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 2q5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 Q N 1.149 120.956 119.800 0.012 0.000 2.293 2 Q HA 0.712 5.051 4.340 -0.001 0.000 0.261 2 Q C -1.092 174.913 176.000 0.009 0.000 0.960 2 Q CA -0.636 55.173 55.803 0.010 0.000 0.882 2 Q CB 0.998 29.748 28.738 0.021 0.000 1.275 2 Q HN 0.411 nan 8.270 nan 0.000 0.445 3 I N 4.031 124.599 120.570 -0.003 0.000 2.411 3 I HA 0.242 4.411 4.170 -0.001 0.000 0.284 3 I C 0.374 176.477 176.117 -0.023 0.000 1.012 3 I CA -0.785 60.512 61.300 -0.005 0.000 1.119 3 I CB 1.682 39.671 38.000 -0.019 0.000 1.261 3 I HN 0.712 nan 8.210 nan 0.000 0.448 4 T N 3.539 118.089 114.554 -0.006 0.000 2.766 4 T HA 0.420 4.770 4.350 -0.001 0.000 0.295 4 T C 0.458 175.069 174.700 -0.149 0.000 1.024 4 T CA -0.418 61.630 62.100 -0.086 0.000 1.018 4 T CB 1.279 70.165 68.868 0.029 0.000 1.002 4 T HN 0.496 nan 8.240 nan 0.000 0.532 5 L N -0.156 120.845 121.223 -0.370 0.000 3.110 5 L HA 0.332 4.671 4.340 -0.001 0.000 0.266 5 L C 1.020 177.723 176.870 -0.279 0.000 1.257 5 L CA -0.588 54.079 54.840 -0.287 0.000 1.038 5 L CB -0.186 41.700 42.059 -0.289 0.000 1.395 5 L HN 0.778 nan 8.230 nan 0.000 0.566 6 W N 1.658 122.949 121.300 -0.014 0.000 2.402 6 W HA -0.081 4.578 4.660 -0.002 0.000 0.286 6 W C 1.359 177.870 176.519 -0.014 0.000 1.221 6 W CA 0.323 57.660 57.345 -0.014 0.000 1.257 6 W CB 0.115 29.569 29.460 -0.010 0.000 1.120 6 W HN 0.126 nan 8.180 nan 0.000 0.551 7 K N -0.133 120.376 120.400 0.181 0.000 2.378 7 K HA 0.540 4.860 4.320 -0.001 0.000 0.244 7 K C -0.244 176.378 176.600 0.037 0.000 1.039 7 K CA -1.046 55.298 56.287 0.094 0.000 0.863 7 K CB 0.836 33.388 32.500 0.087 0.000 1.326 7 K HN -0.278 nan 8.250 nan 0.000 0.460 8 R N 1.307 121.819 120.500 0.021 0.000 2.538 8 R HA 0.067 4.406 4.340 -0.001 0.000 0.282 8 R C -1.922 174.377 176.300 -0.001 0.000 1.009 8 R CA -1.210 54.890 56.100 0.000 0.000 1.063 8 R CB -0.092 30.207 30.300 -0.002 0.000 0.945 8 R HN 0.476 nan 8.270 nan 0.000 0.414 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.722 176.570 177.300 -0.014 0.000 1.769 9 P CA 0.189 63.280 63.100 -0.015 0.000 1.102 9 P CB 0.104 31.787 31.700 -0.029 0.000 1.937 10 L N 3.248 124.467 121.223 -0.007 0.000 2.292 10 L HA 0.469 4.809 4.340 -0.001 0.000 0.284 10 L C 0.858 177.724 176.870 -0.008 0.000 1.065 10 L CA -0.721 54.115 54.840 -0.007 0.000 0.806 10 L CB 1.478 43.535 42.059 -0.003 0.000 1.175 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 V N -0.718 119.189 119.914 -0.012 0.000 3.130 11 V HA 0.584 4.703 4.120 -0.001 0.000 0.310 11 V C -0.122 175.966 176.094 -0.009 0.000 1.158 11 V CA -0.686 61.607 62.300 -0.012 0.000 1.029 11 V CB 1.891 33.701 31.823 -0.021 0.000 1.057 11 V HN 0.603 nan 8.190 nan 0.000 0.436 12 T N 3.870 118.421 114.554 -0.005 0.000 2.817 12 T HA 0.670 5.020 4.350 -0.001 0.000 0.293 12 T C -0.071 174.627 174.700 -0.003 0.000 0.964 12 T CA 0.239 62.337 62.100 -0.003 0.000 1.085 12 T CB 0.285 69.154 68.868 0.001 0.000 0.921 12 T HN 0.920 nan 8.240 nan 0.000 0.502 13 I N -0.880 119.688 120.570 -0.004 0.000 2.740 13 I HA 0.957 5.126 4.170 -0.001 0.000 0.303 13 I C -0.067 176.048 176.117 -0.004 0.000 1.044 13 I CA -1.456 59.843 61.300 -0.003 0.000 1.064 13 I CB 1.745 39.741 38.000 -0.007 0.000 1.249 13 I HN 0.537 nan 8.210 nan 0.000 0.433 14 R N 4.622 125.121 120.500 -0.000 0.000 2.561 14 R HA 0.888 5.227 4.340 -0.001 0.000 0.297 14 R C -1.393 174.903 176.300 -0.008 0.000 0.969 14 R CA -0.561 55.537 56.100 -0.004 0.000 0.879 14 R CB 1.401 31.703 30.300 0.002 0.000 1.178 14 R HN 0.981 nan 8.270 nan 0.000 0.445 15 I N 0.868 121.428 120.570 -0.016 0.000 2.548 15 I HA 0.597 4.766 4.170 -0.001 0.000 0.287 15 I C 0.843 176.943 176.117 -0.027 0.000 1.103 15 I CA 0.004 61.290 61.300 -0.023 0.000 1.049 15 I CB 2.048 40.027 38.000 -0.036 0.000 1.232 15 I HN 1.174 nan 8.210 nan 0.000 0.429 16 G N 5.100 113.887 108.800 -0.022 0.000 2.424 16 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.294 16 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.294 16 G C 1.044 175.932 174.900 -0.020 0.000 0.939 16 G CA 0.692 45.779 45.100 -0.021 0.000 1.143 16 G HN 2.156 nan 8.290 nan 0.000 0.507 17 G N -1.792 106.999 108.800 -0.015 0.000 2.217 17 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.246 17 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.246 17 G C 0.298 175.188 174.900 -0.015 0.000 0.990 17 G CA 0.793 45.885 45.100 -0.013 0.000 0.627 17 G HN 1.022 nan 8.290 nan 0.000 0.522 18 Q N 0.174 119.962 119.800 -0.020 0.000 2.271 18 Q HA 0.718 5.058 4.340 -0.001 0.000 0.258 18 Q C 0.305 176.294 176.000 -0.018 0.000 0.936 18 Q CA 0.289 56.078 55.803 -0.022 0.000 0.909 18 Q CB 1.507 30.226 28.738 -0.032 0.000 1.253 18 Q HN 1.180 nan 8.270 nan 0.000 0.440 19 L N 1.504 122.719 121.223 -0.015 0.000 2.317 19 L HA 0.713 5.053 4.340 -0.001 0.000 0.281 19 L C -0.049 176.813 176.870 -0.014 0.000 1.024 19 L CA -0.560 54.273 54.840 -0.011 0.000 0.810 19 L CB 0.806 42.861 42.059 -0.007 0.000 1.240 19 L HN 0.552 nan 8.230 nan 0.000 0.427 20 K N 1.194 121.586 120.400 -0.013 0.000 2.480 20 K HA 0.585 4.905 4.320 -0.001 0.000 0.258 20 K C -1.161 175.433 176.600 -0.011 0.000 0.990 20 K CA -0.749 55.529 56.287 -0.014 0.000 0.857 20 K CB 2.910 35.398 32.500 -0.019 0.000 1.384 20 K HN 0.917 nan 8.250 nan 0.000 0.446 21 E N 1.285 121.478 120.200 -0.011 0.000 2.146 21 E HA 0.515 4.865 4.350 -0.001 0.000 0.282 21 E C -1.620 174.973 176.600 -0.011 0.000 0.989 21 E CA -0.560 55.834 56.400 -0.009 0.000 0.799 21 E CB 1.290 30.985 29.700 -0.008 0.000 1.088 21 E HN 0.618 nan 8.360 nan 0.000 0.397 22 A N 4.364 127.177 122.820 -0.012 0.000 2.475 22 A HA 0.461 4.781 4.320 -0.001 0.000 0.301 22 A C -1.506 176.069 177.584 -0.015 0.000 1.059 22 A CA -0.819 51.209 52.037 -0.014 0.000 0.710 22 A CB 1.368 20.359 19.000 -0.014 0.000 1.288 22 A HN 0.629 nan 8.150 nan 0.000 0.408 23 L N 2.030 123.243 121.223 -0.016 0.000 2.313 23 L HA 0.394 4.734 4.340 -0.001 0.000 0.282 23 L C -0.384 176.474 176.870 -0.021 0.000 1.092 23 L CA -0.051 54.778 54.840 -0.018 0.000 0.831 23 L CB 0.299 42.347 42.059 -0.019 0.000 1.159 23 L HN 0.584 nan 8.230 nan 0.000 0.442 24 L N 5.289 126.497 121.223 -0.025 0.000 2.485 24 L HA 0.185 4.524 4.340 -0.001 0.000 0.279 24 L C -0.297 176.556 176.870 -0.028 0.000 1.124 24 L CA 0.123 54.947 54.840 -0.028 0.000 0.888 24 L CB -0.012 42.027 42.059 -0.034 0.000 1.217 24 L HN 0.588 nan 8.230 nan 0.000 0.464 25 D N 1.914 122.299 120.400 -0.024 0.000 2.420 25 D HA 0.101 4.740 4.640 -0.001 0.000 0.255 25 D C 1.205 177.492 176.300 -0.022 0.000 1.185 25 D CA -0.394 53.591 54.000 -0.025 0.000 0.904 25 D CB 1.343 42.129 40.800 -0.024 0.000 1.102 25 D HN 0.546 nan 8.370 nan 0.000 0.534 26 T N -0.340 114.200 114.554 -0.024 0.000 3.007 26 T HA -0.007 4.342 4.350 -0.001 0.000 0.270 26 T C 1.749 176.438 174.700 -0.018 0.000 1.107 26 T CA 0.792 62.882 62.100 -0.018 0.000 1.118 26 T CB 0.019 68.877 68.868 -0.016 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.716 109.501 108.800 -0.024 0.000 2.920 27 G HA2 0.478 4.437 3.960 -0.001 0.000 0.208 27 G HA3 0.478 4.437 3.960 -0.001 0.000 0.208 27 G C 0.452 175.337 174.900 -0.025 0.000 1.159 27 G CA 0.048 45.132 45.100 -0.026 0.000 0.784 27 G HN 0.828 nan 8.290 nan 0.000 0.535 28 A N 0.454 123.262 122.820 -0.021 0.000 2.276 28 A HA 0.534 4.853 4.320 -0.001 0.000 0.316 28 A C 0.683 178.262 177.584 -0.008 0.000 1.229 28 A CA -0.493 51.533 52.037 -0.018 0.000 0.851 28 A CB 0.885 19.875 19.000 -0.017 0.000 1.165 28 A HN 0.046 nan 8.150 nan 0.000 0.513 29 D N 0.942 121.339 120.400 -0.004 0.000 2.144 29 D HA -0.040 4.600 4.640 -0.001 0.000 0.200 29 D C 0.146 176.453 176.300 0.011 0.000 0.978 29 D CA 1.577 55.580 54.000 0.005 0.000 0.833 29 D CB 0.304 41.111 40.800 0.011 0.000 0.961 29 D HN 0.624 nan 8.370 nan 0.000 0.470 30 D N -1.047 119.360 120.400 0.012 0.000 2.614 30 D HA 0.277 4.917 4.640 -0.001 0.000 0.264 30 D C -0.631 175.678 176.300 0.015 0.000 1.092 30 D CA -0.360 53.652 54.000 0.019 0.000 1.071 30 D CB 2.081 42.899 40.800 0.030 0.000 1.443 30 D HN -0.259 nan 8.370 nan 0.000 0.528 31 T N 0.529 115.096 114.554 0.021 0.000 2.767 31 T HA 0.440 4.789 4.350 -0.001 0.000 0.284 31 T C -0.613 174.100 174.700 0.021 0.000 0.973 31 T CA -0.447 61.663 62.100 0.016 0.000 0.996 31 T CB 1.252 70.131 68.868 0.018 0.000 0.927 31 T HN 0.084 nan 8.240 nan 0.000 0.456 32 V N 6.115 126.035 119.914 0.010 0.000 2.638 32 V HA 0.691 4.810 4.120 -0.001 0.000 0.306 32 V C -1.434 174.659 176.094 -0.002 0.000 1.052 32 V CA -0.806 61.500 62.300 0.010 0.000 0.885 32 V CB 1.318 33.146 31.823 0.009 0.000 0.999 32 V HN 0.764 nan 8.190 nan 0.000 0.424 33 L N 5.556 126.776 121.223 -0.006 0.000 2.354 33 L HA 0.673 5.012 4.340 -0.001 0.000 0.269 33 L C -0.029 176.827 176.870 -0.024 0.000 1.005 33 L CA -0.787 54.041 54.840 -0.019 0.000 0.819 33 L CB 2.094 44.135 42.059 -0.030 0.000 1.311 33 L HN 0.805 nan 8.230 nan 0.000 0.423 34 E N 0.815 120.999 120.200 -0.027 0.000 2.314 34 E HA 0.214 4.564 4.350 -0.001 0.000 0.262 34 E C -0.816 175.759 176.600 -0.041 0.000 1.093 34 E CA -0.732 55.650 56.400 -0.030 0.000 0.908 34 E CB 0.760 30.446 29.700 -0.024 0.000 1.091 34 E HN 0.515 nan 8.360 nan 0.000 0.425 35 E N 0.944 121.118 120.200 -0.044 0.000 2.359 35 E HA -0.226 4.124 4.350 -0.001 0.000 0.157 35 E C -0.808 175.755 176.600 -0.062 0.000 1.718 35 E CA 1.080 57.451 56.400 -0.049 0.000 0.620 35 E CB -1.195 28.483 29.700 -0.036 0.000 1.057 35 E HN 0.537 nan 8.360 nan 0.000 0.322 36 M N -0.536 119.012 119.600 -0.086 0.000 2.325 36 M HA 0.383 4.863 4.480 -0.001 0.000 0.285 36 M C -1.121 175.085 176.300 -0.156 0.000 1.119 36 M CA -0.959 54.275 55.300 -0.110 0.000 0.959 36 M CB 1.556 34.086 32.600 -0.117 0.000 1.737 36 M HN -0.213 nan 8.290 nan 0.000 0.486 37 N N 3.690 122.316 118.700 -0.123 0.000 2.895 37 N HA 0.420 5.160 4.740 -0.001 0.000 0.277 37 N C -0.798 174.614 175.510 -0.164 0.000 1.185 37 N CA 0.002 52.986 53.050 -0.109 0.000 1.106 37 N CB -0.116 38.344 38.487 -0.044 0.000 1.422 37 N HN 0.605 nan 8.380 nan 0.000 0.521 38 L N 1.682 122.678 121.223 -0.379 0.000 2.452 38 L HA 0.313 4.653 4.340 -0.001 0.000 0.267 38 L C -1.480 175.294 176.870 -0.161 0.000 1.188 38 L CA -1.424 53.144 54.840 -0.453 0.000 0.821 38 L CB 0.057 41.490 42.059 -1.044 0.000 1.102 38 L HN 0.214 nan 8.230 nan 0.000 0.470 39 P HA 0.458 nan 4.420 nan 0.000 0.279 39 P C -0.130 177.306 177.300 0.227 0.000 1.252 39 P CA 0.045 63.204 63.100 0.098 0.000 0.811 39 P CB 1.550 33.282 31.700 0.053 0.000 1.035 40 G N -1.273 107.671 108.800 0.240 0.000 2.631 40 G HA2 0.294 4.253 3.960 -0.001 0.000 0.504 40 G HA3 0.294 4.253 3.960 -0.001 0.000 0.504 40 G C -0.366 174.692 174.900 0.265 0.000 1.306 40 G CA -0.302 44.931 45.100 0.223 0.000 0.897 40 G HN 0.672 nan 8.290 nan 0.000 0.520 41 K N -0.203 120.272 120.400 0.126 0.000 2.319 41 K HA 0.621 4.940 4.320 -0.001 0.000 0.265 41 K C 0.530 177.127 176.600 -0.006 0.000 1.000 41 K CA 1.050 57.329 56.287 -0.012 0.000 0.943 41 K CB 0.347 32.805 32.500 -0.069 0.000 0.950 41 K HN 1.951 nan 8.250 nan 0.000 0.485 42 W N -0.273 120.875 121.300 -0.253 0.000 3.075 42 W HA 0.630 5.290 4.660 0.000 0.000 0.334 42 W C -0.978 175.388 176.519 -0.254 0.000 1.243 42 W CA -1.070 56.002 57.345 -0.456 0.000 1.170 42 W CB 0.910 29.763 29.460 -1.012 0.000 1.452 42 W HN 0.741 nan 8.180 nan 0.000 0.572 43 K N 0.743 121.208 120.400 0.109 0.000 2.426 43 K HA 0.648 4.967 4.320 -0.001 0.000 0.251 43 K C -2.980 173.798 176.600 0.296 0.000 0.941 43 K CA -1.941 54.387 56.287 0.068 0.000 0.808 43 K CB 2.438 34.923 32.500 -0.025 0.000 1.265 43 K HN -0.097 nan 8.250 nan 0.000 0.432 44 P HA 0.106 nan 4.420 nan 0.000 0.271 44 P C -1.284 176.089 177.300 0.120 0.000 1.218 44 P CA -0.318 62.928 63.100 0.244 0.000 0.780 44 P CB 0.641 32.464 31.700 0.205 0.000 0.901 45 K N 1.588 122.046 120.400 0.096 0.000 2.568 45 K HA 0.546 4.865 4.320 -0.001 0.000 0.273 45 K C -1.460 175.188 176.600 0.080 0.000 0.951 45 K CA -0.698 55.634 56.287 0.075 0.000 0.854 45 K CB 1.273 33.818 32.500 0.076 0.000 1.424 45 K HN 0.258 nan 8.250 nan 0.000 0.427 46 M N 4.942 124.597 119.600 0.090 0.000 2.311 46 M HA 0.432 4.911 4.480 -0.001 0.000 0.325 46 M C -0.333 176.146 176.300 0.298 0.000 1.061 46 M CA -0.737 54.660 55.300 0.163 0.000 0.957 46 M CB 0.888 33.514 32.600 0.043 0.000 1.646 46 M HN 0.610 nan 8.290 nan 0.000 0.434 47 I N -0.507 120.248 120.570 0.308 0.000 2.569 47 I HA 0.928 5.098 4.170 -0.001 0.000 0.296 47 I C 0.135 176.234 176.117 -0.031 0.000 1.028 47 I CA -0.866 60.549 61.300 0.191 0.000 1.082 47 I CB 2.165 40.205 38.000 0.066 0.000 1.264 47 I HN 0.653 nan 8.210 nan 0.000 0.429 48 G N 2.861 111.418 108.800 -0.405 0.000 2.348 48 G HA2 0.652 4.611 3.960 -0.001 0.000 0.312 48 G HA3 0.652 4.611 3.960 -0.001 0.000 0.312 48 G C -0.300 174.347 174.900 -0.422 0.000 1.126 48 G CA -0.425 44.112 45.100 -0.939 0.000 0.865 48 G HN 1.057 nan 8.290 nan 0.000 0.474 49 G N 0.422 109.008 108.800 -0.356 0.000 3.209 49 G HA2 0.420 4.379 3.960 -0.001 0.000 0.236 49 G HA3 0.420 4.379 3.960 -0.001 0.000 0.236 49 G C 0.755 175.552 174.900 -0.170 0.000 1.329 49 G CA -0.611 44.373 45.100 -0.194 0.000 1.015 49 G HN 0.588 nan 8.290 nan 0.000 0.571 50 I N -0.097 120.409 120.570 -0.107 0.000 2.493 50 I HA 0.086 4.255 4.170 -0.001 0.000 0.254 50 I C 2.214 178.289 176.117 -0.070 0.000 1.160 50 I CA 1.803 63.054 61.300 -0.081 0.000 1.445 50 I CB 0.172 38.139 38.000 -0.056 0.000 1.086 50 I HN 0.473 nan 8.210 nan 0.000 0.433 51 G N -0.531 108.229 108.800 -0.067 0.000 3.020 51 G HA2 0.523 4.483 3.960 -0.001 0.000 0.217 51 G HA3 0.523 4.483 3.960 -0.001 0.000 0.217 51 G C 0.562 175.445 174.900 -0.029 0.000 1.144 51 G CA 0.462 45.539 45.100 -0.039 0.000 0.760 51 G HN 0.654 nan 8.290 nan 0.000 0.548 52 G N -0.843 107.910 108.800 -0.077 0.000 2.334 52 G HA2 0.267 4.226 3.960 -0.001 0.000 0.249 52 G HA3 0.267 4.226 3.960 -0.001 0.000 0.249 52 G C -1.502 173.304 174.900 -0.156 0.000 1.327 52 G CA -1.059 44.023 45.100 -0.030 0.000 0.979 52 G HN 0.098 nan 8.290 nan 0.000 0.471 53 F N 0.881 120.832 119.950 0.002 0.000 2.507 53 F HA 0.801 5.327 4.527 -0.001 0.000 0.327 53 F C 0.931 176.732 175.800 0.002 0.000 1.068 53 F CA -0.596 57.405 58.000 0.003 0.000 0.965 53 F CB 1.897 40.900 39.000 0.005 0.000 1.192 53 F HN 0.599 nan 8.300 nan 0.000 0.476 54 I N -0.664 120.015 120.570 0.183 0.000 2.846 54 I HA 0.570 4.739 4.170 -0.001 0.000 0.307 54 I C -1.032 175.158 176.117 0.121 0.000 1.053 54 I CA -1.093 60.276 61.300 0.115 0.000 1.050 54 I CB 2.107 40.138 38.000 0.052 0.000 1.239 54 I HN 0.452 nan 8.210 nan 0.000 0.439 55 K N 3.932 124.378 120.400 0.076 0.000 2.172 55 K HA 0.641 4.960 4.320 -0.001 0.000 0.276 55 K C -0.790 175.829 176.600 0.032 0.000 1.013 55 K CA -0.572 55.751 56.287 0.059 0.000 0.913 55 K CB 1.487 34.013 32.500 0.042 0.000 1.055 55 K HN 0.674 nan 8.250 nan 0.000 0.461 56 V N 0.647 120.581 119.914 0.032 0.000 3.141 56 V HA 0.632 4.752 4.120 -0.001 0.000 0.312 56 V C -1.023 175.058 176.094 -0.021 0.000 1.157 56 V CA -1.261 61.041 62.300 0.003 0.000 1.041 56 V CB 1.831 33.671 31.823 0.029 0.000 1.071 56 V HN 0.764 nan 8.190 nan 0.000 0.441 57 R N 1.320 121.768 120.500 -0.087 0.000 2.393 57 R HA 0.496 4.835 4.340 -0.001 0.000 0.310 57 R C -0.750 175.529 176.300 -0.035 0.000 0.968 57 R CA -0.468 55.529 56.100 -0.171 0.000 0.867 57 R CB 1.862 31.775 30.300 -0.645 0.000 1.124 57 R HN 0.883 nan 8.270 nan 0.000 0.450 58 Q N 3.522 123.322 119.800 0.000 0.000 2.331 58 Q HA 0.205 4.544 4.340 -0.001 0.000 0.257 58 Q C -1.429 174.546 176.000 -0.041 0.000 0.957 58 Q CA -0.460 55.369 55.803 0.044 0.000 0.923 58 Q CB 0.706 29.482 28.738 0.063 0.000 1.212 58 Q HN 0.506 nan 8.270 nan 0.000 0.443 59 Y N 2.293 122.659 120.300 0.111 0.000 2.341 59 Y HA 0.311 4.861 4.550 -0.000 0.000 0.337 59 Y C -0.047 175.899 175.900 0.075 0.000 1.014 59 Y CA -0.681 57.486 58.100 0.113 0.000 1.111 59 Y CB 1.344 39.854 38.460 0.083 0.000 1.194 59 Y HN 0.568 nan 8.280 nan 0.000 0.462 60 D N 2.065 122.581 120.400 0.194 0.000 2.326 60 D HA 0.168 4.807 4.640 -0.001 0.000 0.251 60 D C -0.361 176.007 176.300 0.113 0.000 1.023 60 D CA -0.328 53.746 54.000 0.124 0.000 0.966 60 D CB 1.052 41.900 40.800 0.080 0.000 1.156 60 D HN 0.432 nan 8.370 nan 0.000 0.494 61 Q N 0.275 120.123 119.800 0.080 0.000 2.443 61 Q HA -0.164 4.176 4.340 -0.001 0.000 0.337 61 Q C -0.728 175.310 176.000 0.063 0.000 1.401 61 Q CA 0.666 56.507 55.803 0.062 0.000 0.943 61 Q CB -1.074 27.695 28.738 0.053 0.000 1.177 61 Q HN 0.383 nan 8.270 nan 0.000 0.394 62 I N 1.576 122.184 120.570 0.062 0.000 2.321 62 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 62 I C -1.922 174.211 176.117 0.027 0.000 0.998 62 I CA -2.419 58.907 61.300 0.043 0.000 1.227 62 I CB 1.158 39.179 38.000 0.037 0.000 1.368 62 I HN -0.093 nan 8.210 nan 0.000 0.466 63 P HA 0.381 nan 4.420 nan 0.000 0.276 63 P C -0.484 176.821 177.300 0.009 0.000 1.235 63 P CA -0.073 63.036 63.100 0.015 0.000 0.772 63 P CB 1.232 32.940 31.700 0.013 0.000 0.871 64 I N 1.026 121.604 120.570 0.013 0.000 2.722 64 I HA 0.378 4.547 4.170 -0.001 0.000 0.295 64 I C -1.025 175.104 176.117 0.021 0.000 1.161 64 I CA -1.052 60.254 61.300 0.010 0.000 1.032 64 I CB 2.405 40.410 38.000 0.008 0.000 1.244 64 I HN 0.242 nan 8.210 nan 0.000 0.421 65 E N 7.572 127.785 120.200 0.020 0.000 2.158 65 E HA 0.585 4.934 4.350 -0.001 0.000 0.271 65 E C -1.680 174.940 176.600 0.033 0.000 0.911 65 E CA -0.643 55.778 56.400 0.035 0.000 0.767 65 E CB 1.565 31.283 29.700 0.030 0.000 1.120 65 E HN 0.565 nan 8.360 nan 0.000 0.405 66 I N 4.437 125.036 120.570 0.049 0.000 2.468 66 I HA 0.206 4.376 4.170 -0.001 0.000 0.284 66 I C -0.397 175.732 176.117 0.021 0.000 1.038 66 I CA -0.903 60.408 61.300 0.019 0.000 1.083 66 I CB 1.487 39.484 38.000 -0.005 0.000 1.223 66 I HN 0.738 nan 8.210 nan 0.000 0.443 67 C N 5.134 124.445 119.300 0.017 0.000 4.167 67 C HA -0.146 4.313 4.460 -0.001 0.000 0.302 67 C C 1.656 176.744 174.990 0.165 0.000 1.384 67 C CA 0.647 59.685 59.018 0.032 0.000 2.041 67 C CB -2.545 25.157 27.740 -0.063 0.000 1.303 67 C HN 1.351 nan 8.230 nan 0.000 0.718 68 G N -0.811 108.075 108.800 0.143 0.000 2.168 68 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.263 68 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.263 68 G C -0.307 174.698 174.900 0.176 0.000 0.977 68 G CA 0.877 46.065 45.100 0.146 0.000 0.659 68 G HN 0.924 nan 8.290 nan 0.000 0.533 69 H N 0.718 119.789 119.070 0.002 0.000 2.504 69 H HA 0.655 5.210 4.556 -0.001 0.000 0.322 69 H C 0.679 176.009 175.328 0.003 0.000 1.055 69 H CA 0.333 56.383 56.048 0.003 0.000 1.231 69 H CB 1.085 30.849 29.762 0.003 0.000 1.417 69 H HN 0.625 nan 8.280 nan 0.000 0.472 70 K N 1.622 122.066 120.400 0.073 0.000 2.270 70 K HA 0.769 5.088 4.320 -0.001 0.000 0.276 70 K C -0.066 176.567 176.600 0.054 0.000 1.023 70 K CA 0.036 56.351 56.287 0.047 0.000 0.955 70 K CB 0.564 33.074 32.500 0.017 0.000 0.975 70 K HN 0.828 nan 8.250 nan 0.000 0.471 71 A N 0.973 123.819 122.820 0.044 0.000 2.583 71 A HA 0.913 5.233 4.320 -0.001 0.000 0.289 71 A C -1.227 176.375 177.584 0.030 0.000 1.151 71 A CA -0.516 51.544 52.037 0.039 0.000 0.695 71 A CB 1.254 20.279 19.000 0.041 0.000 1.290 71 A HN 1.419 nan 8.150 nan 0.000 0.419 72 I N -0.562 120.026 120.570 0.029 0.000 2.743 72 I HA 0.660 4.829 4.170 -0.001 0.000 0.292 72 I C -0.191 175.946 176.117 0.032 0.000 1.343 72 I CA 0.596 61.913 61.300 0.029 0.000 1.038 72 I CB 1.964 39.980 38.000 0.027 0.000 1.311 72 I HN 1.603 nan 8.210 nan 0.000 0.426 73 G N 3.625 112.448 108.800 0.038 0.000 2.336 73 G HA2 0.198 4.157 3.960 -0.001 0.000 0.286 73 G HA3 0.198 4.157 3.960 -0.001 0.000 0.286 73 G C -1.282 173.652 174.900 0.057 0.000 1.269 73 G CA -0.543 44.584 45.100 0.044 0.000 0.873 73 G HN 0.492 nan 8.290 nan 0.000 0.494 74 T N 0.370 114.960 114.554 0.060 0.000 2.851 74 T HA 0.510 4.859 4.350 -0.001 0.000 0.298 74 T C -0.174 174.574 174.700 0.080 0.000 0.977 74 T CA 0.116 62.264 62.100 0.080 0.000 1.126 74 T CB 1.168 70.078 68.868 0.070 0.000 0.916 74 T HN 0.720 nan 8.240 nan 0.000 0.529 75 V N 5.390 125.372 119.914 0.114 0.000 2.483 75 V HA 0.414 4.533 4.120 -0.001 0.000 0.297 75 V C -0.174 176.013 176.094 0.155 0.000 1.027 75 V CA -0.893 61.465 62.300 0.097 0.000 0.855 75 V CB 1.535 33.390 31.823 0.054 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.884 126.172 121.223 0.107 0.000 2.334 76 L HA 0.717 5.056 4.340 -0.001 0.000 0.277 76 L C -0.571 176.351 176.870 0.086 0.000 1.075 76 L CA -0.804 54.104 54.840 0.114 0.000 0.804 76 L CB 1.704 43.805 42.059 0.070 0.000 1.174 76 L HN 0.335 nan 8.230 nan 0.000 0.438 77 V N 1.511 121.482 119.914 0.096 0.000 2.487 77 V HA 0.925 5.044 4.120 -0.001 0.000 0.298 77 V C 0.292 176.380 176.094 -0.010 0.000 1.028 77 V CA -0.266 62.052 62.300 0.030 0.000 0.860 77 V CB 1.292 33.131 31.823 0.026 0.000 0.991 77 V HN 1.011 nan 8.190 nan 0.000 0.427 78 G N 4.844 113.633 108.800 -0.018 0.000 2.430 78 G HA2 0.511 4.471 3.960 -0.001 0.000 0.300 78 G HA3 0.511 4.471 3.960 -0.001 0.000 0.300 78 G C -3.161 171.729 174.900 -0.018 0.000 1.330 78 G CA -0.609 44.477 45.100 -0.024 0.000 0.813 78 G HN 0.389 nan 8.290 nan 0.000 0.487 79 P HA 0.185 nan 4.420 nan 0.000 0.225 79 P C 0.187 177.482 177.300 -0.008 0.000 1.768 79 P CA 0.218 63.312 63.100 -0.011 0.000 0.943 79 P CB -0.095 31.601 31.700 -0.006 0.000 1.936 80 T N 1.789 116.337 114.554 -0.010 0.000 2.832 80 T HA 0.245 4.594 4.350 -0.001 0.000 0.296 80 T C -1.484 173.209 174.700 -0.013 0.000 0.968 80 T CA -1.804 60.289 62.100 -0.012 0.000 1.107 80 T CB 0.657 69.518 68.868 -0.012 0.000 0.916 80 T HN -0.001 nan 8.240 nan 0.000 0.517 81 P HA 0.047 nan 4.420 nan 0.000 0.222 81 P C -0.161 177.131 177.300 -0.013 0.000 1.147 81 P CA 0.536 63.628 63.100 -0.013 0.000 0.790 81 P CB 0.016 31.708 31.700 -0.013 0.000 0.780 82 V N -4.064 115.841 119.914 -0.015 0.000 2.760 82 V HA 0.498 4.617 4.120 -0.001 0.000 0.309 82 V C -0.680 175.405 176.094 -0.015 0.000 1.077 82 V CA -1.398 60.893 62.300 -0.014 0.000 0.910 82 V CB 1.836 33.650 31.823 -0.015 0.000 1.008 82 V HN -0.216 nan 8.190 nan 0.000 0.424 83 N N 3.626 122.317 118.700 -0.015 0.000 2.483 83 N HA 0.459 5.199 4.740 -0.001 0.000 0.264 83 N C -0.720 174.781 175.510 -0.014 0.000 1.197 83 N CA 0.358 53.399 53.050 -0.015 0.000 0.927 83 N CB 1.346 39.823 38.487 -0.016 0.000 1.065 83 N HN 0.760 nan 8.380 nan 0.000 0.461 84 I N 3.003 123.565 120.570 -0.013 0.000 2.466 84 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 84 I C -0.402 175.710 176.117 -0.010 0.000 1.026 84 I CA -0.748 60.544 61.300 -0.013 0.000 1.078 84 I CB 1.809 39.801 38.000 -0.014 0.000 1.249 84 I HN 0.165 nan 8.210 nan 0.000 0.429 85 I N 5.554 126.117 120.570 -0.012 0.000 2.297 85 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 85 I C 0.845 176.957 176.117 -0.009 0.000 1.033 85 I CA 0.018 61.313 61.300 -0.009 0.000 1.253 85 I CB 0.508 38.500 38.000 -0.013 0.000 1.396 85 I HN 0.599 nan 8.210 nan 0.000 0.476 86 G N 5.709 114.507 108.800 -0.003 0.000 2.557 86 G HA2 0.391 4.350 3.960 -0.001 0.000 0.302 86 G HA3 0.391 4.350 3.960 -0.001 0.000 0.302 86 G C 0.895 175.795 174.900 0.000 0.000 1.311 86 G CA -0.536 44.562 45.100 -0.002 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.136 120.636 120.500 0.002 0.000 2.127 87 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 87 R C 2.413 178.719 176.300 0.009 0.000 1.134 87 R CA 1.526 57.628 56.100 0.004 0.000 0.975 87 R CB -0.200 30.103 30.300 0.005 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.140 119.848 118.700 0.013 0.000 2.272 88 N HA -0.198 4.541 4.740 -0.001 0.000 0.185 88 N C 1.515 177.036 175.510 0.018 0.000 1.014 88 N CA 1.474 54.535 53.050 0.018 0.000 0.870 88 N CB -0.191 38.310 38.487 0.023 0.000 0.975 88 N HN 0.312 nan 8.380 nan 0.000 0.433 89 L N -0.259 120.973 121.223 0.015 0.000 2.425 89 L HA 0.215 4.555 4.340 -0.001 0.000 0.215 89 L C 2.452 179.328 176.870 0.010 0.000 1.065 89 L CA -0.008 54.841 54.840 0.015 0.000 0.842 89 L CB -0.134 41.934 42.059 0.013 0.000 1.033 89 L HN -0.015 nan 8.230 nan 0.000 0.474 90 L N 0.283 121.507 121.223 0.002 0.000 2.043 90 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 90 L C 2.837 179.708 176.870 0.002 0.000 1.075 90 L CA 2.135 56.972 54.840 -0.005 0.000 0.752 90 L CB -1.049 41.005 42.059 -0.009 0.000 0.891 90 L HN 0.465 nan 8.230 nan 0.000 0.432 91 T N -3.271 111.289 114.554 0.009 0.000 2.746 91 T HA -0.255 4.094 4.350 -0.001 0.000 0.267 91 T C 1.768 176.481 174.700 0.021 0.000 1.039 91 T CA 1.178 63.286 62.100 0.013 0.000 1.142 91 T CB -0.384 68.492 68.868 0.014 0.000 0.866 91 T HN 0.383 nan 8.240 nan 0.000 0.444 92 Q N 0.990 120.805 119.800 0.024 0.000 2.226 92 Q HA 0.044 4.384 4.340 -0.001 0.000 0.204 92 Q C 2.343 178.374 176.000 0.052 0.000 0.975 92 Q CA 1.447 57.271 55.803 0.034 0.000 0.866 92 Q CB -0.474 28.283 28.738 0.033 0.000 0.915 92 Q HN 0.864 nan 8.270 nan 0.000 0.440 93 I N -4.296 116.305 120.570 0.051 0.000 3.875 93 I HA 0.359 4.528 4.170 -0.001 0.000 0.329 93 I C 0.757 176.921 176.117 0.078 0.000 1.295 93 I CA 0.492 61.846 61.300 0.089 0.000 1.129 93 I CB 0.063 38.077 38.000 0.024 0.000 1.008 93 I HN 0.136 nan 8.210 nan 0.000 0.413 94 G N 1.484 110.312 108.800 0.046 0.000 2.149 94 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.235 94 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.235 94 G C 0.121 175.030 174.900 0.016 0.000 1.018 94 G CA 0.023 45.146 45.100 0.038 0.000 0.728 94 G HN 0.568 nan 8.290 nan 0.000 0.508 95 C N 2.076 121.375 119.300 -0.001 0.000 2.514 95 C HA 0.835 5.294 4.460 -0.001 0.000 0.392 95 C C 1.140 176.128 174.990 -0.003 0.000 1.294 95 C CA 0.742 59.752 59.018 -0.013 0.000 1.957 95 C CB -0.331 27.393 27.740 -0.028 0.000 2.541 95 C HN 1.055 nan 8.230 nan 0.000 0.569 96 T N 4.484 119.038 114.554 -0.001 0.000 2.901 96 T HA 0.614 4.964 4.350 -0.001 0.000 0.293 96 T C -0.779 173.930 174.700 0.015 0.000 1.084 96 T CA -0.809 61.295 62.100 0.007 0.000 1.008 96 T CB 0.991 69.861 68.868 0.004 0.000 1.170 96 T HN 0.591 nan 8.240 nan 0.000 0.509 97 L N 1.816 123.059 121.223 0.034 0.000 2.312 97 L HA 0.542 4.882 4.340 -0.001 0.000 0.281 97 L C -0.315 176.611 176.870 0.093 0.000 1.070 97 L CA -0.741 54.143 54.840 0.072 0.000 0.805 97 L CB 0.925 43.049 42.059 0.108 0.000 1.174 97 L HN 0.755 nan 8.230 nan 0.000 0.434 98 N N 3.195 121.970 118.700 0.125 0.000 2.371 98 N HA 0.694 5.434 4.740 -0.001 0.000 0.291 98 N C -1.208 174.429 175.510 0.212 0.000 1.053 98 N CA -0.487 52.611 53.050 0.081 0.000 0.870 98 N CB 1.899 40.403 38.487 0.028 0.000 1.503 98 N HN 0.408 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574