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 3jvg_1_C DATA FIRST_RESID 1 DATA SEQUENCE DLTPKVQVYS RFPASAGTKN VLNcFAAGFH PPKISITLMK DGVPMEGAQY DATA SEQUENCE SDMSFNDDWT FQRLVHADFT PSSGSTYAcK VEHETLKEPQ VYKWDPEF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.412 176.300 0.186 0.000 2.045 1 D CA 0.000 54.116 54.000 0.194 0.000 0.868 1 D CB 0.000 40.923 40.800 0.205 0.000 0.688 2 L N -0.001 121.376 121.223 0.258 0.000 2.470 2 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 2 L C -0.131 176.829 176.870 0.149 0.000 0.964 2 L CA -0.767 54.184 54.840 0.185 0.000 0.839 2 L CB 2.335 44.497 42.059 0.171 0.000 1.276 2 L HN 0.523 nan 8.230 nan 0.000 0.403 3 T N 4.359 118.969 114.554 0.094 0.000 2.919 3 T HA 0.262 4.612 4.350 -0.000 0.000 0.302 3 T C -2.274 172.412 174.700 -0.023 0.000 1.031 3 T CA -0.898 61.214 62.100 0.021 0.000 1.127 3 T CB 0.716 69.626 68.868 0.070 0.000 0.952 3 T HN 0.284 nan 8.240 nan 0.000 0.540 4 P HA 0.221 nan 4.420 nan 0.000 0.271 4 P C -0.978 176.293 177.300 -0.050 0.000 1.218 4 P CA -0.186 62.864 63.100 -0.084 0.000 0.780 4 P CB 0.533 32.014 31.700 -0.364 0.000 0.901 5 K N 1.348 121.720 120.400 -0.047 0.000 2.307 5 K HA 0.514 4.834 4.320 -0.000 0.000 0.263 5 K C -0.843 175.651 176.600 -0.177 0.000 0.973 5 K CA -0.871 55.372 56.287 -0.073 0.000 0.846 5 K CB 1.678 34.157 32.500 -0.034 0.000 1.100 5 K HN 0.195 nan 8.250 nan 0.000 0.438 6 V N 3.220 122.967 119.914 -0.280 0.000 2.540 6 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 6 V C -0.596 175.368 176.094 -0.217 0.000 1.035 6 V CA -0.978 61.075 62.300 -0.412 0.000 0.873 6 V CB 1.788 32.989 31.823 -1.038 0.000 0.992 6 V HN 0.659 nan 8.190 nan 0.000 0.428 7 Q N 2.739 122.546 119.800 0.011 0.000 2.356 7 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 7 Q C -1.347 174.870 176.000 0.360 0.000 1.058 7 Q CA -0.573 55.355 55.803 0.208 0.000 0.802 7 Q CB 3.022 31.899 28.738 0.232 0.000 1.303 7 Q HN 0.552 nan 8.270 nan 0.000 0.444 8 V N 3.829 123.982 119.914 0.399 0.000 2.540 8 V HA 0.664 4.784 4.120 -0.000 0.000 0.302 8 V C -1.177 175.250 176.094 0.555 0.000 1.035 8 V CA -0.714 61.775 62.300 0.315 0.000 0.873 8 V CB 1.039 33.023 31.823 0.269 0.000 0.992 8 V HN 0.761 nan 8.190 nan 0.000 0.428 9 Y N 1.410 121.799 120.300 0.147 0.000 2.641 9 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 9 Y C -0.335 175.579 175.900 0.023 0.000 1.174 9 Y CA -1.243 57.012 58.100 0.258 0.000 1.057 9 Y CB 0.875 39.455 38.460 0.201 0.000 1.322 9 Y HN 0.580 nan 8.280 nan 0.000 0.457 10 S N 0.701 116.553 115.700 0.253 0.000 2.690 10 S HA 0.524 4.994 4.470 -0.000 0.000 0.291 10 S C 0.735 175.387 174.600 0.087 0.000 1.138 10 S CA -0.589 57.641 58.200 0.050 0.000 1.013 10 S CB 2.217 65.596 63.200 0.298 0.000 1.053 10 S HN 0.929 nan 8.310 nan 0.000 0.539 11 R N 0.436 120.892 120.500 -0.072 0.000 2.075 11 R HA 0.193 4.533 4.340 -0.000 0.000 0.232 11 R C -0.590 175.462 176.300 -0.414 0.000 1.126 11 R CA 1.260 57.164 56.100 -0.327 0.000 0.963 11 R CB -0.591 29.374 30.300 -0.558 0.000 0.858 11 R HN 0.698 nan 8.270 nan 0.000 0.435 12 F N -0.136 119.884 119.950 0.116 0.000 2.561 12 F HA 0.455 4.982 4.527 -0.000 0.000 0.321 12 F C -1.916 173.976 175.800 0.154 0.000 1.065 12 F CA -3.166 54.898 58.000 0.107 0.000 0.934 12 F CB 1.428 40.464 39.000 0.060 0.000 1.215 12 F HN -0.158 nan 8.300 nan 0.000 0.471 13 P HA -0.042 nan 4.420 nan 0.000 0.255 13 P C -0.641 176.799 177.300 0.234 0.000 1.151 13 P CA 0.162 63.413 63.100 0.252 0.000 0.767 13 P CB -0.085 31.722 31.700 0.179 0.000 0.736 14 A N 3.417 126.395 122.820 0.264 0.000 2.386 14 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 14 A C 0.394 178.048 177.584 0.117 0.000 1.082 14 A CA 0.234 52.411 52.037 0.234 0.000 0.789 14 A CB 0.281 19.559 19.000 0.463 0.000 1.025 14 A HN 0.435 nan 8.150 nan 0.000 0.490 15 S N -0.290 115.447 115.700 0.062 0.000 2.603 15 S HA 0.556 5.025 4.470 -0.000 0.000 0.274 15 S C -0.276 174.326 174.600 0.003 0.000 1.168 15 S CA -0.002 58.213 58.200 0.026 0.000 0.963 15 S CB 0.982 64.187 63.200 0.008 0.000 1.078 15 S HN 1.941 nan 8.310 nan 0.000 0.477 16 A N 2.420 125.249 122.820 0.016 0.000 2.584 16 A HA 0.460 4.780 4.320 -0.000 0.000 0.239 16 A C 1.590 179.169 177.584 -0.009 0.000 1.043 16 A CA 0.937 52.983 52.037 0.016 0.000 0.756 16 A CB -1.047 17.970 19.000 0.028 0.000 0.963 16 A HN 2.329 nan 8.150 nan 0.000 0.511 17 G N 2.161 110.949 108.800 -0.019 0.000 2.168 17 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 17 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 17 G C 0.383 175.253 174.900 -0.051 0.000 0.977 17 G CA 0.822 45.905 45.100 -0.028 0.000 0.659 17 G HN 1.289 nan 8.290 nan 0.000 0.533 18 T N 1.016 115.524 114.554 -0.076 0.000 2.794 18 T HA 0.505 4.854 4.350 -0.000 0.000 0.280 18 T C 0.394 175.018 174.700 -0.128 0.000 0.987 18 T CA -0.564 61.486 62.100 -0.084 0.000 0.993 18 T CB 1.516 70.343 68.868 -0.069 0.000 0.939 18 T HN 0.344 nan 8.240 nan 0.000 0.449 19 K N 3.081 123.423 120.400 -0.097 0.000 2.382 19 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 19 K C 0.350 176.919 176.600 -0.052 0.000 1.009 19 K CA -0.205 56.028 56.287 -0.090 0.000 0.970 19 K CB 0.336 32.819 32.500 -0.029 0.000 0.934 19 K HN 0.407 nan 8.250 nan 0.000 0.479 20 N N 0.233 118.893 118.700 -0.067 0.000 3.364 20 N HA 0.430 5.170 4.740 -0.000 0.000 0.294 20 N C -1.996 173.655 175.510 0.235 0.000 1.562 20 N CA -0.553 52.544 53.050 0.079 0.000 0.862 20 N CB 1.654 40.066 38.487 -0.125 0.000 1.691 20 N HN 0.137 nan 8.380 nan 0.000 0.572 21 V N 1.567 121.660 119.914 0.299 0.000 2.686 21 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 21 V C -0.737 175.322 176.094 -0.058 0.000 1.065 21 V CA -0.736 61.666 62.300 0.170 0.000 0.894 21 V CB 1.758 33.585 31.823 0.007 0.000 1.004 21 V HN 0.552 nan 8.190 nan 0.000 0.424 22 L N 4.895 125.790 121.223 -0.547 0.000 2.289 22 L HA 0.666 5.006 4.340 -0.000 0.000 0.285 22 L C -0.329 176.166 176.870 -0.624 0.000 1.049 22 L CA 0.322 54.562 54.840 -1.000 0.000 0.804 22 L CB 1.299 42.344 42.059 -1.689 0.000 1.195 22 L HN 0.618 nan 8.230 nan 0.000 0.428 23 N N 3.348 121.635 118.700 -0.688 0.000 2.321 23 N HA 0.424 5.164 4.740 -0.000 0.000 0.299 23 N C -1.549 173.598 175.510 -0.604 0.000 1.048 23 N CA -0.294 52.353 53.050 -0.672 0.000 0.836 23 N CB 1.865 39.654 38.487 -1.164 0.000 1.269 23 N HN 0.646 nan 8.380 nan 0.000 0.486 24 c N 3.873 122.278 118.600 -0.325 0.000 2.346 24 c HA 0.611 5.181 4.570 -0.000 0.000 0.326 24 c C -1.175 172.946 174.090 0.052 0.000 1.224 24 c CA -0.849 55.397 56.329 -0.138 0.000 1.408 24 c CB -1.071 41.363 42.510 -0.126 0.000 2.089 24 c HN 0.607 nan 8.230 nan 0.000 0.456 25 F N 5.939 125.895 119.950 0.010 0.000 2.427 25 F HA 0.712 5.239 4.527 -0.000 0.000 0.348 25 F C 0.054 175.889 175.800 0.058 0.000 1.125 25 F CA -0.765 57.287 58.000 0.087 0.000 0.989 25 F CB 1.132 40.270 39.000 0.230 0.000 1.165 25 F HN 0.842 nan 8.300 nan 0.000 0.442 26 A N 4.755 127.412 122.820 -0.272 0.000 2.305 26 A HA 0.966 5.286 4.320 -0.000 0.000 0.322 26 A C -0.993 176.406 177.584 -0.308 0.000 1.187 26 A CA 0.126 51.996 52.037 -0.279 0.000 0.825 26 A CB 0.706 19.580 19.000 -0.210 0.000 1.164 26 A HN 1.369 nan 8.150 nan 0.000 0.498 27 A N 0.516 123.226 122.820 -0.184 0.000 2.602 27 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 27 A C 0.658 178.253 177.584 0.019 0.000 1.114 27 A CA 0.037 51.948 52.037 -0.210 0.000 0.683 27 A CB 0.350 19.016 19.000 -0.556 0.000 1.281 27 A HN 2.668 nan 8.150 nan 0.000 0.416 28 G N -1.053 107.704 108.800 -0.071 0.000 2.153 28 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.252 28 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.252 28 G C 0.001 174.943 174.900 0.071 0.000 0.994 28 G CA 1.022 46.118 45.100 -0.006 0.000 0.698 28 G HN 2.069 nan 8.290 nan 0.000 0.521 29 F N -0.899 119.070 119.950 0.031 0.000 2.450 29 F HA 0.911 5.438 4.527 -0.000 0.000 0.328 29 F C 0.089 176.059 175.800 0.283 0.000 1.068 29 F CA -1.784 56.223 58.000 0.012 0.000 1.007 29 F CB 1.431 40.263 39.000 -0.281 0.000 1.251 29 F HN 0.184 nan 8.300 nan 0.000 0.492 30 H N 1.204 120.502 119.070 0.380 0.000 3.137 30 H HA 0.280 4.836 4.556 -0.000 0.000 0.336 30 H C -3.091 172.490 175.328 0.421 0.000 1.055 30 H CA -1.410 54.873 56.048 0.392 0.000 1.349 30 H CB 2.918 32.839 29.762 0.265 0.000 1.939 30 H HN 0.496 nan 8.280 nan 0.000 0.487 31 P HA 0.135 nan 4.420 nan 0.000 0.274 31 P C -2.245 174.976 177.300 -0.131 0.000 1.256 31 P CA -1.193 61.775 63.100 -0.218 0.000 0.795 31 P CB 0.911 32.517 31.700 -0.157 0.000 1.038 32 P HA -0.067 nan 4.420 nan 0.000 0.226 32 P C 0.545 177.818 177.300 -0.044 0.000 1.153 32 P CA 1.156 63.860 63.100 -0.660 0.000 0.777 32 P CB 0.218 31.078 31.700 -1.401 0.000 0.794 33 K N 1.014 121.359 120.400 -0.090 0.000 2.416 33 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 33 K C -0.529 176.074 176.600 0.005 0.000 1.037 33 K CA -0.078 56.178 56.287 -0.051 0.000 0.995 33 K CB -0.031 32.406 32.500 -0.105 0.000 0.938 33 K HN 0.038 nan 8.250 nan 0.000 0.475 34 I N 2.126 122.696 120.570 -0.001 0.000 2.828 34 I HA 0.121 4.291 4.170 -0.000 0.000 0.295 34 I C -1.519 174.583 176.117 -0.025 0.000 1.459 34 I CA -0.363 60.915 61.300 -0.037 0.000 1.015 34 I CB 2.340 40.196 38.000 -0.240 0.000 1.345 34 I HN 0.630 nan 8.210 nan 0.000 0.449 35 S N 7.180 122.869 115.700 -0.018 0.000 2.475 35 S HA 0.731 5.201 4.470 -0.000 0.000 0.298 35 S C -0.648 173.974 174.600 0.036 0.000 1.119 35 S CA -0.549 57.664 58.200 0.022 0.000 1.085 35 S CB 1.562 64.772 63.200 0.016 0.000 1.028 35 S HN 0.398 nan 8.310 nan 0.000 0.489 36 I N 2.379 123.015 120.570 0.110 0.000 2.478 36 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 36 I C -0.727 175.471 176.117 0.136 0.000 1.042 36 I CA -0.304 61.047 61.300 0.084 0.000 1.067 36 I CB 2.200 40.224 38.000 0.041 0.000 1.233 36 I HN 0.512 nan 8.210 nan 0.000 0.431 37 T N 6.581 121.181 114.554 0.077 0.000 2.840 37 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 37 T C -0.233 174.479 174.700 0.019 0.000 0.991 37 T CA -0.536 61.609 62.100 0.077 0.000 0.964 37 T CB 1.316 70.232 68.868 0.080 0.000 0.954 37 T HN 0.264 nan 8.240 nan 0.000 0.438 38 L N 4.265 125.470 121.223 -0.031 0.000 2.367 38 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 38 L C 0.171 177.037 176.870 -0.006 0.000 1.129 38 L CA -0.213 54.592 54.840 -0.058 0.000 0.839 38 L CB 0.399 42.367 42.059 -0.152 0.000 1.133 38 L HN 0.385 nan 8.230 nan 0.000 0.453 39 M N 4.431 124.045 119.600 0.023 0.000 2.465 39 M HA 0.430 4.909 4.480 -0.000 0.000 0.316 39 M C -0.704 175.629 176.300 0.055 0.000 1.121 39 M CA -0.605 54.717 55.300 0.037 0.000 0.934 39 M CB 1.961 34.584 32.600 0.037 0.000 1.692 39 M HN 0.404 nan 8.290 nan 0.000 0.444 40 K N 1.920 122.323 120.400 0.004 0.000 2.471 40 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 40 K C -1.033 175.482 176.600 -0.143 0.000 0.938 40 K CA -0.238 55.966 56.287 -0.139 0.000 0.796 40 K CB 1.085 33.540 32.500 -0.075 0.000 1.161 40 K HN 0.682 nan 8.250 nan 0.000 0.425 41 D N 3.606 123.886 120.400 -0.199 0.000 2.692 41 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 41 D C 0.744 177.010 176.300 -0.055 0.000 1.172 41 D CA 1.918 55.850 54.000 -0.113 0.000 0.636 41 D CB -1.318 39.422 40.800 -0.101 0.000 1.028 41 D HN 1.092 nan 8.370 nan 0.000 0.419 42 G N -2.205 106.572 108.800 -0.038 0.000 2.184 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 42 G C 0.416 175.312 174.900 -0.007 0.000 0.975 42 G CA 1.021 46.111 45.100 -0.015 0.000 0.642 42 G HN 1.377 nan 8.290 nan 0.000 0.536 43 V N -3.325 116.584 119.914 -0.009 0.000 2.769 43 V HA 0.878 4.997 4.120 -0.000 0.000 0.312 43 V C -2.459 173.642 176.094 0.011 0.000 1.061 43 V CA -3.069 59.232 62.300 0.001 0.000 0.931 43 V CB 2.157 33.980 31.823 0.001 0.000 1.010 43 V HN -0.017 nan 8.190 nan 0.000 0.433 44 P HA 0.164 nan 4.420 nan 0.000 0.262 44 P C -0.104 177.212 177.300 0.027 0.000 1.182 44 P CA 0.442 63.558 63.100 0.026 0.000 0.761 44 P CB 0.228 31.946 31.700 0.031 0.000 0.795 45 M N 2.115 121.731 119.600 0.027 0.000 2.228 45 M HA 0.074 4.554 4.480 -0.000 0.000 0.351 45 M C 0.910 177.226 176.300 0.026 0.000 1.233 45 M CA 0.542 55.861 55.300 0.033 0.000 1.129 45 M CB 0.182 32.790 32.600 0.015 0.000 1.604 45 M HN 0.353 nan 8.290 nan 0.000 0.457 46 E N 0.754 120.975 120.200 0.034 0.000 2.392 46 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 46 E C 0.893 177.502 176.600 0.015 0.000 1.108 46 E CA 0.545 56.961 56.400 0.028 0.000 0.916 46 E CB 0.602 30.321 29.700 0.032 0.000 0.989 46 E HN 0.956 nan 8.360 nan 0.000 0.432 47 G N 0.986 109.791 108.800 0.009 0.000 2.143 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 47 G C 0.221 175.085 174.900 -0.060 0.000 0.991 47 G CA 0.063 45.157 45.100 -0.011 0.000 0.689 47 G HN 0.712 nan 8.290 nan 0.000 0.522 48 A N -0.114 122.679 122.820 -0.045 0.000 2.440 48 A HA 0.626 4.946 4.320 -0.000 0.000 0.251 48 A C 0.449 177.993 177.584 -0.067 0.000 1.089 48 A CA 0.289 52.255 52.037 -0.118 0.000 0.779 48 A CB 0.393 19.354 19.000 -0.065 0.000 1.022 48 A HN 0.414 nan 8.150 nan 0.000 0.492 49 Q N 1.045 120.654 119.800 -0.318 0.000 2.353 49 Q HA 0.441 4.781 4.340 -0.000 0.000 0.268 49 Q C -1.820 174.052 176.000 -0.214 0.000 1.045 49 Q CA -0.267 55.416 55.803 -0.201 0.000 0.811 49 Q CB 1.974 30.463 28.738 -0.416 0.000 1.305 49 Q HN 0.670 nan 8.270 nan 0.000 0.447 50 Y N 0.494 120.766 120.300 -0.048 0.000 2.328 50 Y HA 0.215 4.765 4.550 -0.000 0.000 0.337 50 Y C 0.804 176.748 175.900 0.073 0.000 0.966 50 Y CA -0.580 57.533 58.100 0.022 0.000 1.136 50 Y CB 1.738 40.208 38.460 0.016 0.000 1.170 50 Y HN 0.573 nan 8.280 nan 0.000 0.470 51 S N 1.763 117.575 115.700 0.187 0.000 2.584 51 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 51 S C -0.233 174.472 174.600 0.176 0.000 1.346 51 S CA -1.076 57.224 58.200 0.168 0.000 1.018 51 S CB 0.544 63.831 63.200 0.145 0.000 0.899 51 S HN 0.540 nan 8.310 nan 0.000 0.542 52 D N 1.513 121.994 120.400 0.136 0.000 2.525 52 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 52 D C 0.334 176.732 176.300 0.163 0.000 1.137 52 D CA 0.300 54.378 54.000 0.130 0.000 0.868 52 D CB 0.075 40.930 40.800 0.091 0.000 1.180 52 D HN 0.631 nan 8.370 nan 0.000 0.465 53 M N 2.134 121.848 119.600 0.190 0.000 2.251 53 M HA 0.015 4.495 4.480 -0.000 0.000 0.343 53 M C -0.053 176.387 176.300 0.233 0.000 1.245 53 M CA 0.673 56.122 55.300 0.249 0.000 1.061 53 M CB 0.219 32.972 32.600 0.255 0.000 1.723 53 M HN 0.221 nan 8.290 nan 0.000 0.449 54 S N 3.568 119.413 115.700 0.243 0.000 2.705 54 S HA 0.924 5.394 4.470 -0.000 0.000 0.280 54 S C -1.640 173.036 174.600 0.126 0.000 1.174 54 S CA -0.750 57.508 58.200 0.096 0.000 0.823 54 S CB 0.834 64.037 63.200 0.005 0.000 1.162 54 S HN 0.707 nan 8.310 nan 0.000 0.487 55 F N 0.984 120.860 119.950 -0.124 0.000 2.645 55 F HA 0.735 5.262 4.527 -0.000 0.000 0.310 55 F C -0.650 175.011 175.800 -0.231 0.000 1.102 55 F CA -1.087 56.724 58.000 -0.315 0.000 0.952 55 F CB 0.519 39.088 39.000 -0.718 0.000 1.326 55 F HN 0.716 nan 8.300 nan 0.000 0.456 56 N N -0.400 118.319 118.700 0.032 0.000 2.491 56 N HA 0.280 5.020 4.740 -0.000 0.000 0.279 56 N C 0.029 175.462 175.510 -0.128 0.000 1.236 56 N CA -0.472 52.537 53.050 -0.069 0.000 0.982 56 N CB 0.826 39.283 38.487 -0.050 0.000 1.194 56 N HN 0.583 nan 8.380 nan 0.000 0.582 57 D N -1.138 119.142 120.400 -0.201 0.000 2.311 57 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 57 D C 0.219 176.225 176.300 -0.489 0.000 0.972 57 D CA 1.095 54.894 54.000 -0.334 0.000 0.887 57 D CB -0.314 40.341 40.800 -0.241 0.000 0.915 57 D HN 0.716 nan 8.370 nan 0.000 0.497 58 D N -1.759 118.455 120.400 -0.311 0.000 2.463 58 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 58 D C 0.089 176.327 176.300 -0.103 0.000 1.174 58 D CA -0.455 53.384 54.000 -0.269 0.000 0.829 58 D CB -0.459 40.282 40.800 -0.099 0.000 0.993 58 D HN 0.278 nan 8.370 nan 0.000 0.497 59 W N -0.023 121.226 121.300 -0.084 0.000 1.628 59 W HA -0.274 4.386 4.660 -0.000 0.000 0.245 59 W C 0.597 176.890 176.519 -0.377 0.000 0.995 59 W CA 0.628 57.793 57.345 -0.300 0.000 0.424 59 W CB -2.455 26.809 29.460 -0.327 0.000 2.004 59 W HN 0.212 nan 8.180 nan 0.000 1.271 60 T N -0.549 113.986 114.554 -0.032 0.000 2.907 60 T HA 0.484 4.833 4.350 -0.000 0.000 0.298 60 T C -0.098 174.449 174.700 -0.254 0.000 1.017 60 T CA -0.422 61.643 62.100 -0.057 0.000 1.118 60 T CB 0.903 69.760 68.868 -0.018 0.000 0.948 60 T HN 0.005 nan 8.240 nan 0.000 0.531 61 F N 2.112 121.853 119.950 -0.349 0.000 2.380 61 F HA 0.434 4.961 4.527 -0.000 0.000 0.325 61 F C 1.085 176.333 175.800 -0.920 0.000 1.136 61 F CA -0.187 57.465 58.000 -0.580 0.000 1.171 61 F CB 1.042 39.581 39.000 -0.770 0.000 1.230 61 F HN 0.749 nan 8.300 nan 0.000 0.554 62 Q N 1.594 121.258 119.800 -0.226 0.000 2.482 62 Q HA 0.693 5.033 4.340 -0.000 0.000 0.286 62 Q C -1.575 174.581 176.000 0.260 0.000 1.007 62 Q CA -1.352 54.433 55.803 -0.029 0.000 0.801 62 Q CB 3.150 31.886 28.738 -0.003 0.000 1.455 62 Q HN 0.768 nan 8.270 nan 0.000 0.398 63 R N 0.914 121.603 120.500 0.314 0.000 2.594 63 R HA 0.512 4.852 4.340 -0.000 0.000 0.265 63 R C -2.199 174.326 176.300 0.376 0.000 1.070 63 R CA -0.692 55.614 56.100 0.344 0.000 0.909 63 R CB 1.921 32.427 30.300 0.342 0.000 1.243 63 R HN 0.695 nan 8.270 nan 0.000 0.455 64 L N 4.438 125.865 121.223 0.339 0.000 2.313 64 L HA 0.607 4.947 4.340 -0.000 0.000 0.283 64 L C -1.541 175.368 176.870 0.065 0.000 1.013 64 L CA -0.434 54.570 54.840 0.274 0.000 0.816 64 L CB 1.971 44.138 42.059 0.181 0.000 1.236 64 L HN 0.379 nan 8.230 nan 0.000 0.419 65 V N 5.466 125.339 119.914 -0.069 0.000 2.540 65 V HA 0.613 4.733 4.120 -0.000 0.000 0.302 65 V C -0.656 175.301 176.094 -0.228 0.000 1.035 65 V CA -0.545 61.562 62.300 -0.323 0.000 0.873 65 V CB 1.545 33.025 31.823 -0.571 0.000 0.992 65 V HN 0.960 nan 8.190 nan 0.000 0.428 66 H N 2.611 121.488 119.070 -0.322 0.000 2.930 66 H HA 0.901 5.457 4.556 -0.000 0.000 0.371 66 H C -1.214 173.976 175.328 -0.230 0.000 1.169 66 H CA -0.873 55.004 56.048 -0.285 0.000 1.157 66 H CB 2.322 31.945 29.762 -0.232 0.000 1.789 66 H HN 0.797 nan 8.280 nan 0.000 0.547 67 A N 2.689 125.370 122.820 -0.232 0.000 2.520 67 A HA 0.356 4.676 4.320 -0.000 0.000 0.298 67 A C -1.211 176.347 177.584 -0.044 0.000 1.051 67 A CA -0.902 51.026 52.037 -0.183 0.000 0.690 67 A CB 1.449 20.338 19.000 -0.185 0.000 1.281 67 A HN 0.705 nan 8.150 nan 0.000 0.402 68 D N 1.474 121.905 120.400 0.052 0.000 2.455 68 D HA 0.506 5.146 4.640 -0.000 0.000 0.241 68 D C -0.304 176.134 176.300 0.229 0.000 1.138 68 D CA 1.238 55.324 54.000 0.144 0.000 0.877 68 D CB 0.326 41.188 40.800 0.103 0.000 1.187 68 D HN 0.498 nan 8.370 nan 0.000 0.451 69 F N -1.822 118.081 119.950 -0.079 0.000 2.713 69 F HA 0.562 5.089 4.527 -0.000 0.000 0.311 69 F C -1.145 174.620 175.800 -0.058 0.000 1.141 69 F CA -1.354 56.596 58.000 -0.082 0.000 0.939 69 F CB 0.933 39.813 39.000 -0.199 0.000 1.325 69 F HN -0.016 nan 8.300 nan 0.000 0.453 70 T N 3.679 118.097 114.554 -0.227 0.000 2.991 70 T HA 0.434 4.784 4.350 -0.000 0.000 0.347 70 T C -2.894 171.653 174.700 -0.254 0.000 1.122 70 T CA -1.050 60.863 62.100 -0.313 0.000 1.062 70 T CB 1.095 69.908 68.868 -0.091 0.000 1.043 70 T HN 0.477 nan 8.240 nan 0.000 0.491 71 P HA 0.242 nan 4.420 nan 0.000 0.268 71 P C -0.490 176.878 177.300 0.114 0.000 1.204 71 P CA -0.232 62.842 63.100 -0.043 0.000 0.768 71 P CB 0.693 32.369 31.700 -0.039 0.000 0.842 72 S N 0.879 116.729 115.700 0.249 0.000 2.566 72 S HA 0.453 4.923 4.470 -0.000 0.000 0.298 72 S C -0.193 174.505 174.600 0.163 0.000 1.083 72 S CA -0.824 57.467 58.200 0.152 0.000 0.978 72 S CB 0.931 64.203 63.200 0.120 0.000 1.073 72 S HN 0.290 nan 8.310 nan 0.000 0.491 73 S N 1.123 116.882 115.700 0.099 0.000 2.546 73 S HA 0.485 4.954 4.470 -0.000 0.000 0.290 73 S C 1.425 176.066 174.600 0.069 0.000 1.290 73 S CA 0.623 58.869 58.200 0.077 0.000 1.069 73 S CB 0.076 63.303 63.200 0.044 0.000 0.846 73 S HN 1.823 nan 8.310 nan 0.000 0.495 74 G N 2.771 111.609 108.800 0.065 0.000 2.238 74 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 74 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 74 G C 0.115 175.028 174.900 0.021 0.000 0.996 74 G CA -0.049 45.073 45.100 0.036 0.000 0.632 74 G HN 0.740 nan 8.290 nan 0.000 0.503 75 S N 0.092 115.816 115.700 0.040 0.000 2.616 75 S HA 0.719 5.189 4.470 -0.000 0.000 0.277 75 S C -0.122 174.428 174.600 -0.083 0.000 1.234 75 S CA 0.193 58.345 58.200 -0.080 0.000 1.028 75 S CB 2.161 65.256 63.200 -0.175 0.000 0.988 75 S HN 0.499 nan 8.310 nan 0.000 0.522 76 T N 1.485 115.897 114.554 -0.237 0.000 2.863 76 T HA 0.660 5.009 4.350 -0.000 0.000 0.285 76 T C -1.833 172.724 174.700 -0.239 0.000 1.009 76 T CA -0.372 61.681 62.100 -0.079 0.000 0.989 76 T CB 0.391 69.246 68.868 -0.022 0.000 1.004 76 T HN 0.486 nan 8.240 nan 0.000 0.455 77 Y N 1.003 121.447 120.300 0.239 0.000 2.492 77 Y HA 0.743 5.293 4.550 -0.000 0.000 0.346 77 Y C 0.144 176.158 175.900 0.189 0.000 0.997 77 Y CA -0.842 57.373 58.100 0.192 0.000 1.025 77 Y CB 2.289 40.873 38.460 0.207 0.000 1.263 77 Y HN 0.859 nan 8.280 nan 0.000 0.454 78 A N 0.698 123.661 122.820 0.239 0.000 2.609 78 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 78 A C -1.899 175.761 177.584 0.126 0.000 1.096 78 A CA -0.774 51.378 52.037 0.192 0.000 0.684 78 A CB 1.258 20.342 19.000 0.141 0.000 1.282 78 A HN 0.857 nan 8.150 nan 0.000 0.412 79 c N 1.060 119.754 118.600 0.158 0.000 2.369 79 c HA 0.780 5.350 4.570 -0.000 0.000 0.322 79 c C -0.195 174.006 174.090 0.184 0.000 1.258 79 c CA -0.596 55.802 56.329 0.116 0.000 1.487 79 c CB 0.042 42.594 42.510 0.071 0.000 2.165 79 c HN 0.907 nan 8.230 nan 0.000 0.483 80 K N 4.979 125.450 120.400 0.119 0.000 2.185 80 K HA 0.756 5.075 4.320 -0.000 0.000 0.269 80 K C -1.435 175.231 176.600 0.109 0.000 0.987 80 K CA -0.406 55.952 56.287 0.119 0.000 0.865 80 K CB 1.238 33.778 32.500 0.067 0.000 1.090 80 K HN 0.591 nan 8.250 nan 0.000 0.450 81 V N 3.957 123.955 119.914 0.139 0.000 2.531 81 V HA 0.318 4.438 4.120 -0.000 0.000 0.301 81 V C -1.019 175.116 176.094 0.070 0.000 1.034 81 V CA -0.808 61.547 62.300 0.093 0.000 0.865 81 V CB 1.660 33.545 31.823 0.103 0.000 0.995 81 V HN 0.868 nan 8.190 nan 0.000 0.424 82 E N 3.666 123.886 120.200 0.034 0.000 2.187 82 E HA 0.622 4.971 4.350 -0.000 0.000 0.268 82 E C -1.016 175.611 176.600 0.045 0.000 0.896 82 E CA -0.566 55.853 56.400 0.032 0.000 0.766 82 E CB 1.991 31.697 29.700 0.010 0.000 1.142 82 E HN 0.741 nan 8.360 nan 0.000 0.408 83 H N 1.635 120.668 119.070 -0.061 0.000 3.046 83 H HA 0.039 4.595 4.556 -0.000 0.000 0.361 83 H C -0.007 175.302 175.328 -0.031 0.000 1.235 83 H CA -0.460 55.542 56.048 -0.078 0.000 1.146 83 H CB 1.799 31.485 29.762 -0.126 0.000 1.859 83 H HN 0.662 nan 8.280 nan 0.000 0.548 84 E N 0.599 120.493 120.200 -0.510 0.000 2.333 84 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 84 E C 1.300 177.878 176.600 -0.036 0.000 1.007 84 E CA 1.894 58.153 56.400 -0.234 0.000 0.845 84 E CB -0.268 29.278 29.700 -0.256 0.000 0.766 84 E HN 0.616 nan 8.360 nan 0.000 0.507 85 T N -1.134 113.513 114.554 0.155 0.000 3.072 85 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 85 T C 0.646 175.423 174.700 0.129 0.000 1.127 85 T CA 0.311 62.533 62.100 0.203 0.000 1.107 85 T CB -0.336 68.715 68.868 0.305 0.000 0.910 85 T HN 0.102 nan 8.240 nan 0.000 0.513 86 L N 1.470 122.759 121.223 0.110 0.000 2.296 86 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 86 L C 1.175 178.068 176.870 0.038 0.000 1.023 86 L CA -1.198 53.686 54.840 0.072 0.000 0.812 86 L CB 1.646 43.753 42.059 0.079 0.000 1.223 86 L HN -0.150 nan 8.230 nan 0.000 0.421 87 K N 0.847 121.264 120.400 0.028 0.000 2.097 87 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 87 K C 0.594 177.199 176.600 0.008 0.000 1.049 87 K CA 0.853 57.148 56.287 0.014 0.000 0.933 87 K CB -0.234 32.273 32.500 0.012 0.000 0.717 87 K HN 0.708 nan 8.250 nan 0.000 0.442 88 E N -0.088 120.118 120.200 0.009 0.000 2.416 88 E HA 0.409 4.758 4.350 -0.000 0.000 0.273 88 E C -3.189 173.416 176.600 0.009 0.000 0.935 88 E CA -2.813 53.589 56.400 0.004 0.000 0.784 88 E CB 0.994 30.692 29.700 -0.003 0.000 1.301 88 E HN -0.128 nan 8.360 nan 0.000 0.454 89 P HA 0.135 nan 4.420 nan 0.000 0.266 89 P C -0.690 176.609 177.300 -0.001 0.000 1.195 89 P CA 0.086 63.195 63.100 0.016 0.000 0.768 89 P CB 0.327 32.035 31.700 0.013 0.000 0.838 90 Q N 1.501 121.307 119.800 0.010 0.000 2.322 90 Q HA 0.363 4.703 4.340 -0.000 0.000 0.265 90 Q C -0.871 175.050 176.000 -0.131 0.000 0.985 90 Q CA -0.789 54.956 55.803 -0.097 0.000 0.849 90 Q CB 2.147 30.819 28.738 -0.109 0.000 1.274 90 Q HN 0.183 nan 8.270 nan 0.000 0.449 91 V N 3.960 123.748 119.914 -0.210 0.000 2.364 91 V HA 0.249 4.369 4.120 -0.000 0.000 0.272 91 V C -0.879 175.061 176.094 -0.258 0.000 1.036 91 V CA -0.552 61.679 62.300 -0.115 0.000 0.880 91 V CB 0.137 31.932 31.823 -0.046 0.000 0.991 91 V HN 0.568 nan 8.190 nan 0.000 0.460 92 Y N 4.573 124.909 120.300 0.061 0.000 2.417 92 Y HA 0.434 4.984 4.550 -0.000 0.000 0.336 92 Y C 0.745 176.717 175.900 0.121 0.000 0.961 92 Y CA -1.049 57.103 58.100 0.088 0.000 1.215 92 Y CB 0.925 39.441 38.460 0.093 0.000 1.120 92 Y HN 0.439 nan 8.280 nan 0.000 0.499 93 K N 1.777 122.303 120.400 0.209 0.000 2.382 93 K HA -0.049 4.271 4.320 -0.000 0.000 0.275 93 K C -0.406 176.388 176.600 0.323 0.000 1.009 93 K CA -0.404 56.018 56.287 0.226 0.000 0.970 93 K CB 0.654 33.241 32.500 0.144 0.000 0.934 93 K HN 0.722 nan 8.250 nan 0.000 0.479 94 W N 4.326 125.717 121.300 0.152 0.000 2.368 94 W HA -0.018 4.641 4.660 -0.000 0.000 0.316 94 W C -0.014 176.582 176.519 0.128 0.000 1.375 94 W CA -0.304 57.132 57.345 0.152 0.000 1.261 94 W CB 0.170 29.715 29.460 0.143 0.000 1.298 94 W HN 0.441 nan 8.180 nan 0.000 0.539 95 D N 8.864 129.169 120.400 -0.159 0.000 2.352 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.245 95 D C -1.513 174.175 176.300 -1.021 0.000 1.224 95 D CA -1.848 51.867 54.000 -0.476 0.000 0.879 95 D CB 1.496 42.079 40.800 -0.362 0.000 1.057 95 D HN 0.209 nan 8.370 nan 0.000 0.491 96 P HA -0.067 nan 4.420 nan 0.000 0.234 96 P C 0.675 177.567 177.300 -0.680 0.000 1.162 96 P CA 0.701 62.847 63.100 -1.592 0.000 0.759 96 P CB 0.291 31.403 31.700 -0.980 0.000 0.813 97 E N -1.922 117.925 120.200 -0.589 0.000 2.371 97 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 97 E C 0.286 176.834 176.600 -0.085 0.000 1.012 97 E CA 0.254 56.428 56.400 -0.378 0.000 0.860 97 E CB 0.042 29.440 29.700 -0.504 0.000 0.811 97 E HN 0.182 nan 8.360 nan 0.000 0.502 98 F N 0.000 119.979 119.950 0.049 0.000 2.286 98 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 98 F CA 0.000 58.135 58.000 0.225 0.000 1.383 98 F CB 0.000 39.110 39.000 0.184 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574