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 3nu6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFMKVRQYD 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.124 63.100 0.039 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.954 120.771 119.800 0.028 0.000 2.394 2 Q HA 0.587 4.931 4.340 0.007 0.000 0.259 2 Q C -0.935 175.087 176.000 0.036 0.000 1.021 2 Q CA -0.515 55.305 55.803 0.028 0.000 0.805 2 Q CB 0.609 29.367 28.738 0.035 0.000 1.226 2 Q HN 0.348 nan 8.270 nan 0.000 0.476 3 I N 4.215 124.801 120.570 0.026 0.000 2.312 3 I HA 0.240 4.414 4.170 0.007 0.000 0.290 3 I C 0.746 176.878 176.117 0.025 0.000 1.008 3 I CA -0.608 60.710 61.300 0.030 0.000 1.226 3 I CB 1.376 39.385 38.000 0.015 0.000 1.371 3 I HN 0.644 nan 8.210 nan 0.000 0.468 4 T N 3.755 118.342 114.554 0.056 0.000 2.788 4 T HA 0.469 4.823 4.350 0.007 0.000 0.280 4 T C 0.435 175.111 174.700 -0.039 0.000 0.984 4 T CA -0.551 61.566 62.100 0.029 0.000 0.972 4 T CB 1.352 70.342 68.868 0.203 0.000 1.039 4 T HN 0.502 nan 8.240 nan 0.000 0.530 5 L N -0.549 120.528 121.223 -0.243 0.000 3.168 5 L HA 0.339 4.684 4.340 0.007 0.000 0.277 5 L C 1.021 177.732 176.870 -0.264 0.000 1.245 5 L CA -0.570 54.128 54.840 -0.235 0.000 1.035 5 L CB -0.091 41.812 42.059 -0.260 0.000 1.399 5 L HN 0.755 nan 8.230 nan 0.000 0.580 6 W N 1.749 123.046 121.300 -0.006 0.000 2.425 6 W HA -0.076 4.589 4.660 0.008 0.000 0.277 6 W C 1.352 177.867 176.519 -0.007 0.000 1.231 6 W CA 0.422 57.763 57.345 -0.007 0.000 1.248 6 W CB 0.092 29.549 29.460 -0.004 0.000 1.117 6 W HN 0.097 nan 8.180 nan 0.000 0.568 7 K N 0.001 120.507 120.400 0.177 0.000 2.352 7 K HA 0.534 4.858 4.320 0.007 0.000 0.240 7 K C -0.205 176.421 176.600 0.043 0.000 1.017 7 K CA -1.041 55.304 56.287 0.096 0.000 0.851 7 K CB 0.986 33.540 32.500 0.091 0.000 1.261 7 K HN -0.263 nan 8.250 nan 0.000 0.451 8 R N 1.383 121.899 120.500 0.027 0.000 2.538 8 R HA 0.054 4.398 4.340 0.007 0.000 0.282 8 R C -1.892 174.414 176.300 0.010 0.000 1.009 8 R CA -1.129 54.976 56.100 0.008 0.000 1.063 8 R CB -0.002 30.301 30.300 0.006 0.000 0.945 8 R HN 0.475 nan 8.270 nan 0.000 0.414 9 P HA 0.067 nan 4.420 nan 0.000 0.244 9 P C -0.724 176.579 177.300 0.004 0.000 1.769 9 P CA 0.185 63.287 63.100 0.003 0.000 1.102 9 P CB 0.091 31.786 31.700 -0.009 0.000 1.937 10 L N 3.160 124.389 121.223 0.010 0.000 2.292 10 L HA 0.488 4.832 4.340 0.007 0.000 0.284 10 L C 0.925 177.803 176.870 0.013 0.000 1.065 10 L CA -0.791 54.054 54.840 0.009 0.000 0.806 10 L CB 1.489 43.554 42.059 0.010 0.000 1.175 10 L HN 0.119 nan 8.230 nan 0.000 0.431 11 V N -0.702 119.219 119.914 0.012 0.000 3.141 11 V HA 0.606 4.730 4.120 0.007 0.000 0.312 11 V C -0.095 176.008 176.094 0.015 0.000 1.157 11 V CA -0.673 61.638 62.300 0.017 0.000 1.041 11 V CB 1.926 33.761 31.823 0.021 0.000 1.071 11 V HN 0.626 nan 8.190 nan 0.000 0.441 12 T N 3.863 118.428 114.554 0.018 0.000 2.817 12 T HA 0.657 5.011 4.350 0.007 0.000 0.293 12 T C 0.014 174.724 174.700 0.017 0.000 0.964 12 T CA 0.117 62.225 62.100 0.014 0.000 1.085 12 T CB 0.449 69.325 68.868 0.013 0.000 0.921 12 T HN 0.920 nan 8.240 nan 0.000 0.502 13 I N -0.080 120.496 120.570 0.010 0.000 2.797 13 I HA 0.773 4.947 4.170 0.007 0.000 0.307 13 I C -0.586 175.533 176.117 0.003 0.000 1.033 13 I CA -1.216 60.090 61.300 0.010 0.000 1.071 13 I CB 2.093 40.097 38.000 0.006 0.000 1.255 13 I HN 0.370 nan 8.210 nan 0.000 0.445 14 K N 5.222 125.624 120.400 0.003 0.000 2.463 14 K HA 0.678 5.002 4.320 0.007 0.000 0.255 14 K C -1.936 174.660 176.600 -0.008 0.000 0.942 14 K CA -0.663 55.621 56.287 -0.003 0.000 0.814 14 K CB 2.179 34.678 32.500 -0.002 0.000 1.122 14 K HN 0.848 nan 8.250 nan 0.000 0.425 15 I N 2.586 123.146 120.570 -0.017 0.000 2.644 15 I HA 0.333 4.507 4.170 0.007 0.000 0.291 15 I C 0.333 176.428 176.117 -0.036 0.000 1.180 15 I CA 0.015 61.299 61.300 -0.027 0.000 1.040 15 I CB 1.866 39.846 38.000 -0.033 0.000 1.255 15 I HN 0.888 nan 8.210 nan 0.000 0.422 16 G N 4.648 113.424 108.800 -0.039 0.000 2.321 16 G HA2 -0.153 3.811 3.960 0.007 0.000 0.287 16 G HA3 -0.153 3.811 3.960 0.007 0.000 0.287 16 G C 1.054 175.937 174.900 -0.029 0.000 1.018 16 G CA 0.651 45.726 45.100 -0.042 0.000 0.855 16 G HN 2.093 nan 8.290 nan 0.000 0.507 17 G N -2.140 106.647 108.800 -0.021 0.000 2.184 17 G HA2 -0.269 3.695 3.960 0.007 0.000 0.264 17 G HA3 -0.269 3.695 3.960 0.007 0.000 0.264 17 G C 0.258 175.149 174.900 -0.015 0.000 0.975 17 G CA 1.105 46.196 45.100 -0.016 0.000 0.642 17 G HN 1.168 nan 8.290 nan 0.000 0.536 18 Q N -0.316 119.472 119.800 -0.019 0.000 2.274 18 Q HA 0.667 5.011 4.340 0.007 0.000 0.260 18 Q C 0.148 176.139 176.000 -0.014 0.000 0.974 18 Q CA -0.755 55.038 55.803 -0.017 0.000 0.876 18 Q CB 1.896 30.620 28.738 -0.022 0.000 1.297 18 Q HN 0.341 nan 8.270 nan 0.000 0.446 19 L N 2.556 123.773 121.223 -0.011 0.000 2.305 19 L HA 0.425 4.769 4.340 0.007 0.000 0.281 19 L C -0.056 176.809 176.870 -0.008 0.000 1.085 19 L CA 0.014 54.850 54.840 -0.007 0.000 0.813 19 L CB 0.441 42.497 42.059 -0.004 0.000 1.157 19 L HN 0.445 nan 8.230 nan 0.000 0.436 20 K N 2.120 122.516 120.400 -0.007 0.000 2.509 20 K HA 0.408 4.733 4.320 0.007 0.000 0.266 20 K C -1.185 175.413 176.600 -0.003 0.000 0.987 20 K CA -0.896 55.386 56.287 -0.008 0.000 0.868 20 K CB 2.692 35.184 32.500 -0.012 0.000 1.421 20 K HN 0.439 nan 8.250 nan 0.000 0.444 21 E N 0.799 120.998 120.200 -0.003 0.000 2.266 21 E HA 0.573 4.927 4.350 0.007 0.000 0.277 21 E C -1.493 175.106 176.600 -0.002 0.000 1.018 21 E CA -0.561 55.839 56.400 -0.000 0.000 0.840 21 E CB 1.342 31.042 29.700 0.000 0.000 1.082 21 E HN 0.612 nan 8.360 nan 0.000 0.395 22 A N 3.692 126.513 122.820 0.001 0.000 2.587 22 A HA 0.490 4.815 4.320 0.007 0.000 0.293 22 A C -1.788 175.796 177.584 -0.000 0.000 1.087 22 A CA -0.775 51.261 52.037 -0.001 0.000 0.692 22 A CB 1.320 20.319 19.000 -0.001 0.000 1.291 22 A HN 0.549 nan 8.150 nan 0.000 0.407 23 L N 1.573 122.795 121.223 -0.003 0.000 2.275 23 L HA 0.556 4.900 4.340 0.007 0.000 0.288 23 L C -0.735 176.131 176.870 -0.007 0.000 1.046 23 L CA -0.234 54.603 54.840 -0.005 0.000 0.805 23 L CB 0.633 42.687 42.059 -0.008 0.000 1.193 23 L HN 0.576 nan 8.230 nan 0.000 0.426 24 L N 5.112 126.330 121.223 -0.008 0.000 2.369 24 L HA 0.279 4.623 4.340 0.007 0.000 0.279 24 L C -0.376 176.485 176.870 -0.015 0.000 1.108 24 L CA 0.002 54.836 54.840 -0.011 0.000 0.852 24 L CB 0.313 42.364 42.059 -0.013 0.000 1.169 24 L HN 0.591 nan 8.230 nan 0.000 0.452 25 D N 1.988 122.379 120.400 -0.013 0.000 2.408 25 D HA 0.097 4.741 4.640 0.007 0.000 0.261 25 D C 1.183 177.474 176.300 -0.013 0.000 1.190 25 D CA -0.345 53.646 54.000 -0.015 0.000 0.910 25 D CB 1.363 42.155 40.800 -0.013 0.000 1.097 25 D HN 0.592 nan 8.370 nan 0.000 0.522 26 T N -0.495 114.050 114.554 -0.015 0.000 3.007 26 T HA -0.004 4.350 4.350 0.007 0.000 0.270 26 T C 1.718 176.412 174.700 -0.010 0.000 1.107 26 T CA 0.773 62.866 62.100 -0.010 0.000 1.118 26 T CB 0.049 68.912 68.868 -0.009 0.000 0.889 26 T HN 0.281 nan 8.240 nan 0.000 0.506 27 G N 0.669 109.461 108.800 -0.015 0.000 2.920 27 G HA2 0.485 4.450 3.960 0.007 0.000 0.208 27 G HA3 0.485 4.450 3.960 0.007 0.000 0.208 27 G C 0.424 175.318 174.900 -0.011 0.000 1.159 27 G CA 0.019 45.111 45.100 -0.015 0.000 0.784 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.419 123.235 122.820 -0.008 0.000 2.260 28 A HA 0.524 4.848 4.320 0.007 0.000 0.314 28 A C 0.712 178.298 177.584 0.004 0.000 1.257 28 A CA -0.506 51.529 52.037 -0.003 0.000 0.871 28 A CB 0.843 19.841 19.000 -0.004 0.000 1.166 28 A HN 0.056 nan 8.150 nan 0.000 0.522 29 D N 0.988 121.394 120.400 0.010 0.000 2.144 29 D HA -0.051 4.593 4.640 0.007 0.000 0.200 29 D C -0.057 176.253 176.300 0.017 0.000 0.978 29 D CA 1.539 55.548 54.000 0.015 0.000 0.833 29 D CB 0.260 41.073 40.800 0.022 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.565 119.847 120.400 0.019 0.000 2.423 30 D HA 0.254 4.898 4.640 0.007 0.000 0.235 30 D C -0.372 175.939 176.300 0.019 0.000 1.011 30 D CA -0.348 53.667 54.000 0.024 0.000 0.963 30 D CB 1.665 42.484 40.800 0.032 0.000 1.349 30 D HN -0.278 nan 8.370 nan 0.000 0.508 31 T N 0.600 115.167 114.554 0.023 0.000 2.767 31 T HA 0.457 4.811 4.350 0.007 0.000 0.288 31 T C -0.116 174.597 174.700 0.022 0.000 0.963 31 T CA -0.459 61.653 62.100 0.019 0.000 1.019 31 T CB 0.812 69.692 68.868 0.021 0.000 0.923 31 T HN 0.051 nan 8.240 nan 0.000 0.468 32 V N 5.735 125.657 119.914 0.013 0.000 2.531 32 V HA 0.619 4.743 4.120 0.007 0.000 0.301 32 V C -0.036 176.058 176.094 0.000 0.000 1.034 32 V CA -1.031 61.276 62.300 0.010 0.000 0.865 32 V CB 1.305 33.132 31.823 0.007 0.000 0.995 32 V HN 0.875 nan 8.190 nan 0.000 0.424 33 I N 0.113 120.681 120.570 -0.004 0.000 2.957 33 I HA 0.756 4.931 4.170 0.007 0.000 0.310 33 I C -0.030 176.073 176.117 -0.024 0.000 1.063 33 I CA -0.958 60.332 61.300 -0.016 0.000 1.033 33 I CB 2.145 40.131 38.000 -0.023 0.000 1.230 33 I HN 0.505 nan 8.210 nan 0.000 0.447 34 E N 1.921 122.105 120.200 -0.026 0.000 2.409 34 E HA 0.090 4.444 4.350 0.007 0.000 0.257 34 E C -0.611 175.965 176.600 -0.041 0.000 1.150 34 E CA -0.464 55.918 56.400 -0.030 0.000 0.942 34 E CB 0.435 30.120 29.700 -0.025 0.000 0.979 34 E HN 0.447 nan 8.360 nan 0.000 0.447 35 E N 1.887 122.061 120.200 -0.043 0.000 2.465 35 E HA 0.039 4.393 4.350 0.007 0.000 0.260 35 E C 0.056 176.622 176.600 -0.057 0.000 0.980 35 E CA 0.687 57.055 56.400 -0.054 0.000 0.927 35 E CB 0.229 29.899 29.700 -0.048 0.000 0.934 35 E HN 0.411 nan 8.360 nan 0.000 0.459 36 M N -1.029 118.525 119.600 -0.078 0.000 2.833 36 M HA 0.331 4.815 4.480 0.007 0.000 0.270 36 M C -0.746 175.482 176.300 -0.120 0.000 1.209 36 M CA -0.973 54.275 55.300 -0.086 0.000 0.826 36 M CB 2.002 34.548 32.600 -0.090 0.000 1.657 36 M HN 0.128 nan 8.290 nan 0.000 0.492 37 S N 1.304 116.940 115.700 -0.108 0.000 2.489 37 S HA 0.714 5.188 4.470 0.007 0.000 0.277 37 S C -0.958 173.524 174.600 -0.196 0.000 1.230 37 S CA -0.538 57.592 58.200 -0.117 0.000 1.053 37 S CB -0.019 63.146 63.200 -0.059 0.000 0.955 37 S HN 0.591 nan 8.310 nan 0.000 0.488 38 L N 5.717 126.744 121.223 -0.326 0.000 2.354 38 L HA 0.632 4.976 4.340 0.007 0.000 0.264 38 L C -2.002 174.747 176.870 -0.201 0.000 1.008 38 L CA -2.237 52.361 54.840 -0.404 0.000 0.819 38 L CB 2.288 43.801 42.059 -0.910 0.000 1.339 38 L HN 0.544 nan 8.230 nan 0.000 0.420 39 P HA 0.450 nan 4.420 nan 0.000 0.276 39 P C -0.076 177.331 177.300 0.179 0.000 1.244 39 P CA 0.150 63.283 63.100 0.055 0.000 0.801 39 P CB 1.384 33.104 31.700 0.033 0.000 1.006 40 G N 1.022 109.936 108.800 0.189 0.000 2.728 40 G HA2 -0.143 3.821 3.960 0.007 0.000 0.294 40 G HA3 -0.143 3.821 3.960 0.007 0.000 0.294 40 G C -0.781 174.277 174.900 0.262 0.000 1.342 40 G CA -0.841 44.380 45.100 0.202 0.000 0.866 40 G HN 0.714 nan 8.290 nan 0.000 0.534 41 R N -0.154 120.439 120.500 0.154 0.000 2.531 41 R HA 0.526 4.870 4.340 0.007 0.000 0.273 41 R C 0.462 176.775 176.300 0.021 0.000 1.070 41 R CA 0.080 56.213 56.100 0.054 0.000 1.112 41 R CB 0.800 31.073 30.300 -0.045 0.000 1.049 41 R HN 0.702 nan 8.270 nan 0.000 0.508 42 W N 1.480 122.608 121.300 -0.287 0.000 2.820 42 W HA 0.535 5.199 4.660 0.007 0.000 0.350 42 W C -1.087 175.275 176.519 -0.261 0.000 1.116 42 W CA -1.131 55.911 57.345 -0.505 0.000 1.146 42 W CB 0.627 29.492 29.460 -0.992 0.000 1.433 42 W HN 0.510 nan 8.180 nan 0.000 0.561 43 K N 1.628 122.047 120.400 0.032 0.000 2.395 43 K HA 0.635 4.959 4.320 0.007 0.000 0.247 43 K C -2.802 173.907 176.600 0.181 0.000 0.973 43 K CA -1.843 54.420 56.287 -0.039 0.000 0.828 43 K CB 2.441 34.915 32.500 -0.043 0.000 1.272 43 K HN 0.066 nan 8.250 nan 0.000 0.439 44 P HA 0.204 nan 4.420 nan 0.000 0.278 44 P C -1.448 175.922 177.300 0.116 0.000 1.238 44 P CA -0.355 62.862 63.100 0.196 0.000 0.794 44 P CB 1.139 32.903 31.700 0.105 0.000 0.955 45 K N 1.889 122.358 120.400 0.115 0.000 2.542 45 K HA 0.499 4.823 4.320 0.007 0.000 0.259 45 K C -1.161 175.484 176.600 0.075 0.000 0.932 45 K CA -0.658 55.675 56.287 0.077 0.000 0.820 45 K CB 1.721 34.264 32.500 0.072 0.000 1.345 45 K HN 0.368 nan 8.250 nan 0.000 0.432 46 M N 5.656 125.296 119.600 0.066 0.000 2.294 46 M HA 0.447 4.932 4.480 0.007 0.000 0.335 46 M C -0.451 175.929 176.300 0.133 0.000 1.079 46 M CA -0.815 54.541 55.300 0.092 0.000 0.982 46 M CB 1.225 33.853 32.600 0.047 0.000 1.651 46 M HN 0.635 nan 8.290 nan 0.000 0.437 47 I N -0.346 120.325 120.570 0.168 0.000 2.846 47 I HA 0.997 5.171 4.170 0.007 0.000 0.307 47 I C -0.086 176.160 176.117 0.215 0.000 1.053 47 I CA -0.875 60.526 61.300 0.168 0.000 1.050 47 I CB 2.276 40.326 38.000 0.085 0.000 1.239 47 I HN 0.632 nan 8.210 nan 0.000 0.439 48 G N 1.487 110.358 108.800 0.118 0.000 2.495 48 G HA2 0.743 4.707 3.960 0.007 0.000 0.318 48 G HA3 0.743 4.707 3.960 0.007 0.000 0.318 48 G C -0.723 174.065 174.900 -0.186 0.000 1.257 48 G CA -0.558 44.412 45.100 -0.218 0.000 0.962 48 G HN 1.116 nan 8.290 nan 0.000 0.483 49 G N 0.040 108.685 108.800 -0.258 0.000 2.947 49 G HA2 0.421 4.385 3.960 0.007 0.000 0.293 49 G HA3 0.421 4.385 3.960 0.007 0.000 0.293 49 G C 0.434 175.226 174.900 -0.180 0.000 1.243 49 G CA -0.403 44.602 45.100 -0.159 0.000 0.802 49 G HN 0.566 nan 8.290 nan 0.000 0.560 50 I N 0.862 121.362 120.570 -0.117 0.000 2.454 50 I HA 0.076 4.250 4.170 0.007 0.000 0.254 50 I C 2.374 178.426 176.117 -0.108 0.000 1.156 50 I CA 2.105 63.344 61.300 -0.101 0.000 1.433 50 I CB -0.033 37.927 38.000 -0.067 0.000 1.082 50 I HN 0.475 nan 8.210 nan 0.000 0.432 51 G N -0.864 107.868 108.800 -0.112 0.000 3.042 51 G HA2 0.500 4.465 3.960 0.007 0.000 0.212 51 G HA3 0.500 4.465 3.960 0.007 0.000 0.212 51 G C 0.713 175.536 174.900 -0.129 0.000 1.166 51 G CA 0.432 45.475 45.100 -0.096 0.000 0.767 51 G HN 0.764 nan 8.290 nan 0.000 0.546 52 G N -0.892 107.765 108.800 -0.239 0.000 2.298 52 G HA2 0.122 4.086 3.960 0.007 0.000 0.309 52 G HA3 0.122 4.086 3.960 0.007 0.000 0.309 52 G C -0.853 173.733 174.900 -0.524 0.000 1.279 52 G CA -1.092 43.794 45.100 -0.357 0.000 1.042 52 G HN 0.164 nan 8.290 nan 0.000 0.480 53 F N 1.097 121.049 119.950 0.003 0.000 2.377 53 F HA 0.816 5.347 4.527 0.007 0.000 0.328 53 F C 1.133 176.936 175.800 0.004 0.000 1.094 53 F CA 0.190 58.193 58.000 0.004 0.000 1.093 53 F CB 1.735 40.739 39.000 0.006 0.000 1.214 53 F HN 0.752 nan 8.300 nan 0.000 0.518 54 M N 0.167 119.888 119.600 0.201 0.000 2.534 54 M HA 0.498 4.982 4.480 0.007 0.000 0.280 54 M C -1.997 174.365 176.300 0.104 0.000 1.217 54 M CA -1.033 54.338 55.300 0.118 0.000 0.893 54 M CB 2.312 34.946 32.600 0.056 0.000 1.730 54 M HN 0.365 nan 8.290 nan 0.000 0.483 55 K N 1.908 122.353 120.400 0.074 0.000 2.218 55 K HA 0.682 5.006 4.320 0.007 0.000 0.276 55 K C -0.478 176.140 176.600 0.029 0.000 1.022 55 K CA -0.687 55.637 56.287 0.062 0.000 0.946 55 K CB 1.871 34.407 32.500 0.061 0.000 1.000 55 K HN 0.630 nan 8.250 nan 0.000 0.468 56 V N -0.591 119.338 119.914 0.025 0.000 3.160 56 V HA 0.550 4.675 4.120 0.007 0.000 0.310 56 V C -0.884 175.174 176.094 -0.060 0.000 1.181 56 V CA -1.392 60.893 62.300 -0.025 0.000 1.047 56 V CB 1.906 33.730 31.823 0.002 0.000 1.068 56 V HN 0.681 nan 8.190 nan 0.000 0.441 57 R N 1.474 121.857 120.500 -0.196 0.000 2.265 57 R HA 0.483 4.827 4.340 0.007 0.000 0.319 57 R C -0.655 175.596 176.300 -0.081 0.000 1.006 57 R CA -0.399 55.493 56.100 -0.347 0.000 0.880 57 R CB 1.644 31.371 30.300 -0.954 0.000 1.077 57 R HN 0.884 nan 8.270 nan 0.000 0.454 58 Q N 3.519 123.334 119.800 0.026 0.000 2.340 58 Q HA 0.209 4.553 4.340 0.007 0.000 0.259 58 Q C -1.471 174.510 176.000 -0.030 0.000 0.964 58 Q CA -0.477 55.356 55.803 0.051 0.000 0.900 58 Q CB 0.730 29.514 28.738 0.076 0.000 1.228 58 Q HN 0.505 nan 8.270 nan 0.000 0.449 59 Y N 2.302 122.667 120.300 0.108 0.000 2.341 59 Y HA 0.327 4.881 4.550 0.007 0.000 0.337 59 Y C -0.219 175.723 175.900 0.070 0.000 1.014 59 Y CA -0.765 57.398 58.100 0.105 0.000 1.111 59 Y CB 1.503 40.008 38.460 0.075 0.000 1.194 59 Y HN 0.589 nan 8.280 nan 0.000 0.462 60 D N 1.735 122.252 120.400 0.194 0.000 2.217 60 D HA 0.203 4.847 4.640 0.007 0.000 0.248 60 D C -0.288 176.077 176.300 0.109 0.000 1.008 60 D CA -0.412 53.661 54.000 0.122 0.000 0.914 60 D CB 1.447 42.295 40.800 0.081 0.000 1.182 60 D HN 0.583 nan 8.370 nan 0.000 0.451 61 Q N -0.084 119.762 119.800 0.078 0.000 2.468 61 Q HA -0.161 4.183 4.340 0.007 0.000 0.289 61 Q C -0.702 175.333 176.000 0.058 0.000 1.299 61 Q CA 0.293 56.132 55.803 0.060 0.000 0.838 61 Q CB -0.563 28.207 28.738 0.053 0.000 1.195 61 Q HN 0.361 nan 8.270 nan 0.000 0.456 62 I N 1.160 121.766 120.570 0.059 0.000 2.365 62 I HA 0.238 4.413 4.170 0.007 0.000 0.291 62 I C 0.926 177.057 176.117 0.024 0.000 1.004 62 I CA -0.355 60.968 61.300 0.038 0.000 1.311 62 I CB 0.919 38.939 38.000 0.032 0.000 1.401 62 I HN 0.165 nan 8.210 nan 0.000 0.491 63 I N 7.179 127.757 120.570 0.014 0.000 2.471 63 I HA 0.262 4.436 4.170 0.007 0.000 0.286 63 I C 0.164 176.284 176.117 0.006 0.000 1.079 63 I CA 0.269 61.576 61.300 0.012 0.000 1.398 63 I CB 0.655 38.660 38.000 0.009 0.000 1.403 63 I HN 0.441 nan 8.210 nan 0.000 0.530 64 I N 6.146 126.723 120.570 0.012 0.000 2.692 64 I HA 0.345 4.520 4.170 0.007 0.000 0.293 64 I C -0.975 175.154 176.117 0.020 0.000 1.200 64 I CA -0.430 60.876 61.300 0.010 0.000 1.036 64 I CB 2.061 40.066 38.000 0.009 0.000 1.258 64 I HN 0.612 nan 8.210 nan 0.000 0.421 65 E N 7.270 127.481 120.200 0.018 0.000 2.191 65 E HA 0.569 4.923 4.350 0.007 0.000 0.278 65 E C -1.441 175.182 176.600 0.039 0.000 0.972 65 E CA -0.695 55.724 56.400 0.030 0.000 0.804 65 E CB 1.547 31.257 29.700 0.017 0.000 1.110 65 E HN 0.543 nan 8.360 nan 0.000 0.394 66 I N 3.706 124.316 120.570 0.067 0.000 2.439 66 I HA 0.315 4.489 4.170 0.007 0.000 0.283 66 I C 0.142 176.324 176.117 0.109 0.000 1.023 66 I CA -0.472 60.867 61.300 0.065 0.000 1.100 66 I CB 1.757 39.785 38.000 0.046 0.000 1.238 66 I HN 0.783 nan 8.210 nan 0.000 0.445 67 A N 4.687 127.558 122.820 0.085 0.000 2.783 67 A HA -0.090 4.234 4.320 0.007 0.000 0.292 67 A C 1.515 179.193 177.584 0.156 0.000 1.495 67 A CA 1.099 53.202 52.037 0.110 0.000 0.787 67 A CB -1.830 17.237 19.000 0.112 0.000 1.017 67 A HN 1.891 nan 8.150 nan 0.000 0.516 68 G N -2.729 106.117 108.800 0.076 0.000 2.176 68 G HA2 -0.232 3.733 3.960 0.007 0.000 0.253 68 G HA3 -0.232 3.733 3.960 0.007 0.000 0.253 68 G C -0.096 174.736 174.900 -0.114 0.000 0.979 68 G CA 0.978 46.066 45.100 -0.020 0.000 0.641 68 G HN 1.711 nan 8.290 nan 0.000 0.530 69 H N 0.217 119.289 119.070 0.003 0.000 2.467 69 H HA 0.599 5.160 4.556 0.008 0.000 0.326 69 H C 0.289 175.619 175.328 0.004 0.000 1.094 69 H CA -0.287 55.764 56.048 0.004 0.000 1.253 69 H CB 1.429 31.194 29.762 0.005 0.000 1.439 69 H HN 0.255 nan 8.280 nan 0.000 0.479 70 K N 2.249 122.701 120.400 0.086 0.000 2.234 70 K HA 0.669 4.994 4.320 0.007 0.000 0.282 70 K C -0.942 175.694 176.600 0.060 0.000 1.039 70 K CA -0.530 55.788 56.287 0.053 0.000 0.928 70 K CB 0.538 33.052 32.500 0.024 0.000 1.039 70 K HN 0.727 nan 8.250 nan 0.000 0.470 71 A N 4.628 127.476 122.820 0.046 0.000 2.469 71 A HA 0.726 5.050 4.320 0.007 0.000 0.299 71 A C -1.142 176.460 177.584 0.030 0.000 1.098 71 A CA -0.904 51.156 52.037 0.038 0.000 0.737 71 A CB 0.966 19.988 19.000 0.036 0.000 1.312 71 A HN 0.720 nan 8.150 nan 0.000 0.414 72 I N 1.197 121.784 120.570 0.029 0.000 2.529 72 I HA 0.631 4.805 4.170 0.007 0.000 0.284 72 I C 0.352 176.488 176.117 0.032 0.000 1.088 72 I CA -0.150 61.167 61.300 0.028 0.000 1.062 72 I CB 1.924 39.940 38.000 0.026 0.000 1.218 72 I HN 0.985 nan 8.210 nan 0.000 0.442 73 G N 3.268 112.090 108.800 0.037 0.000 2.494 73 G HA2 0.341 4.305 3.960 0.007 0.000 0.308 73 G HA3 0.341 4.305 3.960 0.007 0.000 0.308 73 G C -1.258 173.675 174.900 0.054 0.000 1.263 73 G CA -0.443 44.682 45.100 0.042 0.000 0.840 73 G HN 0.268 nan 8.290 nan 0.000 0.479 74 T N 0.550 115.137 114.554 0.056 0.000 2.832 74 T HA 0.508 4.862 4.350 0.007 0.000 0.296 74 T C -0.216 174.529 174.700 0.075 0.000 0.968 74 T CA 0.047 62.192 62.100 0.075 0.000 1.107 74 T CB 1.229 70.136 68.868 0.065 0.000 0.916 74 T HN 0.522 nan 8.240 nan 0.000 0.517 75 V N 5.408 125.385 119.914 0.105 0.000 2.487 75 V HA 0.417 4.541 4.120 0.007 0.000 0.298 75 V C -0.096 176.083 176.094 0.141 0.000 1.028 75 V CA -0.912 61.444 62.300 0.093 0.000 0.860 75 V CB 1.537 33.394 31.823 0.058 0.000 0.991 75 V HN 0.723 nan 8.190 nan 0.000 0.427 76 L N 5.067 126.347 121.223 0.095 0.000 2.312 76 L HA 0.665 5.009 4.340 0.007 0.000 0.281 76 L C -0.526 176.384 176.870 0.066 0.000 1.070 76 L CA -0.710 54.184 54.840 0.090 0.000 0.805 76 L CB 1.627 43.719 42.059 0.055 0.000 1.174 76 L HN 0.328 nan 8.230 nan 0.000 0.434 77 V N 1.814 121.765 119.914 0.062 0.000 2.495 77 V HA 0.937 5.061 4.120 0.007 0.000 0.298 77 V C 0.352 176.420 176.094 -0.042 0.000 1.031 77 V CA -0.257 62.047 62.300 0.007 0.000 0.871 77 V CB 1.396 33.232 31.823 0.022 0.000 0.988 77 V HN 1.010 nan 8.190 nan 0.000 0.432 78 G N 4.876 113.652 108.800 -0.040 0.000 2.342 78 G HA2 0.468 4.432 3.960 0.007 0.000 0.297 78 G HA3 0.468 4.432 3.960 0.007 0.000 0.297 78 G C -3.232 171.650 174.900 -0.030 0.000 1.313 78 G CA -0.647 44.427 45.100 -0.045 0.000 0.830 78 G HN 0.382 nan 8.290 nan 0.000 0.506 79 P HA 0.190 nan 4.420 nan 0.000 0.226 79 P C 0.330 177.621 177.300 -0.015 0.000 1.783 79 P CA 0.238 63.326 63.100 -0.019 0.000 0.980 79 P CB -0.072 31.619 31.700 -0.015 0.000 1.967 80 T N 1.919 116.463 114.554 -0.016 0.000 2.910 80 T HA 0.262 4.616 4.350 0.007 0.000 0.293 80 T C -1.202 173.489 174.700 -0.015 0.000 1.015 80 T CA -1.741 60.350 62.100 -0.014 0.000 1.094 80 T CB 0.470 69.331 68.868 -0.013 0.000 0.968 80 T HN 0.036 nan 8.240 nan 0.000 0.521 81 P HA 0.171 nan 4.420 nan 0.000 0.229 81 P C -0.048 177.245 177.300 -0.013 0.000 1.160 81 P CA 0.339 63.431 63.100 -0.014 0.000 0.777 81 P CB 0.209 31.900 31.700 -0.015 0.000 0.814 82 V N -0.623 119.284 119.914 -0.013 0.000 3.147 82 V HA 0.333 4.457 4.120 0.007 0.000 0.299 82 V C -1.520 174.567 176.094 -0.011 0.000 1.302 82 V CA -1.122 61.172 62.300 -0.011 0.000 1.015 82 V CB 2.244 34.061 31.823 -0.010 0.000 1.086 82 V HN -0.221 nan 8.190 nan 0.000 0.437 83 N N 4.440 123.134 118.700 -0.010 0.000 2.483 83 N HA 0.427 5.171 4.740 0.007 0.000 0.264 83 N C -0.708 174.798 175.510 -0.007 0.000 1.197 83 N CA 0.361 53.405 53.050 -0.009 0.000 0.927 83 N CB 0.911 39.392 38.487 -0.010 0.000 1.065 83 N HN 0.593 nan 8.380 nan 0.000 0.461 84 I N 2.972 123.539 120.570 -0.006 0.000 2.436 84 I HA 0.276 4.451 4.170 0.007 0.000 0.289 84 I C -0.346 175.770 176.117 -0.001 0.000 1.010 84 I CA -0.762 60.535 61.300 -0.005 0.000 1.098 84 I CB 1.642 39.639 38.000 -0.005 0.000 1.266 84 I HN 0.152 nan 8.210 nan 0.000 0.434 85 I N 5.674 126.243 120.570 -0.002 0.000 2.306 85 I HA 0.366 4.540 4.170 0.007 0.000 0.288 85 I C 0.848 176.964 176.117 -0.001 0.000 1.036 85 I CA -0.032 61.269 61.300 0.000 0.000 1.221 85 I CB 0.445 38.445 38.000 -0.000 0.000 1.385 85 I HN 0.604 nan 8.210 nan 0.000 0.472 86 G N 5.654 114.456 108.800 0.003 0.000 2.537 86 G HA2 0.386 4.350 3.960 0.007 0.000 0.297 86 G HA3 0.386 4.350 3.960 0.007 0.000 0.297 86 G C 0.879 175.781 174.900 0.003 0.000 1.310 86 G CA -0.525 44.577 45.100 0.003 0.000 1.027 86 G HN 0.551 nan 8.290 nan 0.000 0.505 87 R N -0.439 120.063 120.500 0.004 0.000 2.120 87 R HA -0.141 4.204 4.340 0.007 0.000 0.234 87 R C 2.395 178.699 176.300 0.006 0.000 1.123 87 R CA 1.636 57.737 56.100 0.003 0.000 0.975 87 R CB -0.378 29.924 30.300 0.005 0.000 0.866 87 R HN 0.809 nan 8.270 nan 0.000 0.446 88 N N 0.634 119.340 118.700 0.011 0.000 2.149 88 N HA -0.191 4.553 4.740 0.007 0.000 0.188 88 N C 1.560 177.078 175.510 0.013 0.000 1.019 88 N CA 1.254 54.313 53.050 0.015 0.000 0.857 88 N CB -0.240 38.259 38.487 0.021 0.000 0.997 88 N HN 0.191 nan 8.380 nan 0.000 0.426 89 L N -0.387 120.843 121.223 0.011 0.000 2.408 89 L HA 0.195 4.539 4.340 0.007 0.000 0.215 89 L C 2.134 179.003 176.870 -0.001 0.000 1.081 89 L CA 0.019 54.865 54.840 0.010 0.000 0.840 89 L CB -0.184 41.883 42.059 0.014 0.000 1.002 89 L HN 0.186 nan 8.230 nan 0.000 0.468 90 L N 0.267 121.485 121.223 -0.007 0.000 2.083 90 L HA -0.192 4.152 4.340 0.007 0.000 0.209 90 L C 2.846 179.703 176.870 -0.023 0.000 1.083 90 L CA 1.979 56.806 54.840 -0.021 0.000 0.752 90 L CB -0.943 41.105 42.059 -0.019 0.000 0.899 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.496 111.052 114.554 -0.011 0.000 2.833 91 T HA -0.227 4.127 4.350 0.007 0.000 0.269 91 T C 1.749 176.445 174.700 -0.007 0.000 1.054 91 T CA 0.994 63.088 62.100 -0.009 0.000 1.135 91 T CB -0.267 68.601 68.868 -0.001 0.000 0.869 91 T HN 0.385 nan 8.240 nan 0.000 0.466 92 Q N 0.861 120.661 119.800 -0.001 0.000 2.230 92 Q HA 0.111 4.455 4.340 0.007 0.000 0.202 92 Q C 2.347 178.352 176.000 0.007 0.000 0.963 92 Q CA 1.275 57.084 55.803 0.009 0.000 0.866 92 Q CB -0.365 28.384 28.738 0.018 0.000 0.931 92 Q HN 0.850 nan 8.270 nan 0.000 0.452 93 I N -4.125 116.433 120.570 -0.021 0.000 3.793 93 I HA 0.344 4.518 4.170 0.007 0.000 0.315 93 I C 0.828 176.873 176.117 -0.121 0.000 1.275 93 I CA 0.575 61.834 61.300 -0.068 0.000 1.214 93 I CB 0.041 37.960 38.000 -0.134 0.000 1.018 93 I HN 0.141 nan 8.210 nan 0.000 0.439 94 G N 1.783 110.546 108.800 -0.063 0.000 2.137 94 G HA2 -0.208 3.756 3.960 0.007 0.000 0.237 94 G HA3 -0.208 3.756 3.960 0.007 0.000 0.237 94 G C 0.340 175.199 174.900 -0.067 0.000 1.002 94 G CA 0.018 45.087 45.100 -0.052 0.000 0.702 94 G HN 0.936 nan 8.290 nan 0.000 0.515 95 A N 0.197 122.973 122.820 -0.073 0.000 2.401 95 A HA 0.797 5.122 4.320 0.007 0.000 0.259 95 A C 0.809 178.372 177.584 -0.035 0.000 1.103 95 A CA 1.128 53.127 52.037 -0.063 0.000 0.789 95 A CB 0.464 19.427 19.000 -0.062 0.000 1.035 95 A HN 1.827 nan 8.150 nan 0.000 0.491 96 T N 0.183 114.721 114.554 -0.028 0.000 2.906 96 T HA 0.657 5.011 4.350 0.007 0.000 0.295 96 T C -0.491 174.209 174.700 -0.001 0.000 1.075 96 T CA -0.719 61.372 62.100 -0.015 0.000 1.005 96 T CB 0.912 69.769 68.868 -0.019 0.000 1.136 96 T HN 0.433 nan 8.240 nan 0.000 0.498 97 L N 2.219 123.452 121.223 0.016 0.000 2.312 97 L HA 0.534 4.878 4.340 0.007 0.000 0.281 97 L C 0.099 177.003 176.870 0.056 0.000 1.070 97 L CA -0.749 54.123 54.840 0.053 0.000 0.805 97 L CB 0.872 42.985 42.059 0.090 0.000 1.174 97 L HN 0.697 nan 8.230 nan 0.000 0.434 98 N N 3.754 122.504 118.700 0.084 0.000 2.260 98 N HA 0.624 5.369 4.740 0.007 0.000 0.293 98 N C -1.260 174.345 175.510 0.158 0.000 1.058 98 N CA -0.354 52.711 53.050 0.024 0.000 0.824 98 N CB 2.798 41.283 38.487 -0.004 0.000 1.551 98 N HN 0.371 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 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 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574