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 1vor_1_S DATA FIRST_RESID 1 DATA SEQUENCE MFAIIQTGGK QYRVSEGDVI RVESLQGEAG DKVELKALFV GGEQTVFGED DATA SEQUENCE AGKYTVQAEV VEHGRGKKIY IRKYKSGVQY RRRTGHRQNF TAIKILGIQG 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 0.000 175.857 176.300 -0.738 0.000 1.140 1 M CA 0.000 55.047 55.300 -0.421 0.000 0.988 1 M CB 0.000 32.326 32.600 -0.457 0.000 1.302 2 F N 0.271 120.219 119.950 -0.004 0.000 3.016 2 F HA 0.810 5.337 4.527 0.000 0.000 0.324 2 F C -0.651 175.133 175.800 -0.026 0.000 1.196 2 F CA -1.093 56.904 58.000 -0.005 0.000 0.929 2 F CB 1.186 40.186 39.000 0.000 0.000 1.440 2 F HN -0.079 nan 8.300 nan 0.000 0.505 3 A N 0.141 123.080 122.820 0.198 0.000 2.540 3 A HA 0.805 5.125 4.320 -0.000 0.000 0.297 3 A C -1.357 176.218 177.584 -0.014 0.000 1.056 3 A CA -0.240 51.819 52.037 0.036 0.000 0.700 3 A CB 0.962 19.963 19.000 0.001 0.000 1.280 3 A HN 0.543 nan 8.150 nan 0.000 0.398 4 I N 1.875 122.368 120.570 -0.127 0.000 3.621 4 I HA 0.603 4.773 4.170 -0.000 0.000 0.271 4 I C 0.808 176.672 176.117 -0.422 0.000 0.643 4 I CA 0.250 61.455 61.300 -0.159 0.000 2.930 4 I CB -0.740 37.204 38.000 -0.094 0.000 1.514 4 I HN 1.235 nan 8.210 nan 0.000 0.526 5 I N -0.498 119.907 120.570 -0.275 0.000 8.578 5 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 5 I C -0.178 175.861 176.117 -0.130 0.000 1.730 5 I CA 0.473 61.639 61.300 -0.223 0.000 2.201 5 I CB -0.676 37.236 38.000 -0.147 0.000 3.628 5 I HN 0.687 nan 8.210 nan 0.000 0.217 6 Q N 2.521 122.307 119.800 -0.023 0.000 2.796 6 Q HA 0.599 4.939 4.340 -0.000 0.000 0.178 6 Q C 0.101 176.176 176.000 0.126 0.000 1.063 6 Q CA 0.608 56.464 55.803 0.088 0.000 0.848 6 Q CB -0.312 28.461 28.738 0.059 0.000 3.016 6 Q HN 2.269 nan 8.270 nan 0.000 0.413 7 T N -5.049 109.568 114.554 0.105 0.000 0.544 7 T HA 0.051 4.401 4.350 -0.000 0.000 0.774 7 T C 0.883 175.657 174.700 0.123 0.000 0.992 7 T CA 1.453 63.607 62.100 0.090 0.000 4.075 7 T CB -1.884 67.023 68.868 0.065 0.000 2.302 7 T HN 2.158 nan 8.240 nan 0.000 0.398 8 G N 2.717 111.569 108.800 0.087 0.000 3.548 8 G HA2 0.339 4.299 3.960 -0.000 0.000 0.224 8 G HA3 0.339 4.299 3.960 -0.000 0.000 0.224 8 G C 1.285 176.233 174.900 0.080 0.000 1.351 8 G CA 1.075 46.229 45.100 0.090 0.000 0.905 8 G HN 3.022 nan 8.290 nan 0.000 0.561 9 G N -1.355 107.503 108.800 0.097 0.000 2.348 9 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 9 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 9 G C -1.919 173.039 174.900 0.097 0.000 1.258 9 G CA 0.345 45.480 45.100 0.059 0.000 0.868 9 G HN 0.566 nan 8.290 nan 0.000 0.488 10 K N 0.813 121.228 120.400 0.025 0.000 2.450 10 K HA 0.603 4.923 4.320 -0.000 0.000 0.257 10 K C -1.223 175.265 176.600 -0.186 0.000 0.953 10 K CA -0.530 55.784 56.287 0.044 0.000 0.844 10 K CB 1.645 34.203 32.500 0.095 0.000 1.103 10 K HN 0.494 nan 8.250 nan 0.000 0.429 11 Q N 4.216 123.660 119.800 -0.594 0.000 4.082 11 Q HA 0.170 4.510 4.340 -0.000 0.000 0.180 11 Q C -1.775 173.770 176.000 -0.759 0.000 0.863 11 Q CA -0.158 55.326 55.803 -0.532 0.000 0.772 11 Q CB 0.313 28.790 28.738 -0.435 0.000 1.527 11 Q HN 0.567 nan 8.270 nan 0.000 0.441 12 Y N -0.657 119.645 120.300 0.002 0.000 2.693 12 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 12 Y C 1.342 177.243 175.900 0.002 0.000 1.092 12 Y CA -0.699 57.406 58.100 0.008 0.000 1.131 12 Y CB 1.679 40.147 38.460 0.013 0.000 1.318 12 Y HN 0.300 nan 8.280 nan 0.000 0.510 13 R N -1.624 119.015 120.500 0.232 0.000 1.579 13 R HA 0.036 4.376 4.340 -0.000 0.000 0.029 13 R C -1.309 175.082 176.300 0.151 0.000 0.821 13 R CA 0.279 56.454 56.100 0.126 0.000 3.524 13 R CB -0.393 29.950 30.300 0.072 0.000 0.740 13 R HN 0.380 nan 8.270 nan 0.000 0.580 14 V N 3.007 123.022 119.914 0.169 0.000 2.790 14 V HA -0.088 4.032 4.120 -0.000 0.000 0.304 14 V C 1.240 177.415 176.094 0.134 0.000 1.142 14 V CA 1.593 63.983 62.300 0.150 0.000 1.282 14 V CB 1.302 33.224 31.823 0.165 0.000 0.877 14 V HN 0.655 nan 8.190 nan 0.000 0.504 15 S N 0.989 116.753 115.700 0.107 0.000 2.684 15 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 15 S C 0.606 175.237 174.600 0.052 0.000 1.075 15 S CA 0.175 58.420 58.200 0.075 0.000 1.184 15 S CB 0.299 63.550 63.200 0.084 0.000 1.129 15 S HN 0.963 nan 8.310 nan 0.000 0.630 16 E N -0.279 119.958 120.200 0.061 0.000 2.321 16 E HA 0.142 4.492 4.350 -0.000 0.000 0.158 16 E C 1.341 177.973 176.600 0.054 0.000 0.877 16 E CA 0.212 56.641 56.400 0.048 0.000 1.344 16 E CB -0.938 28.781 29.700 0.031 0.000 1.630 16 E HN 0.250 nan 8.360 nan 0.000 0.669 17 G N 1.922 110.763 108.800 0.068 0.000 2.535 17 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 17 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 17 G C 0.110 175.045 174.900 0.058 0.000 1.122 17 G CA 0.839 45.977 45.100 0.063 0.000 0.769 17 G HN 0.295 nan 8.290 nan 0.000 0.549 18 D N -0.985 119.453 120.400 0.063 0.000 4.478 18 D HA -0.135 4.505 4.640 -0.000 0.000 0.238 18 D C -0.368 175.968 176.300 0.060 0.000 1.056 18 D CA 0.666 54.703 54.000 0.060 0.000 1.245 18 D CB -1.238 39.591 40.800 0.049 0.000 0.794 18 D HN 0.192 nan 8.370 nan 0.000 0.394 19 V N 2.340 122.295 119.914 0.068 0.000 2.925 19 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 19 V C 0.693 176.826 176.094 0.065 0.000 1.104 19 V CA -1.053 61.281 62.300 0.056 0.000 0.954 19 V CB 2.065 33.909 31.823 0.035 0.000 1.022 19 V HN 0.301 nan 8.190 nan 0.000 0.427 20 I N 4.087 124.694 120.570 0.062 0.000 2.648 20 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 20 I C 0.850 177.016 176.117 0.082 0.000 1.153 20 I CA 0.696 62.045 61.300 0.082 0.000 1.426 20 I CB -0.045 38.016 38.000 0.102 0.000 1.381 20 I HN 0.530 nan 8.210 nan 0.000 0.571 21 R N 3.729 124.290 120.500 0.101 0.000 2.948 21 R HA 0.632 4.972 4.340 -0.000 0.000 0.216 21 R C 0.535 176.922 176.300 0.145 0.000 1.557 21 R CA -0.475 55.692 56.100 0.112 0.000 0.970 21 R CB 0.620 30.990 30.300 0.118 0.000 2.255 21 R HN 0.382 nan 8.270 nan 0.000 0.527 22 V N -0.205 119.783 119.914 0.123 0.000 4.182 22 V HA 0.319 4.439 4.120 -0.000 0.000 0.169 22 V C 0.418 176.438 176.094 -0.124 0.000 1.250 22 V CA 0.099 62.449 62.300 0.084 0.000 1.451 22 V CB 0.041 31.971 31.823 0.179 0.000 1.621 22 V HN 0.554 nan 8.190 nan 0.000 0.423 23 E N -1.430 118.724 120.200 -0.077 0.000 2.238 23 E HA 0.523 4.873 4.350 -0.000 0.000 0.252 23 E C -1.731 174.821 176.600 -0.080 0.000 1.317 23 E CA -0.282 56.055 56.400 -0.105 0.000 0.921 23 E CB 1.925 31.509 29.700 -0.194 0.000 1.626 23 E HN 0.469 nan 8.360 nan 0.000 0.488 24 S N 0.261 115.909 115.700 -0.087 0.000 2.565 24 S HA 0.340 4.810 4.470 -0.000 0.000 0.269 24 S C 0.207 174.773 174.600 -0.057 0.000 1.153 24 S CA -0.661 57.490 58.200 -0.082 0.000 0.835 24 S CB 1.564 64.680 63.200 -0.140 0.000 1.122 24 S HN 0.426 nan 8.310 nan 0.000 0.462 25 L N 1.583 122.782 121.223 -0.041 0.000 1.848 25 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 25 L C 1.167 178.024 176.870 -0.023 0.000 1.106 25 L CA 1.665 56.489 54.840 -0.026 0.000 0.906 25 L CB -0.674 41.374 42.059 -0.019 0.000 0.914 25 L HN 0.875 nan 8.230 nan 0.000 0.476 26 Q N -1.444 118.344 119.800 -0.019 0.000 2.306 26 Q HA 0.372 4.712 4.340 -0.000 0.000 0.241 26 Q C 0.350 176.340 176.000 -0.017 0.000 0.948 26 Q CA 0.578 56.374 55.803 -0.012 0.000 0.886 26 Q CB 0.901 29.634 28.738 -0.008 0.000 1.227 26 Q HN 0.729 nan 8.270 nan 0.000 0.457 27 G N 1.739 110.538 108.800 -0.001 0.000 2.144 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 27 G C -0.081 174.844 174.900 0.041 0.000 0.988 27 G CA 0.255 45.359 45.100 0.006 0.000 0.659 27 G HN 0.580 nan 8.290 nan 0.000 0.522 28 E N -0.651 119.586 120.200 0.060 0.000 2.803 28 E HA 0.795 5.145 4.350 -0.000 0.000 0.250 28 E C 0.855 177.527 176.600 0.120 0.000 1.102 28 E CA 0.621 57.116 56.400 0.158 0.000 1.017 28 E CB 0.835 30.596 29.700 0.101 0.000 1.346 28 E HN 1.838 nan 8.360 nan 0.000 0.532 29 A N -0.367 122.513 122.820 0.101 0.000 2.108 29 A HA 0.243 4.563 4.320 -0.000 0.000 0.270 29 A C 0.314 177.909 177.584 0.019 0.000 1.390 29 A CA 1.038 53.097 52.037 0.035 0.000 0.729 29 A CB -2.173 16.841 19.000 0.025 0.000 1.185 29 A HN 1.093 nan 8.150 nan 0.000 0.318 30 G N 1.325 110.114 108.800 -0.018 0.000 2.936 30 G HA2 0.546 4.506 3.960 -0.000 0.000 0.227 30 G HA3 0.546 4.506 3.960 -0.000 0.000 0.227 30 G C -0.031 174.831 174.900 -0.064 0.000 3.708 30 G CA 0.588 45.673 45.100 -0.025 0.000 0.519 30 G HN 0.990 nan 8.290 nan 0.000 0.369 31 D N 0.102 120.452 120.400 -0.084 0.000 3.950 31 D HA -0.253 4.387 4.640 -0.000 0.000 0.421 31 D C 0.651 176.869 176.300 -0.136 0.000 0.630 31 D CA 1.995 55.938 54.000 -0.094 0.000 1.436 31 D CB -0.202 40.571 40.800 -0.046 0.000 0.636 31 D HN 0.522 nan 8.370 nan 0.000 0.381 32 K N -0.550 119.806 120.400 -0.074 0.000 2.525 32 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 32 K C 0.281 176.909 176.600 0.046 0.000 0.934 32 K CA -0.372 55.896 56.287 -0.031 0.000 0.802 32 K CB 2.757 35.253 32.500 -0.007 0.000 1.295 32 K HN 0.086 nan 8.250 nan 0.000 0.433 33 V N -0.061 119.929 119.914 0.126 0.000 3.431 33 V HA 0.091 4.211 4.120 -0.000 0.000 0.255 33 V C -0.429 175.721 176.094 0.093 0.000 1.403 33 V CA -0.242 62.133 62.300 0.124 0.000 1.101 33 V CB -0.228 31.702 31.823 0.179 0.000 0.891 33 V HN 0.920 nan 8.190 nan 0.000 0.446 34 E N 1.116 121.382 120.200 0.109 0.000 7.597 34 E HA -0.099 4.251 4.350 -0.000 0.000 0.453 34 E C -1.246 175.385 176.600 0.051 0.000 0.390 34 E CA 0.203 56.649 56.400 0.077 0.000 0.710 34 E CB -0.335 29.398 29.700 0.056 0.000 0.966 34 E HN 0.169 nan 8.360 nan 0.000 0.263 35 L N 1.623 122.873 121.223 0.045 0.000 2.505 35 L HA 0.734 5.074 4.340 -0.000 0.000 0.259 35 L C -1.099 175.786 176.870 0.024 0.000 0.952 35 L CA -0.517 54.332 54.840 0.015 0.000 0.840 35 L CB 2.062 44.111 42.059 -0.018 0.000 1.358 35 L HN 0.698 nan 8.230 nan 0.000 0.409 36 K N 1.582 121.979 120.400 -0.003 0.000 2.617 36 K HA 0.919 5.239 4.320 -0.000 0.000 0.293 36 K C -0.956 175.583 176.600 -0.103 0.000 1.034 36 K CA 0.429 56.699 56.287 -0.028 0.000 0.884 36 K CB 2.093 34.601 32.500 0.014 0.000 1.541 36 K HN 0.767 nan 8.250 nan 0.000 0.409 37 A N -0.266 122.418 122.820 -0.226 0.000 2.032 37 A HA 0.576 4.896 4.320 -0.000 0.000 0.169 37 A C -1.191 176.122 177.584 -0.451 0.000 1.369 37 A CA 0.040 51.929 52.037 -0.246 0.000 2.498 37 A CB -0.471 18.427 19.000 -0.171 0.000 2.850 37 A HN 0.555 nan 8.150 nan 0.000 1.174 38 L N -3.012 117.933 121.223 -0.463 0.000 2.391 38 L HA 1.010 5.350 4.340 -0.000 0.000 0.266 38 L C -0.495 175.918 176.870 -0.762 0.000 1.035 38 L CA -0.918 53.593 54.840 -0.548 0.000 0.877 38 L CB 0.791 42.731 42.059 -0.199 0.000 1.504 38 L HN 0.447 nan 8.230 nan 0.000 0.503 39 F N -2.212 117.789 119.950 0.086 0.000 2.691 39 F HA 0.764 5.291 4.527 -0.000 0.000 0.334 39 F C 0.485 176.341 175.800 0.094 0.000 1.107 39 F CA -0.566 57.492 58.000 0.097 0.000 0.991 39 F CB 1.683 40.803 39.000 0.200 0.000 1.400 39 F HN 0.146 nan 8.300 nan 0.000 0.503 40 V N -1.012 119.001 119.914 0.165 0.000 3.359 40 V HA 0.362 4.482 4.120 -0.000 0.000 0.204 40 V C 0.469 176.182 176.094 -0.635 0.000 1.410 40 V CA 0.468 62.717 62.300 -0.085 0.000 1.303 40 V CB 0.670 32.468 31.823 -0.041 0.000 1.198 40 V HN 0.841 nan 8.190 nan 0.000 0.531 41 G N -1.091 107.357 108.800 -0.586 0.000 2.491 41 G HA2 0.579 4.539 3.960 -0.000 0.000 0.327 41 G HA3 0.579 4.539 3.960 -0.000 0.000 0.327 41 G C 0.453 174.893 174.900 -0.768 0.000 1.189 41 G CA 0.418 45.105 45.100 -0.689 0.000 0.956 41 G HN 0.575 nan 8.290 nan 0.000 0.491 42 G N -1.342 107.222 108.800 -0.393 0.000 4.120 42 G HA2 0.354 4.314 3.960 -0.000 0.000 0.195 42 G HA3 0.354 4.314 3.960 -0.000 0.000 0.195 42 G C 0.649 175.632 174.900 0.137 0.000 1.420 42 G CA 1.686 46.808 45.100 0.036 0.000 0.981 42 G HN 1.030 nan 8.290 nan 0.000 0.496 43 E N -1.661 118.641 120.200 0.171 0.000 4.120 43 E HA -0.302 4.048 4.350 -0.000 0.000 0.191 43 E C 0.957 177.695 176.600 0.230 0.000 1.227 43 E CA 2.320 58.825 56.400 0.174 0.000 2.327 43 E CB -1.298 28.498 29.700 0.159 0.000 1.820 43 E HN 0.644 nan 8.360 nan 0.000 0.383 44 Q N -2.045 117.903 119.800 0.247 0.000 0.711 44 Q HA -0.173 4.167 4.340 -0.000 0.000 0.342 44 Q C -0.409 175.713 176.000 0.204 0.000 1.068 44 Q CA 1.899 57.818 55.803 0.194 0.000 0.397 44 Q CB -1.928 26.920 28.738 0.183 0.000 5.352 44 Q HN 0.644 nan 8.270 nan 0.000 0.379 45 T N 1.542 116.205 114.554 0.182 0.000 3.859 45 T HA 0.334 4.684 4.350 -0.000 0.000 0.251 45 T C 0.413 175.213 174.700 0.166 0.000 1.079 45 T CA 0.589 62.791 62.100 0.169 0.000 1.151 45 T CB -0.737 68.225 68.868 0.157 0.000 1.173 45 T HN 0.458 nan 8.240 nan 0.000 0.885 46 V N 1.831 121.785 119.914 0.066 0.000 5.820 46 V HA -0.202 3.918 4.120 -0.000 0.000 0.300 46 V C -0.066 175.804 176.094 -0.373 0.000 0.585 46 V CA 0.932 63.153 62.300 -0.133 0.000 0.629 46 V CB -2.174 29.513 31.823 -0.227 0.000 0.291 46 V HN 0.825 nan 8.190 nan 0.000 0.887 47 F N -0.339 119.650 119.950 0.065 0.000 2.526 47 F HA 0.527 5.053 4.527 -0.000 0.000 0.379 47 F C 0.852 176.707 175.800 0.092 0.000 1.506 47 F CA 0.001 58.034 58.000 0.056 0.000 1.076 47 F CB 1.080 40.098 39.000 0.030 0.000 1.746 47 F HN 0.197 nan 8.300 nan 0.000 0.520 48 G N 0.786 109.733 108.800 0.244 0.000 2.922 48 G HA2 0.272 4.232 3.960 -0.000 0.000 0.335 48 G HA3 0.272 4.232 3.960 -0.000 0.000 0.335 48 G C 0.745 175.803 174.900 0.263 0.000 1.016 48 G CA -0.200 45.076 45.100 0.292 0.000 1.306 48 G HN 0.141 nan 8.290 nan 0.000 0.465 49 E N 1.499 121.867 120.200 0.280 0.000 2.072 49 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 49 E C 0.818 177.547 176.600 0.216 0.000 0.985 49 E CA 1.766 58.289 56.400 0.206 0.000 0.801 49 E CB 0.465 30.252 29.700 0.145 0.000 0.750 49 E HN 0.796 nan 8.360 nan 0.000 0.452 50 D N -2.229 118.392 120.400 0.367 0.000 4.892 50 D HA 0.405 5.045 4.640 -0.000 0.000 0.286 50 D C -0.153 176.354 176.300 0.344 0.000 1.827 50 D CA 0.046 54.213 54.000 0.278 0.000 1.031 50 D CB 0.028 40.946 40.800 0.197 0.000 1.740 50 D HN -0.012 nan 8.370 nan 0.000 0.658 51 A N -0.771 122.265 122.820 0.359 0.000 2.431 51 A HA 0.627 4.947 4.320 -0.000 0.000 0.221 51 A C 1.123 178.866 177.584 0.265 0.000 1.291 51 A CA 0.593 52.804 52.037 0.290 0.000 1.135 51 A CB -0.203 18.837 19.000 0.066 0.000 1.095 51 A HN 0.538 nan 8.150 nan 0.000 0.461 52 G N 0.671 109.610 108.800 0.231 0.000 2.557 52 G HA2 0.071 4.031 3.960 -0.000 0.000 0.213 52 G HA3 0.071 4.031 3.960 -0.000 0.000 0.213 52 G C 0.974 175.942 174.900 0.114 0.000 1.221 52 G CA 0.426 45.606 45.100 0.133 0.000 0.832 52 G HN 0.315 nan 8.290 nan 0.000 0.556 53 K N 0.526 120.962 120.400 0.060 0.000 2.706 53 K HA 0.130 4.450 4.320 -0.000 0.000 0.217 53 K C -0.535 176.020 176.600 -0.076 0.000 1.019 53 K CA -0.314 55.965 56.287 -0.013 0.000 1.181 53 K CB -0.118 32.346 32.500 -0.061 0.000 0.940 53 K HN 0.306 nan 8.250 nan 0.000 0.491 54 Y N 1.411 121.767 120.300 0.094 0.000 2.570 54 Y HA -0.066 4.484 4.550 -0.000 0.000 0.336 54 Y C 1.069 177.110 175.900 0.234 0.000 1.284 54 Y CA 0.294 58.493 58.100 0.165 0.000 1.761 54 Y CB -0.366 38.192 38.460 0.163 0.000 1.724 54 Y HN 0.223 nan 8.280 nan 0.000 0.455 55 T N -4.283 110.409 114.554 0.229 0.000 2.681 55 T HA 0.304 4.654 4.350 -0.000 0.000 0.156 55 T C 0.837 175.636 174.700 0.166 0.000 0.786 55 T CA 0.301 62.528 62.100 0.211 0.000 1.081 55 T CB 0.209 69.109 68.868 0.054 0.000 2.148 55 T HN 0.049 nan 8.240 nan 0.000 0.363 56 V N 1.115 121.068 119.914 0.064 0.000 0.679 56 V HA -0.246 3.874 4.120 -0.000 0.000 0.092 56 V C 0.050 176.181 176.094 0.061 0.000 0.966 56 V CA 2.049 64.367 62.300 0.029 0.000 3.136 56 V CB -1.982 29.831 31.823 -0.017 0.000 0.296 56 V HN 1.055 nan 8.190 nan 0.000 0.258 57 Q N 1.004 120.851 119.800 0.078 0.000 2.214 57 Q HA 0.757 5.097 4.340 -0.000 0.000 0.251 57 Q C -0.095 176.048 176.000 0.239 0.000 0.936 57 Q CA 0.426 56.286 55.803 0.095 0.000 0.894 57 Q CB 1.732 30.490 28.738 0.033 0.000 1.252 57 Q HN 1.028 nan 8.270 nan 0.000 0.448 58 A N 1.408 124.363 122.820 0.225 0.000 2.320 58 A HA 0.576 4.896 4.320 -0.000 0.000 0.334 58 A C -0.740 176.985 177.584 0.234 0.000 1.147 58 A CA -0.598 51.664 52.037 0.375 0.000 0.820 58 A CB 0.842 19.969 19.000 0.213 0.000 1.218 58 A HN 0.725 nan 8.150 nan 0.000 0.482 59 E N 1.130 121.510 120.200 0.300 0.000 2.325 59 E HA 0.293 4.643 4.350 -0.000 0.000 0.248 59 E C -1.133 175.549 176.600 0.137 0.000 0.912 59 E CA -0.679 55.780 56.400 0.099 0.000 0.782 59 E CB 2.045 31.693 29.700 -0.086 0.000 1.264 59 E HN 0.404 nan 8.360 nan 0.000 0.417 60 V N 5.070 125.043 119.914 0.098 0.000 2.420 60 V HA -0.005 4.115 4.120 -0.000 0.000 0.274 60 V C 0.395 176.531 176.094 0.071 0.000 1.003 60 V CA 0.055 62.405 62.300 0.084 0.000 1.092 60 V CB -0.234 31.624 31.823 0.059 0.000 1.002 60 V HN 0.477 nan 8.190 nan 0.000 0.473 61 V N 4.640 124.605 119.914 0.085 0.000 3.596 61 V HA 0.709 4.829 4.120 -0.000 0.000 0.288 61 V C 0.159 176.301 176.094 0.080 0.000 1.021 61 V CA -0.506 61.842 62.300 0.080 0.000 1.020 61 V CB 1.196 33.075 31.823 0.094 0.000 1.243 61 V HN 0.828 nan 8.190 nan 0.000 0.433 62 E N -0.492 119.761 120.200 0.088 0.000 2.390 62 E HA 0.673 5.023 4.350 -0.000 0.000 0.249 62 E C -1.187 175.506 176.600 0.156 0.000 0.981 62 E CA -0.486 55.969 56.400 0.092 0.000 0.860 62 E CB 1.145 30.881 29.700 0.060 0.000 1.278 62 E HN 1.077 nan 8.360 nan 0.000 0.416 63 H N -0.946 118.142 119.070 0.029 0.000 3.235 63 H HA 0.414 4.970 4.556 -0.000 0.000 0.324 63 H C -0.114 175.226 175.328 0.020 0.000 1.059 63 H CA -0.205 55.859 56.048 0.027 0.000 1.497 63 H CB 0.252 30.027 29.762 0.022 0.000 1.986 63 H HN 0.506 nan 8.280 nan 0.000 0.444 64 G N 3.124 111.742 108.800 -0.304 0.000 2.820 64 G HA2 0.028 3.988 3.960 -0.000 0.000 0.158 64 G HA3 0.028 3.988 3.960 -0.000 0.000 0.158 64 G C 0.730 175.321 174.900 -0.516 0.000 1.715 64 G CA 0.006 44.909 45.100 -0.329 0.000 1.057 64 G HN 0.550 nan 8.290 nan 0.000 0.525 65 R N -0.727 119.640 120.500 -0.221 0.000 2.040 65 R HA 0.345 4.685 4.340 -0.000 0.000 0.209 65 R C 0.392 176.679 176.300 -0.023 0.000 1.281 65 R CA 1.127 57.145 56.100 -0.135 0.000 1.064 65 R CB 0.190 30.446 30.300 -0.072 0.000 0.950 65 R HN 0.817 nan 8.270 nan 0.000 0.462 66 G N 1.475 110.270 108.800 -0.009 0.000 2.169 66 G HA2 0.100 4.060 3.960 -0.000 0.000 0.286 66 G HA3 0.100 4.060 3.960 -0.000 0.000 0.286 66 G C -1.822 173.078 174.900 -0.001 0.000 1.742 66 G CA -0.726 44.374 45.100 -0.001 0.000 0.904 66 G HN 0.036 nan 8.290 nan 0.000 0.735 67 K N 2.301 122.709 120.400 0.014 0.000 2.385 67 K HA 0.504 4.824 4.320 -0.000 0.000 0.229 67 K C 1.025 177.656 176.600 0.051 0.000 1.089 67 K CA -0.479 55.830 56.287 0.035 0.000 1.060 67 K CB -0.469 32.067 32.500 0.060 0.000 1.698 67 K HN 0.726 nan 8.250 nan 0.000 0.469 68 K N 0.057 120.475 120.400 0.030 0.000 2.004 68 K HA -0.300 4.020 4.320 -0.000 0.000 0.330 68 K C -0.337 176.309 176.600 0.076 0.000 1.691 68 K CA 1.621 57.927 56.287 0.032 0.000 0.727 68 K CB -0.719 31.786 32.500 0.007 0.000 0.956 68 K HN 0.443 nan 8.250 nan 0.000 0.826 69 I N -0.971 119.651 120.570 0.086 0.000 2.746 69 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 69 I C -1.554 174.654 176.117 0.152 0.000 1.600 69 I CA -0.294 61.115 61.300 0.182 0.000 1.019 69 I CB 1.289 39.390 38.000 0.169 0.000 1.426 69 I HN 0.490 nan 8.210 nan 0.000 0.460 70 Y N 7.406 127.757 120.300 0.085 0.000 2.603 70 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 70 Y C 0.896 176.818 175.900 0.037 0.000 1.272 70 Y CA 0.146 58.277 58.100 0.051 0.000 1.891 70 Y CB -0.242 38.247 38.460 0.048 0.000 1.910 70 Y HN 0.413 nan 8.280 nan 0.000 0.432 71 I N 2.821 123.439 120.570 0.081 0.000 2.710 71 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 71 I C 0.208 176.312 176.117 -0.022 0.000 1.181 71 I CA 0.225 61.549 61.300 0.040 0.000 1.430 71 I CB 0.339 38.346 38.000 0.011 0.000 1.367 71 I HN 0.504 nan 8.210 nan 0.000 0.577 72 R N 4.853 125.298 120.500 -0.091 0.000 2.909 72 R HA 0.447 4.787 4.340 -0.000 0.000 0.262 72 R C -0.483 175.636 176.300 -0.301 0.000 1.095 72 R CA -0.532 55.422 56.100 -0.243 0.000 0.965 72 R CB 1.039 31.087 30.300 -0.420 0.000 1.300 72 R HN 0.494 nan 8.270 nan 0.000 0.442 73 K N -0.773 119.392 120.400 -0.393 0.000 2.344 73 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 73 K C -1.022 175.469 176.600 -0.181 0.000 1.132 73 K CA 0.270 56.420 56.287 -0.227 0.000 0.935 73 K CB 0.134 32.569 32.500 -0.108 0.000 1.089 73 K HN 0.391 nan 8.250 nan 0.000 0.496 74 Y N 0.503 120.817 120.300 0.022 0.000 2.524 74 Y HA -0.285 4.265 4.550 -0.000 0.000 0.021 74 Y C -0.749 175.160 175.900 0.015 0.000 1.721 74 Y CA 0.021 58.133 58.100 0.020 0.000 1.407 74 Y CB -0.857 37.620 38.460 0.028 0.000 2.054 74 Y HN 0.166 nan 8.280 nan 0.000 0.256 75 K N 0.083 120.591 120.400 0.179 0.000 2.569 75 K HA 0.946 5.266 4.320 -0.000 0.000 0.259 75 K C -1.505 175.145 176.600 0.082 0.000 0.932 75 K CA -0.981 55.366 56.287 0.100 0.000 0.833 75 K CB 2.771 35.305 32.500 0.056 0.000 1.340 75 K HN 0.551 nan 8.250 nan 0.000 0.429 76 S N -0.255 115.482 115.700 0.062 0.000 2.543 76 S HA 0.896 5.366 4.470 -0.000 0.000 0.274 76 S C -1.373 173.250 174.600 0.037 0.000 1.149 76 S CA -0.324 57.903 58.200 0.045 0.000 0.866 76 S CB 2.008 65.232 63.200 0.039 0.000 1.111 76 S HN 1.225 nan 8.310 nan 0.000 0.457 77 G N 0.546 109.365 108.800 0.033 0.000 2.308 77 G HA2 0.416 4.376 3.960 -0.000 0.000 0.288 77 G HA3 0.416 4.376 3.960 -0.000 0.000 0.288 77 G C -2.111 172.814 174.900 0.041 0.000 1.722 77 G CA -0.564 44.558 45.100 0.036 0.000 0.924 77 G HN 0.879 nan 8.290 nan 0.000 0.732 78 V N 1.809 121.750 119.914 0.045 0.000 2.409 78 V HA 0.624 4.744 4.120 -0.000 0.000 0.290 78 V C 0.322 176.464 176.094 0.080 0.000 1.017 78 V CA -0.376 61.954 62.300 0.050 0.000 0.841 78 V CB 1.235 33.079 31.823 0.034 0.000 1.003 78 V HN 1.544 nan 8.190 nan 0.000 0.426 79 Q N 3.372 123.220 119.800 0.081 0.000 2.436 79 Q HA -0.237 4.103 4.340 -0.000 0.000 0.362 79 Q C -1.049 175.060 176.000 0.182 0.000 1.423 79 Q CA 1.662 57.521 55.803 0.093 0.000 1.014 79 Q CB -1.259 27.521 28.738 0.070 0.000 1.177 79 Q HN 0.970 nan 8.270 nan 0.000 0.324 80 Y N 0.190 120.492 120.300 0.004 0.000 2.046 80 Y HA 0.360 4.910 4.550 -0.000 0.000 0.063 80 Y C -0.780 175.122 175.900 0.004 0.000 1.056 80 Y CA 0.107 58.209 58.100 0.004 0.000 1.712 80 Y CB 0.095 38.558 38.460 0.004 0.000 1.069 80 Y HN 0.392 nan 8.280 nan 0.000 0.176 81 R N 1.161 121.874 120.500 0.354 0.000 2.771 81 R HA 0.628 4.968 4.340 -0.000 0.000 0.274 81 R C -1.904 174.487 176.300 0.153 0.000 0.987 81 R CA -0.844 55.376 56.100 0.199 0.000 0.908 81 R CB 1.852 32.317 30.300 0.274 0.000 1.213 81 R HN 0.274 nan 8.270 nan 0.000 0.468 82 R N 2.699 123.250 120.500 0.086 0.000 2.295 82 R HA 0.418 4.758 4.340 -0.000 0.000 0.324 82 R C -0.224 176.103 176.300 0.045 0.000 0.968 82 R CA -0.555 55.581 56.100 0.059 0.000 0.837 82 R CB 1.059 31.382 30.300 0.039 0.000 1.133 82 R HN 0.631 nan 8.270 nan 0.000 0.450 83 R N 0.461 120.985 120.500 0.040 0.000 3.015 83 R HA 0.580 4.920 4.340 -0.000 0.000 0.258 83 R C -1.085 175.227 176.300 0.020 0.000 1.172 83 R CA -0.186 55.930 56.100 0.027 0.000 1.003 83 R CB -0.469 29.849 30.300 0.030 0.000 1.326 83 R HN 0.676 nan 8.270 nan 0.000 0.449 84 T N -3.149 111.411 114.554 0.010 0.000 0.541 84 T HA 0.132 4.482 4.350 -0.000 0.000 0.774 84 T C 0.209 174.907 174.700 -0.003 0.000 0.992 84 T CA 0.523 62.627 62.100 0.006 0.000 4.077 84 T CB -1.414 67.476 68.868 0.038 0.000 2.303 84 T HN 1.931 nan 8.240 nan 0.000 0.398 85 G N 1.315 110.096 108.800 -0.032 0.000 2.318 85 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 85 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 85 G C -1.528 173.312 174.900 -0.100 0.000 1.696 85 G CA -0.657 44.439 45.100 -0.007 0.000 0.905 85 G HN 1.260 nan 8.290 nan 0.000 0.700 86 H N 1.696 120.838 119.070 0.120 0.000 3.093 86 H HA 0.242 4.798 4.556 -0.000 0.000 0.311 86 H C 0.628 176.051 175.328 0.157 0.000 1.294 86 H CA -0.688 55.420 56.048 0.100 0.000 1.628 86 H CB 1.255 31.043 29.762 0.043 0.000 1.874 86 H HN 0.756 nan 8.280 nan 0.000 0.574 87 R N 1.341 122.023 120.500 0.304 0.000 2.545 87 R HA -0.138 4.202 4.340 -0.000 0.000 0.269 87 R C 0.453 176.916 176.300 0.271 0.000 0.970 87 R CA 0.657 56.927 56.100 0.283 0.000 1.096 87 R CB 0.606 31.012 30.300 0.176 0.000 0.889 87 R HN 0.580 nan 8.270 nan 0.000 0.422 88 Q N 3.440 123.427 119.800 0.312 0.000 2.472 88 Q HA 0.019 4.359 4.340 -0.000 0.000 0.227 88 Q C -0.315 175.814 176.000 0.215 0.000 1.156 88 Q CA -0.271 55.684 55.803 0.253 0.000 0.924 88 Q CB 0.478 29.400 28.738 0.308 0.000 1.354 88 Q HN 0.505 nan 8.270 nan 0.000 0.525 89 N N 3.276 122.086 118.700 0.184 0.000 2.501 89 N HA -0.044 4.696 4.740 -0.000 0.000 0.195 89 N C -0.207 175.420 175.510 0.195 0.000 1.213 89 N CA 0.149 53.296 53.050 0.161 0.000 0.864 89 N CB -0.014 38.541 38.487 0.113 0.000 0.999 89 N HN 0.478 nan 8.380 nan 0.000 0.454 90 F N 1.162 121.152 119.950 0.066 0.000 2.650 90 F HA -0.134 4.393 4.527 0.000 0.000 0.355 90 F C 1.807 177.645 175.800 0.064 0.000 1.163 90 F CA 0.872 58.907 58.000 0.059 0.000 1.374 90 F CB 0.769 39.807 39.000 0.063 0.000 1.065 90 F HN -0.090 nan 8.300 nan 0.000 0.616 91 T N 2.945 117.211 114.554 -0.479 0.000 3.087 91 T HA 0.351 4.701 4.350 -0.000 0.000 0.237 91 T C 0.491 175.037 174.700 -0.258 0.000 0.990 91 T CA 0.497 62.429 62.100 -0.281 0.000 1.160 91 T CB -0.429 68.284 68.868 -0.258 0.000 0.923 91 T HN 1.060 nan 8.240 nan 0.000 0.442 92 A N 1.776 124.251 122.820 -0.575 0.000 1.977 92 A HA -0.122 4.198 4.320 -0.000 0.000 0.256 92 A C 0.438 178.009 177.584 -0.022 0.000 1.365 92 A CA -0.003 51.938 52.037 -0.160 0.000 0.721 92 A CB -2.421 16.712 19.000 0.222 0.000 1.192 92 A HN 0.547 nan 8.150 nan 0.000 0.289 93 I N 0.743 121.298 120.570 -0.026 0.000 3.184 93 I HA 0.147 4.317 4.170 -0.000 0.000 0.216 93 I C 1.695 177.853 176.117 0.069 0.000 1.293 93 I CA 0.637 61.962 61.300 0.041 0.000 0.817 93 I CB 0.221 38.288 38.000 0.112 0.000 1.690 93 I HN 0.738 nan 8.210 nan 0.000 0.944 94 K N 0.402 120.845 120.400 0.072 0.000 2.362 94 K HA 0.212 4.532 4.320 -0.000 0.000 0.203 94 K C -0.125 176.530 176.600 0.092 0.000 1.198 94 K CA 0.035 56.366 56.287 0.073 0.000 0.908 94 K CB 0.701 33.230 32.500 0.048 0.000 1.236 94 K HN 0.418 nan 8.250 nan 0.000 0.487 95 I N 3.454 124.085 120.570 0.101 0.000 8.182 95 I HA -0.278 3.892 4.170 -0.000 0.000 0.126 95 I C 0.878 177.051 176.117 0.093 0.000 1.835 95 I CA 0.127 61.500 61.300 0.122 0.000 2.072 95 I CB -1.201 36.890 38.000 0.152 0.000 3.753 95 I HN 0.358 nan 8.210 nan 0.000 0.180 96 L N 5.093 126.357 121.223 0.069 0.000 1.970 96 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 96 L C 1.563 178.473 176.870 0.065 0.000 1.071 96 L CA 2.938 57.812 54.840 0.056 0.000 0.751 96 L CB -0.983 41.098 42.059 0.038 0.000 0.889 96 L HN 1.164 nan 8.230 nan 0.000 0.432 97 G N 0.209 109.050 108.800 0.069 0.000 2.825 97 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 97 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 97 G C -0.714 174.212 174.900 0.044 0.000 1.362 97 G CA 0.166 45.305 45.100 0.065 0.000 0.975 97 G HN 0.549 nan 8.290 nan 0.000 0.594 98 I N 1.876 122.466 120.570 0.033 0.000 2.685 98 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 98 I C 0.550 176.666 176.117 -0.001 0.000 1.292 98 I CA -1.127 60.183 61.300 0.016 0.000 1.050 98 I CB 1.574 39.584 38.000 0.016 0.000 1.301 98 I HN 0.985 nan 8.210 nan 0.000 0.425 99 Q N 5.487 125.277 119.800 -0.017 0.000 2.450 99 Q HA 0.335 4.675 4.340 -0.000 0.000 0.294 99 Q C -0.325 175.649 176.000 -0.042 0.000 1.129 99 Q CA 0.010 55.788 55.803 -0.042 0.000 0.970 99 Q CB 0.699 29.406 28.738 -0.052 0.000 1.294 99 Q HN 0.746 nan 8.270 nan 0.000 0.453 100 G N 0.000 108.761 108.800 -0.065 0.000 5.446 100 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925