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 1fb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIVGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLM 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 0.000 177.300 177.300 0.001 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 Q N 0.935 120.740 119.800 0.007 0.000 2.389 2 Q HA 0.458 4.798 4.340 -0.000 0.000 0.244 2 Q C -0.824 175.181 176.000 0.008 0.000 1.056 2 Q CA -0.367 55.440 55.803 0.006 0.000 0.908 2 Q CB 0.388 29.134 28.738 0.013 0.000 1.273 2 Q HN 0.248 nan 8.270 nan 0.000 0.471 3 V N 5.363 125.275 119.914 -0.002 0.000 2.372 3 V HA 0.163 4.282 4.120 -0.000 0.000 0.261 3 V C 0.620 176.712 176.094 -0.003 0.000 1.055 3 V CA -0.395 61.906 62.300 0.001 0.000 0.930 3 V CB 0.160 31.975 31.823 -0.013 0.000 1.031 3 V HN 0.945 nan 8.190 nan 0.000 0.479 4 T N 3.213 117.783 114.554 0.026 0.000 2.726 4 T HA 0.442 4.792 4.350 -0.000 0.000 0.294 4 T C 0.486 175.163 174.700 -0.038 0.000 1.013 4 T CA -0.432 61.677 62.100 0.014 0.000 0.996 4 T CB 0.781 69.739 68.868 0.151 0.000 1.016 4 T HN 0.378 nan 8.240 nan 0.000 0.529 5 L N -0.724 120.389 121.223 -0.184 0.000 3.110 5 L HA 0.341 4.681 4.340 -0.000 0.000 0.266 5 L C 1.029 177.746 176.870 -0.254 0.000 1.257 5 L CA -0.582 54.135 54.840 -0.206 0.000 1.038 5 L CB -0.314 41.602 42.059 -0.238 0.000 1.395 5 L HN 0.733 nan 8.230 nan 0.000 0.566 6 W N 0.890 122.172 121.300 -0.030 0.000 2.402 6 W HA -0.043 4.616 4.660 -0.000 0.000 0.286 6 W C 1.204 177.709 176.519 -0.022 0.000 1.221 6 W CA 0.525 57.855 57.345 -0.026 0.000 1.257 6 W CB 0.140 29.586 29.460 -0.023 0.000 1.120 6 W HN 0.242 nan 8.180 nan 0.000 0.551 7 Q N -0.816 119.089 119.800 0.175 0.000 2.495 7 Q HA 0.406 4.746 4.340 -0.000 0.000 0.283 7 Q C -0.238 175.784 176.000 0.037 0.000 1.097 7 Q CA -1.123 54.737 55.803 0.094 0.000 0.836 7 Q CB 1.333 30.124 28.738 0.088 0.000 1.426 7 Q HN -0.176 nan 8.270 nan 0.000 0.459 8 R N 1.909 122.421 120.500 0.019 0.000 2.623 8 R HA 0.112 4.452 4.340 -0.000 0.000 0.271 8 R C -2.001 174.298 176.300 -0.002 0.000 1.043 8 R CA -1.086 55.014 56.100 -0.001 0.000 1.083 8 R CB -0.111 30.187 30.300 -0.002 0.000 0.974 8 R HN 0.353 nan 8.270 nan 0.000 0.436 9 P HA 0.110 nan 4.420 nan 0.000 0.256 9 P C -0.761 176.531 177.300 -0.013 0.000 1.689 9 P CA 0.134 63.226 63.100 -0.014 0.000 1.124 9 P CB 0.240 31.924 31.700 -0.026 0.000 1.766 10 L N 3.389 124.608 121.223 -0.007 0.000 2.360 10 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 10 L C 0.847 177.712 176.870 -0.009 0.000 1.057 10 L CA -0.869 53.967 54.840 -0.008 0.000 0.803 10 L CB 1.700 43.757 42.059 -0.003 0.000 1.207 10 L HN 0.162 nan 8.230 nan 0.000 0.445 11 V N -1.825 118.083 119.914 -0.011 0.000 3.202 11 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 11 V C -0.538 175.552 176.094 -0.007 0.000 1.283 11 V CA -0.669 61.624 62.300 -0.011 0.000 1.065 11 V CB 1.936 33.746 31.823 -0.021 0.000 1.079 11 V HN 0.629 nan 8.190 nan 0.000 0.448 12 T N 3.023 117.576 114.554 -0.002 0.000 2.795 12 T HA 0.759 5.109 4.350 -0.000 0.000 0.282 12 T C -0.170 174.532 174.700 0.003 0.000 0.980 12 T CA -0.058 62.042 62.100 0.001 0.000 1.012 12 T CB 0.714 69.584 68.868 0.005 0.000 0.936 12 T HN 0.944 nan 8.240 nan 0.000 0.457 13 I N 0.010 120.580 120.570 0.000 0.000 2.797 13 I HA 0.776 4.945 4.170 -0.000 0.000 0.307 13 I C -0.639 175.478 176.117 -0.000 0.000 1.033 13 I CA -1.179 60.122 61.300 0.002 0.000 1.071 13 I CB 2.113 40.111 38.000 -0.003 0.000 1.255 13 I HN 0.348 nan 8.210 nan 0.000 0.445 14 K N 5.292 125.693 120.400 0.002 0.000 2.463 14 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 14 K C -1.836 174.759 176.600 -0.009 0.000 0.942 14 K CA -0.703 55.583 56.287 -0.003 0.000 0.814 14 K CB 2.171 34.672 32.500 0.002 0.000 1.122 14 K HN 0.849 nan 8.250 nan 0.000 0.425 15 I N 2.185 122.744 120.570 -0.020 0.000 2.743 15 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 15 I C 0.057 176.148 176.117 -0.043 0.000 1.343 15 I CA 0.116 61.398 61.300 -0.031 0.000 1.038 15 I CB 1.919 39.895 38.000 -0.039 0.000 1.311 15 I HN 0.866 nan 8.210 nan 0.000 0.426 16 G N 4.613 113.383 108.800 -0.049 0.000 2.273 16 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.280 16 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.280 16 G C 1.034 175.912 174.900 -0.036 0.000 1.047 16 G CA 0.568 45.635 45.100 -0.055 0.000 0.869 16 G HN 2.199 nan 8.290 nan 0.000 0.502 17 G N -2.045 106.740 108.800 -0.025 0.000 2.166 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 17 G C 0.169 175.059 174.900 -0.017 0.000 0.986 17 G CA 1.413 46.502 45.100 -0.017 0.000 0.683 17 G HN 1.295 nan 8.290 nan 0.000 0.527 18 Q N -1.171 118.617 119.800 -0.021 0.000 2.413 18 Q HA 0.742 5.082 4.340 -0.000 0.000 0.276 18 Q C -0.248 175.743 176.000 -0.016 0.000 1.099 18 Q CA -0.937 54.855 55.803 -0.018 0.000 0.814 18 Q CB 2.082 30.805 28.738 -0.024 0.000 1.379 18 Q HN 0.256 nan 8.270 nan 0.000 0.436 19 L N 1.812 123.028 121.223 -0.012 0.000 2.295 19 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 19 L C -0.408 176.456 176.870 -0.010 0.000 1.035 19 L CA -0.339 54.496 54.840 -0.008 0.000 0.806 19 L CB 0.875 42.932 42.059 -0.004 0.000 1.214 19 L HN 0.420 nan 8.230 nan 0.000 0.426 20 K N 2.199 122.593 120.400 -0.010 0.000 2.509 20 K HA 0.497 4.817 4.320 -0.000 0.000 0.266 20 K C -1.268 175.326 176.600 -0.009 0.000 0.987 20 K CA -1.065 55.215 56.287 -0.012 0.000 0.868 20 K CB 2.473 34.963 32.500 -0.016 0.000 1.421 20 K HN 0.329 nan 8.250 nan 0.000 0.444 21 E N 0.705 120.900 120.200 -0.009 0.000 2.242 21 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 21 E C -0.982 175.613 176.600 -0.009 0.000 1.002 21 E CA -0.560 55.836 56.400 -0.007 0.000 0.841 21 E CB 1.970 31.666 29.700 -0.006 0.000 1.109 21 E HN 0.662 nan 8.360 nan 0.000 0.394 22 A N 2.050 124.864 122.820 -0.010 0.000 2.587 22 A HA 0.540 4.860 4.320 -0.000 0.000 0.293 22 A C -1.536 176.041 177.584 -0.012 0.000 1.087 22 A CA -0.705 51.325 52.037 -0.011 0.000 0.692 22 A CB 1.238 20.231 19.000 -0.012 0.000 1.291 22 A HN 0.409 nan 8.150 nan 0.000 0.407 23 L N 1.433 122.648 121.223 -0.013 0.000 2.275 23 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 23 L C -0.671 176.188 176.870 -0.017 0.000 1.046 23 L CA -0.268 54.563 54.840 -0.015 0.000 0.805 23 L CB 0.758 42.808 42.059 -0.014 0.000 1.193 23 L HN 0.604 nan 8.230 nan 0.000 0.426 24 L N 5.104 126.314 121.223 -0.021 0.000 2.407 24 L HA 0.188 4.527 4.340 -0.000 0.000 0.282 24 L C -0.340 176.516 176.870 -0.023 0.000 1.110 24 L CA 0.023 54.849 54.840 -0.024 0.000 0.863 24 L CB 0.091 42.132 42.059 -0.029 0.000 1.207 24 L HN 0.595 nan 8.230 nan 0.000 0.454 25 D N 2.014 122.403 120.400 -0.019 0.000 2.473 25 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 25 D C 1.328 177.618 176.300 -0.016 0.000 1.089 25 D CA -0.328 53.661 54.000 -0.019 0.000 0.883 25 D CB 1.258 42.049 40.800 -0.015 0.000 1.029 25 D HN 0.546 nan 8.370 nan 0.000 0.517 26 T N -0.346 114.197 114.554 -0.018 0.000 3.098 26 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 26 T C 1.550 176.244 174.700 -0.010 0.000 1.145 26 T CA 0.576 62.668 62.100 -0.013 0.000 1.092 26 T CB 0.130 68.990 68.868 -0.012 0.000 0.908 26 T HN 0.281 nan 8.240 nan 0.000 0.526 27 G N 0.265 109.057 108.800 -0.013 0.000 3.126 27 G HA2 0.544 4.503 3.960 -0.000 0.000 0.224 27 G HA3 0.544 4.503 3.960 -0.000 0.000 0.224 27 G C 0.408 175.302 174.900 -0.011 0.000 1.142 27 G CA 0.005 45.097 45.100 -0.012 0.000 0.759 27 G HN 0.777 nan 8.290 nan 0.000 0.550 28 A N 0.480 123.295 122.820 -0.009 0.000 2.260 28 A HA 0.533 4.852 4.320 -0.000 0.000 0.314 28 A C 0.632 178.216 177.584 -0.000 0.000 1.257 28 A CA -0.450 51.583 52.037 -0.006 0.000 0.871 28 A CB 0.815 19.812 19.000 -0.006 0.000 1.166 28 A HN 0.032 nan 8.150 nan 0.000 0.522 29 D N 0.920 121.322 120.400 0.002 0.000 2.183 29 D HA -0.033 4.606 4.640 -0.000 0.000 0.203 29 D C -0.004 176.303 176.300 0.013 0.000 0.969 29 D CA 1.434 55.438 54.000 0.008 0.000 0.842 29 D CB 0.294 41.100 40.800 0.010 0.000 0.957 29 D HN 0.605 nan 8.370 nan 0.000 0.484 30 D N -0.702 119.707 120.400 0.014 0.000 2.449 30 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 30 D C -0.314 175.997 176.300 0.018 0.000 1.050 30 D CA -0.299 53.713 54.000 0.021 0.000 1.024 30 D CB 1.344 42.161 40.800 0.028 0.000 1.218 30 D HN -0.293 nan 8.370 nan 0.000 0.566 31 T N 0.481 115.049 114.554 0.023 0.000 2.758 31 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 31 T C -0.356 174.358 174.700 0.023 0.000 0.981 31 T CA -0.510 61.602 62.100 0.019 0.000 0.965 31 T CB 0.788 69.668 68.868 0.020 0.000 0.927 31 T HN 0.028 nan 8.240 nan 0.000 0.448 32 V N 5.724 125.646 119.914 0.014 0.000 2.443 32 V HA 0.495 4.615 4.120 -0.000 0.000 0.293 32 V C -0.313 175.783 176.094 0.003 0.000 1.021 32 V CA -0.887 61.422 62.300 0.015 0.000 0.848 32 V CB 1.313 33.144 31.823 0.013 0.000 0.998 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 3.747 124.969 121.223 -0.001 0.000 2.334 33 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 33 L C 0.763 177.620 176.870 -0.021 0.000 1.020 33 L CA -0.752 54.079 54.840 -0.016 0.000 0.812 33 L CB 1.646 43.688 42.059 -0.029 0.000 1.264 33 L HN 0.803 nan 8.230 nan 0.000 0.439 34 E N 0.646 120.831 120.200 -0.025 0.000 2.438 34 E HA -0.032 4.317 4.350 -0.000 0.000 0.261 34 E C -0.464 176.112 176.600 -0.039 0.000 1.103 34 E CA -0.659 55.725 56.400 -0.027 0.000 0.959 34 E CB 0.610 30.295 29.700 -0.024 0.000 0.958 34 E HN 0.427 nan 8.360 nan 0.000 0.447 35 E N 1.550 121.726 120.200 -0.040 0.000 2.529 35 E HA 0.021 4.371 4.350 -0.000 0.000 0.259 35 E C -0.300 176.266 176.600 -0.057 0.000 0.966 35 E CA 0.829 57.197 56.400 -0.052 0.000 0.937 35 E CB 0.166 29.838 29.700 -0.047 0.000 0.923 35 E HN 0.542 nan 8.360 nan 0.000 0.468 36 M N 0.680 120.235 119.600 -0.075 0.000 2.949 36 M HA 0.456 4.935 4.480 -0.000 0.000 0.270 36 M C -1.264 174.975 176.300 -0.101 0.000 1.221 36 M CA -0.848 54.404 55.300 -0.080 0.000 0.818 36 M CB 1.553 34.100 32.600 -0.088 0.000 1.635 36 M HN 0.113 nan 8.290 nan 0.000 0.492 37 S N 1.759 117.405 115.700 -0.090 0.000 2.438 37 S HA 0.741 5.211 4.470 -0.000 0.000 0.293 37 S C -0.756 173.759 174.600 -0.141 0.000 1.141 37 S CA -0.739 57.410 58.200 -0.084 0.000 1.080 37 S CB 0.611 63.787 63.200 -0.039 0.000 0.978 37 S HN 0.488 nan 8.310 nan 0.000 0.479 38 L N 4.298 125.394 121.223 -0.212 0.000 2.354 38 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 38 L C -2.122 174.680 176.870 -0.114 0.000 1.005 38 L CA -2.275 52.370 54.840 -0.325 0.000 0.819 38 L CB 2.306 43.829 42.059 -0.893 0.000 1.311 38 L HN 0.423 nan 8.230 nan 0.000 0.423 39 P HA 0.394 nan 4.420 nan 0.000 0.280 39 P C -0.358 177.040 177.300 0.164 0.000 1.300 39 P CA 0.184 63.319 63.100 0.059 0.000 0.785 39 P CB 1.161 32.877 31.700 0.027 0.000 0.874 40 G N 1.955 110.908 108.800 0.255 0.000 2.369 40 G HA2 0.140 4.100 3.960 -0.000 0.000 0.293 40 G HA3 0.140 4.100 3.960 -0.000 0.000 0.293 40 G C -1.633 173.451 174.900 0.307 0.000 1.301 40 G CA -0.900 44.376 45.100 0.294 0.000 0.913 40 G HN 0.545 nan 8.290 nan 0.000 0.540 41 R N 0.410 121.012 120.500 0.170 0.000 2.407 41 R HA 0.639 4.978 4.340 -0.000 0.000 0.303 41 R C -0.432 175.835 176.300 -0.056 0.000 0.981 41 R CA -0.853 55.256 56.100 0.014 0.000 0.905 41 R CB 0.724 30.993 30.300 -0.051 0.000 1.099 41 R HN 0.784 nan 8.270 nan 0.000 0.459 42 W N 2.537 123.664 121.300 -0.289 0.000 2.962 42 W HA 0.594 5.254 4.660 -0.000 0.000 0.341 42 W C -1.261 175.105 176.519 -0.255 0.000 1.155 42 W CA -0.980 56.078 57.345 -0.477 0.000 1.165 42 W CB 0.811 29.728 29.460 -0.905 0.000 1.435 42 W HN 0.290 nan 8.180 nan 0.000 0.546 43 K N 1.474 121.921 120.400 0.078 0.000 2.267 43 K HA 0.570 4.890 4.320 -0.000 0.000 0.246 43 K C -2.659 174.127 176.600 0.310 0.000 0.954 43 K CA -1.775 54.532 56.287 0.033 0.000 0.824 43 K CB 2.156 34.648 32.500 -0.013 0.000 1.167 43 K HN -0.030 nan 8.250 nan 0.000 0.431 44 P HA 0.260 nan 4.420 nan 0.000 0.276 44 P C -1.288 176.092 177.300 0.133 0.000 1.252 44 P CA -0.616 62.649 63.100 0.275 0.000 0.802 44 P CB 0.749 32.578 31.700 0.215 0.000 1.035 45 K N 0.924 121.385 120.400 0.101 0.000 2.568 45 K HA 0.521 4.841 4.320 -0.000 0.000 0.273 45 K C -1.523 175.117 176.600 0.066 0.000 0.951 45 K CA -0.642 55.687 56.287 0.071 0.000 0.854 45 K CB 1.334 33.877 32.500 0.070 0.000 1.424 45 K HN 0.355 nan 8.250 nan 0.000 0.427 46 M N 4.720 124.360 119.600 0.066 0.000 2.383 46 M HA 0.494 4.973 4.480 -0.000 0.000 0.325 46 M C -0.255 176.140 176.300 0.158 0.000 1.092 46 M CA -0.727 54.630 55.300 0.096 0.000 0.961 46 M CB 1.080 33.698 32.600 0.030 0.000 1.672 46 M HN 0.617 nan 8.290 nan 0.000 0.438 47 I N 0.102 120.789 120.570 0.195 0.000 3.145 47 I HA 0.920 5.090 4.170 -0.000 0.000 0.313 47 I C -1.225 174.996 176.117 0.172 0.000 1.122 47 I CA -1.116 60.281 61.300 0.162 0.000 0.987 47 I CB 2.439 40.488 38.000 0.082 0.000 1.236 47 I HN 0.422 nan 8.210 nan 0.000 0.453 48 V N 1.482 121.404 119.914 0.013 0.000 2.925 48 V HA 0.952 5.072 4.120 -0.000 0.000 0.311 48 V C -0.225 175.771 176.094 -0.163 0.000 1.104 48 V CA 0.235 62.401 62.300 -0.225 0.000 0.954 48 V CB 1.852 33.309 31.823 -0.610 0.000 1.022 48 V HN 1.185 nan 8.190 nan 0.000 0.427 49 G N 3.359 112.052 108.800 -0.178 0.000 3.086 49 G HA2 0.449 4.409 3.960 -0.000 0.000 0.282 49 G HA3 0.449 4.409 3.960 -0.000 0.000 0.282 49 G C 0.569 175.390 174.900 -0.131 0.000 1.343 49 G CA -0.252 44.780 45.100 -0.115 0.000 0.895 49 G HN 0.739 nan 8.290 nan 0.000 0.557 50 I N 0.327 120.844 120.570 -0.088 0.000 2.236 50 I HA -0.201 3.969 4.170 -0.000 0.000 0.249 50 I C 2.470 178.538 176.117 -0.082 0.000 1.102 50 I CA 1.963 63.217 61.300 -0.077 0.000 1.365 50 I CB 0.105 38.074 38.000 -0.052 0.000 1.051 50 I HN 0.534 nan 8.210 nan 0.000 0.420 51 G N -0.629 108.125 108.800 -0.077 0.000 3.042 51 G HA2 0.454 4.414 3.960 -0.000 0.000 0.212 51 G HA3 0.454 4.414 3.960 -0.000 0.000 0.212 51 G C 0.520 175.371 174.900 -0.082 0.000 1.166 51 G CA 0.553 45.616 45.100 -0.062 0.000 0.767 51 G HN 0.647 nan 8.290 nan 0.000 0.546 52 G N -0.814 107.887 108.800 -0.165 0.000 2.293 52 G HA2 0.169 4.129 3.960 -0.000 0.000 0.282 52 G HA3 0.169 4.129 3.960 -0.000 0.000 0.282 52 G C -0.925 173.798 174.900 -0.295 0.000 1.299 52 G CA -1.094 43.862 45.100 -0.240 0.000 1.018 52 G HN 0.168 nan 8.290 nan 0.000 0.478 53 F N 0.802 120.754 119.950 0.003 0.000 2.377 53 F HA 0.800 5.327 4.527 -0.000 0.000 0.328 53 F C 1.132 176.934 175.800 0.004 0.000 1.094 53 F CA -0.302 57.701 58.000 0.004 0.000 1.093 53 F CB 1.550 40.553 39.000 0.006 0.000 1.214 53 F HN 0.612 nan 8.300 nan 0.000 0.518 54 I N -0.923 119.775 120.570 0.213 0.000 2.769 54 I HA 0.551 4.721 4.170 -0.000 0.000 0.298 54 I C -1.310 174.872 176.117 0.108 0.000 1.128 54 I CA -1.156 60.215 61.300 0.117 0.000 1.031 54 I CB 2.320 40.358 38.000 0.062 0.000 1.235 54 I HN 0.485 nan 8.210 nan 0.000 0.423 55 K N 4.628 125.068 120.400 0.067 0.000 2.213 55 K HA 0.701 5.021 4.320 -0.000 0.000 0.270 55 K C -0.875 175.740 176.600 0.025 0.000 1.002 55 K CA -0.610 55.707 56.287 0.049 0.000 0.868 55 K CB 1.638 34.159 32.500 0.035 0.000 1.093 55 K HN 0.682 nan 8.250 nan 0.000 0.454 56 V N 0.802 120.733 119.914 0.029 0.000 3.126 56 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 56 V C -0.854 175.234 176.094 -0.010 0.000 1.138 56 V CA -1.267 61.035 62.300 0.002 0.000 1.034 56 V CB 1.775 33.614 31.823 0.027 0.000 1.075 56 V HN 0.741 nan 8.190 nan 0.000 0.442 57 R N 1.652 122.107 120.500 -0.075 0.000 2.255 57 R HA 0.445 4.785 4.340 -0.000 0.000 0.326 57 R C -0.506 175.790 176.300 -0.007 0.000 0.986 57 R CA -0.378 55.640 56.100 -0.137 0.000 0.847 57 R CB 1.591 31.548 30.300 -0.572 0.000 1.111 57 R HN 0.883 nan 8.270 nan 0.000 0.452 58 Q N 3.164 122.987 119.800 0.040 0.000 2.267 58 Q HA 0.181 4.521 4.340 -0.000 0.000 0.255 58 Q C -1.389 174.575 176.000 -0.061 0.000 0.923 58 Q CA -0.263 55.568 55.803 0.047 0.000 0.925 58 Q CB 0.727 29.502 28.738 0.062 0.000 1.195 58 Q HN 0.508 nan 8.270 nan 0.000 0.417 59 Y N 2.363 122.725 120.300 0.104 0.000 2.364 59 Y HA 0.321 4.871 4.550 -0.000 0.000 0.340 59 Y C -0.799 175.144 175.900 0.070 0.000 0.975 59 Y CA -0.657 57.505 58.100 0.103 0.000 1.089 59 Y CB 1.993 40.498 38.460 0.075 0.000 1.192 59 Y HN 0.680 nan 8.280 nan 0.000 0.454 60 D N 0.908 121.425 120.400 0.195 0.000 2.350 60 D HA 0.386 5.026 4.640 -0.000 0.000 0.238 60 D C -0.740 175.629 176.300 0.115 0.000 0.989 60 D CA -0.696 53.378 54.000 0.124 0.000 0.921 60 D CB 1.198 42.044 40.800 0.077 0.000 1.297 60 D HN 0.316 nan 8.370 nan 0.000 0.490 61 Q N 0.161 120.010 119.800 0.081 0.000 2.475 61 Q HA -0.135 4.204 4.340 -0.000 0.000 0.280 61 Q C -1.206 174.834 176.000 0.066 0.000 1.234 61 Q CA 0.415 56.257 55.803 0.064 0.000 0.873 61 Q CB -0.828 27.945 28.738 0.057 0.000 1.256 61 Q HN 0.400 nan 8.270 nan 0.000 0.475 62 I N 0.932 121.543 120.570 0.069 0.000 2.365 62 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 62 I C 0.585 176.719 176.117 0.029 0.000 1.004 62 I CA -0.889 60.440 61.300 0.047 0.000 1.311 62 I CB 0.807 38.830 38.000 0.039 0.000 1.401 62 I HN 0.239 nan 8.210 nan 0.000 0.491 63 L N 8.533 129.767 121.223 0.018 0.000 2.290 63 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 63 L C -0.588 176.287 176.870 0.008 0.000 1.078 63 L CA 0.238 55.088 54.840 0.015 0.000 0.815 63 L CB 0.821 42.888 42.059 0.013 0.000 1.162 63 L HN 0.564 nan 8.230 nan 0.000 0.435 64 I N 3.799 124.377 120.570 0.013 0.000 2.607 64 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 64 I C -1.132 174.998 176.117 0.022 0.000 1.129 64 I CA -0.367 60.939 61.300 0.009 0.000 1.042 64 I CB 1.754 39.758 38.000 0.005 0.000 1.242 64 I HN 0.693 nan 8.210 nan 0.000 0.421 65 E N 7.861 128.074 120.200 0.022 0.000 2.134 65 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 65 E C -1.051 175.575 176.600 0.043 0.000 0.959 65 E CA -0.536 55.889 56.400 0.040 0.000 0.783 65 E CB 2.041 31.761 29.700 0.033 0.000 1.095 65 E HN 0.485 nan 8.360 nan 0.000 0.399 66 I N 2.656 123.263 120.570 0.063 0.000 2.330 66 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 66 I C 0.047 176.195 176.117 0.053 0.000 1.025 66 I CA -0.659 60.660 61.300 0.032 0.000 1.197 66 I CB 1.060 39.059 38.000 -0.000 0.000 1.358 66 I HN 0.729 nan 8.210 nan 0.000 0.467 67 C N 5.584 124.914 119.300 0.050 0.000 4.235 67 C HA -0.179 4.281 4.460 -0.000 0.000 0.301 67 C C 1.631 176.755 174.990 0.222 0.000 1.409 67 C CA 0.845 59.909 59.018 0.075 0.000 2.024 67 C CB -2.254 25.485 27.740 -0.002 0.000 1.286 67 C HN 1.276 nan 8.230 nan 0.000 0.746 68 G N -0.927 107.977 108.800 0.174 0.000 2.199 68 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 68 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 68 G C -0.317 174.647 174.900 0.106 0.000 0.982 68 G CA 0.625 45.806 45.100 0.135 0.000 0.632 68 G HN 0.910 nan 8.290 nan 0.000 0.529 69 H N 1.347 120.418 119.070 0.002 0.000 2.640 69 H HA 0.535 5.091 4.556 -0.000 0.000 0.297 69 H C 0.631 175.960 175.328 0.003 0.000 1.073 69 H CA -0.324 55.725 56.048 0.003 0.000 1.305 69 H CB 0.800 30.564 29.762 0.003 0.000 1.404 69 H HN 0.259 nan 8.280 nan 0.000 0.459 70 K N 1.940 122.378 120.400 0.064 0.000 2.355 70 K HA 0.574 4.893 4.320 -0.000 0.000 0.270 70 K C -0.278 176.355 176.600 0.056 0.000 1.003 70 K CA -0.190 56.124 56.287 0.045 0.000 0.957 70 K CB 0.766 33.276 32.500 0.016 0.000 0.939 70 K HN 0.708 nan 8.250 nan 0.000 0.482 71 A N 3.310 126.156 122.820 0.044 0.000 2.547 71 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 71 A C -1.160 176.442 177.584 0.031 0.000 1.056 71 A CA -0.778 51.283 52.037 0.040 0.000 0.688 71 A CB 1.102 20.128 19.000 0.042 0.000 1.282 71 A HN 0.593 nan 8.150 nan 0.000 0.400 72 I N 1.428 122.016 120.570 0.030 0.000 2.465 72 I HA 0.745 4.915 4.170 -0.000 0.000 0.291 72 I C 0.574 176.711 176.117 0.033 0.000 1.014 72 I CA -0.229 61.089 61.300 0.030 0.000 1.093 72 I CB 2.074 40.091 38.000 0.029 0.000 1.267 72 I HN 1.025 nan 8.210 nan 0.000 0.431 73 G N 3.373 112.196 108.800 0.039 0.000 2.428 73 G HA2 0.254 4.214 3.960 -0.000 0.000 0.304 73 G HA3 0.254 4.214 3.960 -0.000 0.000 0.304 73 G C -1.360 173.576 174.900 0.058 0.000 1.303 73 G CA -0.465 44.661 45.100 0.044 0.000 0.825 73 G HN 0.345 nan 8.290 nan 0.000 0.484 74 T N 0.465 115.056 114.554 0.062 0.000 2.794 74 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 74 T C -0.057 174.694 174.700 0.086 0.000 0.949 74 T CA -0.006 62.144 62.100 0.083 0.000 1.101 74 T CB 1.190 70.100 68.868 0.071 0.000 0.905 74 T HN 0.506 nan 8.240 nan 0.000 0.516 75 V N 5.261 125.250 119.914 0.124 0.000 2.555 75 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 75 V C -0.216 175.972 176.094 0.157 0.000 1.038 75 V CA -0.907 61.457 62.300 0.108 0.000 0.887 75 V CB 1.790 33.653 31.823 0.066 0.000 0.991 75 V HN 0.704 nan 8.190 nan 0.000 0.434 76 L N 4.765 126.051 121.223 0.105 0.000 2.296 76 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 76 L C -0.713 176.206 176.870 0.081 0.000 1.023 76 L CA -0.721 54.183 54.840 0.107 0.000 0.812 76 L CB 1.844 43.944 42.059 0.068 0.000 1.223 76 L HN 0.328 nan 8.230 nan 0.000 0.421 77 V N 2.382 122.355 119.914 0.097 0.000 2.459 77 V HA 0.937 5.057 4.120 -0.000 0.000 0.295 77 V C 0.416 176.503 176.094 -0.012 0.000 1.029 77 V CA -0.175 62.144 62.300 0.031 0.000 0.874 77 V CB 1.451 33.294 31.823 0.033 0.000 0.985 77 V HN 1.006 nan 8.190 nan 0.000 0.438 78 G N 4.964 113.751 108.800 -0.023 0.000 2.342 78 G HA2 0.382 4.342 3.960 -0.000 0.000 0.297 78 G HA3 0.382 4.342 3.960 -0.000 0.000 0.297 78 G C -3.103 171.784 174.900 -0.020 0.000 1.313 78 G CA -0.565 44.517 45.100 -0.029 0.000 0.830 78 G HN 0.414 nan 8.290 nan 0.000 0.506 79 P HA 0.154 nan 4.420 nan 0.000 0.235 79 P C 0.075 177.372 177.300 -0.005 0.000 1.720 79 P CA 0.612 63.706 63.100 -0.010 0.000 1.003 79 P CB -0.295 31.402 31.700 -0.004 0.000 1.968 80 T N 1.857 116.407 114.554 -0.007 0.000 2.795 80 T HA 0.357 4.706 4.350 -0.000 0.000 0.282 80 T C -1.056 173.639 174.700 -0.008 0.000 0.980 80 T CA -2.171 59.926 62.100 -0.006 0.000 1.012 80 T CB 1.046 69.910 68.868 -0.005 0.000 0.936 80 T HN 0.052 nan 8.240 nan 0.000 0.457 81 P HA 0.083 nan 4.420 nan 0.000 0.225 81 P C 0.201 177.496 177.300 -0.009 0.000 1.148 81 P CA 0.395 63.490 63.100 -0.008 0.000 0.779 81 P CB 0.288 31.984 31.700 -0.007 0.000 0.780 82 V N 0.328 120.237 119.914 -0.010 0.000 2.851 82 V HA 0.307 4.426 4.120 -0.000 0.000 0.307 82 V C -1.209 174.879 176.094 -0.010 0.000 1.129 82 V CA -1.094 61.200 62.300 -0.010 0.000 0.932 82 V CB 2.115 33.932 31.823 -0.010 0.000 1.024 82 V HN -0.140 nan 8.190 nan 0.000 0.426 83 N N 5.703 124.396 118.700 -0.012 0.000 2.468 83 N HA 0.369 5.109 4.740 -0.000 0.000 0.265 83 N C -0.661 174.843 175.510 -0.010 0.000 1.199 83 N CA 0.436 53.479 53.050 -0.012 0.000 0.928 83 N CB 0.865 39.343 38.487 -0.014 0.000 1.059 83 N HN 0.588 nan 8.380 nan 0.000 0.467 84 I N 3.117 123.682 120.570 -0.008 0.000 2.406 84 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 84 I C -0.215 175.900 176.117 -0.005 0.000 0.999 84 I CA -0.808 60.487 61.300 -0.007 0.000 1.124 84 I CB 1.666 39.663 38.000 -0.006 0.000 1.289 84 I HN 0.140 nan 8.210 nan 0.000 0.441 85 I N 5.452 126.018 120.570 -0.007 0.000 2.297 85 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 85 I C 0.933 177.047 176.117 -0.005 0.000 1.033 85 I CA 0.052 61.349 61.300 -0.005 0.000 1.253 85 I CB 0.531 38.524 38.000 -0.011 0.000 1.396 85 I HN 0.626 nan 8.210 nan 0.000 0.476 86 G N 5.859 114.660 108.800 0.001 0.000 2.543 86 G HA2 0.309 4.269 3.960 -0.000 0.000 0.290 86 G HA3 0.309 4.269 3.960 -0.000 0.000 0.290 86 G C 0.898 175.800 174.900 0.002 0.000 1.310 86 G CA -0.509 44.592 45.100 0.002 0.000 1.025 86 G HN 0.577 nan 8.290 nan 0.000 0.502 87 R N 0.054 120.555 120.500 0.003 0.000 2.193 87 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 87 R C 2.414 178.719 176.300 0.008 0.000 1.110 87 R CA 1.280 57.382 56.100 0.004 0.000 0.988 87 R CB -0.104 30.198 30.300 0.004 0.000 0.871 87 R HN 0.703 nan 8.270 nan 0.000 0.458 88 N N 1.216 119.923 118.700 0.012 0.000 2.120 88 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 88 N C 1.615 177.135 175.510 0.016 0.000 1.024 88 N CA 1.559 54.618 53.050 0.016 0.000 0.852 88 N CB -0.458 38.042 38.487 0.021 0.000 1.003 88 N HN 0.258 nan 8.380 nan 0.000 0.424 89 L N -0.540 120.691 121.223 0.014 0.000 2.307 89 L HA 0.218 4.558 4.340 -0.000 0.000 0.211 89 L C 2.708 179.583 176.870 0.009 0.000 1.099 89 L CA 0.164 55.013 54.840 0.015 0.000 0.816 89 L CB -0.204 41.864 42.059 0.015 0.000 0.952 89 L HN 0.044 nan 8.230 nan 0.000 0.455 90 M N -0.153 119.448 119.600 0.002 0.000 2.159 90 M HA -0.183 4.296 4.480 -0.000 0.000 0.263 90 M C 2.422 178.721 176.300 -0.001 0.000 1.063 90 M CA 2.319 57.615 55.300 -0.006 0.000 1.110 90 M CB -0.472 32.121 32.600 -0.011 0.000 1.374 90 M HN 0.422 nan 8.290 nan 0.000 0.411 91 T N -1.915 112.642 114.554 0.006 0.000 2.833 91 T HA -0.166 4.183 4.350 -0.000 0.000 0.269 91 T C 1.621 176.330 174.700 0.015 0.000 1.054 91 T CA 1.061 63.166 62.100 0.010 0.000 1.135 91 T CB -0.444 68.431 68.868 0.011 0.000 0.869 91 T HN 0.479 nan 8.240 nan 0.000 0.466 92 Q N 0.914 120.725 119.800 0.018 0.000 2.167 92 Q HA 0.049 4.388 4.340 -0.000 0.000 0.202 92 Q C 2.435 178.457 176.000 0.037 0.000 0.970 92 Q CA 1.479 57.298 55.803 0.027 0.000 0.855 92 Q CB -0.431 28.324 28.738 0.028 0.000 0.911 92 Q HN 0.849 nan 8.270 nan 0.000 0.438 93 I N -4.415 116.174 120.570 0.031 0.000 3.728 93 I HA 0.330 4.500 4.170 -0.000 0.000 0.307 93 I C 0.927 177.062 176.117 0.030 0.000 1.276 93 I CA 0.688 62.015 61.300 0.045 0.000 1.285 93 I CB 0.225 38.225 38.000 -0.000 0.000 1.038 93 I HN 0.162 nan 8.210 nan 0.000 0.445 94 G N 1.209 110.019 108.800 0.017 0.000 2.130 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 94 G C 0.209 175.107 174.900 -0.003 0.000 0.999 94 G CA -0.052 45.056 45.100 0.014 0.000 0.686 94 G HN 0.496 nan 8.290 nan 0.000 0.515 95 C N -0.168 119.122 119.300 -0.015 0.000 2.649 95 C HA 0.891 5.350 4.460 -0.000 0.000 0.377 95 C C 1.014 176.000 174.990 -0.008 0.000 1.321 95 C CA 1.032 60.037 59.018 -0.022 0.000 2.368 95 C CB 1.176 28.898 27.740 -0.030 0.000 2.597 95 C HN 1.098 nan 8.230 nan 0.000 0.678 96 T N 0.916 115.466 114.554 -0.007 0.000 2.927 96 T HA 0.333 4.683 4.350 -0.000 0.000 0.350 96 T C -1.572 173.131 174.700 0.005 0.000 1.746 96 T CA -0.644 61.459 62.100 0.004 0.000 1.081 96 T CB 0.258 69.132 68.868 0.010 0.000 1.551 96 T HN 0.548 nan 8.240 nan 0.000 0.489 97 L N 3.375 124.609 121.223 0.017 0.000 2.375 97 L HA 0.570 4.910 4.340 -0.000 0.000 0.271 97 L C 0.532 177.430 176.870 0.046 0.000 1.107 97 L CA -0.818 54.035 54.840 0.022 0.000 0.806 97 L CB 0.945 43.028 42.059 0.040 0.000 1.146 97 L HN 0.615 nan 8.230 nan 0.000 0.447 98 N N 2.015 120.734 118.700 0.032 0.000 2.354 98 N HA 0.399 5.139 4.740 -0.000 0.000 0.287 98 N C -1.244 174.305 175.510 0.065 0.000 1.016 98 N CA -0.334 52.750 53.050 0.056 0.000 0.871 98 N CB 2.210 40.711 38.487 0.024 0.000 1.299 98 N HN 0.242 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574