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 3jst_1_B DATA FIRST_RESID 4 DATA SEQUENCE NRLTESEMNE ALRALDGWQK VDGREAITRS FKFKDFSTAF GFMAQAALYA DATA SEQUENCE EKLDHHPEWF NAYNRVDVTL ATHSENGVTE LDIKMARKMN AIAG 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.499 175.510 -0.019 0.000 1.280 4 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 4 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 5 R N 0.831 121.322 120.500 -0.014 0.000 2.531 5 R HA 0.497 4.843 4.340 0.010 0.000 0.273 5 R C -0.384 175.909 176.300 -0.011 0.000 1.070 5 R CA -0.485 55.608 56.100 -0.011 0.000 1.112 5 R CB 0.547 30.843 30.300 -0.007 0.000 1.049 5 R HN 0.490 nan 8.270 nan 0.000 0.508 6 L N 3.179 124.395 121.223 -0.011 0.000 2.416 6 L HA 0.118 4.464 4.340 0.010 0.000 0.272 6 L C 1.034 177.901 176.870 -0.004 0.000 1.161 6 L CA -0.366 54.468 54.840 -0.010 0.000 0.845 6 L CB 0.910 42.962 42.059 -0.011 0.000 1.119 6 L HN 0.921 nan 8.230 nan 0.000 0.464 7 T N -1.663 112.888 114.554 -0.005 0.000 2.667 7 T HA -0.017 4.339 4.350 0.010 0.000 0.305 7 T C 1.020 175.721 174.700 0.002 0.000 1.022 7 T CA -0.366 61.733 62.100 -0.002 0.000 0.995 7 T CB 0.929 69.795 68.868 -0.002 0.000 1.026 7 T HN 0.757 nan 8.240 nan 0.000 0.527 8 E N -0.126 120.076 120.200 0.004 0.000 2.085 8 E HA -0.188 4.168 4.350 0.010 0.000 0.194 8 E C 2.265 178.868 176.600 0.006 0.000 0.994 8 E CA 1.396 57.800 56.400 0.006 0.000 0.801 8 E CB -0.343 29.361 29.700 0.007 0.000 0.743 8 E HN 0.677 nan 8.360 nan 0.000 0.453 9 S N -0.063 115.639 115.700 0.003 0.000 2.355 9 S HA -0.180 4.296 4.470 0.010 0.000 0.222 9 S C 1.753 176.353 174.600 0.001 0.000 1.031 9 S CA 1.523 59.724 58.200 0.002 0.000 0.993 9 S CB -0.199 63.002 63.200 0.001 0.000 0.859 9 S HN 0.324 nan 8.310 nan 0.000 0.453 10 E N 0.200 120.399 120.200 -0.002 0.000 2.106 10 E HA -0.158 4.198 4.350 0.010 0.000 0.192 10 E C 2.032 178.629 176.600 -0.004 0.000 0.984 10 E CA 1.386 57.783 56.400 -0.005 0.000 0.806 10 E CB -0.219 29.475 29.700 -0.009 0.000 0.750 10 E HN 0.516 nan 8.360 nan 0.000 0.458 11 M N 1.505 121.105 119.600 0.000 0.000 2.080 11 M HA -0.184 4.302 4.480 0.010 0.000 0.260 11 M C 1.509 177.816 176.300 0.012 0.000 1.068 11 M CA 1.613 56.916 55.300 0.006 0.000 1.109 11 M CB -0.093 32.515 32.600 0.013 0.000 1.342 11 M HN -0.078 nan 8.290 nan 0.000 0.405 12 N N 0.326 119.034 118.700 0.012 0.000 2.120 12 N HA -0.165 4.581 4.740 0.010 0.000 0.188 12 N C 1.701 177.219 175.510 0.013 0.000 1.024 12 N CA 1.691 54.750 53.050 0.016 0.000 0.852 12 N CB -0.463 38.032 38.487 0.013 0.000 1.003 12 N HN 0.580 nan 8.380 nan 0.000 0.424 13 E N 0.678 120.882 120.200 0.006 0.000 2.038 13 E HA -0.156 4.200 4.350 0.010 0.000 0.195 13 E C 1.917 178.518 176.600 0.001 0.000 1.000 13 E CA 1.273 57.674 56.400 0.003 0.000 0.803 13 E CB -0.091 29.608 29.700 -0.002 0.000 0.750 13 E HN 0.356 nan 8.360 nan 0.000 0.448 14 A N 1.129 123.946 122.820 -0.005 0.000 1.865 14 A HA -0.187 4.139 4.320 0.010 0.000 0.217 14 A C 2.213 179.795 177.584 -0.003 0.000 1.191 14 A CA 1.203 53.230 52.037 -0.017 0.000 0.623 14 A CB -0.789 18.192 19.000 -0.032 0.000 0.826 14 A HN 0.174 nan 8.150 nan 0.000 0.444 15 L N -1.061 120.173 121.223 0.019 0.000 2.079 15 L HA -0.224 4.122 4.340 0.010 0.000 0.210 15 L C 2.837 179.741 176.870 0.057 0.000 1.081 15 L CA 1.501 56.374 54.840 0.055 0.000 0.752 15 L CB -0.490 41.609 42.059 0.068 0.000 0.896 15 L HN 0.382 nan 8.230 nan 0.000 0.433 16 R N -0.128 120.394 120.500 0.036 0.000 2.127 16 R HA -0.136 4.210 4.340 0.010 0.000 0.238 16 R C 2.111 178.432 176.300 0.034 0.000 1.134 16 R CA 1.306 57.425 56.100 0.032 0.000 0.975 16 R CB -0.359 29.953 30.300 0.020 0.000 0.865 16 R HN 0.345 nan 8.270 nan 0.000 0.447 17 A N 0.389 123.224 122.820 0.026 0.000 2.251 17 A HA 0.139 4.465 4.320 0.010 0.000 0.209 17 A C 0.665 178.273 177.584 0.040 0.000 1.187 17 A CA 0.218 52.269 52.037 0.023 0.000 0.823 17 A CB 0.273 19.276 19.000 0.004 0.000 0.846 17 A HN 0.096 nan 8.150 nan 0.000 0.486 18 L N 1.593 122.856 121.223 0.068 0.000 2.384 18 L HA 0.270 4.616 4.340 0.010 0.000 0.261 18 L C -1.276 175.744 176.870 0.250 0.000 1.024 18 L CA -0.893 54.027 54.840 0.134 0.000 0.899 18 L CB 1.176 43.255 42.059 0.033 0.000 1.243 18 L HN 0.033 nan 8.230 nan 0.000 0.449 19 D N 2.695 123.216 120.400 0.202 0.000 2.531 19 D HA 0.162 4.808 4.640 0.010 0.000 0.239 19 D C 1.276 177.658 176.300 0.136 0.000 1.144 19 D CA 1.541 55.625 54.000 0.141 0.000 0.869 19 D CB 1.338 42.194 40.800 0.093 0.000 1.160 19 D HN 0.817 nan 8.370 nan 0.000 0.484 20 G N 1.720 110.523 108.800 0.004 0.000 2.225 20 G HA2 -0.283 3.683 3.960 0.010 0.000 0.254 20 G HA3 -0.283 3.683 3.960 0.010 0.000 0.254 20 G C -0.075 174.659 174.900 -0.276 0.000 0.988 20 G CA -0.106 44.876 45.100 -0.197 0.000 0.625 20 G HN 0.453 nan 8.290 nan 0.000 0.527 21 W N 1.371 122.634 121.300 -0.063 0.000 2.376 21 W HA 0.761 5.427 4.660 0.010 0.000 0.322 21 W C 0.488 176.995 176.519 -0.019 0.000 1.160 21 W CA -0.385 56.942 57.345 -0.031 0.000 1.218 21 W CB 0.964 30.431 29.460 0.012 0.000 1.205 21 W HN 0.042 nan 8.180 nan 0.000 0.559 22 Q N 1.667 121.590 119.800 0.205 0.000 2.456 22 Q HA 0.266 4.612 4.340 0.010 0.000 0.283 22 Q C -0.914 175.172 176.000 0.144 0.000 1.084 22 Q CA -1.366 54.512 55.803 0.125 0.000 0.801 22 Q CB 2.412 31.177 28.738 0.044 0.000 1.434 22 Q HN 0.445 nan 8.270 nan 0.000 0.419 23 K N 0.835 121.295 120.400 0.100 0.000 2.401 23 K HA 0.225 4.551 4.320 0.010 0.000 0.278 23 K C -0.420 176.225 176.600 0.074 0.000 1.018 23 K CA -0.191 56.149 56.287 0.088 0.000 0.981 23 K CB 0.625 33.161 32.500 0.060 0.000 0.933 23 K HN 0.332 nan 8.250 nan 0.000 0.477 24 V N 4.374 124.336 119.914 0.081 0.000 2.572 24 V HA -0.056 4.070 4.120 0.010 0.000 0.291 24 V C -0.101 176.019 176.094 0.044 0.000 1.039 24 V CA -0.205 62.133 62.300 0.064 0.000 1.055 24 V CB 0.853 32.721 31.823 0.074 0.000 0.969 24 V HN 0.806 nan 8.190 nan 0.000 0.482 25 D N 4.181 124.601 120.400 0.032 0.000 2.472 25 D HA 0.300 4.946 4.640 0.010 0.000 0.248 25 D C 1.204 177.518 176.300 0.024 0.000 1.174 25 D CA 1.681 55.695 54.000 0.023 0.000 0.883 25 D CB 0.642 41.451 40.800 0.016 0.000 1.149 25 D HN 0.987 nan 8.370 nan 0.000 0.488 26 G N 2.622 111.435 108.800 0.022 0.000 2.162 26 G HA2 -0.320 3.646 3.960 0.010 0.000 0.260 26 G HA3 -0.320 3.646 3.960 0.010 0.000 0.260 26 G C 0.494 175.408 174.900 0.023 0.000 0.976 26 G CA 0.410 45.522 45.100 0.019 0.000 0.655 26 G HN 0.661 nan 8.290 nan 0.000 0.533 27 R N -0.110 120.407 120.500 0.029 0.000 2.698 27 R HA 0.439 4.785 4.340 0.010 0.000 0.275 27 R C -0.958 175.364 176.300 0.037 0.000 1.001 27 R CA -0.856 55.263 56.100 0.033 0.000 0.896 27 R CB 0.896 31.221 30.300 0.041 0.000 1.218 27 R HN 0.011 nan 8.270 nan 0.000 0.462 28 E N 2.280 122.499 120.200 0.032 0.000 1.802 28 E HA 0.307 4.663 4.350 0.010 0.000 0.265 28 E C -0.969 175.659 176.600 0.047 0.000 1.168 28 E CA 0.075 56.495 56.400 0.033 0.000 1.033 28 E CB 0.963 30.675 29.700 0.020 0.000 1.095 28 E HN 0.576 nan 8.360 nan 0.000 0.436 29 A N 2.352 125.210 122.820 0.063 0.000 2.608 29 A HA 0.681 5.007 4.320 0.010 0.000 0.292 29 A C -0.704 176.951 177.584 0.118 0.000 1.066 29 A CA -0.894 51.197 52.037 0.089 0.000 0.676 29 A CB 1.024 20.082 19.000 0.097 0.000 1.277 29 A HN 0.404 nan 8.150 nan 0.000 0.413 30 I N -1.524 119.146 120.570 0.167 0.000 2.693 30 I HA 0.937 5.113 4.170 0.010 0.000 0.303 30 I C -0.312 176.067 176.117 0.436 0.000 1.025 30 I CA -0.586 60.873 61.300 0.266 0.000 1.086 30 I CB 2.300 40.447 38.000 0.244 0.000 1.268 30 I HN 0.620 nan 8.210 nan 0.000 0.440 31 T N 2.997 117.822 114.554 0.451 0.000 2.923 31 T HA 0.562 4.918 4.350 0.010 0.000 0.311 31 T C -1.308 173.289 174.700 -0.171 0.000 1.183 31 T CA -0.688 61.566 62.100 0.256 0.000 1.020 31 T CB 1.804 70.745 68.868 0.121 0.000 1.165 31 T HN 0.919 nan 8.240 nan 0.000 0.482 32 R N 2.132 122.221 120.500 -0.686 0.000 2.651 32 R HA 0.674 5.020 4.340 0.010 0.000 0.278 32 R C -1.443 174.478 176.300 -0.632 0.000 1.010 32 R CA -0.536 54.955 56.100 -1.014 0.000 0.896 32 R CB 1.877 30.898 30.300 -2.132 0.000 1.211 32 R HN 0.602 nan 8.270 nan 0.000 0.456 33 S N 3.660 119.033 115.700 -0.545 0.000 2.422 33 S HA 0.450 4.926 4.470 0.010 0.000 0.308 33 S C -1.062 173.244 174.600 -0.489 0.000 1.097 33 S CA -0.418 57.596 58.200 -0.311 0.000 1.099 33 S CB 0.296 63.393 63.200 -0.172 0.000 0.976 33 S HN 0.334 nan 8.310 nan 0.000 0.471 34 F N 2.576 122.347 119.950 -0.298 0.000 2.404 34 F HA 0.491 5.023 4.527 0.009 0.000 0.339 34 F C 0.627 176.089 175.800 -0.564 0.000 1.105 34 F CA -0.627 57.042 58.000 -0.553 0.000 1.087 34 F CB 1.046 39.590 39.000 -0.760 0.000 1.143 34 F HN 0.263 nan 8.300 nan 0.000 0.491 35 K N 3.995 124.077 120.400 -0.530 0.000 2.463 35 K HA 0.533 4.859 4.320 0.010 0.000 0.255 35 K C -1.657 174.615 176.600 -0.547 0.000 0.942 35 K CA -0.400 55.657 56.287 -0.383 0.000 0.814 35 K CB 0.944 33.333 32.500 -0.185 0.000 1.122 35 K HN 0.461 nan 8.250 nan 0.000 0.425 36 F N 1.784 121.691 119.950 -0.072 0.000 2.518 36 F HA 0.361 4.892 4.527 0.007 0.000 0.338 36 F C 1.689 177.441 175.800 -0.080 0.000 1.065 36 F CA -0.844 57.104 58.000 -0.087 0.000 1.012 36 F CB 0.876 39.798 39.000 -0.130 0.000 1.297 36 F HN 0.472 nan 8.300 nan 0.000 0.489 37 K N -0.592 119.895 120.400 0.145 0.000 2.148 37 K HA -0.102 4.224 4.320 0.010 0.000 0.204 37 K C -0.687 175.921 176.600 0.013 0.000 1.050 37 K CA 1.695 58.021 56.287 0.065 0.000 0.942 37 K CB -0.086 32.450 32.500 0.061 0.000 0.724 37 K HN 0.817 nan 8.250 nan 0.000 0.446 38 D N -3.383 116.980 120.400 -0.062 0.000 2.713 38 D HA -0.048 4.598 4.640 0.010 0.000 0.306 38 D C 0.241 176.345 176.300 -0.326 0.000 1.299 38 D CA -0.733 53.123 54.000 -0.241 0.000 0.823 38 D CB -0.340 40.436 40.800 -0.041 0.000 1.353 38 D HN -0.119 nan 8.370 nan 0.000 0.447 39 F N 0.711 120.311 119.950 -0.582 0.000 2.134 39 F HA -0.110 4.422 4.527 0.008 0.000 0.299 39 F C 2.360 178.072 175.800 -0.145 0.000 1.097 39 F CA 2.284 60.077 58.000 -0.345 0.000 1.264 39 F CB -0.304 38.593 39.000 -0.172 0.000 1.001 39 F HN 0.354 nan 8.300 nan 0.000 0.479 40 S N -0.509 115.098 115.700 -0.154 0.000 2.359 40 S HA -0.247 4.229 4.470 0.010 0.000 0.223 40 S C 2.066 176.522 174.600 -0.240 0.000 1.039 40 S CA 2.410 60.506 58.200 -0.175 0.000 1.042 40 S CB -0.839 62.345 63.200 -0.027 0.000 0.915 40 S HN 0.573 nan 8.310 nan 0.000 0.439 41 T N 1.946 116.365 114.554 -0.226 0.000 2.746 41 T HA 0.048 4.404 4.350 0.010 0.000 0.267 41 T C 2.089 176.412 174.700 -0.628 0.000 1.039 41 T CA 1.280 63.203 62.100 -0.295 0.000 1.142 41 T CB -0.738 68.042 68.868 -0.147 0.000 0.866 41 T HN 0.543 nan 8.240 nan 0.000 0.444 42 A N 1.106 123.532 122.820 -0.657 0.000 1.902 42 A HA -0.033 4.293 4.320 0.010 0.000 0.217 42 A C 2.002 179.262 177.584 -0.540 0.000 1.181 42 A CA 1.295 52.844 52.037 -0.812 0.000 0.623 42 A CB -0.911 17.908 19.000 -0.301 0.000 0.818 42 A HN 0.472 nan 8.150 nan 0.000 0.443 43 F N 1.177 120.689 119.950 -0.730 0.000 2.186 43 F HA 0.064 4.596 4.527 0.008 0.000 0.299 43 F C 2.264 177.823 175.800 -0.402 0.000 1.090 43 F CA 1.077 58.693 58.000 -0.639 0.000 1.307 43 F CB -0.769 37.702 39.000 -0.881 0.000 1.019 43 F HN 0.189 nan 8.300 nan 0.000 0.489 44 G N -0.025 108.508 108.800 -0.445 0.000 2.440 44 G HA2 -0.359 3.607 3.960 0.010 0.000 0.218 44 G HA3 -0.359 3.607 3.960 0.010 0.000 0.218 44 G C 1.723 176.406 174.900 -0.361 0.000 1.154 44 G CA 0.945 45.802 45.100 -0.404 0.000 0.767 44 G HN 0.474 nan 8.290 nan 0.000 0.552 45 F N 1.142 120.777 119.950 -0.525 0.000 2.095 45 F HA -0.047 4.485 4.527 0.009 0.000 0.298 45 F C 2.751 178.385 175.800 -0.277 0.000 1.104 45 F CA 1.901 59.646 58.000 -0.426 0.000 1.232 45 F CB -0.138 38.466 39.000 -0.660 0.000 0.987 45 F HN 0.087 nan 8.300 nan 0.000 0.475 46 M N 0.276 119.657 119.600 -0.364 0.000 2.117 46 M HA -0.161 4.325 4.480 0.010 0.000 0.262 46 M C 2.518 178.650 176.300 -0.280 0.000 1.065 46 M CA 1.636 56.706 55.300 -0.383 0.000 1.114 46 M CB -0.836 31.433 32.600 -0.550 0.000 1.361 46 M HN 0.351 nan 8.290 nan 0.000 0.408 47 A N 0.318 122.834 122.820 -0.506 0.000 1.873 47 A HA -0.248 4.079 4.320 0.010 0.000 0.218 47 A C 2.019 179.455 177.584 -0.247 0.000 1.193 47 A CA 1.845 53.619 52.037 -0.438 0.000 0.629 47 A CB -0.829 17.789 19.000 -0.637 0.000 0.826 47 A HN 0.586 nan 8.150 nan 0.000 0.447 48 Q N -0.972 118.665 119.800 -0.272 0.000 2.079 48 Q HA -0.052 4.294 4.340 0.010 0.000 0.200 48 Q C 2.413 178.310 176.000 -0.172 0.000 0.974 48 Q CA 1.235 56.918 55.803 -0.200 0.000 0.840 48 Q CB -0.349 28.266 28.738 -0.204 0.000 0.898 48 Q HN 0.691 nan 8.270 nan 0.000 0.430 49 A N 1.074 123.739 122.820 -0.259 0.000 1.969 49 A HA -0.057 4.269 4.320 0.010 0.000 0.218 49 A C 2.275 179.835 177.584 -0.041 0.000 1.169 49 A CA 1.391 53.312 52.037 -0.192 0.000 0.635 49 A CB -0.586 18.211 19.000 -0.339 0.000 0.810 49 A HN 0.380 nan 8.150 nan 0.000 0.445 50 A N -0.018 122.836 122.820 0.058 0.000 1.933 50 A HA -0.029 4.297 4.320 0.010 0.000 0.218 50 A C 2.132 179.735 177.584 0.032 0.000 1.175 50 A CA 1.403 53.497 52.037 0.094 0.000 0.628 50 A CB -0.583 18.510 19.000 0.154 0.000 0.814 50 A HN 0.476 nan 8.150 nan 0.000 0.444 51 L N -2.298 118.930 121.223 0.009 0.000 2.012 51 L HA -0.224 4.122 4.340 0.010 0.000 0.210 51 L C 2.610 179.503 176.870 0.038 0.000 1.073 51 L CA 1.899 56.748 54.840 0.014 0.000 0.748 51 L CB -0.688 41.372 42.059 0.003 0.000 0.891 51 L HN 0.531 nan 8.230 nan 0.000 0.431 52 Y N 0.538 120.779 120.300 -0.098 0.000 2.293 52 Y HA -0.192 4.364 4.550 0.011 0.000 0.291 52 Y C 2.477 178.297 175.900 -0.133 0.000 1.137 52 Y CA 0.787 58.823 58.100 -0.105 0.000 1.202 52 Y CB -0.321 38.074 38.460 -0.110 0.000 0.990 52 Y HN 0.111 nan 8.280 nan 0.000 0.537 53 A N 0.011 122.754 122.820 -0.129 0.000 1.908 53 A HA -0.182 4.144 4.320 0.010 0.000 0.218 53 A C 2.139 179.490 177.584 -0.388 0.000 1.181 53 A CA 1.945 53.795 52.037 -0.311 0.000 0.627 53 A CB -0.508 18.340 19.000 -0.254 0.000 0.818 53 A HN 0.441 nan 8.150 nan 0.000 0.445 54 E N -0.437 119.660 120.200 -0.172 0.000 2.208 54 E HA -0.133 4.223 4.350 0.010 0.000 0.193 54 E C 1.958 178.478 176.600 -0.133 0.000 0.988 54 E CA 1.003 57.349 56.400 -0.089 0.000 0.828 54 E CB -0.203 29.506 29.700 0.015 0.000 0.763 54 E HN 0.728 nan 8.360 nan 0.000 0.478 55 K N 0.825 121.118 120.400 -0.178 0.000 2.026 55 K HA -0.070 4.256 4.320 0.010 0.000 0.208 55 K C 2.058 178.491 176.600 -0.278 0.000 1.048 55 K CA 0.865 57.031 56.287 -0.203 0.000 0.929 55 K CB 0.002 32.377 32.500 -0.208 0.000 0.713 55 K HN 0.073 nan 8.250 nan 0.000 0.439 56 L N 0.422 121.395 121.223 -0.417 0.000 2.492 56 L HA -0.022 4.324 4.340 0.010 0.000 0.223 56 L C 0.164 176.894 176.870 -0.232 0.000 1.132 56 L CA 0.187 54.807 54.840 -0.366 0.000 0.850 56 L CB -0.235 41.541 42.059 -0.471 0.000 0.966 56 L HN 0.349 nan 8.230 nan 0.000 0.454 57 D N 0.721 120.974 120.400 -0.244 0.000 2.697 57 D HA -0.292 4.354 4.640 0.010 0.000 0.235 57 D C -0.210 175.961 176.300 -0.215 0.000 1.167 57 D CA 0.822 54.704 54.000 -0.197 0.000 0.656 57 D CB -1.006 39.766 40.800 -0.047 0.000 1.025 57 D HN 0.485 nan 8.370 nan 0.000 0.419 58 H N 0.147 118.860 119.070 -0.595 0.000 3.239 58 H HA 0.429 4.991 4.556 0.010 0.000 0.320 58 H C -1.170 173.855 175.328 -0.505 0.000 1.074 58 H CA -0.611 55.195 56.048 -0.403 0.000 1.553 58 H CB 0.516 30.114 29.762 -0.273 0.000 1.752 58 H HN 0.189 nan 8.280 nan 0.000 0.513 59 H N 5.016 123.854 119.070 -0.387 0.000 2.459 59 H HA 0.359 4.921 4.556 0.010 0.000 0.332 59 H C -2.001 173.077 175.328 -0.417 0.000 1.094 59 H CA -1.679 54.167 56.048 -0.335 0.000 1.224 59 H CB 1.154 30.792 29.762 -0.207 0.000 1.449 59 H HN 0.521 nan 8.280 nan 0.000 0.484 60 P HA 0.137 nan 4.420 nan 0.000 0.276 60 P C -0.734 176.397 177.300 -0.282 0.000 1.252 60 P CA -0.689 62.165 63.100 -0.410 0.000 0.802 60 P CB 1.331 32.618 31.700 -0.687 0.000 1.035 61 E N 1.032 121.195 120.200 -0.062 0.000 2.130 61 E HA 0.336 4.692 4.350 0.010 0.000 0.284 61 E C -0.854 175.929 176.600 0.305 0.000 1.018 61 E CA -0.320 56.152 56.400 0.120 0.000 0.817 61 E CB 0.460 30.243 29.700 0.138 0.000 1.078 61 E HN 0.380 nan 8.360 nan 0.000 0.396 62 W N 3.506 124.926 121.300 0.200 0.000 3.217 62 W HA 0.547 5.213 4.660 0.011 0.000 0.323 62 W C -2.056 174.634 176.519 0.284 0.000 1.216 62 W CA -1.993 55.502 57.345 0.251 0.000 1.194 62 W CB -0.266 29.346 29.460 0.252 0.000 1.397 62 W HN 0.327 nan 8.180 nan 0.000 0.537 63 F N 3.943 124.081 119.950 0.313 0.000 2.495 63 F HA 0.562 5.095 4.527 0.011 0.000 0.327 63 F C -0.636 175.229 175.800 0.108 0.000 1.103 63 F CA -0.741 57.357 58.000 0.163 0.000 0.949 63 F CB 1.410 40.499 39.000 0.150 0.000 1.142 63 F HN 0.526 nan 8.300 nan 0.000 0.457 64 N N 4.285 122.542 118.700 -0.737 0.000 2.258 64 N HA 0.729 5.475 4.740 0.010 0.000 0.299 64 N C -2.125 172.928 175.510 -0.761 0.000 1.047 64 N CA -0.509 52.225 53.050 -0.527 0.000 0.814 64 N CB 2.077 40.404 38.487 -0.267 0.000 1.413 64 N HN 0.842 nan 8.380 nan 0.000 0.478 65 A N 3.534 126.155 122.820 -0.331 0.000 2.499 65 A HA 0.436 4.762 4.320 0.010 0.000 0.280 65 A C -0.362 177.314 177.584 0.153 0.000 1.135 65 A CA -0.404 51.571 52.037 -0.102 0.000 0.744 65 A CB 0.149 19.167 19.000 0.030 0.000 1.213 65 A HN 0.911 nan 8.150 nan 0.000 0.434 66 Y N 2.767 123.083 120.300 0.027 0.000 2.817 66 Y HA -0.481 4.074 4.550 0.008 0.000 0.471 66 Y C 1.377 177.435 175.900 0.264 0.000 1.142 66 Y CA 3.137 61.313 58.100 0.126 0.000 2.725 66 Y CB -0.740 37.749 38.460 0.048 0.000 1.169 66 Y HN 0.806 nan 8.280 nan 0.000 0.619 67 N N 2.132 120.741 118.700 -0.151 0.000 2.336 67 N HA 0.120 4.866 4.740 0.010 0.000 0.189 67 N C -0.341 175.251 175.510 0.135 0.000 1.113 67 N CA 0.605 53.580 53.050 -0.126 0.000 0.858 67 N CB -0.115 38.224 38.487 -0.247 0.000 0.970 67 N HN 0.533 nan 8.380 nan 0.000 0.471 68 R N 0.168 120.758 120.500 0.150 0.000 2.407 68 R HA 0.575 4.921 4.340 0.010 0.000 0.303 68 R C -1.027 175.380 176.300 0.180 0.000 0.981 68 R CA -0.699 55.495 56.100 0.156 0.000 0.905 68 R CB 2.199 32.600 30.300 0.168 0.000 1.099 68 R HN -0.121 nan 8.270 nan 0.000 0.459 69 V N 3.182 123.235 119.914 0.232 0.000 2.447 69 V HA 0.192 4.318 4.120 0.010 0.000 0.292 69 V C -0.871 175.448 176.094 0.374 0.000 1.021 69 V CA -0.977 61.496 62.300 0.288 0.000 0.850 69 V CB 1.805 33.831 31.823 0.338 0.000 1.005 69 V HN 0.687 nan 8.190 nan 0.000 0.426 70 D N 3.707 124.344 120.400 0.395 0.000 2.233 70 D HA 0.568 5.214 4.640 0.010 0.000 0.240 70 D C -0.476 176.092 176.300 0.447 0.000 1.074 70 D CA -0.083 54.126 54.000 0.348 0.000 0.838 70 D CB 2.543 43.526 40.800 0.306 0.000 1.124 70 D HN 0.281 nan 8.370 nan 0.000 0.475 71 V N 2.016 122.171 119.914 0.401 0.000 2.540 71 V HA 0.466 4.592 4.120 0.010 0.000 0.302 71 V C 0.200 176.520 176.094 0.376 0.000 1.035 71 V CA -0.561 62.033 62.300 0.489 0.000 0.873 71 V CB 2.183 34.415 31.823 0.682 0.000 0.992 71 V HN 0.481 nan 8.190 nan 0.000 0.428 72 T N 6.024 120.785 114.554 0.345 0.000 2.824 72 T HA 0.689 5.045 4.350 0.010 0.000 0.282 72 T C -0.637 174.214 174.700 0.251 0.000 0.993 72 T CA -0.342 61.935 62.100 0.296 0.000 0.967 72 T CB 1.068 70.057 68.868 0.202 0.000 0.960 72 T HN 0.381 nan 8.240 nan 0.000 0.441 73 L N 2.777 124.157 121.223 0.262 0.000 2.333 73 L HA 0.899 5.245 4.340 0.010 0.000 0.280 73 L C -0.149 176.790 176.870 0.116 0.000 1.004 73 L CA -0.821 54.109 54.840 0.150 0.000 0.820 73 L CB 1.569 43.695 42.059 0.112 0.000 1.247 73 L HN 0.793 nan 8.230 nan 0.000 0.416 74 A N 1.613 124.485 122.820 0.086 0.000 2.608 74 A HA 0.749 5.075 4.320 0.010 0.000 0.292 74 A C -0.881 176.772 177.584 0.115 0.000 1.066 74 A CA -0.518 51.575 52.037 0.094 0.000 0.676 74 A CB 1.851 20.897 19.000 0.076 0.000 1.277 74 A HN 0.482 nan 8.150 nan 0.000 0.413 75 T N 1.590 116.233 114.554 0.148 0.000 2.749 75 T HA 0.291 4.647 4.350 0.010 0.000 0.287 75 T C 1.198 175.975 174.700 0.128 0.000 0.970 75 T CA -0.143 62.079 62.100 0.204 0.000 0.980 75 T CB 0.683 69.657 68.868 0.177 0.000 0.924 75 T HN 0.731 nan 8.240 nan 0.000 0.456 76 H N 3.588 122.691 119.070 0.056 0.000 2.319 76 H HA -0.137 4.425 4.556 0.010 0.000 0.299 76 H C 2.161 177.508 175.328 0.032 0.000 1.092 76 H CA 2.400 58.469 56.048 0.034 0.000 1.302 76 H CB -0.040 29.737 29.762 0.025 0.000 1.373 76 H HN 0.662 nan 8.280 nan 0.000 0.497 77 S N 0.192 115.948 115.700 0.093 0.000 2.383 77 S HA -0.140 4.336 4.470 0.010 0.000 0.229 77 S C 1.754 176.323 174.600 -0.052 0.000 1.030 77 S CA 1.582 59.798 58.200 0.026 0.000 1.002 77 S CB -0.130 63.117 63.200 0.079 0.000 0.829 77 S HN 0.360 nan 8.310 nan 0.000 0.467 78 E N 1.064 121.246 120.200 -0.030 0.000 2.474 78 E HA 0.249 4.605 4.350 0.010 0.000 0.195 78 E C 0.419 176.988 176.600 -0.050 0.000 1.039 78 E CA 0.013 56.393 56.400 -0.033 0.000 0.881 78 E CB -0.384 29.310 29.700 -0.010 0.000 0.970 78 E HN 0.548 nan 8.360 nan 0.000 0.486 79 N N 0.229 118.877 118.700 -0.086 0.000 2.708 79 N HA -0.200 4.546 4.740 0.010 0.000 0.251 79 N C -0.423 175.075 175.510 -0.020 0.000 1.017 79 N CA 1.216 54.223 53.050 -0.073 0.000 0.742 79 N CB -1.014 37.420 38.487 -0.088 0.000 0.943 79 N HN 0.312 nan 8.380 nan 0.000 0.539 80 G N -2.560 106.241 108.800 0.002 0.000 2.489 80 G HA2 0.483 4.449 3.960 0.010 0.000 0.305 80 G HA3 0.483 4.449 3.960 0.010 0.000 0.305 80 G C -1.288 173.629 174.900 0.029 0.000 1.311 80 G CA -0.174 44.935 45.100 0.015 0.000 0.813 80 G HN 0.296 nan 8.290 nan 0.000 0.480 81 V N 1.262 121.189 119.914 0.022 0.000 2.498 81 V HA 0.621 4.747 4.120 0.010 0.000 0.279 81 V C 0.887 176.978 176.094 -0.006 0.000 1.048 81 V CA 0.486 62.796 62.300 0.017 0.000 0.967 81 V CB 0.617 32.447 31.823 0.010 0.000 0.988 81 V HN 1.186 nan 8.190 nan 0.000 0.473 82 T N 0.445 114.985 114.554 -0.022 0.000 2.858 82 T HA 0.430 4.786 4.350 0.010 0.000 0.285 82 T C 0.776 175.419 174.700 -0.094 0.000 1.052 82 T CA -0.387 61.680 62.100 -0.055 0.000 1.009 82 T CB 1.749 70.579 68.868 -0.064 0.000 1.241 82 T HN 0.443 nan 8.240 nan 0.000 0.542 83 E N 0.184 120.324 120.200 -0.101 0.000 2.130 83 E HA -0.110 4.246 4.350 0.010 0.000 0.196 83 E C 1.784 178.283 176.600 -0.167 0.000 0.998 83 E CA 1.561 57.894 56.400 -0.112 0.000 0.806 83 E CB -0.940 28.705 29.700 -0.093 0.000 0.738 83 E HN 0.660 nan 8.360 nan 0.000 0.459 84 L N 0.519 121.580 121.223 -0.270 0.000 2.042 84 L HA -0.214 4.132 4.340 0.010 0.000 0.210 84 L C 2.033 178.666 176.870 -0.396 0.000 1.076 84 L CA 1.651 56.197 54.840 -0.490 0.000 0.749 84 L CB -0.506 40.962 42.059 -0.985 0.000 0.893 84 L HN 0.179 nan 8.230 nan 0.000 0.432 85 D N 0.071 120.340 120.400 -0.218 0.000 2.144 85 D HA -0.134 4.512 4.640 0.010 0.000 0.200 85 D C 2.243 178.451 176.300 -0.153 0.000 0.978 85 D CA 1.067 55.041 54.000 -0.042 0.000 0.833 85 D CB 0.072 40.880 40.800 0.014 0.000 0.961 85 D HN 0.228 nan 8.370 nan 0.000 0.470 86 I N 1.594 122.070 120.570 -0.156 0.000 2.226 86 I HA -0.199 3.977 4.170 0.010 0.000 0.245 86 I C 2.201 178.238 176.117 -0.134 0.000 1.100 86 I CA 1.018 62.213 61.300 -0.174 0.000 1.374 86 I CB -0.932 36.995 38.000 -0.121 0.000 1.057 86 I HN -0.028 nan 8.210 nan 0.000 0.413 87 K N 0.006 120.361 120.400 -0.075 0.000 2.032 87 K HA -0.214 4.112 4.320 0.010 0.000 0.209 87 K C 2.109 178.776 176.600 0.113 0.000 1.048 87 K CA 1.631 57.936 56.287 0.029 0.000 0.927 87 K CB -0.302 32.238 32.500 0.067 0.000 0.712 87 K HN 0.124 nan 8.250 nan 0.000 0.441 88 M N 1.096 120.759 119.600 0.105 0.000 2.132 88 M HA -0.065 4.421 4.480 0.010 0.000 0.263 88 M C 1.999 178.307 176.300 0.014 0.000 1.065 88 M CA 1.605 56.995 55.300 0.150 0.000 1.122 88 M CB -0.374 32.308 32.600 0.136 0.000 1.365 88 M HN 0.127 nan 8.290 nan 0.000 0.411 89 A N 0.139 122.833 122.820 -0.210 0.000 1.883 89 A HA -0.197 4.129 4.320 0.010 0.000 0.217 89 A C 2.303 179.834 177.584 -0.089 0.000 1.186 89 A CA 2.030 53.779 52.037 -0.479 0.000 0.624 89 A CB -0.675 17.585 19.000 -1.234 0.000 0.822 89 A HN 0.597 nan 8.150 nan 0.000 0.444 90 R N -0.876 119.564 120.500 -0.100 0.000 2.081 90 R HA -0.130 4.216 4.340 0.010 0.000 0.235 90 R C 2.307 178.607 176.300 -0.001 0.000 1.131 90 R CA 1.660 57.750 56.100 -0.017 0.000 0.960 90 R CB -0.207 30.066 30.300 -0.046 0.000 0.856 90 R HN 0.428 nan 8.270 nan 0.000 0.436 91 K N 0.771 121.113 120.400 -0.096 0.000 2.057 91 K HA -0.045 4.281 4.320 0.010 0.000 0.206 91 K C 1.932 178.509 176.600 -0.038 0.000 1.050 91 K CA 1.482 57.629 56.287 -0.233 0.000 0.935 91 K CB -0.032 32.055 32.500 -0.689 0.000 0.715 91 K HN 0.048 nan 8.250 nan 0.000 0.439 92 M N 0.310 119.987 119.600 0.128 0.000 2.117 92 M HA -0.177 4.309 4.480 0.010 0.000 0.262 92 M C 1.603 178.207 176.300 0.507 0.000 1.065 92 M CA 1.623 57.132 55.300 0.348 0.000 1.114 92 M CB -0.430 32.540 32.600 0.616 0.000 1.361 92 M HN 0.129 nan 8.290 nan 0.000 0.408 93 N N 0.739 119.747 118.700 0.512 0.000 2.120 93 N HA -0.090 4.656 4.740 0.010 0.000 0.188 93 N C 1.664 177.338 175.510 0.274 0.000 1.024 93 N CA 1.711 55.034 53.050 0.455 0.000 0.852 93 N CB -0.453 38.266 38.487 0.386 0.000 1.003 93 N HN 0.345 nan 8.380 nan 0.000 0.424 94 A N 0.724 123.644 122.820 0.168 0.000 1.877 94 A HA -0.069 4.257 4.320 0.010 0.000 0.216 94 A C 2.269 179.915 177.584 0.104 0.000 1.186 94 A CA 1.023 53.114 52.037 0.091 0.000 0.620 94 A CB -0.705 18.299 19.000 0.006 0.000 0.822 94 A HN 0.229 nan 8.150 nan 0.000 0.443 95 I N -0.224 120.417 120.570 0.119 0.000 2.179 95 I HA -0.262 3.914 4.170 0.010 0.000 0.242 95 I C 2.915 179.183 176.117 0.251 0.000 1.088 95 I CA 1.153 62.534 61.300 0.134 0.000 1.357 95 I CB -0.274 37.772 38.000 0.078 0.000 1.051 95 I HN 0.337 nan 8.210 nan 0.000 0.409 96 A N 0.384 123.426 122.820 0.370 0.000 1.969 96 A HA 0.228 4.554 4.320 0.010 0.000 0.218 96 A C 1.511 179.246 177.584 0.251 0.000 1.169 96 A CA 1.111 53.371 52.037 0.373 0.000 0.635 96 A CB -1.011 18.207 19.000 0.364 0.000 0.810 96 A HN 0.571 nan 8.150 nan 0.000 0.445 97 G N 0.000 108.918 108.800 0.197 0.000 5.446 97 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 97 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 97 G CA 0.000 45.178 45.100 0.130 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925