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 1meu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF 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 0.027 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.645 120.463 119.800 0.031 0.000 2.259 2 Q HA 0.237 nan 4.340 nan 0.000 0.249 2 Q C -0.810 175.211 176.000 0.034 0.000 0.914 2 Q CA -0.268 55.554 55.803 0.032 0.000 0.904 2 Q CB 0.864 29.624 28.738 0.037 0.000 1.213 2 Q HN -0.012 8.277 8.270 0.032 0.000 0.428 3 V N 4.704 124.637 119.914 0.032 0.000 2.447 3 V HA 0.175 nan 4.120 nan 0.000 0.292 3 V C -0.057 176.060 176.094 0.037 0.000 1.021 3 V CA -0.624 61.695 62.300 0.032 0.000 0.850 3 V CB 0.781 32.611 31.823 0.013 0.000 1.005 3 V HN 0.179 8.386 8.190 0.028 0.000 0.426 4 T N 2.649 117.247 114.554 0.073 0.000 2.816 4 T HA 0.269 nan 4.350 nan 0.000 0.282 4 T C 0.521 175.231 174.700 0.017 0.000 0.993 4 T CA -1.120 61.026 62.100 0.077 0.000 0.994 4 T CB 1.267 70.269 68.868 0.223 0.000 1.025 4 T HN 0.086 8.380 8.240 0.090 0.000 0.529 5 L N -0.501 120.636 121.223 -0.143 0.000 2.965 5 L HA 0.295 nan 4.340 nan 0.000 0.254 5 L C 0.260 176.939 176.870 -0.318 0.000 1.220 5 L CA 0.007 54.722 54.840 -0.209 0.000 1.023 5 L CB -0.363 41.553 42.059 -0.238 0.000 1.355 5 L HN 0.492 8.584 8.230 -0.230 0.000 0.545 6 W N -0.670 120.617 121.300 -0.022 0.000 2.374 6 W HA -0.241 nan 4.660 nan 0.000 0.288 6 W C 0.468 176.969 176.519 -0.029 0.000 1.218 6 W CA 1.261 58.592 57.345 -0.023 0.000 1.245 6 W CB 0.127 29.577 29.460 -0.017 0.000 1.126 6 W HN -0.098 8.018 8.180 0.026 0.079 0.545 7 Q N -3.476 116.416 119.800 0.153 0.000 2.416 7 Q HA 0.204 nan 4.340 nan 0.000 0.279 7 Q C -0.583 175.413 176.000 -0.007 0.000 1.101 7 Q CA -1.438 54.404 55.803 0.064 0.000 0.830 7 Q CB 2.290 31.072 28.738 0.073 0.000 1.402 7 Q HN -0.351 7.967 8.270 0.124 0.027 0.445 8 R N 2.223 122.695 120.500 -0.046 0.000 2.494 8 R HA -0.041 nan 4.340 nan 0.000 0.291 8 R C -1.201 175.065 176.300 -0.057 0.000 0.953 8 R CA -0.572 55.477 56.100 -0.086 0.000 1.098 8 R CB -0.553 29.660 30.300 -0.146 0.000 0.911 8 R HN 0.281 8.525 8.270 -0.044 0.000 0.407 9 P HA 0.097 nan 4.420 nan 0.000 0.247 9 P C -1.866 175.422 177.300 -0.020 0.000 1.756 9 P CA -0.430 62.652 63.100 -0.030 0.000 1.117 9 P CB -0.682 30.997 31.700 -0.035 0.000 1.869 10 L N 2.973 124.193 121.223 -0.006 0.000 2.357 10 L HA 0.612 nan 4.340 nan 0.000 0.273 10 L C -0.361 176.524 176.870 0.025 0.000 1.080 10 L CA -0.596 54.260 54.840 0.028 0.000 0.803 10 L CB 0.980 43.072 42.059 0.055 0.000 1.174 10 L HN -0.500 7.706 8.230 -0.005 0.020 0.443 11 V N -2.135 117.798 119.914 0.031 0.000 3.001 11 V HA 0.545 nan 4.120 nan 0.000 0.314 11 V C -1.226 174.881 176.094 0.022 0.000 1.099 11 V CA -2.791 59.516 62.300 0.012 0.000 0.989 11 V CB 3.872 35.687 31.823 -0.014 0.000 1.040 11 V HN 0.583 8.805 8.190 0.052 0.000 0.434 12 T N 3.985 118.546 114.554 0.012 0.000 2.856 12 T HA 0.619 nan 4.350 nan 0.000 0.292 12 T C -0.687 174.015 174.700 0.003 0.000 0.980 12 T CA 0.835 62.941 62.100 0.010 0.000 1.091 12 T CB -0.278 68.596 68.868 0.010 0.000 0.936 12 T HN 0.295 8.538 8.240 0.005 0.000 0.503 13 I N -0.324 120.246 120.570 -0.001 0.000 2.648 13 I HA 0.959 nan 4.170 nan 0.000 0.304 13 I C -2.003 174.109 176.117 -0.008 0.000 1.009 13 I CA -2.387 58.910 61.300 -0.005 0.000 1.114 13 I CB 2.337 40.331 38.000 -0.009 0.000 1.293 13 I HN 0.994 9.087 8.210 -0.002 0.116 0.449 14 K N 3.772 124.170 120.400 -0.004 0.000 2.307 14 K HA 0.739 nan 4.320 nan 0.000 0.263 14 K C -2.286 174.305 176.600 -0.016 0.000 0.973 14 K CA -1.427 54.855 56.287 -0.009 0.000 0.846 14 K CB 2.801 35.300 32.500 -0.001 0.000 1.100 14 K HN 0.684 8.825 8.250 0.002 0.111 0.438 15 I N 4.684 125.237 120.570 -0.029 0.000 2.548 15 I HA 0.286 nan 4.170 nan 0.000 0.287 15 I C -1.053 175.034 176.117 -0.050 0.000 1.103 15 I CA -1.072 60.204 61.300 -0.040 0.000 1.049 15 I CB 2.731 40.698 38.000 -0.054 0.000 1.232 15 I HN 0.926 9.010 8.210 -0.032 0.106 0.429 16 G N 9.114 117.887 108.800 -0.045 0.000 2.356 16 G HA2 -0.438 nan 3.960 nan 0.000 0.296 16 G HA3 -0.438 nan 3.960 nan 0.000 0.296 16 G C 0.124 175.003 174.900 -0.034 0.000 1.022 16 G CA 0.992 46.064 45.100 -0.046 0.000 0.961 16 G HN 1.014 9.282 8.290 -0.036 0.000 0.510 17 G N -4.078 104.707 108.800 -0.024 0.000 2.184 17 G HA2 -0.496 nan 3.960 nan 0.000 0.264 17 G HA3 -0.496 nan 3.960 nan 0.000 0.264 17 G C -0.230 174.657 174.900 -0.022 0.000 0.975 17 G CA -0.086 45.003 45.100 -0.019 0.000 0.642 17 G HN 0.220 8.476 8.290 -0.022 0.021 0.536 18 Q N -0.552 119.230 119.800 -0.031 0.000 2.345 18 Q HA 0.290 nan 4.340 nan 0.000 0.268 18 Q C -1.696 174.285 176.000 -0.032 0.000 1.054 18 Q CA -1.845 53.938 55.803 -0.034 0.000 0.835 18 Q CB 2.877 31.587 28.738 -0.047 0.000 1.339 18 Q HN -0.273 7.788 8.270 -0.036 0.187 0.447 19 L N 2.430 123.636 121.223 -0.028 0.000 2.295 19 L HA 0.594 nan 4.340 nan 0.000 0.285 19 L C -0.880 175.970 176.870 -0.033 0.000 1.035 19 L CA -0.220 54.606 54.840 -0.024 0.000 0.806 19 L CB 0.715 42.764 42.059 -0.015 0.000 1.214 19 L HN 0.168 8.380 8.230 -0.029 0.000 0.426 20 K N 2.392 122.772 120.400 -0.033 0.000 2.469 20 K HA 0.373 nan 4.320 nan 0.000 0.268 20 K C -2.150 174.436 176.600 -0.024 0.000 1.027 20 K CA -1.839 54.420 56.287 -0.047 0.000 0.893 20 K CB 4.473 36.932 32.500 -0.068 0.000 1.460 20 K HN 0.662 8.897 8.250 -0.024 0.000 0.449 21 E N -0.835 119.350 120.200 -0.025 0.000 2.207 21 E HA 0.766 nan 4.350 nan 0.000 0.270 21 E C -1.547 175.094 176.600 0.068 0.000 0.927 21 E CA -1.120 55.303 56.400 0.038 0.000 0.799 21 E CB 3.091 32.846 29.700 0.092 0.000 1.172 21 E HN 0.255 8.574 8.360 -0.069 0.000 0.404 22 A N 0.299 123.196 122.820 0.128 0.000 2.587 22 A HA 0.668 nan 4.320 nan 0.000 0.293 22 A C -2.517 175.172 177.584 0.174 0.000 1.087 22 A CA -1.326 50.817 52.037 0.176 0.000 0.692 22 A CB 3.784 22.829 19.000 0.075 0.000 1.291 22 A HN 0.603 8.815 8.150 0.104 0.000 0.407 23 L N -0.231 121.100 121.223 0.180 0.000 2.292 23 L HA 0.543 nan 4.340 nan 0.000 0.284 23 L C -0.710 176.179 176.870 0.031 0.000 1.065 23 L CA -1.313 53.561 54.840 0.056 0.000 0.806 23 L CB 1.667 43.729 42.059 0.005 0.000 1.175 23 L HN 0.158 8.532 8.230 0.241 0.000 0.431 24 L N 4.357 125.582 121.223 0.002 0.000 2.369 24 L HA -0.008 nan 4.340 nan 0.000 0.279 24 L C -0.893 175.968 176.870 -0.015 0.000 1.108 24 L CA 0.411 55.246 54.840 -0.007 0.000 0.852 24 L CB -0.573 41.475 42.059 -0.018 0.000 1.169 24 L HN 0.153 8.378 8.230 -0.008 0.000 0.452 25 D N 4.873 125.269 120.400 -0.007 0.000 2.420 25 D HA 0.299 nan 4.640 nan 0.000 0.255 25 D C 0.713 177.007 176.300 -0.010 0.000 1.185 25 D CA -1.256 52.736 54.000 -0.013 0.000 0.904 25 D CB 1.748 42.547 40.800 -0.001 0.000 1.102 25 D HN 0.375 8.746 8.370 0.002 0.000 0.534 26 T N 1.121 115.665 114.554 -0.018 0.000 2.881 26 T HA -0.127 nan 4.350 nan 0.000 0.270 26 T C 0.960 175.652 174.700 -0.012 0.000 1.068 26 T CA 2.173 64.266 62.100 -0.013 0.000 1.131 26 T CB -0.377 68.481 68.868 -0.017 0.000 0.871 26 T HN 0.468 8.692 8.240 -0.027 0.000 0.479 27 G N 1.031 109.820 108.800 -0.019 0.000 2.509 27 G HA2 -0.156 nan 3.960 nan 0.000 0.218 27 G HA3 -0.156 nan 3.960 nan 0.000 0.218 27 G C -1.204 173.694 174.900 -0.004 0.000 1.124 27 G CA 0.118 45.209 45.100 -0.015 0.000 0.776 27 G HN -0.406 7.985 8.290 -0.024 -0.116 0.547 28 A N -0.191 122.629 122.820 0.001 0.000 2.290 28 A HA 0.278 nan 4.320 nan 0.000 0.310 28 A C -0.520 177.071 177.584 0.012 0.000 1.202 28 A CA -1.229 50.814 52.037 0.010 0.000 0.837 28 A CB 1.291 20.300 19.000 0.014 0.000 1.139 28 A HN -0.705 7.380 8.150 -0.001 0.064 0.509 29 D N 3.679 124.088 120.400 0.015 0.000 2.123 29 D HA -0.234 nan 4.640 nan 0.000 0.200 29 D C -0.077 176.236 176.300 0.021 0.000 0.976 29 D CA 2.764 56.774 54.000 0.017 0.000 0.831 29 D CB 0.170 40.980 40.800 0.017 0.000 0.974 29 D HN 0.597 8.976 8.370 0.015 0.000 0.469 30 D N -4.056 116.358 120.400 0.024 0.000 2.525 30 D HA 0.273 nan 4.640 nan 0.000 0.249 30 D C -0.626 175.690 176.300 0.027 0.000 1.072 30 D CA -0.912 53.105 54.000 0.027 0.000 1.067 30 D CB 2.779 43.599 40.800 0.032 0.000 1.282 30 D HN -0.511 7.873 8.370 0.023 0.000 0.587 31 T N 2.206 116.777 114.554 0.028 0.000 2.767 31 T HA 0.249 nan 4.350 nan 0.000 0.288 31 T C -1.099 173.615 174.700 0.024 0.000 0.963 31 T CA 0.296 62.411 62.100 0.025 0.000 1.019 31 T CB 0.728 69.609 68.868 0.021 0.000 0.923 31 T HN 0.409 8.716 8.240 0.031 -0.048 0.468 32 V N 7.311 127.237 119.914 0.021 0.000 2.487 32 V HA 0.859 nan 4.120 nan 0.000 0.298 32 V C -1.864 174.229 176.094 -0.003 0.000 1.028 32 V CA -0.920 61.388 62.300 0.013 0.000 0.860 32 V CB 1.934 33.769 31.823 0.020 0.000 0.991 32 V HN 0.484 8.689 8.190 0.024 0.000 0.427 33 L N 5.565 126.772 121.223 -0.027 0.000 2.342 33 L HA 0.779 nan 4.340 nan 0.000 0.271 33 L C -0.316 176.511 176.870 -0.072 0.000 1.008 33 L CA -2.842 51.963 54.840 -0.057 0.000 0.818 33 L CB 2.398 44.411 42.059 -0.077 0.000 1.296 33 L HN 1.120 9.227 8.230 -0.026 0.107 0.427 34 E N 2.472 122.613 120.200 -0.097 0.000 2.425 34 E HA -0.203 nan 4.350 nan 0.000 0.258 34 E C -0.738 175.801 176.600 -0.102 0.000 1.151 34 E CA 0.383 56.721 56.400 -0.103 0.000 0.958 34 E CB 0.542 30.160 29.700 -0.138 0.000 0.968 34 E HN 0.672 9.424 8.360 -0.116 -0.461 0.451 35 E N 0.085 120.228 120.200 -0.094 0.000 2.414 35 E HA -0.170 nan 4.350 nan 0.000 0.263 35 E C -1.626 174.916 176.600 -0.096 0.000 1.000 35 E CA 1.589 57.932 56.400 -0.096 0.000 0.914 35 E CB 0.432 30.082 29.700 -0.084 0.000 0.948 35 E HN 0.187 8.494 8.360 -0.088 0.000 0.444 36 M N -1.652 117.885 119.600 -0.104 0.000 2.732 36 M HA 0.236 nan 4.480 nan 0.000 0.272 36 M C -1.568 174.670 176.300 -0.102 0.000 1.203 36 M CA -1.309 53.931 55.300 -0.100 0.000 0.841 36 M CB 3.892 36.423 32.600 -0.115 0.000 1.685 36 M HN -0.505 7.716 8.290 -0.115 0.000 0.492 37 S N 0.746 116.399 115.700 -0.080 0.000 2.430 37 S HA 0.244 nan 4.470 nan 0.000 0.289 37 S C -0.766 173.778 174.600 -0.092 0.000 1.143 37 S CA -0.126 58.038 58.200 -0.058 0.000 1.067 37 S CB 0.282 63.468 63.200 -0.024 0.000 0.964 37 S HN 0.126 8.392 8.310 -0.072 0.000 0.485 38 L N 4.950 126.099 121.223 -0.123 0.000 2.341 38 L HA 0.513 nan 4.340 nan 0.000 0.267 38 L C -1.891 174.984 176.870 0.007 0.000 1.009 38 L CA -3.121 51.602 54.840 -0.195 0.000 0.819 38 L CB 1.543 43.227 42.059 -0.624 0.000 1.323 38 L HN 0.248 8.439 8.230 -0.065 0.000 0.425 39 P HA 0.204 nan 4.420 nan 0.000 0.287 39 P C -1.359 176.111 177.300 0.284 0.000 1.296 39 P CA -0.427 62.764 63.100 0.151 0.000 0.811 39 P CB 1.089 32.837 31.700 0.081 0.000 1.211 40 G N -1.546 107.393 108.800 0.231 0.000 2.582 40 G HA2 -0.296 nan 3.960 nan 0.000 0.222 40 G HA3 -0.296 nan 3.960 nan 0.000 0.222 40 G C -1.750 173.277 174.900 0.212 0.000 1.311 40 G CA -0.535 44.700 45.100 0.225 0.000 0.915 40 G HN 0.061 8.462 8.290 0.186 0.000 0.528 41 R N -0.705 119.845 120.500 0.084 0.000 3.018 41 R HA 0.423 nan 4.340 nan 0.000 0.243 41 R C -1.738 174.449 176.300 -0.190 0.000 1.315 41 R CA -1.504 54.559 56.100 -0.061 0.000 1.039 41 R CB 2.265 32.446 30.300 -0.198 0.000 1.315 41 R HN 0.148 8.461 8.270 0.072 0.000 0.492 42 W N -3.480 117.584 121.300 -0.393 0.000 3.042 42 W HA 0.407 nan 4.660 nan 0.000 0.342 42 W C -1.803 174.552 176.519 -0.273 0.000 1.240 42 W CA -1.282 55.726 57.345 -0.562 0.000 1.166 42 W CB 1.924 30.825 29.460 -0.931 0.000 1.469 42 W HN -0.211 7.530 8.180 -0.731 0.000 0.579 43 K N -0.470 120.069 120.400 0.232 0.000 2.259 43 K HA 0.532 nan 4.320 nan 0.000 0.252 43 K C -2.319 174.528 176.600 0.412 0.000 0.936 43 K CA -3.170 53.245 56.287 0.213 0.000 0.810 43 K CB 2.036 34.577 32.500 0.068 0.000 1.143 43 K HN 0.363 8.712 8.250 0.164 0.000 0.427 44 P HA 0.256 nan 4.420 nan 0.000 0.276 44 P C -1.274 176.120 177.300 0.158 0.000 1.235 44 P CA -0.543 62.755 63.100 0.330 0.000 0.772 44 P CB 0.362 32.256 31.700 0.323 0.000 0.871 45 K N 3.255 123.722 120.400 0.111 0.000 2.522 45 K HA 0.388 nan 4.320 nan 0.000 0.275 45 K C -2.263 174.381 176.600 0.073 0.000 1.006 45 K CA -1.256 55.077 56.287 0.077 0.000 0.890 45 K CB 4.594 37.135 32.500 0.069 0.000 1.475 45 K HN 0.920 9.125 8.250 0.094 0.101 0.441 46 M N 2.938 122.576 119.600 0.065 0.000 2.271 46 M HA 0.676 nan 4.480 nan 0.000 0.285 46 M C -1.780 174.567 176.300 0.078 0.000 1.059 46 M CA -0.894 54.460 55.300 0.090 0.000 0.940 46 M CB 2.416 35.061 32.600 0.074 0.000 1.636 46 M HN -0.059 8.261 8.290 0.049 0.000 0.460 47 I N 1.097 121.731 120.570 0.106 0.000 2.740 47 I HA 0.697 nan 4.170 nan 0.000 0.303 47 I C -1.668 174.529 176.117 0.133 0.000 1.044 47 I CA -2.111 59.242 61.300 0.087 0.000 1.064 47 I CB 3.864 41.902 38.000 0.064 0.000 1.249 47 I HN 0.948 9.135 8.210 0.136 0.105 0.433 48 G N 0.721 109.583 108.800 0.103 0.000 2.417 48 G HA2 0.785 nan 3.960 nan 0.000 0.334 48 G HA3 0.785 nan 3.960 nan 0.000 0.334 48 G C -1.063 173.885 174.900 0.080 0.000 1.150 48 G CA -0.966 44.208 45.100 0.124 0.000 0.923 48 G HN 0.015 8.347 8.290 0.069 0.000 0.485 49 G N -0.194 108.652 108.800 0.077 0.000 2.749 49 G HA2 0.422 nan 3.960 nan 0.000 0.300 49 G HA3 0.422 nan 3.960 nan 0.000 0.300 49 G C -1.031 173.893 174.900 0.039 0.000 1.352 49 G CA -0.845 44.283 45.100 0.046 0.000 0.789 49 G HN 0.064 8.313 8.290 0.099 0.100 0.509 50 I N 0.738 121.322 120.570 0.023 0.000 2.638 50 I HA -0.016 nan 4.170 nan 0.000 0.286 50 I C 1.211 177.335 176.117 0.012 0.000 1.088 50 I CA 1.299 62.609 61.300 0.016 0.000 1.397 50 I CB 0.146 38.149 38.000 0.005 0.000 1.414 50 I HN 0.192 8.413 8.210 0.018 0.000 0.566 51 G N 5.391 114.197 108.800 0.010 0.000 2.454 51 G HA2 -0.252 nan 3.960 nan 0.000 0.225 51 G HA3 -0.252 nan 3.960 nan 0.000 0.225 51 G C -0.818 174.082 174.900 0.001 0.000 1.138 51 G CA -0.491 44.607 45.100 -0.003 0.000 0.667 51 G HN 0.648 8.947 8.290 0.014 0.000 0.512 52 G N -0.781 108.039 108.800 0.032 0.000 2.288 52 G HA2 -0.081 nan 3.960 nan 0.000 0.227 52 G HA3 -0.081 nan 3.960 nan 0.000 0.227 52 G C -2.972 172.009 174.900 0.134 0.000 1.339 52 G CA -0.458 44.692 45.100 0.082 0.000 1.057 52 G HN -0.897 7.350 8.290 0.039 0.066 0.470 53 F N -1.185 118.767 119.950 0.002 0.000 2.577 53 F HA 0.968 nan 4.527 nan 0.000 0.318 53 F C -1.342 174.459 175.800 0.002 0.000 1.065 53 F CA -2.589 55.413 58.000 0.003 0.000 0.929 53 F CB 2.911 41.913 39.000 0.004 0.000 1.237 53 F HN -0.142 7.898 8.300 -0.434 0.000 0.468 54 I N -3.340 117.325 120.570 0.158 0.000 2.785 54 I HA 0.459 nan 4.170 nan 0.000 0.302 54 I C -1.678 174.527 176.117 0.148 0.000 1.069 54 I CA -1.559 59.778 61.300 0.061 0.000 1.045 54 I CB 4.265 42.265 38.000 0.001 0.000 1.236 54 I HN 1.083 9.315 8.210 0.219 0.109 0.429 55 K N 5.081 125.545 120.400 0.106 0.000 2.312 55 K HA 0.281 nan 4.320 nan 0.000 0.287 55 K C -0.959 175.652 176.600 0.020 0.000 1.062 55 K CA -0.074 56.266 56.287 0.088 0.000 0.934 55 K CB -0.305 32.246 32.500 0.084 0.000 1.027 55 K HN 0.058 8.336 8.250 0.046 0.000 0.478 56 V N -0.156 119.766 119.914 0.013 0.000 3.158 56 V HA 0.807 nan 4.120 nan 0.000 0.315 56 V C -1.462 174.589 176.094 -0.072 0.000 1.148 56 V CA -3.518 58.760 62.300 -0.037 0.000 1.042 56 V CB 3.713 35.535 31.823 -0.002 0.000 1.101 56 V HN 0.888 8.982 8.190 0.040 0.120 0.448 57 R N -2.661 117.744 120.500 -0.158 0.000 2.637 57 R HA 0.788 nan 4.340 nan 0.000 0.291 57 R C -2.064 174.239 176.300 0.006 0.000 0.963 57 R CA -2.491 53.500 56.100 -0.182 0.000 0.901 57 R CB 2.674 32.472 30.300 -0.836 0.000 1.160 57 R HN 0.339 8.526 8.270 -0.138 0.000 0.457 58 Q N 2.847 122.687 119.800 0.068 0.000 2.271 58 Q HA 0.568 nan 4.340 nan 0.000 0.258 58 Q C -1.917 174.116 176.000 0.056 0.000 0.936 58 Q CA -1.210 54.662 55.803 0.115 0.000 0.909 58 Q CB 3.129 31.922 28.738 0.091 0.000 1.253 58 Q HN 0.816 9.039 8.270 0.118 0.118 0.440 59 Y N 5.395 125.750 120.300 0.091 0.000 2.409 59 Y HA 0.303 nan 4.550 nan 0.000 0.343 59 Y C -1.612 174.327 175.900 0.066 0.000 0.973 59 Y CA -1.171 56.989 58.100 0.099 0.000 1.064 59 Y CB 2.686 41.190 38.460 0.074 0.000 1.207 59 Y HN 0.521 9.033 8.280 0.385 0.000 0.452 60 D N 0.527 121.043 120.400 0.193 0.000 2.392 60 D HA 0.126 nan 4.640 nan 0.000 0.246 60 D C -0.496 175.875 176.300 0.118 0.000 1.013 60 D CA -1.279 52.796 54.000 0.125 0.000 0.993 60 D CB 1.525 42.373 40.800 0.079 0.000 1.219 60 D HN 0.265 8.746 8.370 0.185 0.000 0.538 61 Q N -3.472 116.379 119.800 0.083 0.000 2.435 61 Q HA -0.486 nan 4.340 nan 0.000 0.312 61 Q C -1.007 175.037 176.000 0.073 0.000 1.333 61 Q CA 1.218 57.061 55.803 0.068 0.000 0.883 61 Q CB -1.319 27.453 28.738 0.057 0.000 1.170 61 Q HN 0.474 8.788 8.270 0.073 0.000 0.443 62 I N -3.309 117.306 120.570 0.075 0.000 2.440 62 I HA 0.177 nan 4.170 nan 0.000 0.294 62 I C -1.842 174.292 176.117 0.030 0.000 0.995 62 I CA -1.082 60.247 61.300 0.049 0.000 1.306 62 I CB 1.986 40.004 38.000 0.030 0.000 1.407 62 I HN -0.166 7.979 8.210 0.077 0.110 0.501 63 L N 7.337 128.572 121.223 0.020 0.000 2.290 63 L HA 0.515 nan 4.340 nan 0.000 0.284 63 L C -1.933 174.942 176.870 0.008 0.000 1.078 63 L CA 0.001 54.851 54.840 0.017 0.000 0.815 63 L CB 0.677 42.745 42.059 0.016 0.000 1.162 63 L HN 0.158 8.398 8.230 0.015 0.000 0.435 64 I N 5.636 126.214 120.570 0.014 0.000 2.569 64 I HA 0.697 nan 4.170 nan 0.000 0.296 64 I C -2.562 173.569 176.117 0.022 0.000 1.028 64 I CA -2.216 59.090 61.300 0.009 0.000 1.082 64 I CB 3.904 41.905 38.000 0.001 0.000 1.264 64 I HN 0.871 9.094 8.210 0.022 0.000 0.429 65 E N 7.058 127.270 120.200 0.021 0.000 2.133 65 E HA 0.628 nan 4.350 nan 0.000 0.274 65 E C -1.261 175.358 176.600 0.032 0.000 0.930 65 E CA -1.449 54.974 56.400 0.039 0.000 0.770 65 E CB 2.154 31.876 29.700 0.036 0.000 1.104 65 E HN 0.258 8.623 8.360 0.010 0.000 0.403 66 I N 3.768 124.360 120.570 0.037 0.000 2.410 66 I HA 0.432 nan 4.170 nan 0.000 0.286 66 I C 0.048 176.134 176.117 -0.052 0.000 1.009 66 I CA -1.050 60.242 61.300 -0.013 0.000 1.111 66 I CB 1.138 39.114 38.000 -0.040 0.000 1.262 66 I HN 0.814 8.964 8.210 0.076 0.105 0.443 67 C N 8.692 127.968 119.300 -0.040 0.000 0.168 67 C HA -0.330 nan 4.460 nan 0.000 0.017 67 C C 1.826 176.893 174.990 0.129 0.000 0.171 67 C CA 2.029 61.050 59.018 0.004 0.000 0.499 67 C CB -1.122 26.566 27.740 -0.086 0.000 3.212 67 C HN 0.682 8.899 8.230 -0.022 0.000 1.118 68 G N 1.045 110.014 108.800 0.283 0.000 3.061 68 G HA2 -0.069 nan 3.960 nan 0.000 0.208 68 G HA3 -0.069 nan 3.960 nan 0.000 0.208 68 G C -1.233 173.795 174.900 0.214 0.000 1.175 68 G CA 0.307 45.536 45.100 0.215 0.000 0.812 68 G HN 0.319 8.828 8.290 0.365 0.000 0.523 69 H N 0.940 120.015 119.070 0.008 0.000 2.488 69 H HA 0.122 nan 4.556 nan 0.000 0.322 69 H C -0.851 174.482 175.328 0.008 0.000 1.078 69 H CA -1.180 54.873 56.048 0.009 0.000 1.260 69 H CB 1.755 31.523 29.762 0.010 0.000 1.425 69 H HN -0.436 7.833 8.280 0.339 0.214 0.471 70 K N 4.063 124.525 120.400 0.105 0.000 2.144 70 K HA 0.517 nan 4.320 nan 0.000 0.270 70 K C -1.412 175.229 176.600 0.068 0.000 1.005 70 K CA -0.325 56.003 56.287 0.068 0.000 0.932 70 K CB 1.353 33.875 32.500 0.036 0.000 1.021 70 K HN 0.479 8.765 8.250 0.060 0.000 0.462 71 A N 2.735 125.587 122.820 0.053 0.000 2.594 71 A HA 0.588 nan 4.320 nan 0.000 0.295 71 A C -2.514 175.091 177.584 0.036 0.000 1.071 71 A CA -0.823 51.242 52.037 0.046 0.000 0.685 71 A CB 3.823 22.853 19.000 0.051 0.000 1.285 71 A HN 0.761 8.939 8.150 0.046 0.000 0.405 72 I N 0.642 121.232 120.570 0.034 0.000 2.509 72 I HA 0.679 nan 4.170 nan 0.000 0.293 72 I C -0.718 175.421 176.117 0.037 0.000 1.020 72 I CA -1.583 59.737 61.300 0.033 0.000 1.088 72 I CB 3.358 41.377 38.000 0.032 0.000 1.267 72 I HN -0.225 8.228 8.210 0.034 -0.222 0.430 73 G N 5.678 114.503 108.800 0.041 0.000 2.428 73 G HA2 0.221 nan 3.960 nan 0.000 0.304 73 G HA3 0.221 nan 3.960 nan 0.000 0.304 73 G C -2.340 172.596 174.900 0.061 0.000 1.303 73 G CA 0.013 45.141 45.100 0.046 0.000 0.825 73 G HN 0.307 8.622 8.290 0.042 0.000 0.484 74 T N 2.870 117.462 114.554 0.063 0.000 2.870 74 T HA 0.288 nan 4.350 nan 0.000 0.300 74 T C -0.504 174.242 174.700 0.076 0.000 0.989 74 T CA 1.557 63.706 62.100 0.082 0.000 1.139 74 T CB -0.141 68.768 68.868 0.069 0.000 0.920 74 T HN 0.238 8.510 8.240 0.053 0.000 0.537 75 V N 2.758 122.732 119.914 0.101 0.000 2.604 75 V HA 0.939 nan 4.120 nan 0.000 0.305 75 V C -1.737 174.424 176.094 0.111 0.000 1.043 75 V CA -2.466 59.876 62.300 0.071 0.000 0.888 75 V CB 2.599 34.432 31.823 0.017 0.000 0.995 75 V HN 0.706 8.988 8.190 0.153 0.000 0.429 76 L N 6.194 127.460 121.223 0.071 0.000 2.289 76 L HA 0.750 nan 4.340 nan 0.000 0.285 76 L C -1.094 175.794 176.870 0.031 0.000 1.049 76 L CA -1.361 53.523 54.840 0.073 0.000 0.804 76 L CB 0.938 43.025 42.059 0.046 0.000 1.195 76 L HN 0.747 8.895 8.230 0.044 0.108 0.428 77 V N 3.072 123.003 119.914 0.028 0.000 2.581 77 V HA 0.802 nan 4.120 nan 0.000 0.303 77 V C -1.039 175.015 176.094 -0.066 0.000 1.041 77 V CA -1.780 60.496 62.300 -0.041 0.000 0.907 77 V CB 2.026 33.808 31.823 -0.068 0.000 0.994 77 V HN 0.560 8.791 8.190 0.069 0.000 0.442 78 G N 2.651 111.408 108.800 -0.072 0.000 2.344 78 G HA2 0.206 nan 3.960 nan 0.000 0.282 78 G HA3 0.206 nan 3.960 nan 0.000 0.282 78 G C -3.678 171.186 174.900 -0.059 0.000 1.281 78 G CA 1.172 46.229 45.100 -0.072 0.000 0.877 78 G HN 0.854 9.103 8.290 -0.069 0.000 0.494 79 P HA 0.125 nan 4.420 nan 0.000 0.228 79 P C -1.580 175.701 177.300 -0.031 0.000 1.748 79 P CA -0.574 62.500 63.100 -0.045 0.000 0.909 79 P CB -1.296 30.376 31.700 -0.046 0.000 1.882 80 T N 2.118 116.656 114.554 -0.027 0.000 2.909 80 T HA 0.360 nan 4.350 nan 0.000 0.289 80 T C -0.688 174.007 174.700 -0.007 0.000 1.005 80 T CA -3.227 58.871 62.100 -0.004 0.000 1.084 80 T CB 0.974 69.847 68.868 0.010 0.000 0.975 80 T HN -0.367 7.788 8.240 -0.040 0.060 0.509 81 P HA -0.045 nan 4.420 nan 0.000 0.223 81 P C -1.287 176.058 177.300 0.075 0.000 1.151 81 P CA 0.952 64.083 63.100 0.052 0.000 0.787 81 P CB 0.496 32.251 31.700 0.092 0.000 0.788 82 F N -1.406 118.531 119.950 -0.022 0.000 2.596 82 F HA 0.053 nan 4.527 nan 0.000 0.311 82 F C -2.482 173.305 175.800 -0.022 0.000 1.116 82 F CA -0.692 57.295 58.000 -0.021 0.000 0.957 82 F CB 3.642 42.630 39.000 -0.019 0.000 1.250 82 F HN -0.858 7.503 8.300 0.149 0.028 0.444 83 N N 3.882 122.510 118.700 -0.120 0.000 2.483 83 N HA 0.182 nan 4.740 nan 0.000 0.264 83 N C -1.682 173.934 175.510 0.176 0.000 1.197 83 N CA 0.666 53.719 53.050 0.006 0.000 0.927 83 N CB 0.351 38.792 38.487 -0.077 0.000 1.065 83 N HN 0.406 8.403 8.380 -0.639 0.000 0.461 84 V N 5.039 125.015 119.914 0.102 0.000 2.531 84 V HA 0.623 nan 4.120 nan 0.000 0.301 84 V C -1.255 174.869 176.094 0.051 0.000 1.034 84 V CA -1.024 61.332 62.300 0.092 0.000 0.865 84 V CB 3.058 34.926 31.823 0.075 0.000 0.995 84 V HN 0.776 9.000 8.190 0.056 0.000 0.424 85 I N 7.297 127.892 120.570 0.042 0.000 2.304 85 I HA 0.509 nan 4.170 nan 0.000 0.291 85 I C -0.761 175.367 176.117 0.018 0.000 1.018 85 I CA -2.344 58.971 61.300 0.024 0.000 1.260 85 I CB -0.657 37.352 38.000 0.015 0.000 1.390 85 I HN 0.973 9.211 8.210 0.047 0.000 0.475 86 G N 4.944 113.755 108.800 0.018 0.000 2.642 86 G HA2 0.595 nan 3.960 nan 0.000 0.291 86 G HA3 0.595 nan 3.960 nan 0.000 0.291 86 G C 0.374 175.283 174.900 0.015 0.000 1.345 86 G CA -1.661 43.449 45.100 0.016 0.000 1.043 86 G HN 0.295 8.597 8.290 0.020 0.000 0.528 87 R N 0.301 120.809 120.500 0.015 0.000 2.127 87 R HA -0.487 nan 4.340 nan 0.000 0.238 87 R C 2.613 178.924 176.300 0.019 0.000 1.134 87 R CA 4.166 60.275 56.100 0.016 0.000 0.975 87 R CB -0.131 30.178 30.300 0.015 0.000 0.865 87 R HN 0.741 8.916 8.270 0.014 0.103 0.447 88 N N -0.170 118.543 118.700 0.021 0.000 2.149 88 N HA -0.283 nan 4.740 nan 0.000 0.188 88 N C 1.732 177.257 175.510 0.025 0.000 1.019 88 N CA 3.096 56.161 53.050 0.024 0.000 0.857 88 N CB -0.588 37.916 38.487 0.027 0.000 0.997 88 N HN 0.050 8.427 8.380 0.021 0.016 0.426 89 L N -1.278 119.959 121.223 0.023 0.000 2.354 89 L HA 0.104 nan 4.340 nan 0.000 0.212 89 L C 1.658 178.541 176.870 0.023 0.000 1.091 89 L CA 0.926 55.780 54.840 0.024 0.000 0.828 89 L CB -0.310 41.762 42.059 0.021 0.000 0.973 89 L HN -0.573 7.660 8.230 0.021 0.010 0.461 90 L N -0.073 121.160 121.223 0.017 0.000 2.093 90 L HA -0.371 nan 4.340 nan 0.000 0.208 90 L C 1.830 178.713 176.870 0.022 0.000 1.085 90 L CA 3.530 58.378 54.840 0.013 0.000 0.755 90 L CB -0.838 41.226 42.059 0.009 0.000 0.904 90 L HN 0.092 8.256 8.230 0.016 0.075 0.435 91 T N -2.967 111.602 114.554 0.024 0.000 2.788 91 T HA -0.372 nan 4.350 nan 0.000 0.268 91 T C 2.995 177.716 174.700 0.036 0.000 1.044 91 T CA 3.720 65.836 62.100 0.028 0.000 1.139 91 T CB -0.707 68.175 68.868 0.025 0.000 0.867 91 T HN -0.112 8.142 8.240 0.023 0.000 0.454 92 Q N 1.950 121.773 119.800 0.039 0.000 2.230 92 Q HA -0.125 nan 4.340 nan 0.000 0.202 92 Q C 1.608 177.653 176.000 0.074 0.000 0.963 92 Q CA 2.502 58.334 55.803 0.048 0.000 0.866 92 Q CB 0.166 28.930 28.738 0.045 0.000 0.931 92 Q HN -0.034 8.152 8.270 0.034 0.104 0.452 93 I N -9.101 111.518 120.570 0.081 0.000 3.735 93 I HA 0.175 nan 4.170 nan 0.000 0.310 93 I C 0.038 176.235 176.117 0.134 0.000 1.270 93 I CA -0.458 60.933 61.300 0.151 0.000 1.207 93 I CB -0.217 37.832 38.000 0.082 0.000 1.013 93 I HN -0.647 7.596 8.210 0.055 0.000 0.452 94 G N -0.335 108.513 108.800 0.079 0.000 2.198 94 G HA2 -0.466 nan 3.960 nan 0.000 0.257 94 G HA3 -0.466 nan 3.960 nan 0.000 0.257 94 G C -0.654 174.276 174.900 0.050 0.000 1.042 94 G CA 0.205 45.343 45.100 0.064 0.000 0.791 94 G HN -0.529 7.603 8.290 0.064 0.196 0.502 95 C N -0.688 118.633 119.300 0.035 0.000 2.585 95 C HA 0.223 nan 4.460 nan 0.000 0.406 95 C C 0.398 175.403 174.990 0.025 0.000 1.312 95 C CA 0.589 59.620 59.018 0.022 0.000 1.924 95 C CB -0.516 27.227 27.740 0.005 0.000 2.578 95 C HN -0.131 8.120 8.230 0.033 0.000 0.580 96 T N 5.259 119.829 114.554 0.027 0.000 2.932 96 T HA 0.335 nan 4.350 nan 0.000 0.289 96 T C -1.414 173.310 174.700 0.039 0.000 1.039 96 T CA -0.757 61.362 62.100 0.032 0.000 1.024 96 T CB 1.490 70.376 68.868 0.029 0.000 1.090 96 T HN 0.291 8.547 8.240 0.027 0.000 0.496 97 L N -1.477 119.780 121.223 0.056 0.000 2.334 97 L HA 0.518 nan 4.340 nan 0.000 0.270 97 L C -1.024 175.920 176.870 0.124 0.000 1.018 97 L CA -0.742 54.149 54.840 0.086 0.000 0.811 97 L CB 1.542 43.650 42.059 0.082 0.000 1.271 97 L HN -0.099 8.166 8.230 0.058 0.000 0.443 98 N N 1.031 119.829 118.700 0.163 0.000 2.425 98 N HA 0.322 nan 4.740 nan 0.000 0.289 98 N C -1.749 173.902 175.510 0.236 0.000 1.074 98 N CA 0.126 53.244 53.050 0.114 0.000 0.905 98 N CB 2.084 40.601 38.487 0.051 0.000 1.586 98 N HN 0.184 8.659 8.380 0.157 0.000 0.490 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 8.132 8.300 -0.281 0.000 0.574