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 2qi7_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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.748 120.559 119.800 0.018 0.000 2.333 2 Q HA 0.719 5.058 4.340 -0.002 0.000 0.267 2 Q C -1.272 174.738 176.000 0.017 0.000 1.012 2 Q CA -0.654 55.157 55.803 0.014 0.000 0.824 2 Q CB 1.146 29.896 28.738 0.019 0.000 1.290 2 Q HN 0.415 nan 8.270 nan 0.000 0.449 3 I N 3.908 124.481 120.570 0.006 0.000 2.382 3 I HA 0.265 4.434 4.170 -0.002 0.000 0.286 3 I C 0.392 176.505 176.117 -0.007 0.000 1.002 3 I CA -0.676 60.629 61.300 0.009 0.000 1.135 3 I CB 1.755 39.755 38.000 -0.000 0.000 1.288 3 I HN 0.696 nan 8.210 nan 0.000 0.448 4 T N 3.526 118.085 114.554 0.009 0.000 2.816 4 T HA 0.464 4.813 4.350 -0.002 0.000 0.282 4 T C 0.453 175.103 174.700 -0.084 0.000 0.993 4 T CA -0.553 61.512 62.100 -0.059 0.000 0.994 4 T CB 1.288 70.144 68.868 -0.021 0.000 1.025 4 T HN 0.473 nan 8.240 nan 0.000 0.529 5 L N -0.243 120.841 121.223 -0.232 0.000 3.066 5 L HA 0.329 4.668 4.340 -0.002 0.000 0.265 5 L C 1.158 177.942 176.870 -0.143 0.000 1.232 5 L CA -0.585 54.154 54.840 -0.169 0.000 1.031 5 L CB -0.243 41.702 42.059 -0.190 0.000 1.379 5 L HN 0.773 nan 8.230 nan 0.000 0.563 6 W N 1.790 123.083 121.300 -0.012 0.000 2.350 6 W HA -0.139 4.520 4.660 -0.002 0.000 0.289 6 W C 1.403 177.915 176.519 -0.012 0.000 1.215 6 W CA 0.566 57.904 57.345 -0.012 0.000 1.236 6 W CB 0.117 29.572 29.460 -0.009 0.000 1.130 6 W HN 0.145 nan 8.180 nan 0.000 0.541 7 K N -0.209 120.318 120.400 0.212 0.000 2.378 7 K HA 0.555 4.874 4.320 -0.002 0.000 0.244 7 K C -0.362 176.273 176.600 0.059 0.000 1.039 7 K CA -1.035 55.322 56.287 0.116 0.000 0.863 7 K CB 0.938 33.498 32.500 0.101 0.000 1.326 7 K HN -0.270 nan 8.250 nan 0.000 0.460 8 R N 1.279 121.801 120.500 0.037 0.000 2.538 8 R HA 0.058 4.397 4.340 -0.002 0.000 0.282 8 R C -1.859 174.449 176.300 0.014 0.000 1.009 8 R CA -1.167 54.942 56.100 0.016 0.000 1.063 8 R CB -0.029 30.277 30.300 0.010 0.000 0.945 8 R HN 0.482 nan 8.270 nan 0.000 0.414 9 P HA 0.025 nan 4.420 nan 0.000 0.226 9 P C -0.688 176.611 177.300 -0.001 0.000 1.783 9 P CA 0.241 63.341 63.100 -0.001 0.000 0.980 9 P CB 0.039 31.731 31.700 -0.013 0.000 1.967 10 L N 2.074 123.300 121.223 0.005 0.000 2.349 10 L HA 0.400 4.739 4.340 -0.002 0.000 0.275 10 L C 0.920 177.793 176.870 0.005 0.000 1.115 10 L CA -0.594 54.248 54.840 0.004 0.000 0.820 10 L CB 1.262 43.325 42.059 0.006 0.000 1.135 10 L HN 0.082 nan 8.230 nan 0.000 0.445 11 V N -0.705 119.211 119.914 0.003 0.000 3.130 11 V HA 0.564 4.683 4.120 -0.002 0.000 0.310 11 V C -0.122 175.976 176.094 0.006 0.000 1.158 11 V CA -0.726 61.577 62.300 0.006 0.000 1.029 11 V CB 1.902 33.728 31.823 0.005 0.000 1.057 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 4.481 119.042 114.554 0.011 0.000 2.794 12 T HA 0.624 4.973 4.350 -0.002 0.000 0.296 12 T C 0.068 174.774 174.700 0.011 0.000 0.949 12 T CA 0.200 62.305 62.100 0.009 0.000 1.101 12 T CB 0.113 68.988 68.868 0.011 0.000 0.905 12 T HN 0.921 nan 8.240 nan 0.000 0.516 13 I N 0.499 121.072 120.570 0.005 0.000 2.797 13 I HA 0.800 4.969 4.170 -0.002 0.000 0.307 13 I C -0.362 175.755 176.117 0.001 0.000 1.033 13 I CA -1.461 59.842 61.300 0.006 0.000 1.071 13 I CB 2.154 40.154 38.000 0.001 0.000 1.255 13 I HN 0.401 nan 8.210 nan 0.000 0.445 14 R N 4.497 124.998 120.500 0.001 0.000 2.575 14 R HA 0.689 5.028 4.340 -0.002 0.000 0.293 14 R C -1.871 174.423 176.300 -0.010 0.000 0.983 14 R CA -0.727 55.370 56.100 -0.005 0.000 0.887 14 R CB 2.184 32.484 30.300 -0.001 0.000 1.184 14 R HN 0.938 nan 8.270 nan 0.000 0.445 15 I N 5.332 125.890 120.570 -0.020 0.000 2.517 15 I HA 0.416 4.585 4.170 -0.002 0.000 0.280 15 I C 0.312 176.408 176.117 -0.034 0.000 1.061 15 I CA 0.401 61.684 61.300 -0.030 0.000 1.091 15 I CB 1.052 39.027 38.000 -0.043 0.000 1.205 15 I HN 0.963 nan 8.210 nan 0.000 0.459 16 G N 5.121 113.905 108.800 -0.027 0.000 2.583 16 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.292 16 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.292 16 G C 0.728 175.616 174.900 -0.020 0.000 1.203 16 G CA 0.207 45.292 45.100 -0.025 0.000 0.987 16 G HN 1.263 nan 8.290 nan 0.000 0.554 17 G N -0.074 108.713 108.800 -0.021 0.000 3.440 17 G HA2 0.457 4.416 3.960 -0.002 0.000 0.263 17 G HA3 0.457 4.416 3.960 -0.002 0.000 0.263 17 G C 0.355 175.244 174.900 -0.019 0.000 1.236 17 G CA 0.625 45.715 45.100 -0.017 0.000 0.927 17 G HN 0.544 nan 8.290 nan 0.000 0.530 18 Q N 0.391 120.178 119.800 -0.023 0.000 2.325 18 Q HA 0.451 4.790 4.340 -0.002 0.000 0.270 18 Q C -1.191 174.798 176.000 -0.019 0.000 1.020 18 Q CA -0.579 55.211 55.803 -0.023 0.000 0.785 18 Q CB 2.641 31.359 28.738 -0.033 0.000 1.259 18 Q HN 0.060 nan 8.270 nan 0.000 0.452 19 L N 2.732 123.946 121.223 -0.014 0.000 2.309 19 L HA 0.515 4.854 4.340 -0.002 0.000 0.282 19 L C 0.030 176.893 176.870 -0.011 0.000 1.036 19 L CA -0.036 54.798 54.840 -0.010 0.000 0.806 19 L CB 0.891 42.947 42.059 -0.006 0.000 1.220 19 L HN 0.257 nan 8.230 nan 0.000 0.429 20 K N 2.086 122.480 120.400 -0.010 0.000 2.512 20 K HA 0.490 4.809 4.320 -0.002 0.000 0.263 20 K C -1.134 175.462 176.600 -0.006 0.000 0.966 20 K CA -0.876 55.405 56.287 -0.011 0.000 0.851 20 K CB 2.215 34.706 32.500 -0.015 0.000 1.395 20 K HN 0.330 nan 8.250 nan 0.000 0.440 21 E N 0.894 121.091 120.200 -0.006 0.000 2.197 21 E HA 0.598 4.947 4.350 -0.002 0.000 0.281 21 E C -0.825 175.771 176.600 -0.005 0.000 0.995 21 E CA -0.585 55.813 56.400 -0.003 0.000 0.808 21 E CB 1.850 31.549 29.700 -0.002 0.000 1.093 21 E HN 0.626 nan 8.360 nan 0.000 0.394 22 A N 3.359 126.176 122.820 -0.005 0.000 2.515 22 A HA 0.580 4.899 4.320 -0.002 0.000 0.298 22 A C -0.814 176.766 177.584 -0.007 0.000 1.059 22 A CA -0.734 51.298 52.037 -0.007 0.000 0.698 22 A CB 0.945 19.940 19.000 -0.008 0.000 1.289 22 A HN 0.534 nan 8.150 nan 0.000 0.404 23 L N 1.847 123.064 121.223 -0.009 0.000 2.331 23 L HA 0.273 4.612 4.340 -0.002 0.000 0.278 23 L C -0.396 176.466 176.870 -0.014 0.000 1.106 23 L CA -0.250 54.584 54.840 -0.011 0.000 0.824 23 L CB 0.765 42.816 42.059 -0.013 0.000 1.142 23 L HN 0.573 nan 8.230 nan 0.000 0.443 24 L N 3.846 125.059 121.223 -0.016 0.000 2.407 24 L HA 0.161 4.500 4.340 -0.002 0.000 0.282 24 L C -0.250 176.607 176.870 -0.022 0.000 1.110 24 L CA 0.099 54.926 54.840 -0.021 0.000 0.863 24 L CB 0.108 42.152 42.059 -0.026 0.000 1.207 24 L HN 0.532 nan 8.230 nan 0.000 0.454 25 D N 1.890 122.277 120.400 -0.021 0.000 2.446 25 D HA 0.105 4.744 4.640 -0.002 0.000 0.251 25 D C 1.214 177.502 176.300 -0.020 0.000 1.137 25 D CA -0.387 53.600 54.000 -0.022 0.000 0.890 25 D CB 1.458 42.245 40.800 -0.021 0.000 1.071 25 D HN 0.554 nan 8.370 nan 0.000 0.528 26 T N -0.247 114.294 114.554 -0.021 0.000 3.007 26 T HA 0.005 4.354 4.350 -0.002 0.000 0.270 26 T C 1.725 176.414 174.700 -0.017 0.000 1.107 26 T CA 0.740 62.830 62.100 -0.016 0.000 1.118 26 T CB 0.041 68.900 68.868 -0.014 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.686 109.473 108.800 -0.023 0.000 2.813 27 G HA2 0.467 4.426 3.960 -0.002 0.000 0.209 27 G HA3 0.467 4.426 3.960 -0.002 0.000 0.209 27 G C 0.485 175.370 174.900 -0.025 0.000 1.150 27 G CA 0.047 45.132 45.100 -0.025 0.000 0.785 27 G HN 0.816 nan 8.290 nan 0.000 0.535 28 A N 0.597 123.404 122.820 -0.021 0.000 2.249 28 A HA 0.520 4.839 4.320 -0.002 0.000 0.314 28 A C 0.700 178.277 177.584 -0.012 0.000 1.290 28 A CA -0.484 51.541 52.037 -0.020 0.000 0.893 28 A CB 0.762 19.751 19.000 -0.019 0.000 1.165 28 A HN 0.045 nan 8.150 nan 0.000 0.530 29 D N 1.083 121.478 120.400 -0.009 0.000 2.117 29 D HA -0.063 4.576 4.640 -0.002 0.000 0.197 29 D C -0.039 176.264 176.300 0.005 0.000 0.987 29 D CA 1.642 55.641 54.000 -0.001 0.000 0.829 29 D CB 0.229 41.031 40.800 0.003 0.000 0.961 29 D HN 0.588 nan 8.370 nan 0.000 0.460 30 D N -0.894 119.509 120.400 0.005 0.000 2.423 30 D HA 0.274 4.913 4.640 -0.002 0.000 0.235 30 D C -0.430 175.876 176.300 0.010 0.000 1.011 30 D CA -0.378 53.630 54.000 0.014 0.000 0.963 30 D CB 1.518 42.331 40.800 0.023 0.000 1.349 30 D HN -0.287 nan 8.370 nan 0.000 0.508 31 T N 0.513 115.077 114.554 0.017 0.000 2.771 31 T HA 0.443 4.792 4.350 -0.002 0.000 0.291 31 T C -0.157 174.553 174.700 0.018 0.000 0.954 31 T CA -0.418 61.690 62.100 0.013 0.000 1.045 31 T CB 0.647 69.524 68.868 0.015 0.000 0.917 31 T HN 0.017 nan 8.240 nan 0.000 0.484 32 V N 5.653 125.572 119.914 0.008 0.000 2.443 32 V HA 0.493 4.612 4.120 -0.002 0.000 0.293 32 V C -0.288 175.805 176.094 -0.001 0.000 1.021 32 V CA -0.862 61.443 62.300 0.008 0.000 0.848 32 V CB 1.300 33.123 31.823 0.001 0.000 0.998 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.666 124.888 121.223 -0.002 0.000 2.334 33 L HA 0.591 4.930 4.340 -0.002 0.000 0.273 33 L C 0.662 177.520 176.870 -0.021 0.000 1.013 33 L CA -0.775 54.056 54.840 -0.016 0.000 0.816 33 L CB 2.035 44.078 42.059 -0.028 0.000 1.278 33 L HN 0.837 nan 8.230 nan 0.000 0.431 34 E N 0.730 120.915 120.200 -0.024 0.000 2.438 34 E HA -0.059 4.290 4.350 -0.002 0.000 0.261 34 E C -0.381 176.197 176.600 -0.037 0.000 1.103 34 E CA -0.618 55.766 56.400 -0.026 0.000 0.959 34 E CB 0.598 30.284 29.700 -0.024 0.000 0.958 34 E HN 0.442 nan 8.360 nan 0.000 0.447 35 E N 2.290 122.468 120.200 -0.037 0.000 2.652 35 E HA -0.020 4.329 4.350 -0.002 0.000 0.255 35 E C -0.563 176.002 176.600 -0.058 0.000 0.952 35 E CA 0.790 57.161 56.400 -0.048 0.000 0.947 35 E CB 0.095 29.769 29.700 -0.042 0.000 0.912 35 E HN 0.530 nan 8.360 nan 0.000 0.489 36 M N 2.406 121.959 119.600 -0.079 0.000 2.414 36 M HA 0.340 4.819 4.480 -0.002 0.000 0.287 36 M C -1.010 175.218 176.300 -0.120 0.000 1.181 36 M CA -0.641 54.604 55.300 -0.092 0.000 0.933 36 M CB 1.667 34.206 32.600 -0.101 0.000 1.732 36 M HN 0.297 nan 8.290 nan 0.000 0.486 37 N N 3.293 121.936 118.700 -0.096 0.000 3.034 37 N HA 0.352 5.091 4.740 -0.002 0.000 0.265 37 N C -1.235 174.210 175.510 -0.108 0.000 1.166 37 N CA -0.312 52.689 53.050 -0.082 0.000 1.081 37 N CB 0.388 38.852 38.487 -0.038 0.000 1.378 37 N HN 0.643 nan 8.380 nan 0.000 0.520 38 L N 2.889 123.970 121.223 -0.237 0.000 2.439 38 L HA 0.329 4.668 4.340 -0.002 0.000 0.269 38 L C -1.564 175.245 176.870 -0.102 0.000 1.179 38 L CA -1.549 53.107 54.840 -0.307 0.000 0.828 38 L CB 0.243 41.850 42.059 -0.754 0.000 1.106 38 L HN 0.331 nan 8.230 nan 0.000 0.467 39 P HA 0.374 nan 4.420 nan 0.000 0.274 39 P C 0.013 177.443 177.300 0.216 0.000 1.237 39 P CA 0.139 63.297 63.100 0.097 0.000 0.793 39 P CB 1.306 33.038 31.700 0.054 0.000 0.977 40 G N -1.205 107.749 108.800 0.257 0.000 2.566 40 G HA2 0.299 4.258 3.960 -0.002 0.000 0.599 40 G HA3 0.299 4.258 3.960 -0.002 0.000 0.599 40 G C -0.468 174.626 174.900 0.324 0.000 1.292 40 G CA -0.280 44.973 45.100 0.256 0.000 0.922 40 G HN 0.666 nan 8.290 nan 0.000 0.514 41 K N -0.302 120.207 120.400 0.182 0.000 2.258 41 K HA 0.696 5.015 4.320 -0.002 0.000 0.264 41 K C 0.435 177.050 176.600 0.025 0.000 1.007 41 K CA 0.890 57.198 56.287 0.036 0.000 0.941 41 K CB 0.503 32.979 32.500 -0.041 0.000 0.966 41 K HN 1.970 nan 8.250 nan 0.000 0.480 42 W N -2.603 118.534 121.300 -0.272 0.000 3.025 42 W HA 0.729 5.389 4.660 -0.000 0.000 0.343 42 W C -0.612 175.756 176.519 -0.251 0.000 1.246 42 W CA -0.558 56.509 57.345 -0.464 0.000 1.178 42 W CB 0.485 29.347 29.460 -0.998 0.000 1.463 42 W HN 0.892 nan 8.180 nan 0.000 0.578 43 K N 1.815 122.250 120.400 0.058 0.000 2.422 43 K HA 0.705 5.024 4.320 -0.002 0.000 0.251 43 K C -3.037 173.716 176.600 0.254 0.000 0.933 43 K CA -1.553 54.729 56.287 -0.008 0.000 0.798 43 K CB 1.451 33.931 32.500 -0.033 0.000 1.238 43 K HN 0.338 nan 8.250 nan 0.000 0.428 44 P HA 0.417 nan 4.420 nan 0.000 0.274 44 P C -0.995 176.387 177.300 0.137 0.000 1.231 44 P CA -0.226 63.035 63.100 0.269 0.000 0.790 44 P CB 1.019 32.864 31.700 0.241 0.000 0.951 45 K N 1.454 121.928 120.400 0.123 0.000 2.575 45 K HA 0.518 4.837 4.320 -0.002 0.000 0.279 45 K C -1.257 175.408 176.600 0.107 0.000 0.969 45 K CA -0.735 55.611 56.287 0.098 0.000 0.868 45 K CB 1.469 34.025 32.500 0.093 0.000 1.457 45 K HN 0.296 nan 8.250 nan 0.000 0.426 46 M N 4.390 124.066 119.600 0.128 0.000 2.383 46 M HA 0.481 4.960 4.480 -0.002 0.000 0.325 46 M C -0.253 176.227 176.300 0.299 0.000 1.092 46 M CA -0.776 54.651 55.300 0.212 0.000 0.961 46 M CB 0.863 33.572 32.600 0.181 0.000 1.672 46 M HN 0.607 nan 8.290 nan 0.000 0.438 47 I N -0.760 119.973 120.570 0.273 0.000 2.730 47 I HA 1.011 5.180 4.170 -0.002 0.000 0.298 47 I C -0.204 175.751 176.117 -0.269 0.000 1.089 47 I CA -0.811 60.542 61.300 0.087 0.000 1.041 47 I CB 2.466 40.474 38.000 0.013 0.000 1.235 47 I HN 0.650 nan 8.210 nan 0.000 0.423 48 G N 2.163 110.508 108.800 -0.758 0.000 2.495 48 G HA2 0.789 4.748 3.960 -0.002 0.000 0.318 48 G HA3 0.789 4.748 3.960 -0.002 0.000 0.318 48 G C -0.706 173.840 174.900 -0.591 0.000 1.257 48 G CA -0.533 43.738 45.100 -1.382 0.000 0.962 48 G HN 1.125 nan 8.290 nan 0.000 0.483 49 G N -0.225 108.319 108.800 -0.427 0.000 2.871 49 G HA2 0.481 4.440 3.960 -0.002 0.000 0.282 49 G HA3 0.481 4.440 3.960 -0.002 0.000 0.282 49 G C -0.730 174.077 174.900 -0.156 0.000 1.212 49 G CA -0.966 43.999 45.100 -0.224 0.000 0.812 49 G HN 0.705 nan 8.290 nan 0.000 0.547 50 I N 1.722 122.234 120.570 -0.095 0.000 2.668 50 I HA 0.288 4.457 4.170 -0.002 0.000 0.285 50 I C 1.541 177.629 176.117 -0.049 0.000 1.168 50 I CA 2.062 63.327 61.300 -0.059 0.000 1.424 50 I CB 0.679 38.654 38.000 -0.043 0.000 1.377 50 I HN 1.143 nan 8.210 nan 0.000 0.560 51 G N 3.689 112.472 108.800 -0.028 0.000 2.254 51 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.225 51 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.225 51 G C 0.475 175.384 174.900 0.014 0.000 1.003 51 G CA -0.207 44.889 45.100 -0.007 0.000 0.622 51 G HN 1.480 nan 8.290 nan 0.000 0.507 52 G N -1.177 107.619 108.800 -0.007 0.000 2.250 52 G HA2 0.443 4.402 3.960 -0.002 0.000 0.252 52 G HA3 0.443 4.402 3.960 -0.002 0.000 0.252 52 G C -0.820 174.071 174.900 -0.015 0.000 1.325 52 G CA -0.106 45.041 45.100 0.079 0.000 1.091 52 G HN 1.031 nan 8.290 nan 0.000 0.476 53 F N 0.887 120.839 119.950 0.004 0.000 2.507 53 F HA 0.825 5.351 4.527 -0.001 0.000 0.327 53 F C 0.955 176.759 175.800 0.006 0.000 1.068 53 F CA -0.446 57.558 58.000 0.006 0.000 0.965 53 F CB 1.844 40.849 39.000 0.008 0.000 1.192 53 F HN 0.631 nan 8.300 nan 0.000 0.476 54 I N -0.783 119.885 120.570 0.165 0.000 2.892 54 I HA 0.597 4.766 4.170 -0.002 0.000 0.306 54 I C -1.136 175.053 176.117 0.119 0.000 1.078 54 I CA -1.155 60.210 61.300 0.107 0.000 1.032 54 I CB 2.175 40.203 38.000 0.045 0.000 1.229 54 I HN 0.441 nan 8.210 nan 0.000 0.435 55 K N 3.593 124.042 120.400 0.082 0.000 2.201 55 K HA 0.671 4.990 4.320 -0.002 0.000 0.278 55 K C -0.792 175.835 176.600 0.044 0.000 1.027 55 K CA -0.620 55.710 56.287 0.072 0.000 0.909 55 K CB 1.497 34.031 32.500 0.058 0.000 1.062 55 K HN 0.669 nan 8.250 nan 0.000 0.465 56 V N 0.654 120.599 119.914 0.051 0.000 3.141 56 V HA 0.646 4.765 4.120 -0.002 0.000 0.312 56 V C -1.042 175.065 176.094 0.021 0.000 1.157 56 V CA -1.210 61.106 62.300 0.026 0.000 1.041 56 V CB 1.883 33.732 31.823 0.044 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.546 122.027 120.500 -0.032 0.000 2.343 57 R HA 0.472 4.811 4.340 -0.002 0.000 0.320 57 R C -0.770 175.548 176.300 0.030 0.000 0.956 57 R CA -0.463 55.590 56.100 -0.078 0.000 0.836 57 R CB 1.959 31.924 30.300 -0.558 0.000 1.151 57 R HN 0.894 nan 8.270 nan 0.000 0.450 58 Q N 3.543 123.388 119.800 0.074 0.000 2.322 58 Q HA 0.188 4.527 4.340 -0.002 0.000 0.256 58 Q C -1.376 174.631 176.000 0.013 0.000 0.960 58 Q CA -0.316 55.539 55.803 0.087 0.000 0.934 58 Q CB 0.621 29.410 28.738 0.085 0.000 1.200 58 Q HN 0.491 nan 8.270 nan 0.000 0.435 59 Y N 2.188 122.562 120.300 0.124 0.000 2.360 59 Y HA 0.332 4.881 4.550 -0.001 0.000 0.337 59 Y C -0.128 175.820 175.900 0.079 0.000 1.039 59 Y CA -0.721 57.452 58.100 0.121 0.000 1.109 59 Y CB 1.522 40.035 38.460 0.088 0.000 1.201 59 Y HN 0.571 nan 8.280 nan 0.000 0.458 60 D N 2.215 122.741 120.400 0.209 0.000 2.228 60 D HA 0.184 4.823 4.640 -0.002 0.000 0.247 60 D C -0.396 175.974 176.300 0.116 0.000 0.995 60 D CA -0.293 53.785 54.000 0.130 0.000 0.903 60 D CB 1.400 42.251 40.800 0.084 0.000 1.205 60 D HN 0.462 nan 8.370 nan 0.000 0.459 61 Q N 0.308 120.157 119.800 0.082 0.000 2.451 61 Q HA -0.161 4.178 4.340 -0.002 0.000 0.305 61 Q C -0.606 175.430 176.000 0.060 0.000 1.345 61 Q CA 0.622 56.462 55.803 0.062 0.000 0.854 61 Q CB -1.100 27.670 28.738 0.053 0.000 1.162 61 Q HN 0.427 nan 8.270 nan 0.000 0.440 62 I N 1.971 122.578 120.570 0.060 0.000 2.325 62 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 62 I C -1.762 174.369 176.117 0.023 0.000 1.019 62 I CA -2.258 59.063 61.300 0.036 0.000 1.302 62 I CB 0.847 38.861 38.000 0.023 0.000 1.401 62 I HN -0.096 nan 8.210 nan 0.000 0.485 63 P HA 0.359 nan 4.420 nan 0.000 0.276 63 P C -0.795 176.509 177.300 0.005 0.000 1.235 63 P CA -0.149 62.958 63.100 0.013 0.000 0.772 63 P CB 1.157 32.864 31.700 0.011 0.000 0.871 64 I N 2.306 122.883 120.570 0.011 0.000 2.619 64 I HA 0.344 4.513 4.170 -0.002 0.000 0.292 64 I C 0.014 176.143 176.117 0.019 0.000 1.100 64 I CA -1.071 60.234 61.300 0.008 0.000 1.043 64 I CB 2.047 40.051 38.000 0.008 0.000 1.239 64 I HN 0.229 nan 8.210 nan 0.000 0.420 65 E N 5.624 125.835 120.200 0.018 0.000 2.133 65 E HA 0.603 4.952 4.350 -0.002 0.000 0.274 65 E C -0.788 175.835 176.600 0.038 0.000 0.930 65 E CA -0.170 56.249 56.400 0.031 0.000 0.770 65 E CB 2.020 31.733 29.700 0.021 0.000 1.104 65 E HN 0.379 nan 8.360 nan 0.000 0.403 66 I N 2.504 123.112 120.570 0.064 0.000 2.420 66 I HA 0.180 4.349 4.170 -0.002 0.000 0.282 66 I C -0.299 175.882 176.117 0.106 0.000 1.019 66 I CA -0.824 60.510 61.300 0.056 0.000 1.130 66 I CB 1.113 39.129 38.000 0.026 0.000 1.262 66 I HN 0.612 nan 8.210 nan 0.000 0.454 67 C N 5.061 124.413 119.300 0.086 0.000 4.235 67 C HA -0.168 4.291 4.460 -0.002 0.000 0.301 67 C C 1.663 176.756 174.990 0.170 0.000 1.409 67 C CA 0.625 59.715 59.018 0.119 0.000 2.024 67 C CB -2.600 25.214 27.740 0.122 0.000 1.286 67 C HN 1.308 nan 8.230 nan 0.000 0.746 68 G N -1.426 107.431 108.800 0.095 0.000 2.179 68 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.260 68 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.260 68 G C -0.265 174.612 174.900 -0.038 0.000 0.977 68 G CA 0.731 45.842 45.100 0.018 0.000 0.641 68 G HN 0.873 nan 8.290 nan 0.000 0.533 69 H N 0.864 119.935 119.070 0.002 0.000 2.527 69 H HA 0.577 5.132 4.556 -0.002 0.000 0.321 69 H C 0.555 175.885 175.328 0.002 0.000 1.087 69 H CA -0.037 56.013 56.048 0.002 0.000 1.337 69 H CB 0.880 30.643 29.762 0.003 0.000 1.440 69 H HN 0.245 nan 8.280 nan 0.000 0.490 70 K N 1.895 122.348 120.400 0.088 0.000 2.249 70 K HA 0.644 4.963 4.320 -0.002 0.000 0.280 70 K C -0.529 176.109 176.600 0.063 0.000 1.033 70 K CA -0.484 55.837 56.287 0.056 0.000 0.946 70 K CB 1.173 33.689 32.500 0.027 0.000 1.005 70 K HN 0.664 nan 8.250 nan 0.000 0.469 71 A N 3.143 125.991 122.820 0.046 0.000 2.515 71 A HA 0.810 5.129 4.320 -0.002 0.000 0.296 71 A C -1.490 176.111 177.584 0.028 0.000 1.094 71 A CA -0.785 51.274 52.037 0.037 0.000 0.718 71 A CB 1.225 20.245 19.000 0.033 0.000 1.307 71 A HN 0.776 nan 8.150 nan 0.000 0.408 72 I N 0.280 120.866 120.570 0.027 0.000 2.680 72 I HA 0.684 4.853 4.170 -0.002 0.000 0.291 72 I C -0.181 175.954 176.117 0.030 0.000 1.244 72 I CA 0.501 61.818 61.300 0.027 0.000 1.042 72 I CB 1.889 39.905 38.000 0.026 0.000 1.277 72 I HN 1.418 nan 8.210 nan 0.000 0.423 73 G N 3.648 112.470 108.800 0.036 0.000 2.348 73 G HA2 0.251 4.210 3.960 -0.002 0.000 0.296 73 G HA3 0.251 4.210 3.960 -0.002 0.000 0.296 73 G C -1.327 173.606 174.900 0.055 0.000 1.258 73 G CA -0.530 44.595 45.100 0.041 0.000 0.868 73 G HN 0.465 nan 8.290 nan 0.000 0.488 74 T N 0.769 115.358 114.554 0.058 0.000 2.851 74 T HA 0.498 4.847 4.350 -0.002 0.000 0.298 74 T C 0.316 175.063 174.700 0.078 0.000 0.977 74 T CA 0.372 62.519 62.100 0.078 0.000 1.126 74 T CB 0.859 69.767 68.868 0.068 0.000 0.916 74 T HN 1.540 nan 8.240 nan 0.000 0.529 75 V N 2.847 122.827 119.914 0.111 0.000 2.588 75 V HA 0.673 4.793 4.120 -0.002 0.000 0.304 75 V C -0.739 175.444 176.094 0.148 0.000 1.042 75 V CA -1.145 61.212 62.300 0.096 0.000 0.877 75 V CB 1.393 33.248 31.823 0.052 0.000 0.996 75 V HN 0.742 nan 8.190 nan 0.000 0.425 76 L N 5.014 126.298 121.223 0.102 0.000 2.275 76 L HA 0.689 5.028 4.340 -0.002 0.000 0.288 76 L C -0.553 176.366 176.870 0.082 0.000 1.046 76 L CA -0.722 54.181 54.840 0.104 0.000 0.805 76 L CB 1.752 43.851 42.059 0.066 0.000 1.193 76 L HN 0.537 nan 8.230 nan 0.000 0.426 77 V N 2.530 122.505 119.914 0.101 0.000 2.448 77 V HA 0.926 5.045 4.120 -0.002 0.000 0.295 77 V C 0.375 176.470 176.094 0.002 0.000 1.025 77 V CA -0.241 62.086 62.300 0.045 0.000 0.859 77 V CB 1.391 33.252 31.823 0.063 0.000 0.988 77 V HN 1.004 nan 8.190 nan 0.000 0.431 78 G N 5.127 113.919 108.800 -0.013 0.000 2.428 78 G HA2 0.456 4.415 3.960 -0.002 0.000 0.304 78 G HA3 0.456 4.415 3.960 -0.002 0.000 0.304 78 G C -3.139 171.751 174.900 -0.017 0.000 1.303 78 G CA -0.543 44.545 45.100 -0.020 0.000 0.825 78 G HN 0.385 nan 8.290 nan 0.000 0.484 79 P HA 0.190 nan 4.420 nan 0.000 0.225 79 P C 0.254 177.550 177.300 -0.007 0.000 1.768 79 P CA 0.255 63.349 63.100 -0.010 0.000 0.943 79 P CB -0.120 31.577 31.700 -0.005 0.000 1.936 80 T N 1.949 116.497 114.554 -0.010 0.000 2.897 80 T HA 0.249 4.598 4.350 -0.002 0.000 0.294 80 T C -1.194 173.499 174.700 -0.012 0.000 1.004 80 T CA -1.905 60.188 62.100 -0.012 0.000 1.106 80 T CB 0.644 69.504 68.868 -0.013 0.000 0.949 80 T HN 0.054 nan 8.240 nan 0.000 0.520 81 P HA 0.114 nan 4.420 nan 0.000 0.229 81 P C -0.233 177.060 177.300 -0.012 0.000 1.160 81 P CA 0.374 63.467 63.100 -0.011 0.000 0.777 81 P CB 0.197 31.890 31.700 -0.011 0.000 0.814 82 V N 0.232 120.138 119.914 -0.013 0.000 2.888 82 V HA 0.259 4.378 4.120 -0.002 0.000 0.309 82 V C -0.215 175.871 176.094 -0.013 0.000 1.114 82 V CA -1.058 61.235 62.300 -0.013 0.000 0.940 82 V CB 2.132 33.947 31.823 -0.013 0.000 1.021 82 V HN -0.103 nan 8.190 nan 0.000 0.426 83 N N 3.137 121.829 118.700 -0.013 0.000 2.497 83 N HA 0.472 5.211 4.740 -0.002 0.000 0.268 83 N C -0.861 174.642 175.510 -0.012 0.000 1.171 83 N CA 0.151 53.194 53.050 -0.013 0.000 0.948 83 N CB 1.450 39.929 38.487 -0.014 0.000 1.069 83 N HN 0.548 nan 8.380 nan 0.000 0.460 84 I N 3.422 123.985 120.570 -0.011 0.000 2.439 84 I HA 0.253 4.422 4.170 -0.002 0.000 0.285 84 I C -0.303 175.809 176.117 -0.009 0.000 1.021 84 I CA -0.667 60.626 61.300 -0.012 0.000 1.091 84 I CB 1.591 39.582 38.000 -0.014 0.000 1.242 84 I HN 0.177 nan 8.210 nan 0.000 0.439 85 I N 5.794 126.358 120.570 -0.010 0.000 2.301 85 I HA 0.322 4.491 4.170 -0.002 0.000 0.292 85 I C 0.945 177.056 176.117 -0.010 0.000 1.046 85 I CA 0.139 61.434 61.300 -0.008 0.000 1.282 85 I CB 0.455 38.449 38.000 -0.011 0.000 1.409 85 I HN 0.585 nan 8.210 nan 0.000 0.484 86 G N 5.781 114.578 108.800 -0.005 0.000 2.535 86 G HA2 0.373 4.332 3.960 -0.002 0.000 0.303 86 G HA3 0.373 4.332 3.960 -0.002 0.000 0.303 86 G C 0.919 175.816 174.900 -0.004 0.000 1.237 86 G CA -0.542 44.554 45.100 -0.005 0.000 0.986 86 G HN 0.566 nan 8.290 nan 0.000 0.494 87 R N 0.129 120.627 120.500 -0.004 0.000 2.127 87 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 87 R C 2.453 178.754 176.300 0.001 0.000 1.134 87 R CA 1.505 57.604 56.100 -0.003 0.000 0.975 87 R CB -0.207 30.093 30.300 -0.001 0.000 0.865 87 R HN 0.724 nan 8.270 nan 0.000 0.447 88 N N 1.298 120.002 118.700 0.006 0.000 2.192 88 N HA -0.210 4.529 4.740 -0.002 0.000 0.188 88 N C 1.514 177.031 175.510 0.010 0.000 1.013 88 N CA 1.579 54.636 53.050 0.011 0.000 0.863 88 N CB -0.287 38.210 38.487 0.018 0.000 0.990 88 N HN 0.318 nan 8.380 nan 0.000 0.430 89 L N -0.391 120.836 121.223 0.007 0.000 2.470 89 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 89 L C 2.461 179.327 176.870 -0.005 0.000 1.071 89 L CA -0.039 54.805 54.840 0.005 0.000 0.850 89 L CB -0.158 41.905 42.059 0.007 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.383 121.599 121.223 -0.012 0.000 2.042 90 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 90 L C 2.868 179.723 176.870 -0.025 0.000 1.076 90 L CA 2.090 56.915 54.840 -0.026 0.000 0.749 90 L CB -1.004 41.041 42.059 -0.023 0.000 0.893 90 L HN 0.456 nan 8.230 nan 0.000 0.432 91 T N -3.260 111.287 114.554 -0.012 0.000 2.788 91 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 91 T C 1.755 176.454 174.700 -0.002 0.000 1.044 91 T CA 1.203 63.299 62.100 -0.007 0.000 1.139 91 T CB -0.355 68.513 68.868 0.000 0.000 0.867 91 T HN 0.395 nan 8.240 nan 0.000 0.454 92 Q N 0.960 120.762 119.800 0.003 0.000 2.167 92 Q HA 0.067 4.406 4.340 -0.002 0.000 0.202 92 Q C 2.375 178.390 176.000 0.025 0.000 0.970 92 Q CA 1.460 57.273 55.803 0.016 0.000 0.855 92 Q CB -0.461 28.290 28.738 0.022 0.000 0.911 92 Q HN 0.873 nan 8.270 nan 0.000 0.438 93 I N -4.200 116.367 120.570 -0.005 0.000 3.793 93 I HA 0.362 4.531 4.170 -0.002 0.000 0.315 93 I C 0.782 176.843 176.117 -0.094 0.000 1.275 93 I CA 0.519 61.794 61.300 -0.042 0.000 1.214 93 I CB 0.165 38.077 38.000 -0.148 0.000 1.018 93 I HN 0.134 nan 8.210 nan 0.000 0.439 94 G N 1.325 110.100 108.800 -0.042 0.000 2.142 94 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.225 94 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.225 94 G C 0.095 174.965 174.900 -0.050 0.000 1.015 94 G CA -0.026 45.056 45.100 -0.029 0.000 0.716 94 G HN 0.565 nan 8.290 nan 0.000 0.508 95 C N 2.228 121.492 119.300 -0.060 0.000 2.415 95 C HA 0.849 5.308 4.460 -0.002 0.000 0.369 95 C C 1.119 176.091 174.990 -0.030 0.000 1.279 95 C CA 0.713 59.697 59.018 -0.057 0.000 1.886 95 C CB -0.348 27.352 27.740 -0.066 0.000 2.468 95 C HN 1.030 nan 8.230 nan 0.000 0.553 96 T N 4.489 119.030 114.554 -0.022 0.000 2.916 96 T HA 0.646 4.995 4.350 -0.002 0.000 0.292 96 T C -0.771 173.932 174.700 0.005 0.000 1.064 96 T CA -0.796 61.300 62.100 -0.008 0.000 1.011 96 T CB 1.071 69.933 68.868 -0.009 0.000 1.152 96 T HN 0.596 nan 8.240 nan 0.000 0.510 97 L N 1.785 123.024 121.223 0.027 0.000 2.307 97 L HA 0.593 4.932 4.340 -0.002 0.000 0.282 97 L C -0.471 176.450 176.870 0.086 0.000 1.051 97 L CA -0.798 54.083 54.840 0.068 0.000 0.804 97 L CB 1.156 43.280 42.059 0.108 0.000 1.197 97 L HN 0.753 nan 8.230 nan 0.000 0.431 98 N N 2.860 121.635 118.700 0.125 0.000 2.336 98 N HA 0.736 5.475 4.740 -0.002 0.000 0.290 98 N C -1.247 174.395 175.510 0.220 0.000 1.058 98 N CA -0.509 52.585 53.050 0.074 0.000 0.865 98 N CB 2.063 40.560 38.487 0.018 0.000 1.581 98 N HN 0.407 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574