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 2hgi_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 4.724 124.626 119.914 -0.021 0.000 2.498 2 V HA 0.673 4.793 4.120 -0.000 0.000 0.279 2 V C -0.272 175.789 176.094 -0.056 0.000 1.048 2 V CA 0.354 62.626 62.300 -0.047 0.000 0.967 2 V CB 0.834 32.629 31.823 -0.048 0.000 0.988 2 V HN 0.858 nan 8.190 nan 0.000 0.473 3 K N 6.899 127.249 120.400 -0.083 0.000 2.373 3 K HA 0.670 4.990 4.320 -0.000 0.000 0.274 3 K C -1.577 174.960 176.600 -0.105 0.000 1.024 3 K CA -1.016 55.227 56.287 -0.074 0.000 0.867 3 K CB 1.823 34.302 32.500 -0.034 0.000 1.524 3 K HN 0.430 nan 8.250 nan 0.000 0.406 4 I N -0.620 119.912 120.570 -0.062 0.000 2.478 4 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 4 I C -0.629 175.476 176.117 -0.021 0.000 1.042 4 I CA -0.638 60.628 61.300 -0.056 0.000 1.067 4 I CB 1.096 39.074 38.000 -0.037 0.000 1.233 4 I HN 0.919 nan 8.210 nan 0.000 0.431 5 R N 5.850 126.337 120.500 -0.022 0.000 3.014 5 R HA 0.770 5.110 4.340 -0.000 0.000 0.262 5 R C -1.542 174.751 176.300 -0.013 0.000 1.066 5 R CA -0.968 55.127 56.100 -0.007 0.000 0.939 5 R CB 1.367 31.667 30.300 -0.001 0.000 1.372 5 R HN 0.548 nan 8.270 nan 0.000 0.431 6 L N -1.745 119.484 121.223 0.009 0.000 2.286 6 L HA 0.975 5.315 4.340 -0.000 0.000 0.265 6 L C -0.725 176.163 176.870 0.031 0.000 1.012 6 L CA -0.987 53.864 54.840 0.018 0.000 0.818 6 L CB 1.253 43.361 42.059 0.081 0.000 1.337 6 L HN 0.895 nan 8.230 nan 0.000 0.438 7 A N 1.201 123.990 122.820 -0.053 0.000 2.374 7 A HA 0.764 5.084 4.320 -0.000 0.000 0.317 7 A C -0.602 176.847 177.584 -0.226 0.000 1.094 7 A CA -0.758 51.234 52.037 -0.074 0.000 0.765 7 A CB 1.646 20.618 19.000 -0.047 0.000 1.268 7 A HN 0.747 nan 8.150 nan 0.000 0.438 8 R N 1.746 122.106 120.500 -0.233 0.000 2.368 8 R HA 0.685 5.025 4.340 -0.000 0.000 0.302 8 R C -1.605 174.803 176.300 0.180 0.000 1.002 8 R CA -0.176 55.598 56.100 -0.543 0.000 0.929 8 R CB 0.362 30.234 30.300 -0.713 0.000 1.073 8 R HN 0.728 nan 8.270 nan 0.000 0.464 9 F N 0.464 120.222 119.950 -0.320 0.000 2.664 9 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 9 F C 1.205 176.972 175.800 -0.055 0.000 1.090 9 F CA -0.270 57.635 58.000 -0.159 0.000 0.978 9 F CB 2.410 41.330 39.000 -0.134 0.000 1.378 9 F HN 0.716 nan 8.300 nan 0.000 0.495 10 G N 0.996 109.899 108.800 0.170 0.000 2.344 10 G HA2 0.168 4.128 3.960 -0.000 0.000 0.215 10 G HA3 0.168 4.128 3.960 -0.000 0.000 0.215 10 G C -0.354 174.594 174.900 0.079 0.000 1.293 10 G CA 0.214 45.436 45.100 0.203 0.000 1.305 10 G HN 1.538 nan 8.290 nan 0.000 0.484 11 S N -1.258 114.482 115.700 0.067 0.000 3.675 11 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 11 S C -0.918 173.683 174.600 0.002 0.000 1.163 11 S CA 0.617 58.825 58.200 0.014 0.000 1.517 11 S CB 0.865 64.078 63.200 0.021 0.000 1.619 11 S HN 1.386 nan 8.310 nan 0.000 0.352 12 K N 1.439 121.829 120.400 -0.017 0.000 2.298 12 K HA 0.505 4.825 4.320 -0.000 0.000 0.280 12 K C 0.184 176.792 176.600 0.014 0.000 1.032 12 K CA 0.531 56.769 56.287 -0.082 0.000 0.958 12 K CB -0.523 31.893 32.500 -0.140 0.000 0.978 12 K HN 0.688 nan 8.250 nan 0.000 0.472 13 H N -0.057 119.027 119.070 0.024 0.000 3.538 13 H HA -0.287 4.269 4.556 -0.000 0.000 0.237 13 H C -0.677 174.673 175.328 0.037 0.000 1.048 13 H CA 1.573 57.639 56.048 0.029 0.000 1.204 13 H CB -1.587 28.190 29.762 0.025 0.000 1.226 13 H HN 0.676 nan 8.280 nan 0.000 0.318 14 N N 1.077 119.867 118.700 0.149 0.000 2.483 14 N HA 0.392 5.132 4.740 -0.000 0.000 0.267 14 N C -3.201 172.374 175.510 0.108 0.000 0.998 14 N CA -1.551 51.569 53.050 0.116 0.000 0.918 14 N CB 2.610 41.186 38.487 0.149 0.000 1.215 14 N HN -0.068 nan 8.380 nan 0.000 0.500 15 P HA 0.434 nan 4.420 nan 0.000 0.328 15 P C -1.693 175.635 177.300 0.047 0.000 1.512 15 P CA -0.388 62.771 63.100 0.099 0.000 1.268 15 P CB 2.177 33.965 31.700 0.148 0.000 1.766 16 H N 0.890 120.027 119.070 0.112 0.000 2.747 16 H HA 0.689 5.245 4.556 0.000 0.000 0.371 16 H C -0.690 174.703 175.328 0.109 0.000 1.161 16 H CA -0.268 55.874 56.048 0.158 0.000 1.167 16 H CB 1.149 30.939 29.762 0.047 0.000 1.732 16 H HN 0.280 nan 8.280 nan 0.000 0.544 17 Y N -0.330 119.876 120.300 -0.158 0.000 2.576 17 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 17 Y C 0.155 175.863 175.900 -0.321 0.000 1.018 17 Y CA -1.248 56.679 58.100 -0.287 0.000 1.050 17 Y CB 1.369 39.641 38.460 -0.312 0.000 1.280 17 Y HN 0.330 nan 8.280 nan 0.000 0.474 18 R N 2.412 122.712 120.500 -0.333 0.000 2.242 18 R HA 0.357 4.697 4.340 -0.000 0.000 0.334 18 R C -0.877 175.325 176.300 -0.164 0.000 1.071 18 R CA -0.153 55.712 56.100 -0.391 0.000 0.922 18 R CB -0.092 29.849 30.300 -0.598 0.000 1.023 18 R HN 0.657 nan 8.270 nan 0.000 0.458 19 I N 4.584 125.104 120.570 -0.083 0.000 2.291 19 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 19 I C 0.007 176.098 176.117 -0.043 0.000 1.064 19 I CA -0.330 60.950 61.300 -0.034 0.000 1.269 19 I CB 0.830 38.824 38.000 -0.009 0.000 1.418 19 I HN 0.076 nan 8.210 nan 0.000 0.485 20 V N 6.279 126.163 119.914 -0.051 0.000 3.206 20 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 20 V C -0.490 175.576 176.094 -0.047 0.000 1.257 20 V CA -0.756 61.528 62.300 -0.026 0.000 1.057 20 V CB 3.082 34.838 31.823 -0.111 0.000 1.075 20 V HN 0.383 nan 8.190 nan 0.000 0.443 21 V N 0.354 120.224 119.914 -0.074 0.000 2.435 21 V HA 0.998 5.118 4.120 -0.000 0.000 0.290 21 V C -0.080 175.919 176.094 -0.159 0.000 1.030 21 V CA 0.091 62.230 62.300 -0.268 0.000 0.881 21 V CB 0.888 32.250 31.823 -0.768 0.000 0.983 21 V HN 1.189 nan 8.190 nan 0.000 0.445 22 T N -0.253 114.211 114.554 -0.149 0.000 2.637 22 T HA 0.399 4.749 4.350 -0.000 0.000 0.303 22 T C -1.663 172.984 174.700 -0.088 0.000 1.288 22 T CA -0.595 61.460 62.100 -0.075 0.000 1.040 22 T CB 2.016 70.895 68.868 0.019 0.000 1.644 22 T HN 0.733 nan 8.240 nan 0.000 0.480 23 D N 0.422 120.794 120.400 -0.047 0.000 2.192 23 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 23 D C 0.393 176.681 176.300 -0.020 0.000 1.042 23 D CA -0.388 53.588 54.000 -0.039 0.000 0.847 23 D CB 1.933 42.717 40.800 -0.027 0.000 1.186 23 D HN 0.882 nan 8.370 nan 0.000 0.461 24 A N 4.246 127.055 122.820 -0.018 0.000 2.849 24 A HA -0.016 4.303 4.320 -0.000 0.000 0.246 24 A C 0.986 178.569 177.584 -0.003 0.000 1.820 24 A CA 0.660 52.692 52.037 -0.008 0.000 1.512 24 A CB -0.462 18.535 19.000 -0.006 0.000 0.884 24 A HN 0.565 nan 8.150 nan 0.000 0.626 25 R N -0.373 120.127 120.500 -0.001 0.000 4.650 25 R HA 0.218 4.558 4.340 -0.000 0.000 0.128 25 R C -0.081 176.224 176.300 0.008 0.000 1.329 25 R CA -0.905 55.197 56.100 0.003 0.000 0.975 25 R CB -0.213 30.087 30.300 0.001 0.000 1.371 25 R HN 0.341 nan 8.270 nan 0.000 0.424 26 R N 3.520 124.028 120.500 0.012 0.000 2.457 26 R HA -0.108 4.232 4.340 -0.000 0.000 0.274 26 R C -0.261 176.051 176.300 0.021 0.000 0.935 26 R CA 0.803 56.917 56.100 0.022 0.000 1.115 26 R CB -0.194 30.130 30.300 0.040 0.000 0.860 26 R HN 0.218 nan 8.270 nan 0.000 0.426 27 K N 2.772 123.184 120.400 0.020 0.000 2.542 27 K HA -0.174 4.146 4.320 -0.000 0.000 0.276 27 K C 1.671 178.283 176.600 0.020 0.000 0.963 27 K CA 0.521 56.817 56.287 0.015 0.000 0.975 27 K CB 0.329 32.834 32.500 0.010 0.000 0.901 27 K HN 0.579 nan 8.250 nan 0.000 0.506 28 R N 1.055 121.564 120.500 0.015 0.000 2.159 28 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 28 R C -0.064 176.251 176.300 0.024 0.000 1.144 28 R CA 2.051 58.162 56.100 0.018 0.000 0.961 28 R CB -0.493 29.817 30.300 0.017 0.000 0.877 28 R HN 0.507 nan 8.270 nan 0.000 0.444 29 D N 1.338 121.756 120.400 0.029 0.000 3.072 29 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 29 D C -0.075 176.260 176.300 0.058 0.000 1.304 29 D CA 0.257 54.291 54.000 0.057 0.000 0.861 29 D CB 0.641 41.466 40.800 0.041 0.000 1.062 29 D HN 0.462 nan 8.370 nan 0.000 0.481 30 G N 0.114 108.955 108.800 0.068 0.000 2.451 30 G HA2 0.230 4.190 3.960 -0.000 0.000 0.303 30 G HA3 0.230 4.190 3.960 -0.000 0.000 0.303 30 G C 0.008 175.016 174.900 0.180 0.000 1.166 30 G CA -0.790 44.363 45.100 0.088 0.000 0.884 30 G HN 0.128 nan 8.290 nan 0.000 0.514 31 K N -0.092 120.414 120.400 0.175 0.000 2.586 31 K HA -0.022 4.298 4.320 -0.000 0.000 0.280 31 K C -0.584 176.191 176.600 0.292 0.000 0.972 31 K CA 0.327 56.764 56.287 0.251 0.000 1.040 31 K CB 0.081 32.630 32.500 0.081 0.000 0.870 31 K HN 0.482 nan 8.250 nan 0.000 0.497 32 Y N 1.791 122.099 120.300 0.014 0.000 2.534 32 Y HA 0.339 4.889 4.550 -0.000 0.000 0.329 32 Y C 1.008 176.888 175.900 -0.033 0.000 1.154 32 Y CA -1.567 56.523 58.100 -0.017 0.000 1.192 32 Y CB 0.207 38.660 38.460 -0.012 0.000 1.275 32 Y HN 0.424 nan 8.280 nan 0.000 0.491 33 I N -0.248 120.295 120.570 -0.044 0.000 2.546 33 I HA -0.027 4.143 4.170 -0.000 0.000 0.255 33 I C 0.454 176.492 176.117 -0.131 0.000 1.163 33 I CA 1.465 62.681 61.300 -0.139 0.000 1.457 33 I CB 0.095 37.955 38.000 -0.234 0.000 1.092 33 I HN 0.604 nan 8.210 nan 0.000 0.434 34 E N 0.852 121.011 120.200 -0.068 0.000 2.393 34 E HA 0.167 4.517 4.350 -0.000 0.000 0.282 34 E C -1.491 175.348 176.600 0.399 0.000 1.096 34 E CA -0.605 55.851 56.400 0.092 0.000 0.866 34 E CB 2.041 31.961 29.700 0.368 0.000 1.232 34 E HN -0.130 nan 8.360 nan 0.000 0.431 35 K N 2.929 123.603 120.400 0.455 0.000 2.156 35 K HA 0.631 4.951 4.320 -0.000 0.000 0.271 35 K C -0.457 176.299 176.600 0.260 0.000 0.995 35 K CA -0.261 56.316 56.287 0.484 0.000 0.890 35 K CB 0.394 33.237 32.500 0.572 0.000 1.073 35 K HN 0.467 nan 8.250 nan 0.000 0.454 36 I N 1.446 122.109 120.570 0.154 0.000 2.598 36 I HA 0.553 4.723 4.170 -0.000 0.000 0.277 36 I C -0.157 175.957 176.117 -0.005 0.000 1.179 36 I CA -0.656 60.706 61.300 0.103 0.000 1.081 36 I CB 1.249 39.365 38.000 0.194 0.000 1.272 36 I HN 0.853 nan 8.210 nan 0.000 0.471 37 G N 3.843 112.574 108.800 -0.114 0.000 2.787 37 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.685 37 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.685 37 G C -1.278 173.507 174.900 -0.192 0.000 1.437 37 G CA -0.023 44.905 45.100 -0.287 0.000 0.872 37 G HN 1.510 nan 8.290 nan 0.000 0.566 38 Y N -2.232 118.075 120.300 0.012 0.000 2.670 38 Y HA 0.886 5.436 4.550 -0.000 0.000 0.334 38 Y C -0.657 175.299 175.900 0.093 0.000 1.185 38 Y CA -2.136 55.967 58.100 0.004 0.000 1.053 38 Y CB 0.959 39.410 38.460 -0.015 0.000 1.298 38 Y HN 2.091 nan 8.280 nan 0.000 0.459 39 Y N 0.862 121.293 120.300 0.219 0.000 2.573 39 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 39 Y C -2.587 173.322 175.900 0.016 0.000 1.170 39 Y CA -2.134 55.989 58.100 0.038 0.000 1.078 39 Y CB 1.664 40.020 38.460 -0.173 0.000 1.341 39 Y HN 0.860 nan 8.280 nan 0.000 0.459 40 D N 5.449 126.154 120.400 0.509 0.000 2.471 40 D HA 0.540 5.180 4.640 -0.000 0.000 0.245 40 D C -2.786 173.765 176.300 0.418 0.000 1.116 40 D CA -2.156 51.971 54.000 0.213 0.000 0.853 40 D CB 2.626 43.492 40.800 0.109 0.000 1.123 40 D HN 0.260 nan 8.370 nan 0.000 0.540 41 P HA 0.034 nan 4.420 nan 0.000 0.242 41 P C 0.442 177.929 177.300 0.312 0.000 1.198 41 P CA 0.430 63.736 63.100 0.344 0.000 0.756 41 P CB 0.209 31.889 31.700 -0.034 0.000 0.911 42 R N -1.366 119.302 120.500 0.279 0.000 2.476 42 R HA 0.142 4.482 4.340 -0.000 0.000 0.276 42 R C 0.561 176.981 176.300 0.200 0.000 0.941 42 R CA -0.036 56.173 56.100 0.182 0.000 1.088 42 R CB 0.270 30.618 30.300 0.079 0.000 1.216 42 R HN -0.159 nan 8.270 nan 0.000 0.533 43 K N -1.729 118.927 120.400 0.427 0.000 6.888 43 K HA -0.290 4.030 4.320 -0.000 0.000 0.474 43 K C 1.020 177.706 176.600 0.143 0.000 0.356 43 K CA 2.140 58.593 56.287 0.277 0.000 1.962 43 K CB -1.836 30.487 32.500 -0.295 0.000 0.628 43 K HN 0.158 nan 8.250 nan 0.000 0.782 44 T N -0.225 114.366 114.554 0.062 0.000 10.555 44 T HA -0.385 3.965 4.350 -0.000 0.000 0.353 44 T C 0.799 175.521 174.700 0.037 0.000 1.522 44 T CA 4.161 66.290 62.100 0.049 0.000 2.084 44 T CB -1.864 67.057 68.868 0.088 0.000 2.477 44 T HN 1.008 nan 8.240 nan 0.000 0.766 45 T N 1.291 115.907 114.554 0.103 0.000 2.813 45 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 45 T C -0.954 173.794 174.700 0.079 0.000 1.036 45 T CA -0.494 61.664 62.100 0.098 0.000 1.044 45 T CB 1.051 70.002 68.868 0.138 0.000 0.993 45 T HN 0.512 nan 8.240 nan 0.000 0.535 46 P HA -0.036 nan 4.420 nan 0.000 0.212 46 P C 0.411 177.808 177.300 0.162 0.000 1.180 46 P CA 0.894 64.013 63.100 0.032 0.000 0.902 46 P CB -0.118 31.603 31.700 0.036 0.000 0.778 47 D N 0.738 121.260 120.400 0.203 0.000 2.498 47 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 47 D C 0.763 177.292 176.300 0.382 0.000 1.188 47 D CA -0.242 53.931 54.000 0.288 0.000 1.028 47 D CB -0.403 40.525 40.800 0.213 0.000 1.087 47 D HN 0.319 nan 8.370 nan 0.000 0.510 48 W N 4.029 125.390 121.300 0.102 0.000 3.278 48 W HA 0.262 4.922 4.660 -0.000 0.000 0.308 48 W C -0.915 175.718 176.519 0.190 0.000 1.253 48 W CA -0.494 56.930 57.345 0.132 0.000 1.759 48 W CB -0.629 28.883 29.460 0.086 0.000 1.093 48 W HN 0.117 nan 8.180 nan 0.000 0.648 49 L N 1.849 123.046 121.223 -0.044 0.000 2.543 49 L HA 0.539 4.879 4.340 -0.000 0.000 0.265 49 L C -1.251 175.607 176.870 -0.021 0.000 0.945 49 L CA -1.227 53.492 54.840 -0.201 0.000 0.869 49 L CB 1.847 43.463 42.059 -0.739 0.000 1.294 49 L HN -0.034 nan 8.230 nan 0.000 0.405 50 K N 4.967 125.329 120.400 -0.064 0.000 2.640 50 K HA 0.600 4.920 4.320 -0.000 0.000 0.245 50 K C -1.823 174.591 176.600 -0.311 0.000 0.962 50 K CA -0.528 55.618 56.287 -0.236 0.000 0.896 50 K CB 1.614 33.842 32.500 -0.453 0.000 1.147 50 K HN 0.495 nan 8.250 nan 0.000 0.445 51 V N 3.647 123.456 119.914 -0.174 0.000 2.240 51 V HA 0.055 4.175 4.120 -0.000 0.000 0.265 51 V C 0.060 176.096 176.094 -0.097 0.000 1.073 51 V CA -0.962 61.264 62.300 -0.124 0.000 0.857 51 V CB 0.540 32.320 31.823 -0.072 0.000 1.114 51 V HN 0.760 nan 8.190 nan 0.000 0.469 52 D N 3.653 123.985 120.400 -0.114 0.000 2.819 52 D HA -0.088 4.552 4.640 -0.000 0.000 0.236 52 D C 1.329 177.612 176.300 -0.029 0.000 1.181 52 D CA 0.723 54.684 54.000 -0.065 0.000 0.855 52 D CB 1.492 42.266 40.800 -0.044 0.000 1.146 52 D HN 0.398 nan 8.370 nan 0.000 0.540 53 V N 2.642 122.539 119.914 -0.028 0.000 2.261 53 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 53 V C 2.157 178.244 176.094 -0.012 0.000 1.047 53 V CA 1.695 63.984 62.300 -0.018 0.000 1.015 53 V CB -0.816 30.997 31.823 -0.016 0.000 0.642 53 V HN 0.508 nan 8.190 nan 0.000 0.446 54 E N 1.374 121.565 120.200 -0.015 0.000 2.002 54 E HA -0.240 4.110 4.350 -0.000 0.000 0.205 54 E C 2.366 178.966 176.600 -0.001 0.000 1.020 54 E CA 1.831 58.224 56.400 -0.013 0.000 0.856 54 E CB -0.745 28.941 29.700 -0.023 0.000 0.788 54 E HN 0.391 nan 8.360 nan 0.000 0.477 55 R N 0.400 120.888 120.500 -0.019 0.000 2.190 55 R HA -0.284 4.056 4.340 -0.000 0.000 0.255 55 R C 2.216 178.573 176.300 0.094 0.000 1.143 55 R CA 1.715 57.793 56.100 -0.037 0.000 0.965 55 R CB -1.370 28.939 30.300 0.015 0.000 0.889 55 R HN 0.393 nan 8.270 nan 0.000 0.448 56 A N 1.521 124.411 122.820 0.117 0.000 1.848 56 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 56 A C 2.223 179.880 177.584 0.121 0.000 1.220 56 A CA 1.929 54.048 52.037 0.137 0.000 0.645 56 A CB -0.569 18.456 19.000 0.041 0.000 0.842 56 A HN 0.233 nan 8.150 nan 0.000 0.451 57 R N -1.653 118.866 120.500 0.033 0.000 2.143 57 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 57 R C 2.037 178.362 176.300 0.041 0.000 1.126 57 R CA 2.147 58.245 56.100 -0.005 0.000 0.927 57 R CB -1.654 28.626 30.300 -0.033 0.000 0.860 57 R HN 0.733 nan 8.270 nan 0.000 0.433 58 Y N 0.208 120.452 120.300 -0.093 0.000 1.977 58 Y HA -0.349 4.201 4.550 -0.000 0.000 0.264 58 Y C 2.421 178.295 175.900 -0.043 0.000 1.167 58 Y CA 1.917 59.925 58.100 -0.153 0.000 1.102 58 Y CB -1.169 37.075 38.460 -0.359 0.000 0.948 58 Y HN 0.164 nan 8.280 nan 0.000 0.489 59 W N 0.332 121.940 121.300 0.513 0.000 2.290 59 W HA -0.372 4.288 4.660 -0.000 0.000 0.323 59 W C 2.559 179.141 176.519 0.105 0.000 1.260 59 W CA 1.444 59.000 57.345 0.353 0.000 1.266 59 W CB -0.848 28.710 29.460 0.165 0.000 1.149 59 W HN 0.192 nan 8.180 nan 0.000 0.482 60 L N 0.769 122.170 121.223 0.296 0.000 2.054 60 L HA -0.402 3.938 4.340 -0.000 0.000 0.220 60 L C 2.621 179.515 176.870 0.040 0.000 1.081 60 L CA 1.793 56.691 54.840 0.096 0.000 0.780 60 L CB -2.008 40.042 42.059 -0.014 0.000 0.893 60 L HN 0.149 nan 8.230 nan 0.000 0.438 61 S N 0.342 116.022 115.700 -0.033 0.000 2.296 61 S HA -0.261 4.209 4.470 -0.000 0.000 0.442 61 S C 0.929 175.501 174.600 -0.048 0.000 0.989 61 S CA 1.368 59.492 58.200 -0.128 0.000 2.572 61 S CB -1.799 61.180 63.200 -0.368 0.000 1.879 61 S HN 0.222 nan 8.310 nan 0.000 0.479 62 V N 0.616 120.518 119.914 -0.019 0.000 2.655 62 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 62 V C 1.923 178.058 176.094 0.069 0.000 1.044 62 V CA -0.412 61.908 62.300 0.033 0.000 1.095 62 V CB -0.616 31.247 31.823 0.066 0.000 0.952 62 V HN 1.175 nan 8.190 nan 0.000 0.485 63 G N 2.969 111.794 108.800 0.042 0.000 2.670 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.358 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.358 63 G C 0.682 175.604 174.900 0.037 0.000 0.746 63 G CA 0.540 45.661 45.100 0.036 0.000 0.687 63 G HN 1.849 nan 8.290 nan 0.000 0.561 64 A N -0.591 122.264 122.820 0.058 0.000 2.512 64 A HA 0.421 4.741 4.320 -0.000 0.000 0.278 64 A C 0.599 178.196 177.584 0.023 0.000 1.128 64 A CA 0.554 52.616 52.037 0.042 0.000 0.818 64 A CB 0.069 19.127 19.000 0.097 0.000 1.044 64 A HN 0.540 nan 8.150 nan 0.000 0.526 65 Q N 3.186 122.991 119.800 0.008 0.000 2.230 65 Q HA 0.641 4.981 4.340 -0.000 0.000 0.253 65 Q C -2.476 173.533 176.000 0.016 0.000 0.919 65 Q CA -1.446 54.368 55.803 0.018 0.000 0.908 65 Q CB 2.213 30.960 28.738 0.015 0.000 1.245 65 Q HN 0.548 nan 8.270 nan 0.000 0.437 66 P HA 0.360 nan 4.420 nan 0.000 0.294 66 P C -0.979 176.341 177.300 0.034 0.000 1.297 66 P CA -0.616 62.503 63.100 0.032 0.000 1.025 66 P CB 1.685 33.418 31.700 0.054 0.000 1.457 67 T N 0.507 115.077 114.554 0.026 0.000 2.734 67 T HA 0.035 4.385 4.350 -0.000 0.000 0.314 67 T C 0.857 175.576 174.700 0.032 0.000 1.057 67 T CA 0.579 62.693 62.100 0.022 0.000 1.047 67 T CB -0.288 68.588 68.868 0.014 0.000 0.991 67 T HN 0.363 nan 8.240 nan 0.000 0.540 68 D N 0.771 121.185 120.400 0.024 0.000 2.084 68 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 68 D C 2.330 178.644 176.300 0.024 0.000 0.981 68 D CA 1.538 55.553 54.000 0.024 0.000 0.841 68 D CB -0.694 40.112 40.800 0.011 0.000 0.997 68 D HN 0.655 nan 8.370 nan 0.000 0.454 69 T N 0.101 114.663 114.554 0.012 0.000 2.760 69 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 69 T C 1.998 176.715 174.700 0.028 0.000 1.047 69 T CA 1.345 63.452 62.100 0.011 0.000 1.139 69 T CB -0.673 68.192 68.868 -0.005 0.000 0.855 69 T HN 0.205 nan 8.240 nan 0.000 0.471 70 A N 2.512 125.351 122.820 0.031 0.000 1.834 70 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 70 A C 2.329 179.960 177.584 0.079 0.000 1.203 70 A CA 2.216 54.280 52.037 0.045 0.000 0.621 70 A CB -1.050 17.972 19.000 0.038 0.000 0.841 70 A HN 0.518 nan 8.150 nan 0.000 0.446 71 R N -0.357 120.207 120.500 0.106 0.000 2.222 71 R HA -0.289 4.051 4.340 -0.000 0.000 0.235 71 R C 2.464 178.876 176.300 0.187 0.000 1.112 71 R CA 2.739 58.961 56.100 0.203 0.000 0.897 71 R CB -0.462 29.938 30.300 0.167 0.000 0.882 71 R HN 0.547 nan 8.270 nan 0.000 0.429 72 R N 1.258 121.790 120.500 0.054 0.000 2.152 72 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 72 R C 2.098 178.407 176.300 0.016 0.000 1.117 72 R CA 1.585 57.679 56.100 -0.011 0.000 0.981 72 R CB -1.099 29.173 30.300 -0.047 0.000 0.870 72 R HN 0.513 nan 8.270 nan 0.000 0.451 73 L N 0.950 122.188 121.223 0.026 0.000 2.017 73 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 73 L C 2.280 179.162 176.870 0.019 0.000 1.073 73 L CA 1.578 56.411 54.840 -0.012 0.000 0.745 73 L CB -0.956 41.114 42.059 0.019 0.000 0.894 73 L HN 0.297 nan 8.230 nan 0.000 0.432 74 L N -0.189 121.091 121.223 0.095 0.000 2.017 74 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 74 L C 2.924 179.921 176.870 0.211 0.000 1.073 74 L CA 1.527 56.443 54.840 0.126 0.000 0.745 74 L CB -0.427 41.712 42.059 0.133 0.000 0.894 74 L HN 0.383 nan 8.230 nan 0.000 0.432 75 R N -0.352 120.381 120.500 0.389 0.000 2.094 75 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 75 R C 2.297 178.671 176.300 0.122 0.000 1.137 75 R CA 2.044 58.346 56.100 0.337 0.000 0.943 75 R CB -0.476 29.792 30.300 -0.054 0.000 0.850 75 R HN 0.416 nan 8.270 nan 0.000 0.433 76 Q N 0.552 120.377 119.800 0.043 0.000 2.029 76 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 76 Q C 1.894 177.899 176.000 0.007 0.000 0.999 76 Q CA 2.515 58.318 55.803 0.000 0.000 0.857 76 Q CB -0.487 28.225 28.738 -0.043 0.000 0.926 76 Q HN 0.465 nan 8.270 nan 0.000 0.415 77 A N -0.141 122.678 122.820 -0.003 0.000 1.915 77 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 77 A C 1.342 178.936 177.584 0.017 0.000 1.198 77 A CA 2.419 54.449 52.037 -0.011 0.000 0.647 77 A CB -1.084 17.906 19.000 -0.015 0.000 0.825 77 A HN 1.007 nan 8.150 nan 0.000 0.456 78 G N -3.188 105.643 108.800 0.051 0.000 3.043 78 G HA2 0.181 4.141 3.960 -0.000 0.000 0.239 78 G HA3 0.181 4.141 3.960 -0.000 0.000 0.239 78 G C -0.110 174.817 174.900 0.045 0.000 1.042 78 G CA -0.122 45.011 45.100 0.055 0.000 1.189 78 G HN 1.205 nan 8.290 nan 0.000 0.578 79 V N -0.197 119.758 119.914 0.070 0.000 3.623 79 V HA 0.304 4.424 4.120 -0.000 0.000 0.283 79 V C 1.072 177.149 176.094 -0.029 0.000 1.643 79 V CA 0.535 62.834 62.300 -0.002 0.000 1.121 79 V CB -0.212 31.590 31.823 -0.034 0.000 0.933 79 V HN 0.556 nan 8.190 nan 0.000 0.420 80 F N 0.406 120.354 119.950 -0.002 0.000 2.728 80 F HA 0.403 4.930 4.527 0.000 0.000 0.314 80 F C 1.362 177.161 175.800 -0.002 0.000 1.094 80 F CA -0.283 57.717 58.000 -0.001 0.000 1.217 80 F CB 0.874 39.872 39.000 -0.003 0.000 1.056 80 F HN -0.089 nan 8.300 nan 0.000 0.577 81 R N 2.416 123.036 120.500 0.199 0.000 2.893 81 R HA 0.023 4.363 4.340 -0.000 0.000 0.243 81 R C 1.661 178.009 176.300 0.080 0.000 1.481 81 R CA -0.033 56.136 56.100 0.116 0.000 1.250 81 R CB 0.177 30.520 30.300 0.072 0.000 1.213 81 R HN 0.464 nan 8.270 nan 0.000 0.609 82 Q N 1.923 121.776 119.800 0.088 0.000 2.224 82 Q HA -0.279 4.061 4.340 -0.000 0.000 0.213 82 Q C -0.312 175.708 176.000 0.033 0.000 0.998 82 Q CA 1.338 57.174 55.803 0.055 0.000 0.895 82 Q CB -0.226 28.546 28.738 0.056 0.000 0.926 82 Q HN 0.540 nan 8.270 nan 0.000 0.417 83 E N 0.000 120.219 120.200 0.031 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.413 56.400 0.021 0.000 0.976 83 E CB 0.000 29.712 29.700 0.019 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440