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 3nuj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.766 120.584 119.800 0.030 0.000 2.314 2 Q HA 0.644 4.984 4.340 0.000 0.000 0.259 2 Q C -0.953 175.069 176.000 0.037 0.000 0.951 2 Q CA -0.574 55.247 55.803 0.030 0.000 0.909 2 Q CB 0.806 29.566 28.738 0.037 0.000 1.236 2 Q HN 0.359 nan 8.270 nan 0.000 0.444 3 I N 4.088 124.675 120.570 0.029 0.000 2.362 3 I HA 0.266 4.436 4.170 0.000 0.000 0.289 3 I C 0.456 176.592 176.117 0.032 0.000 0.994 3 I CA -0.683 60.637 61.300 0.034 0.000 1.158 3 I CB 1.766 39.777 38.000 0.019 0.000 1.315 3 I HN 0.691 nan 8.210 nan 0.000 0.451 4 T N 3.627 118.220 114.554 0.066 0.000 2.824 4 T HA 0.502 4.852 4.350 0.000 0.000 0.277 4 T C 0.407 175.090 174.700 -0.028 0.000 0.975 4 T CA -0.596 61.531 62.100 0.045 0.000 0.966 4 T CB 1.372 70.379 68.868 0.231 0.000 1.054 4 T HN 0.483 nan 8.240 nan 0.000 0.533 5 L N -0.315 120.765 121.223 -0.239 0.000 3.066 5 L HA 0.339 4.680 4.340 0.000 0.000 0.265 5 L C 0.963 177.684 176.870 -0.248 0.000 1.232 5 L CA -0.579 54.124 54.840 -0.228 0.000 1.031 5 L CB -0.172 41.732 42.059 -0.259 0.000 1.379 5 L HN 0.757 nan 8.230 nan 0.000 0.563 6 W N 1.023 122.320 121.300 -0.005 0.000 2.425 6 W HA -0.021 4.637 4.660 -0.004 0.000 0.277 6 W C 1.010 177.526 176.519 -0.006 0.000 1.231 6 W CA 0.313 57.655 57.345 -0.006 0.000 1.248 6 W CB 0.044 29.502 29.460 -0.004 0.000 1.117 6 W HN -0.010 nan 8.180 nan 0.000 0.568 7 K N 0.042 120.552 120.400 0.184 0.000 2.352 7 K HA 0.425 4.746 4.320 0.000 0.000 0.240 7 K C -0.051 176.576 176.600 0.045 0.000 1.017 7 K CA -1.196 55.152 56.287 0.101 0.000 0.851 7 K CB 1.453 34.009 32.500 0.093 0.000 1.261 7 K HN -0.343 nan 8.250 nan 0.000 0.451 8 R N 2.132 122.648 120.500 0.027 0.000 2.538 8 R HA 0.021 4.362 4.340 0.000 0.000 0.282 8 R C -1.974 174.332 176.300 0.011 0.000 1.009 8 R CA -0.994 55.111 56.100 0.008 0.000 1.063 8 R CB -0.094 30.210 30.300 0.006 0.000 0.945 8 R HN 0.314 nan 8.270 nan 0.000 0.414 9 P HA 0.084 nan 4.420 nan 0.000 0.244 9 P C -0.731 176.571 177.300 0.004 0.000 1.769 9 P CA 0.173 63.275 63.100 0.003 0.000 1.102 9 P CB 0.090 31.785 31.700 -0.008 0.000 1.937 10 L N 3.048 124.276 121.223 0.010 0.000 2.292 10 L HA 0.484 4.825 4.340 0.000 0.000 0.284 10 L C 0.880 177.757 176.870 0.012 0.000 1.065 10 L CA -0.818 54.027 54.840 0.008 0.000 0.806 10 L CB 1.583 43.647 42.059 0.009 0.000 1.175 10 L HN 0.109 nan 8.230 nan 0.000 0.431 11 V N -0.597 119.323 119.914 0.010 0.000 3.141 11 V HA 0.628 4.748 4.120 0.000 0.000 0.312 11 V C -0.081 176.021 176.094 0.013 0.000 1.157 11 V CA -0.651 61.658 62.300 0.015 0.000 1.041 11 V CB 1.947 33.781 31.823 0.019 0.000 1.071 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.853 118.416 114.554 0.016 0.000 2.806 12 T HA 0.674 5.025 4.350 0.000 0.000 0.290 12 T C 0.012 174.721 174.700 0.015 0.000 0.966 12 T CA 0.068 62.176 62.100 0.012 0.000 1.060 12 T CB 0.577 69.452 68.868 0.011 0.000 0.927 12 T HN 0.925 nan 8.240 nan 0.000 0.485 13 I N -0.245 120.330 120.570 0.009 0.000 2.910 13 I HA 0.788 4.958 4.170 0.000 0.000 0.310 13 I C -0.594 175.524 176.117 0.003 0.000 1.043 13 I CA -1.287 60.018 61.300 0.009 0.000 1.053 13 I CB 2.102 40.105 38.000 0.005 0.000 1.242 13 I HN 0.370 nan 8.210 nan 0.000 0.452 14 K N 4.842 125.244 120.400 0.003 0.000 2.463 14 K HA 0.673 4.994 4.320 0.000 0.000 0.255 14 K C -1.833 174.762 176.600 -0.008 0.000 0.942 14 K CA -0.636 55.649 56.287 -0.004 0.000 0.814 14 K CB 2.005 34.504 32.500 -0.002 0.000 1.122 14 K HN 0.819 nan 8.250 nan 0.000 0.425 15 I N 2.853 123.413 120.570 -0.017 0.000 2.607 15 I HA 0.378 4.549 4.170 0.000 0.000 0.290 15 I C 0.373 176.469 176.117 -0.034 0.000 1.129 15 I CA 0.042 61.326 61.300 -0.026 0.000 1.042 15 I CB 1.796 39.776 38.000 -0.033 0.000 1.242 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.541 113.319 108.800 -0.036 0.000 2.225 16 G HA2 -0.183 3.778 3.960 0.000 0.000 0.267 16 G HA3 -0.183 3.778 3.960 0.000 0.000 0.267 16 G C 1.062 175.947 174.900 -0.026 0.000 1.024 16 G CA 0.536 45.613 45.100 -0.037 0.000 0.784 16 G HN 2.072 nan 8.290 nan 0.000 0.507 17 G N -2.035 106.754 108.800 -0.019 0.000 2.184 17 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 17 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 17 G C 0.243 175.134 174.900 -0.014 0.000 0.975 17 G CA 1.176 46.267 45.100 -0.014 0.000 0.642 17 G HN 1.225 nan 8.290 nan 0.000 0.536 18 Q N -0.284 119.505 119.800 -0.018 0.000 2.282 18 Q HA 0.686 5.026 4.340 0.000 0.000 0.260 18 Q C 0.183 176.175 176.000 -0.014 0.000 0.964 18 Q CA -0.763 55.030 55.803 -0.017 0.000 0.880 18 Q CB 1.869 30.594 28.738 -0.022 0.000 1.286 18 Q HN 0.349 nan 8.270 nan 0.000 0.445 19 L N 2.496 123.712 121.223 -0.011 0.000 2.326 19 L HA 0.433 4.773 4.340 0.000 0.000 0.278 19 L C -0.049 176.816 176.870 -0.009 0.000 1.092 19 L CA -0.067 54.768 54.840 -0.008 0.000 0.810 19 L CB 0.429 42.485 42.059 -0.005 0.000 1.153 19 L HN 0.449 nan 8.230 nan 0.000 0.439 20 K N 2.048 122.443 120.400 -0.008 0.000 2.482 20 K HA 0.391 4.712 4.320 0.000 0.000 0.257 20 K C -1.129 175.468 176.600 -0.005 0.000 0.969 20 K CA -0.903 55.379 56.287 -0.009 0.000 0.842 20 K CB 2.711 35.202 32.500 -0.014 0.000 1.359 20 K HN 0.464 nan 8.250 nan 0.000 0.441 21 E N 1.005 121.202 120.200 -0.005 0.000 2.249 21 E HA 0.526 4.876 4.350 0.000 0.000 0.280 21 E C -1.463 175.135 176.600 -0.003 0.000 1.016 21 E CA -0.524 55.875 56.400 -0.002 0.000 0.830 21 E CB 1.251 30.951 29.700 -0.001 0.000 1.081 21 E HN 0.622 nan 8.360 nan 0.000 0.395 22 A N 3.923 126.743 122.820 -0.001 0.000 2.539 22 A HA 0.474 4.794 4.320 0.000 0.000 0.296 22 A C -1.737 175.845 177.584 -0.003 0.000 1.073 22 A CA -0.786 51.249 52.037 -0.003 0.000 0.700 22 A CB 1.359 20.357 19.000 -0.003 0.000 1.296 22 A HN 0.566 nan 8.150 nan 0.000 0.405 23 L N 1.742 122.961 121.223 -0.006 0.000 2.276 23 L HA 0.543 4.883 4.340 0.000 0.000 0.286 23 L C -0.714 176.150 176.870 -0.009 0.000 1.061 23 L CA -0.220 54.616 54.840 -0.007 0.000 0.807 23 L CB 0.612 42.665 42.059 -0.010 0.000 1.177 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.068 126.285 121.223 -0.010 0.000 2.369 24 L HA 0.283 4.623 4.340 0.000 0.000 0.279 24 L C -0.414 176.446 176.870 -0.017 0.000 1.108 24 L CA -0.013 54.819 54.840 -0.013 0.000 0.852 24 L CB 0.383 42.433 42.059 -0.015 0.000 1.169 24 L HN 0.593 nan 8.230 nan 0.000 0.452 25 D N 1.910 122.300 120.400 -0.017 0.000 2.420 25 D HA 0.100 4.740 4.640 0.000 0.000 0.255 25 D C 1.140 177.429 176.300 -0.018 0.000 1.185 25 D CA -0.368 53.620 54.000 -0.019 0.000 0.904 25 D CB 1.402 42.191 40.800 -0.019 0.000 1.102 25 D HN 0.587 nan 8.370 nan 0.000 0.534 26 T N -0.412 114.131 114.554 -0.019 0.000 3.007 26 T HA 0.008 4.358 4.350 0.000 0.000 0.270 26 T C 1.705 176.396 174.700 -0.014 0.000 1.107 26 T CA 0.749 62.841 62.100 -0.014 0.000 1.118 26 T CB 0.074 68.936 68.868 -0.010 0.000 0.889 26 T HN 0.291 nan 8.240 nan 0.000 0.506 27 G N 0.648 109.435 108.800 -0.020 0.000 2.985 27 G HA2 0.481 4.441 3.960 0.000 0.000 0.209 27 G HA3 0.481 4.441 3.960 0.000 0.000 0.209 27 G C 0.465 175.351 174.900 -0.023 0.000 1.165 27 G CA 0.027 45.113 45.100 -0.023 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.523 123.331 122.820 -0.020 0.000 2.260 28 A HA 0.518 4.838 4.320 0.000 0.000 0.314 28 A C 0.690 178.268 177.584 -0.009 0.000 1.257 28 A CA -0.489 51.537 52.037 -0.018 0.000 0.871 28 A CB 0.775 19.765 19.000 -0.017 0.000 1.166 28 A HN 0.055 nan 8.150 nan 0.000 0.522 29 D N 1.004 121.401 120.400 -0.006 0.000 2.178 29 D HA -0.044 4.596 4.640 0.000 0.000 0.202 29 D C -0.044 176.261 176.300 0.008 0.000 0.974 29 D CA 1.479 55.480 54.000 0.003 0.000 0.841 29 D CB 0.275 41.080 40.800 0.009 0.000 0.953 29 D HN 0.627 nan 8.370 nan 0.000 0.478 30 D N -0.496 119.909 120.400 0.008 0.000 2.423 30 D HA 0.253 4.893 4.640 0.000 0.000 0.235 30 D C -0.310 175.997 176.300 0.011 0.000 1.011 30 D CA -0.358 53.651 54.000 0.015 0.000 0.963 30 D CB 1.619 42.433 40.800 0.024 0.000 1.349 30 D HN -0.280 nan 8.370 nan 0.000 0.508 31 T N 0.553 115.117 114.554 0.017 0.000 2.799 31 T HA 0.453 4.803 4.350 0.000 0.000 0.286 31 T C -0.140 174.570 174.700 0.016 0.000 0.973 31 T CA -0.461 61.647 62.100 0.013 0.000 1.035 31 T CB 0.948 69.826 68.868 0.016 0.000 0.932 31 T HN 0.050 nan 8.240 nan 0.000 0.469 32 V N 5.685 125.603 119.914 0.007 0.000 2.483 32 V HA 0.602 4.722 4.120 0.000 0.000 0.297 32 V C -0.077 176.014 176.094 -0.005 0.000 1.027 32 V CA -0.986 61.317 62.300 0.004 0.000 0.855 32 V CB 1.229 33.051 31.823 -0.002 0.000 0.995 32 V HN 0.859 nan 8.190 nan 0.000 0.424 33 I N 0.168 120.732 120.570 -0.009 0.000 2.846 33 I HA 0.734 4.905 4.170 0.000 0.000 0.307 33 I C 0.028 176.128 176.117 -0.028 0.000 1.053 33 I CA -0.895 60.393 61.300 -0.021 0.000 1.050 33 I CB 2.028 40.011 38.000 -0.028 0.000 1.239 33 I HN 0.482 nan 8.210 nan 0.000 0.439 34 E N 1.554 121.736 120.200 -0.031 0.000 2.409 34 E HA 0.032 4.383 4.350 0.000 0.000 0.257 34 E C -0.509 176.063 176.600 -0.046 0.000 1.150 34 E CA -0.272 56.107 56.400 -0.034 0.000 0.942 34 E CB 0.521 30.204 29.700 -0.029 0.000 0.979 34 E HN 0.609 nan 8.360 nan 0.000 0.447 35 E N 1.984 122.156 120.200 -0.047 0.000 2.465 35 E HA 0.033 4.383 4.350 0.000 0.000 0.260 35 E C -0.664 175.899 176.600 -0.062 0.000 0.980 35 E CA 0.671 57.036 56.400 -0.058 0.000 0.927 35 E CB 0.131 29.800 29.700 -0.052 0.000 0.934 35 E HN 0.420 nan 8.360 nan 0.000 0.459 36 M N 1.551 121.101 119.600 -0.084 0.000 2.833 36 M HA 0.351 4.832 4.480 0.000 0.000 0.270 36 M C -1.144 175.080 176.300 -0.127 0.000 1.209 36 M CA -0.945 54.300 55.300 -0.091 0.000 0.826 36 M CB 1.612 34.157 32.600 -0.092 0.000 1.657 36 M HN 0.242 nan 8.290 nan 0.000 0.492 37 S N 1.401 117.035 115.700 -0.109 0.000 2.489 37 S HA 0.737 5.207 4.470 0.000 0.000 0.277 37 S C -0.976 173.514 174.600 -0.185 0.000 1.230 37 S CA -0.569 57.562 58.200 -0.115 0.000 1.053 37 S CB 0.062 63.229 63.200 -0.055 0.000 0.955 37 S HN 0.593 nan 8.310 nan 0.000 0.488 38 L N 5.701 126.739 121.223 -0.308 0.000 2.354 38 L HA 0.621 4.962 4.340 0.000 0.000 0.264 38 L C -1.983 174.784 176.870 -0.171 0.000 1.008 38 L CA -2.303 52.315 54.840 -0.371 0.000 0.819 38 L CB 2.167 43.728 42.059 -0.831 0.000 1.339 38 L HN 0.532 nan 8.230 nan 0.000 0.420 39 P HA 0.401 nan 4.420 nan 0.000 0.276 39 P C 0.004 177.411 177.300 0.179 0.000 1.244 39 P CA 0.211 63.346 63.100 0.058 0.000 0.801 39 P CB 1.182 32.904 31.700 0.036 0.000 1.006 40 G N 1.170 110.081 108.800 0.185 0.000 2.698 40 G HA2 -0.147 3.813 3.960 0.000 0.000 0.225 40 G HA3 -0.147 3.813 3.960 0.000 0.000 0.225 40 G C -0.788 174.268 174.900 0.261 0.000 1.345 40 G CA -0.797 44.421 45.100 0.197 0.000 0.871 40 G HN 0.716 nan 8.290 nan 0.000 0.540 41 R N -0.268 120.327 120.500 0.158 0.000 2.532 41 R HA 0.620 4.960 4.340 0.000 0.000 0.272 41 R C 0.410 176.719 176.300 0.016 0.000 1.032 41 R CA -0.081 56.057 56.100 0.063 0.000 1.089 41 R CB 0.995 31.263 30.300 -0.052 0.000 1.098 41 R HN 0.745 nan 8.270 nan 0.000 0.526 42 W N 0.960 122.078 121.300 -0.303 0.000 2.820 42 W HA 0.568 5.229 4.660 0.001 0.000 0.350 42 W C -1.208 175.151 176.519 -0.268 0.000 1.116 42 W CA -1.060 55.968 57.345 -0.529 0.000 1.146 42 W CB 0.741 29.587 29.460 -1.023 0.000 1.433 42 W HN 0.530 nan 8.180 nan 0.000 0.561 43 K N 1.272 121.685 120.400 0.023 0.000 2.443 43 K HA 0.627 4.947 4.320 0.000 0.000 0.251 43 K C -2.909 173.807 176.600 0.194 0.000 0.972 43 K CA -1.844 54.410 56.287 -0.057 0.000 0.833 43 K CB 2.446 34.910 32.500 -0.060 0.000 1.317 43 K HN 0.059 nan 8.250 nan 0.000 0.441 44 P HA 0.227 nan 4.420 nan 0.000 0.278 44 P C -1.485 175.891 177.300 0.127 0.000 1.238 44 P CA -0.353 62.872 63.100 0.209 0.000 0.794 44 P CB 1.158 32.930 31.700 0.120 0.000 0.955 45 K N 2.089 122.567 120.400 0.130 0.000 2.523 45 K HA 0.503 4.823 4.320 0.000 0.000 0.257 45 K C -0.983 175.676 176.600 0.099 0.000 0.932 45 K CA -0.612 55.732 56.287 0.095 0.000 0.812 45 K CB 1.640 34.191 32.500 0.086 0.000 1.326 45 K HN 0.349 nan 8.250 nan 0.000 0.433 46 M N 5.968 125.631 119.600 0.105 0.000 2.205 46 M HA 0.407 4.887 4.480 0.000 0.000 0.344 46 M C -0.467 175.956 176.300 0.204 0.000 1.085 46 M CA -0.762 54.629 55.300 0.152 0.000 1.001 46 M CB 0.941 33.623 32.600 0.136 0.000 1.626 46 M HN 0.625 nan 8.290 nan 0.000 0.442 47 I N -0.075 120.603 120.570 0.180 0.000 2.693 47 I HA 0.961 5.131 4.170 0.000 0.000 0.303 47 I C 0.015 176.126 176.117 -0.009 0.000 1.025 47 I CA -0.855 60.511 61.300 0.109 0.000 1.086 47 I CB 2.159 40.181 38.000 0.035 0.000 1.268 47 I HN 0.627 nan 8.210 nan 0.000 0.440 48 G N 2.196 110.840 108.800 -0.260 0.000 2.461 48 G HA2 0.701 4.661 3.960 0.000 0.000 0.323 48 G HA3 0.701 4.661 3.960 0.000 0.000 0.323 48 G C -0.570 174.099 174.900 -0.385 0.000 1.229 48 G CA -0.564 44.086 45.100 -0.750 0.000 0.941 48 G HN 1.075 nan 8.290 nan 0.000 0.477 49 G N 0.353 108.956 108.800 -0.329 0.000 3.262 49 G HA2 0.428 4.388 3.960 0.000 0.000 0.229 49 G HA3 0.428 4.388 3.960 0.000 0.000 0.229 49 G C 0.692 175.487 174.900 -0.175 0.000 1.280 49 G CA -0.493 44.493 45.100 -0.190 0.000 0.951 49 G HN 0.596 nan 8.290 nan 0.000 0.589 50 I N 0.319 120.823 120.570 -0.110 0.000 2.361 50 I HA 0.061 4.231 4.170 0.000 0.000 0.251 50 I C 2.372 178.444 176.117 -0.076 0.000 1.133 50 I CA 2.095 63.344 61.300 -0.085 0.000 1.413 50 I CB 0.043 38.008 38.000 -0.058 0.000 1.073 50 I HN 0.459 nan 8.210 nan 0.000 0.424 51 G N -0.551 108.205 108.800 -0.072 0.000 2.880 51 G HA2 0.482 4.442 3.960 0.000 0.000 0.209 51 G HA3 0.482 4.442 3.960 0.000 0.000 0.209 51 G C 0.649 175.522 174.900 -0.046 0.000 1.157 51 G CA 0.473 45.545 45.100 -0.047 0.000 0.779 51 G HN 0.743 nan 8.290 nan 0.000 0.539 52 G N -1.189 107.549 108.800 -0.102 0.000 2.325 52 G HA2 0.232 4.192 3.960 0.000 0.000 0.285 52 G HA3 0.232 4.192 3.960 0.000 0.000 0.285 52 G C -1.317 173.477 174.900 -0.177 0.000 1.303 52 G CA -1.185 43.870 45.100 -0.076 0.000 0.970 52 G HN 0.092 nan 8.290 nan 0.000 0.490 53 F N 0.409 120.361 119.950 0.004 0.000 2.399 53 F HA 0.682 5.210 4.527 0.001 0.000 0.334 53 F C 0.933 176.737 175.800 0.006 0.000 1.097 53 F CA -0.005 57.998 58.000 0.006 0.000 1.076 53 F CB 2.076 41.080 39.000 0.007 0.000 1.162 53 F HN 0.626 nan 8.300 nan 0.000 0.495 54 V N -0.286 119.733 119.914 0.175 0.000 2.971 54 V HA 0.551 4.671 4.120 0.000 0.000 0.309 54 V C -1.093 175.063 176.094 0.103 0.000 1.130 54 V CA -1.428 60.935 62.300 0.105 0.000 0.964 54 V CB 1.909 33.759 31.823 0.046 0.000 1.029 54 V HN 0.659 nan 8.190 nan 0.000 0.427 55 K N 2.325 122.772 120.400 0.078 0.000 2.276 55 K HA 0.726 5.046 4.320 0.000 0.000 0.283 55 K C -0.335 176.289 176.600 0.040 0.000 1.044 55 K CA -0.349 55.981 56.287 0.072 0.000 0.944 55 K CB 1.715 34.258 32.500 0.072 0.000 1.012 55 K HN 0.984 nan 8.250 nan 0.000 0.472 56 V N -0.235 119.703 119.914 0.040 0.000 3.158 56 V HA 0.552 4.672 4.120 0.000 0.000 0.311 56 V C -0.741 175.334 176.094 -0.032 0.000 1.181 56 V CA -1.420 60.873 62.300 -0.011 0.000 1.054 56 V CB 1.853 33.681 31.823 0.007 0.000 1.085 56 V HN 0.668 nan 8.190 nan 0.000 0.446 57 R N 1.435 121.846 120.500 -0.148 0.000 2.265 57 R HA 0.480 4.820 4.340 0.000 0.000 0.319 57 R C -0.657 175.625 176.300 -0.030 0.000 1.006 57 R CA -0.377 55.567 56.100 -0.260 0.000 0.880 57 R CB 1.581 31.383 30.300 -0.831 0.000 1.077 57 R HN 0.882 nan 8.270 nan 0.000 0.454 58 Q N 3.462 123.295 119.800 0.055 0.000 2.314 58 Q HA 0.221 4.561 4.340 0.000 0.000 0.259 58 Q C -1.482 174.502 176.000 -0.027 0.000 0.951 58 Q CA -0.509 55.335 55.803 0.069 0.000 0.909 58 Q CB 0.800 29.588 28.738 0.084 0.000 1.236 58 Q HN 0.526 nan 8.270 nan 0.000 0.444 59 Y N 2.430 122.800 120.300 0.116 0.000 2.335 59 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 59 Y C -0.236 175.707 175.900 0.072 0.000 0.977 59 Y CA -0.901 57.264 58.100 0.109 0.000 1.114 59 Y CB 1.455 39.964 38.460 0.081 0.000 1.182 59 Y HN 0.588 nan 8.280 nan 0.000 0.463 60 D N 1.893 122.407 120.400 0.190 0.000 2.229 60 D HA 0.152 4.792 4.640 0.000 0.000 0.249 60 D C -0.099 176.269 176.300 0.114 0.000 1.027 60 D CA -0.309 53.764 54.000 0.123 0.000 0.923 60 D CB 1.363 42.211 40.800 0.080 0.000 1.174 60 D HN 0.612 nan 8.370 nan 0.000 0.443 61 Q N -0.047 119.802 119.800 0.081 0.000 2.468 61 Q HA -0.163 4.177 4.340 0.000 0.000 0.289 61 Q C -0.795 175.241 176.000 0.060 0.000 1.299 61 Q CA 0.217 56.057 55.803 0.062 0.000 0.838 61 Q CB -0.549 28.221 28.738 0.055 0.000 1.195 61 Q HN 0.360 nan 8.270 nan 0.000 0.456 62 I N 1.324 121.931 120.570 0.062 0.000 2.395 62 I HA 0.227 4.397 4.170 0.000 0.000 0.289 62 I C 0.945 177.077 176.117 0.025 0.000 1.023 62 I CA -0.276 61.049 61.300 0.040 0.000 1.350 62 I CB 0.858 38.878 38.000 0.034 0.000 1.409 62 I HN 0.179 nan 8.210 nan 0.000 0.507 63 I N 7.192 127.771 120.570 0.015 0.000 2.471 63 I HA 0.275 4.445 4.170 0.000 0.000 0.286 63 I C 0.156 176.277 176.117 0.006 0.000 1.079 63 I CA 0.216 61.523 61.300 0.012 0.000 1.398 63 I CB 0.715 38.721 38.000 0.010 0.000 1.403 63 I HN 0.447 nan 8.210 nan 0.000 0.530 64 I N 6.047 126.624 120.570 0.012 0.000 2.656 64 I HA 0.366 4.536 4.170 0.000 0.000 0.292 64 I C -1.039 175.089 176.117 0.020 0.000 1.144 64 I CA -0.397 60.909 61.300 0.010 0.000 1.038 64 I CB 1.939 39.944 38.000 0.009 0.000 1.244 64 I HN 0.574 nan 8.210 nan 0.000 0.420 65 E N 7.511 127.722 120.200 0.018 0.000 2.166 65 E HA 0.521 4.871 4.350 0.000 0.000 0.275 65 E C -1.220 175.403 176.600 0.038 0.000 0.941 65 E CA -0.653 55.766 56.400 0.031 0.000 0.784 65 E CB 2.566 32.278 29.700 0.019 0.000 1.115 65 E HN 0.444 nan 8.360 nan 0.000 0.399 66 I N 2.086 122.695 120.570 0.065 0.000 2.411 66 I HA 0.278 4.448 4.170 0.000 0.000 0.284 66 I C 0.267 176.445 176.117 0.101 0.000 1.012 66 I CA -0.415 60.921 61.300 0.061 0.000 1.119 66 I CB 1.615 39.641 38.000 0.042 0.000 1.261 66 I HN 0.733 nan 8.210 nan 0.000 0.448 67 A N 4.756 127.623 122.820 0.078 0.000 2.783 67 A HA -0.090 4.230 4.320 0.000 0.000 0.292 67 A C 1.493 179.165 177.584 0.147 0.000 1.495 67 A CA 1.074 53.170 52.037 0.099 0.000 0.787 67 A CB -1.833 17.225 19.000 0.097 0.000 1.017 67 A HN 1.861 nan 8.150 nan 0.000 0.516 68 G N -2.820 106.029 108.800 0.081 0.000 2.175 68 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 68 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 68 G C -0.113 174.731 174.900 -0.093 0.000 0.982 68 G CA 0.918 46.014 45.100 -0.006 0.000 0.641 68 G HN 1.694 nan 8.290 nan 0.000 0.527 69 H N -0.055 119.016 119.070 0.003 0.000 2.459 69 H HA 0.634 5.190 4.556 0.001 0.000 0.332 69 H C 0.224 175.554 175.328 0.003 0.000 1.094 69 H CA -0.414 55.636 56.048 0.003 0.000 1.224 69 H CB 1.622 31.386 29.762 0.004 0.000 1.449 69 H HN 0.213 nan 8.280 nan 0.000 0.484 70 K N 2.097 122.552 120.400 0.092 0.000 2.276 70 K HA 0.646 4.966 4.320 0.000 0.000 0.283 70 K C -1.067 175.571 176.600 0.064 0.000 1.044 70 K CA -0.362 55.959 56.287 0.056 0.000 0.944 70 K CB 0.539 33.054 32.500 0.027 0.000 1.012 70 K HN 0.697 nan 8.250 nan 0.000 0.472 71 A N 4.680 127.528 122.820 0.047 0.000 2.454 71 A HA 0.788 5.108 4.320 0.000 0.000 0.302 71 A C -1.227 176.375 177.584 0.030 0.000 1.079 71 A CA -0.884 51.176 52.037 0.038 0.000 0.731 71 A CB 0.901 19.922 19.000 0.035 0.000 1.299 71 A HN 0.679 nan 8.150 nan 0.000 0.413 72 I N 1.254 121.842 120.570 0.029 0.000 2.497 72 I HA 0.640 4.811 4.170 0.000 0.000 0.284 72 I C 0.384 176.520 176.117 0.032 0.000 1.060 72 I CA -0.136 61.181 61.300 0.029 0.000 1.071 72 I CB 1.983 39.999 38.000 0.027 0.000 1.216 72 I HN 0.988 nan 8.210 nan 0.000 0.442 73 G N 3.262 112.085 108.800 0.037 0.000 2.428 73 G HA2 0.335 4.295 3.960 0.000 0.000 0.305 73 G HA3 0.335 4.295 3.960 0.000 0.000 0.305 73 G C -1.271 173.662 174.900 0.055 0.000 1.260 73 G CA -0.446 44.679 45.100 0.041 0.000 0.853 73 G HN 0.272 nan 8.290 nan 0.000 0.480 74 T N 0.520 115.108 114.554 0.057 0.000 2.832 74 T HA 0.516 4.866 4.350 0.000 0.000 0.296 74 T C -0.254 174.491 174.700 0.075 0.000 0.968 74 T CA 0.044 62.190 62.100 0.076 0.000 1.107 74 T CB 1.239 70.147 68.868 0.066 0.000 0.916 74 T HN 0.526 nan 8.240 nan 0.000 0.517 75 V N 5.411 125.389 119.914 0.106 0.000 2.487 75 V HA 0.428 4.548 4.120 0.000 0.000 0.298 75 V C -0.155 176.024 176.094 0.141 0.000 1.028 75 V CA -0.903 61.452 62.300 0.091 0.000 0.860 75 V CB 1.546 33.402 31.823 0.054 0.000 0.991 75 V HN 0.718 nan 8.190 nan 0.000 0.427 76 L N 5.027 126.308 121.223 0.095 0.000 2.307 76 L HA 0.684 5.024 4.340 0.000 0.000 0.282 76 L C -0.543 176.367 176.870 0.067 0.000 1.051 76 L CA -0.770 54.126 54.840 0.095 0.000 0.804 76 L CB 1.691 43.784 42.059 0.056 0.000 1.197 76 L HN 0.322 nan 8.230 nan 0.000 0.431 77 V N 1.806 121.762 119.914 0.069 0.000 2.448 77 V HA 0.934 5.055 4.120 0.000 0.000 0.295 77 V C 0.362 176.432 176.094 -0.040 0.000 1.025 77 V CA -0.214 62.090 62.300 0.008 0.000 0.859 77 V CB 1.298 33.129 31.823 0.014 0.000 0.988 77 V HN 1.015 nan 8.190 nan 0.000 0.431 78 G N 5.223 113.999 108.800 -0.041 0.000 2.340 78 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 78 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 78 G C -3.414 171.466 174.900 -0.033 0.000 1.291 78 G CA -0.700 44.373 45.100 -0.046 0.000 0.841 78 G HN 0.450 nan 8.290 nan 0.000 0.500 79 P HA 0.365 nan 4.420 nan 0.000 0.280 79 P C -0.592 176.697 177.300 -0.018 0.000 1.300 79 P CA 0.342 63.429 63.100 -0.021 0.000 0.785 79 P CB 1.265 32.955 31.700 -0.016 0.000 0.874 80 T N 3.906 118.448 114.554 -0.019 0.000 2.912 80 T HA 0.445 4.796 4.350 0.000 0.000 0.299 80 T C -1.860 172.829 174.700 -0.017 0.000 1.052 80 T CA -2.310 59.779 62.100 -0.018 0.000 0.996 80 T CB 1.599 70.456 68.868 -0.018 0.000 1.070 80 T HN 0.077 nan 8.240 nan 0.000 0.465 81 P HA 0.108 nan 4.420 nan 0.000 0.220 81 P C 0.053 177.345 177.300 -0.014 0.000 1.148 81 P CA 0.466 63.557 63.100 -0.015 0.000 0.803 81 P CB 0.322 32.012 31.700 -0.016 0.000 0.782 82 V N -0.374 119.531 119.914 -0.015 0.000 3.147 82 V HA 0.177 4.297 4.120 0.000 0.000 0.299 82 V C -0.618 175.467 176.094 -0.014 0.000 1.302 82 V CA -1.056 61.236 62.300 -0.013 0.000 1.015 82 V CB 2.190 34.006 31.823 -0.012 0.000 1.086 82 V HN -0.118 nan 8.190 nan 0.000 0.437 83 N N 3.004 121.696 118.700 -0.013 0.000 2.454 83 N HA 0.363 5.103 4.740 0.000 0.000 0.260 83 N C -0.742 174.761 175.510 -0.011 0.000 1.218 83 N CA 0.365 53.408 53.050 -0.013 0.000 0.904 83 N CB 0.789 39.268 38.487 -0.013 0.000 1.065 83 N HN 0.515 nan 8.380 nan 0.000 0.462 84 I N 3.146 123.709 120.570 -0.010 0.000 2.406 84 I HA 0.271 4.441 4.170 0.000 0.000 0.290 84 I C -0.208 175.905 176.117 -0.006 0.000 0.999 84 I CA -0.766 60.528 61.300 -0.010 0.000 1.124 84 I CB 1.564 39.557 38.000 -0.012 0.000 1.289 84 I HN 0.153 nan 8.210 nan 0.000 0.441 85 I N 5.656 126.222 120.570 -0.006 0.000 2.297 85 I HA 0.350 4.521 4.170 0.000 0.000 0.291 85 I C 0.871 176.985 176.117 -0.006 0.000 1.033 85 I CA 0.056 61.354 61.300 -0.004 0.000 1.253 85 I CB 0.494 38.491 38.000 -0.004 0.000 1.396 85 I HN 0.612 nan 8.210 nan 0.000 0.476 86 G N 5.777 114.575 108.800 -0.003 0.000 2.557 86 G HA2 0.380 4.340 3.960 0.000 0.000 0.302 86 G HA3 0.380 4.340 3.960 0.000 0.000 0.302 86 G C 0.880 175.778 174.900 -0.002 0.000 1.311 86 G CA -0.534 44.564 45.100 -0.003 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.106 120.605 120.500 -0.002 0.000 2.152 87 R HA -0.128 4.212 4.340 0.000 0.000 0.232 87 R C 2.381 178.682 176.300 0.002 0.000 1.117 87 R CA 1.407 57.506 56.100 -0.002 0.000 0.981 87 R CB -0.153 30.147 30.300 -0.000 0.000 0.870 87 R HN 0.702 nan 8.270 nan 0.000 0.451 88 N N 1.243 119.948 118.700 0.007 0.000 2.223 88 N HA -0.189 4.552 4.740 0.000 0.000 0.185 88 N C 1.558 177.075 175.510 0.010 0.000 1.016 88 N CA 1.454 54.511 53.050 0.012 0.000 0.863 88 N CB -0.280 38.219 38.487 0.019 0.000 0.983 88 N HN 0.294 nan 8.380 nan 0.000 0.429 89 L N -0.178 121.050 121.223 0.008 0.000 2.408 89 L HA 0.219 4.559 4.340 0.000 0.000 0.215 89 L C 2.414 179.281 176.870 -0.005 0.000 1.081 89 L CA -0.005 54.839 54.840 0.007 0.000 0.840 89 L CB -0.166 41.900 42.059 0.010 0.000 1.002 89 L HN -0.015 nan 8.230 nan 0.000 0.468 90 L N 0.280 121.496 121.223 -0.012 0.000 2.079 90 L HA -0.195 4.145 4.340 0.000 0.000 0.210 90 L C 2.821 179.674 176.870 -0.029 0.000 1.081 90 L CA 1.978 56.802 54.840 -0.026 0.000 0.752 90 L CB -0.982 41.063 42.059 -0.023 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.603 110.942 114.554 -0.015 0.000 2.867 91 T HA -0.204 4.146 4.350 0.000 0.000 0.268 91 T C 1.753 176.447 174.700 -0.010 0.000 1.057 91 T CA 0.888 62.980 62.100 -0.013 0.000 1.136 91 T CB -0.240 68.626 68.868 -0.004 0.000 0.874 91 T HN 0.385 nan 8.240 nan 0.000 0.466 92 Q N 0.900 120.698 119.800 -0.004 0.000 2.230 92 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 92 Q C 2.370 178.373 176.000 0.004 0.000 0.963 92 Q CA 1.290 57.097 55.803 0.007 0.000 0.866 92 Q CB -0.370 28.378 28.738 0.016 0.000 0.931 92 Q HN 0.837 nan 8.270 nan 0.000 0.452 93 I N -4.040 116.514 120.570 -0.026 0.000 3.793 93 I HA 0.338 4.508 4.170 0.000 0.000 0.315 93 I C 0.810 176.846 176.117 -0.135 0.000 1.275 93 I CA 0.615 61.869 61.300 -0.078 0.000 1.214 93 I CB 0.048 37.957 38.000 -0.151 0.000 1.018 93 I HN 0.152 nan 8.210 nan 0.000 0.439 94 G N 1.778 110.535 108.800 -0.072 0.000 2.137 94 G HA2 -0.187 3.773 3.960 0.000 0.000 0.237 94 G HA3 -0.187 3.773 3.960 0.000 0.000 0.237 94 G C 0.320 175.176 174.900 -0.073 0.000 1.002 94 G CA -0.017 45.049 45.100 -0.057 0.000 0.702 94 G HN 0.925 nan 8.290 nan 0.000 0.515 95 A N 0.186 122.958 122.820 -0.079 0.000 2.401 95 A HA 0.812 5.133 4.320 0.000 0.000 0.259 95 A C 0.818 178.378 177.584 -0.041 0.000 1.103 95 A CA 1.120 53.116 52.037 -0.069 0.000 0.789 95 A CB 0.483 19.442 19.000 -0.068 0.000 1.035 95 A HN 1.851 nan 8.150 nan 0.000 0.491 96 T N -0.183 114.351 114.554 -0.033 0.000 2.906 96 T HA 0.600 4.951 4.350 0.000 0.000 0.295 96 T C -0.763 173.932 174.700 -0.008 0.000 1.075 96 T CA -0.741 61.346 62.100 -0.021 0.000 1.005 96 T CB 1.110 69.962 68.868 -0.027 0.000 1.136 96 T HN 0.594 nan 8.240 nan 0.000 0.498 97 L N 2.129 123.356 121.223 0.007 0.000 2.289 97 L HA 0.568 4.908 4.340 0.000 0.000 0.285 97 L C -0.574 176.316 176.870 0.033 0.000 1.049 97 L CA -0.379 54.488 54.840 0.045 0.000 0.804 97 L CB 0.779 42.886 42.059 0.081 0.000 1.195 97 L HN 0.746 nan 8.230 nan 0.000 0.428 98 N N 5.181 123.917 118.700 0.060 0.000 2.258 98 N HA 0.662 5.402 4.740 0.000 0.000 0.299 98 N C -1.353 174.228 175.510 0.117 0.000 1.047 98 N CA -0.226 52.818 53.050 -0.011 0.000 0.814 98 N CB 2.364 40.840 38.487 -0.019 0.000 1.413 98 N HN 0.501 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574