.509 nan 8.210 nan 0.000 0.491 50 S N 7.178 122.750 115.700 -0.214 0.000 2.464 50 S HA 0.358 4.827 4.470 -0.000 0.000 0.313 50 S C 0.148 174.692 174.600 -0.092 0.000 1.078 50 S CA -0.603 57.528 58.200 -0.115 0.000 1.096 50 S CB -0.091 63.071 63.200 -0.063 0.000 1.032 50 S HN 0.254 nan 8.310 nan 0.000 0.498 51 I N 3.718 124.252 120.570 -0.060 0.000 2.828 51 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 51 I C 1.115 177.247 176.117 0.026 0.000 1.206 51 I CA 0.917 62.208 61.300 -0.014 0.000 1.420 51 I CB -1.120 36.886 38.000 0.010 0.000 1.368 51 I HN 0.766 nan 8.210 nan 0.000 0.556 52 G N 3.012 111.854 108.800 0.071 0.000 2.358 52 G HA2 0.517 4.477 3.960 -0.000 0.000 0.303 52 G HA3 0.517 4.477 3.960 -0.000 0.000 0.303 52 G C -0.091 174.869 174.900 0.100 0.000 1.537 52 G CA 0.251 45.391 45.100 0.066 0.000 0.928 52 G HN 1.074 nan 8.290 nan 0.000 0.656 53 G N 0.720 109.550 108.800 0.050 0.000 2.574 53 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.301 53 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.301 53 G C 1.355 176.244 174.900 -0.017 0.000 1.166 53 G CA 1.504 46.618 45.100 0.024 0.000 0.971 53 G HN 1.211 nan 8.290 nan 0.000 0.542 54 R N -0.370 120.085 120.500 -0.074 0.000 2.092 54 R HA 0.137 4.476 4.340 -0.000 0.000 0.231 54 R C 0.716 176.867 176.300 -0.249 0.000 1.119 54 R CA 1.206 57.177 56.100 -0.215 0.000 0.970 54 R CB -0.208 29.858 30.300 -0.390 0.000 0.864 54 R HN 0.484 nan 8.270 nan 0.000 0.440 55 Y N 0.043 120.298 120.300 -0.075 0.000 2.336 55 Y HA 0.307 4.857 4.550 -0.000 0.000 0.335 55 Y C -0.006 175.819 175.900 -0.125 0.000 1.046 55 Y CA -0.834 57.192 58.100 -0.123 0.000 1.198 55 Y CB 1.320 39.712 38.460 -0.115 0.000 1.182 55 Y HN -0.244 nan 8.280 nan 0.000 0.502 56 V N 4.213 124.113 119.914 -0.024 0.000 2.482 56 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 56 V C -0.950 175.093 176.094 -0.085 0.000 1.026 56 V CA -0.543 61.732 62.300 -0.041 0.000 0.856 56 V CB 1.506 33.305 31.823 -0.039 0.000 1.001 56 V HN 0.877 nan 8.190 nan 0.000 0.424 57 E N 3.885 124.053 120.200 -0.054 0.000 2.204 57 E HA 0.639 4.989 4.350 -0.000 0.000 0.276 57 E C -1.005 175.625 176.600 0.051 0.000 0.974 57 E CA -0.506 55.878 56.400 -0.027 0.000 0.815 57 E CB 1.858 31.584 29.700 0.043 0.000 1.119 57 E HN 0.812 nan 8.360 nan 0.000 0.393 58 T N 2.845 117.455 114.554 0.093 0.000 2.840 58 T HA 0.337 4.687 4.350 -0.000 0.000 0.287 58 T C -0.899 173.906 174.700 0.176 0.000 0.991 58 T CA -0.542 61.619 62.100 0.102 0.000 0.964 58 T CB 1.255 70.159 68.868 0.061 0.000 0.954 58 T HN 0.186 nan 8.240 nan 0.000 0.438 59 V N 4.586 124.594 119.914 0.156 0.000 2.409 59 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 59 V C -0.220 175.947 176.094 0.121 0.000 1.020 59 V CA -0.978 61.431 62.300 0.182 0.000 0.848 59 V CB 1.412 33.321 31.823 0.142 0.000 0.990 59 V HN 0.803 nan 8.190 nan 0.000 0.430 60 N N 4.848 123.628 118.700 0.133 0.000 2.955 60 N HA 0.194 4.934 4.740 -0.000 0.000 0.242 60 N C -0.191 175.368 175.510 0.082 0.000 1.123 60 N CA -0.536 52.567 53.050 0.088 0.000 0.949 60 N CB 1.495 40.026 38.487 0.072 0.000 1.214 60 N HN 0.762 nan 8.380 nan 0.000 0.504 61 K N -0.676 119.760 120.400 0.060 0.000 2.326 61 K HA 0.487 4.807 4.320 -0.000 0.000 0.275 61 K C 1.082 177.700 176.600 0.030 0.000 1.018 61 K CA 0.082 56.392 56.287 0.039 0.000 0.962 61 K CB 0.887 33.401 32.500 0.022 0.000 0.953 61 K HN 0.311 nan 8.250 nan 0.000 0.475 62 G N 1.582 110.394 108.800 0.021 0.000 2.659 62 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.202 62 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.202 62 G C 0.820 175.725 174.900 0.009 0.000 1.186 62 G CA 0.154 45.263 45.100 0.014 0.000 0.783 62 G HN 0.996 nan 8.290 nan 0.000 0.521 63 S N 0.537 116.248 115.700 0.018 0.000 2.572 63 S HA 0.443 4.913 4.470 -0.000 0.000 0.228 63 S C 0.964 175.574 174.600 0.017 0.000 0.963 63 S CA 1.072 59.279 58.200 0.011 0.000 0.939 63 S CB 0.159 63.367 63.200 0.013 0.000 0.804 63 S HN 0.812 nan 8.310 nan 0.000 0.480 64 K N 0.903 121.322 120.400 0.031 0.000 2.960 64 K HA -0.147 4.173 4.320 -0.000 0.000 0.259 64 K C -0.717 175.969 176.600 0.143 0.000 1.025 64 K CA 0.828 57.147 56.287 0.053 0.000 0.756 64 K CB -1.997 30.496 32.500 -0.012 0.000 1.221 64 K HN 0.524 nan 8.250 nan 0.000 0.483 65 S N 0.292 116.084 115.700 0.154 0.000 2.525 65 S HA 0.760 5.230 4.470 -0.000 0.000 0.290 65 S C -0.219 174.603 174.600 0.370 0.000 1.152 65 S CA -0.839 57.473 58.200 0.187 0.000 1.072 65 S CB 0.759 64.008 63.200 0.082 0.000 1.027 65 S HN 0.333 nan 8.310 nan 0.000 0.500 66 F N -0.796 119.205 119.950 0.085 0.000 2.662 66 F HA 0.900 5.427 4.527 -0.001 0.000 0.312 66 F C -0.441 175.535 175.800 0.292 0.000 1.113 66 F CA -0.986 57.120 58.000 0.176 0.000 0.951 66 F CB 1.568 40.687 39.000 0.198 0.000 1.344 66 F HN 0.563 nan 8.300 nan 0.000 0.462 67 S N 1.717 117.690 115.700 0.456 0.000 2.556 67 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 67 S C -2.552 172.034 174.600 -0.024 0.000 1.141 67 S CA -0.620 57.714 58.200 0.224 0.000 0.883 67 S CB 1.769 65.016 63.200 0.079 0.000 1.103 67 S HN 1.260 nan 8.310 nan 0.000 0.453 68 L N 3.638 124.604 121.223 -0.429 0.000 2.372 68 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 68 L C -0.421 176.210 176.870 -0.398 0.000 0.988 68 L CA -0.280 54.127 54.840 -0.721 0.000 0.833 68 L CB 1.572 42.594 42.059 -1.728 0.000 1.236 68 L HN 0.840 nan 8.230 nan 0.000 0.410 69 R N 5.397 125.747 120.500 -0.250 0.000 2.229 69 R HA 0.606 4.946 4.340 -0.000 0.000 0.328 69 R C -1.062 175.125 176.300 -0.189 0.000 1.009 69 R CA -0.455 55.533 56.100 -0.188 0.000 0.864 69 R CB 0.583 30.807 30.300 -0.126 0.000 1.085 69 R HN 0.741 nan 8.270 nan 0.000 0.453 70 I N 5.300 125.742 120.570 -0.212 0.000 2.307 70 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 70 I C 0.200 176.175 176.117 -0.236 0.000 1.021 70 I CA -0.589 60.556 61.300 -0.258 0.000 1.224 70 I CB 1.325 39.160 38.000 -0.276 0.000 1.376 70 I HN 0.440 nan 8.210 nan 0.000 0.470 71 R N 3.332 123.689 120.500 -0.239 0.000 2.500 71 R HA 0.293 4.633 4.340 -0.000 0.000 0.277 71 R C -0.265 175.933 176.300 -0.170 0.000 1.026 71 R CA -0.790 55.208 56.100 -0.170 0.000 1.058 71 R CB 0.410 30.628 30.300 -0.137 0.000 1.078 71 R HN 0.647 nan 8.270 nan 0.000 0.509 72 D N 1.447 121.776 120.400 -0.119 0.000 3.038 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.229 72 D C -1.057 175.178 176.300 -0.107 0.000 1.182 72 D CA 0.393 54.334 54.000 -0.098 0.000 0.852 72 D CB -0.424 40.322 40.800 -0.090 0.000 0.932 72 D HN 0.395 nan 8.370 nan 0.000 0.406 73 L N 1.940 123.108 121.223 -0.092 0.000 2.455 73 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 73 L C 1.558 178.400 176.870 -0.047 0.000 1.174 73 L CA 0.110 54.903 54.840 -0.078 0.000 0.869 73 L CB 0.518 42.541 42.059 -0.061 0.000 1.130 73 L HN 0.228 nan 8.230 nan 0.000 0.474 74 R N 1.464 121.944 120.500 -0.033 0.000 2.691 74 R HA 0.299 4.639 4.340 -0.000 0.000 0.259 74 R C 0.950 177.258 176.300 0.014 0.000 1.048 74 R CA -0.726 55.368 56.100 -0.009 0.000 1.086 74 R CB 1.149 31.446 30.300 -0.005 0.000 1.166 74 R HN 0.362 nan 8.270 nan 0.000 0.526 75 V N 0.966 120.891 119.914 0.018 0.000 2.427 75 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 75 V C 1.799 177.920 176.094 0.044 0.000 1.051 75 V CA 1.496 63.813 62.300 0.029 0.000 1.048 75 V CB -0.457 31.379 31.823 0.022 0.000 0.666 75 V HN 0.682 nan 8.190 nan 0.000 0.456 76 E N 0.460 120.686 120.200 0.043 0.000 2.284 76 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 76 E C 1.638 178.290 176.600 0.087 0.000 1.008 76 E CA 1.372 57.806 56.400 0.056 0.000 0.829 76 E CB -0.213 29.518 29.700 0.051 0.000 0.744 76 E HN 0.654 nan 8.360 nan 0.000 0.491 77 D N -0.027 120.437 120.400 0.107 0.000 2.348 77 D HA -0.003 4.636 4.640 -0.000 0.000 0.211 77 D C 0.230 176.675 176.300 0.240 0.000 0.998 77 D CA 0.169 54.285 54.000 0.193 0.000 0.873 77 D CB 0.036 40.935 40.800 0.165 0.000 0.925 77 D HN -0.099 nan 8.370 nan 0.000 0.524 78 S N 0.404 116.196 115.700 0.153 0.000 2.563 78 S HA 0.429 4.898 4.470 -0.000 0.000 0.294 78 S C 0.792 175.466 174.600 0.123 0.000 1.279 78 S CA 0.305 58.595 58.200 0.149 0.000 1.069 78 S CB 1.087 64.341 63.200 0.089 0.000 0.828 78 S HN 0.427 nan 8.310 nan 0.000 0.497 79 G N 1.660 110.547 108.800 0.145 0.000 2.333 79 G HA2 0.393 4.353 3.960 -0.000 0.000 0.288 79 G HA3 0.393 4.353 3.960 -0.000 0.000 0.288 79 G C -1.433 173.492 174.900 0.042 0.000 1.286 79 G CA -0.817 44.294 45.100 0.017 0.000 0.865 79 G HN 0.564 nan 8.290 nan 0.000 0.506 80 T N 1.109 115.615 114.554 -0.079 0.000 2.791 80 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 80 T C -1.258 173.414 174.700 -0.045 0.000 0.999 80 T CA 0.038 62.158 62.100 0.032 0.000 0.952 80 T CB 0.478 69.372 68.868 0.043 0.000 0.938 80 T HN 0.351 nan 8.240 nan 0.000 0.444 81 Y N 2.424 122.816 120.300 0.153 0.000 2.330 81 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 81 Y C 0.734 176.772 175.900 0.231 0.000 1.036 81 Y CA -0.789 57.445 58.100 0.223 0.000 1.125 81 Y CB 1.269 39.881 38.460 0.253 0.000 1.194 81 Y HN 0.326 nan 8.280 nan 0.000 0.469 82 K N 2.852 123.483 120.400 0.386 0.000 2.371 82 K HA 0.617 4.936 4.320 -0.000 0.000 0.251 82 K C -1.092 175.629 176.600 0.201 0.000 0.934 82 K CA -0.818 55.623 56.287 0.257 0.000 0.798 82 K CB 1.673 34.274 32.500 0.168 0.000 1.204 82 K HN 0.809 nan 8.250 nan 0.000 0.427 83 c N -0.665 117.853 118.600 -0.137 0.000 2.345 83 c HA 0.962 5.531 4.570 -0.000 0.000 0.370 83 c C 0.465 174.483 174.090 -0.120 0.000 1.209 83 c CA -0.645 55.342 56.329 -0.571 0.000 2.133 83 c CB 0.629 42.425 42.510 -1.190 0.000 2.293 83 c HN 0.851 nan 8.230 nan 0.000 0.544 84 G N 0.110 108.889 108.800 -0.036 0.000 2.719 84 G HA2 0.757 4.717 3.960 -0.000 0.000 0.298 84 G HA3 0.757 4.717 3.960 -0.000 0.000 0.298 84 G C -0.974 173.820 174.900 -0.177 0.000 1.433 84 G CA -0.117 44.948 45.100 -0.059 0.000 1.034 84 G HN 1.552 nan 8.290 nan 0.000 0.517 85 A N 1.861 124.485 122.820 -0.327 0.000 2.288 85 A HA 0.893 5.213 4.320 -0.000 0.000 0.320 85 A C -0.973 176.347 177.584 -0.440 0.000 1.217 85 A CA -0.560 51.286 52.037 -0.318 0.000 0.840 85 A CB 0.500 19.412 19.000 -0.148 0.000 1.179 85 A HN 0.568 nan 8.150 nan 0.000 0.504 86 F N 0.745 120.631 119.950 -0.107 0.000 2.556 86 F HA 0.655 5.182 4.527 -0.001 0.000 0.327 86 F C 0.823 176.569 175.800 -0.090 0.000 1.059 86 F CA -0.818 57.134 58.000 -0.080 0.000 0.953 86 F CB 1.784 40.743 39.000 -0.068 0.000 1.227 86 F HN 0.615 nan 8.300 nan 0.000 0.478 100 S N 1.996 117.601 115.700 -0.159 0.000 2.566 100 S HA 0.402 4.872 4.470 -0.000 0.000 0.280 100 S C -0.179 174.207 174.600 -0.358 0.000 1.343 100 S CA 0.219 58.065 58.200 -0.590 0.000 1.036 100 S CB 0.380 63.369 63.200 -0.350 0.000 0.866 100 S HN 0.841 nan 8.310 nan 0.000 0.526 101 E N 2.678 122.646 120.200 -0.386 0.000 2.290 101 E HA 0.446 4.796 4.350 -0.000 0.000 0.274 101 E C -1.638 174.869 176.600 -0.155 0.000 0.889 101 E CA -1.011 55.287 56.400 -0.171 0.000 0.760 101 E CB 1.318 30.993 29.700 -0.042 0.000 1.206 101 E HN 0.395 nan 8.360 nan 0.000 0.419 102 K N 1.800 122.149 120.400 -0.087 0.000 2.316 102 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 102 K C 0.173 176.774 176.600 0.001 0.000 0.934 102 K CA -0.882 55.367 56.287 -0.062 0.000 0.802 102 K CB 2.391 34.840 32.500 -0.085 0.000 1.171 102 K HN 0.733 nan 8.250 nan 0.000 0.426 103 G N 0.351 109.152 108.800 0.002 0.000 2.664 103 G HA2 0.209 4.169 3.960 -0.000 0.000 0.242 103 G HA3 0.209 4.169 3.960 -0.000 0.000 0.242 103 G C 0.697 175.628 174.900 0.051 0.000 1.225 103 G CA -0.110 45.009 45.100 0.032 0.000 0.849 103 G HN 0.651 nan 8.290 nan 0.000 0.581 104 A N -0.242 122.621 122.820 0.070 0.000 2.238 104 A HA 0.557 4.876 4.320 -0.000 0.000 0.208 104 A C 1.480 179.109 177.584 0.074 0.000 1.177 104 A CA 1.307 53.381 52.037 0.062 0.000 0.804 104 A CB -0.918 18.118 19.000 0.060 0.000 0.823 104 A HN 2.576 nan 8.150 nan 0.000 0.482 105 G N -2.129 106.728 108.800 0.095 0.000 2.707 105 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 105 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 105 G C -0.478 174.510 174.900 0.145 0.000 1.315 105 G CA -0.398 44.785 45.100 0.137 0.000 0.832 105 G HN 0.682 nan 8.290 nan 0.000 0.573 106 T N 0.390 115.067 114.554 0.205 0.000 2.815 106 T HA 0.508 4.858 4.350 -0.000 0.000 0.289 106 T C 0.244 175.077 174.700 0.222 0.000 1.000 106 T CA -0.389 61.822 62.100 0.186 0.000 0.958 106 T CB 1.785 70.763 68.868 0.183 0.000 0.944 106 T HN 1.032 nan 8.240 nan 0.000 0.442 107 V N 5.180 125.184 119.914 0.152 0.000 2.313 107 V HA 0.230 4.350 4.120 -0.000 0.000 0.252 107 V C 0.191 176.372 176.094 0.145 0.000 1.112 107 V CA -0.560 61.828 62.300 0.145 0.000 0.984 107 V CB -0.148 31.731 31.823 0.093 0.000 1.157 107 V HN 0.663 nan 8.190 nan 0.000 0.493 108 L N 5.208 126.562 121.223 0.218 0.000 2.349 108 L HA 0.598 4.937 4.340 -0.000 0.000 0.275 108 L C 0.271 177.226 176.870 0.141 0.000 1.115 108 L CA 1.127 56.068 54.840 0.167 0.000 0.820 108 L CB 1.504 43.676 42.059 0.188 0.000 1.135 108 L HN 0.529 nan 8.230 nan 0.000 0.445 109 T N 4.567 119.173 114.554 0.086 0.000 2.937 109 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 109 T C -1.106 173.621 174.700 0.046 0.000 0.991 109 T CA -0.360 61.780 62.100 0.066 0.000 0.990 109 T CB 1.369 70.267 68.868 0.050 0.000 0.991 109 T HN 0.371 nan 8.240 nan 0.000 0.440 110 V N 4.781 124.722 119.914 0.045 0.000 2.495 110 V HA 0.656 4.776 4.120 -0.000 0.000 0.298 110 V C 0.279 176.386 176.094 0.022 0.000 1.031 110 V CA -0.829 61.488 62.300 0.029 0.000 0.871 110 V CB 1.501 33.344 31.823 0.033 0.000 0.988 110 V HN 1.037 nan 8.190 nan 0.000 0.432 111 K N 0.000 120.408 120.400 0.013 0.000 2.780 111 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 111 K CA 0.000 56.293 56.287 0.010 0.000 0.838 111 K CB 0.000 32.505 32.500 0.008 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543