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 3cxh_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.047 54.000 0.078 0.000 0.868 1 D CB 0.000 40.839 40.800 0.065 0.000 0.688 2 I N 1.637 122.207 120.570 0.000 0.000 3.004 2 I HA 0.320 4.490 4.170 0.000 0.000 0.287 2 I C 0.784 176.867 176.117 -0.057 0.000 1.144 2 I CA 0.014 61.244 61.300 -0.117 0.000 1.353 2 I CB 0.454 38.204 38.000 -0.418 0.000 1.417 2 I HN 0.214 nan 8.210 nan 0.000 0.602 3 E N 3.422 123.588 120.200 -0.056 0.000 2.343 3 E HA 0.656 5.006 4.350 0.000 0.000 0.278 3 E C -1.856 174.746 176.600 0.004 0.000 0.910 3 E CA -0.934 55.473 56.400 0.011 0.000 0.757 3 E CB 1.462 31.188 29.700 0.042 0.000 1.218 3 E HN 0.182 nan 8.360 nan 0.000 0.435 4 L N 1.642 122.889 121.223 0.039 0.000 2.309 4 L HA 0.397 4.737 4.340 0.000 0.000 0.282 4 L C -0.082 176.822 176.870 0.057 0.000 1.036 4 L CA -0.339 54.526 54.840 0.040 0.000 0.806 4 L CB 1.958 44.035 42.059 0.030 0.000 1.220 4 L HN 0.665 nan 8.230 nan 0.000 0.429 5 T N 2.650 117.236 114.554 0.054 0.000 2.910 5 T HA 0.301 4.651 4.350 0.000 0.000 0.323 5 T C -0.067 174.674 174.700 0.068 0.000 1.091 5 T CA -0.475 61.658 62.100 0.056 0.000 0.960 5 T CB 0.001 68.895 68.868 0.044 0.000 1.024 5 T HN 0.420 nan 8.240 nan 0.000 0.509 6 Q N 2.236 122.077 119.800 0.068 0.000 2.295 6 Q HA 0.438 4.778 4.340 0.000 0.000 0.259 6 Q C 0.151 176.192 176.000 0.069 0.000 0.976 6 Q CA -0.203 55.648 55.803 0.080 0.000 0.923 6 Q CB 1.094 29.869 28.738 0.061 0.000 1.185 6 Q HN 0.572 nan 8.270 nan 0.000 0.410 7 T N 2.934 117.538 114.554 0.083 0.000 2.952 7 T HA 0.525 4.875 4.350 0.000 0.000 0.305 7 T C -2.829 171.904 174.700 0.054 0.000 1.064 7 T CA -1.926 60.208 62.100 0.056 0.000 1.008 7 T CB 1.811 70.705 68.868 0.045 0.000 1.078 7 T HN 0.304 nan 8.240 nan 0.000 0.459 8 P HA 0.401 nan 4.420 nan 0.000 0.301 8 P C -0.393 176.916 177.300 0.014 0.000 1.348 8 P CA -0.474 62.636 63.100 0.018 0.000 0.826 8 P CB 1.275 32.978 31.700 0.005 0.000 0.945 9 V N 3.352 123.275 119.914 0.015 0.000 2.493 9 V HA 0.051 4.171 4.120 0.000 0.000 0.292 9 V C 0.595 176.692 176.094 0.006 0.000 1.016 9 V CA 0.781 63.085 62.300 0.007 0.000 1.097 9 V CB -1.002 30.826 31.823 0.008 0.000 0.947 9 V HN 0.861 nan 8.190 nan 0.000 0.479 10 S N 3.246 118.949 115.700 0.005 0.000 3.089 10 S HA -0.049 4.421 4.470 0.000 0.000 0.857 10 S C -0.848 173.753 174.600 0.002 0.000 1.012 10 S CA -0.071 58.135 58.200 0.009 0.000 1.286 10 S CB -0.485 62.722 63.200 0.013 0.000 0.913 10 S HN 1.246 nan 8.310 nan 0.000 0.247 11 L N 1.891 123.114 121.223 -0.000 0.000 2.700 11 L HA 0.799 5.139 4.340 0.000 0.000 0.255 11 L C -0.699 176.165 176.870 -0.010 0.000 0.933 11 L CA 0.464 55.298 54.840 -0.010 0.000 0.920 11 L CB 1.313 43.357 42.059 -0.025 0.000 1.472 11 L HN 1.209 nan 8.230 nan 0.000 0.426 12 A N 2.869 125.683 122.820 -0.010 0.000 2.330 12 A HA 1.099 5.419 4.320 0.000 0.000 0.329 12 A C -0.645 176.928 177.584 -0.018 0.000 1.135 12 A CA 0.200 52.232 52.037 -0.008 0.000 0.817 12 A CB 1.623 20.623 19.000 -0.001 0.000 1.269 12 A HN 1.932 nan 8.150 nan 0.000 0.469 13 A N -0.035 122.774 122.820 -0.019 0.000 2.540 13 A HA 0.721 5.041 4.320 0.000 0.000 0.291 13 A C -0.194 177.378 177.584 -0.021 0.000 1.083 13 A CA -0.301 51.720 52.037 -0.026 0.000 0.650 13 A CB 0.128 19.102 19.000 -0.043 0.000 1.292 13 A HN 1.144 nan 8.150 nan 0.000 0.435 14 S N -0.456 115.230 115.700 -0.024 0.000 2.603 14 S HA 0.409 4.879 4.470 0.000 0.000 0.268 14 S C 0.053 174.640 174.600 -0.021 0.000 1.317 14 S CA -0.295 57.894 58.200 -0.019 0.000 1.012 14 S CB 0.313 63.501 63.200 -0.020 0.000 0.926 14 S HN 0.513 nan 8.310 nan 0.000 0.539 15 L N 2.781 123.997 121.223 -0.013 0.000 2.672 15 L HA 0.349 4.689 4.340 0.000 0.000 0.238 15 L C 1.336 178.196 176.870 -0.016 0.000 1.392 15 L CA 0.459 55.292 54.840 -0.010 0.000 1.238 15 L CB -0.789 41.270 42.059 0.000 0.000 1.548 15 L HN 0.998 nan 8.230 nan 0.000 0.423 16 G N -1.898 106.885 108.800 -0.028 0.000 4.276 16 G HA2 -0.074 3.886 3.960 0.000 0.000 0.178 16 G HA3 -0.074 3.886 3.960 0.000 0.000 0.178 16 G C -0.009 174.863 174.900 -0.045 0.000 0.785 16 G CA -0.069 45.012 45.100 -0.032 0.000 0.853 16 G HN 0.463 nan 8.290 nan 0.000 0.428 17 D N 1.255 121.626 120.400 -0.049 0.000 2.447 17 D HA 0.575 5.215 4.640 0.000 0.000 0.265 17 D C 0.850 177.101 176.300 -0.082 0.000 1.250 17 D CA -0.443 53.523 54.000 -0.058 0.000 1.046 17 D CB 0.504 41.275 40.800 -0.049 0.000 1.095 17 D HN 0.376 nan 8.370 nan 0.000 0.555 18 R N -0.864 119.584 120.500 -0.086 0.000 2.531 18 R HA 0.784 5.124 4.340 0.000 0.000 0.260 18 R C -0.624 175.601 176.300 -0.124 0.000 1.144 18 R CA -1.201 54.831 56.100 -0.113 0.000 1.171 18 R CB 0.059 30.299 30.300 -0.101 0.000 1.199 18 R HN 0.372 nan 8.270 nan 0.000 0.594 19 V N -1.387 118.434 119.914 -0.154 0.000 3.098 19 V HA 0.544 4.664 4.120 0.000 0.000 0.294 19 V C -1.749 174.239 176.094 -0.176 0.000 1.351 19 V CA -0.255 61.948 62.300 -0.162 0.000 0.999 19 V CB 2.811 34.513 31.823 -0.201 0.000 1.104 19 V HN 0.936 nan 8.190 nan 0.000 0.438 20 T N 7.240 121.708 114.554 -0.143 0.000 3.187 20 T HA 0.541 4.891 4.350 0.000 0.000 0.328 20 T C -0.336 174.308 174.700 -0.092 0.000 0.951 20 T CA -0.147 61.874 62.100 -0.132 0.000 1.049 20 T CB 0.628 69.439 68.868 -0.094 0.000 1.015 20 T HN 0.568 nan 8.240 nan 0.000 0.461 21 I N 1.921 122.425 120.570 -0.109 0.000 3.468 21 I HA 0.708 4.878 4.170 0.000 0.000 0.299 21 I C 0.600 176.782 176.117 0.107 0.000 1.141 21 I CA -0.724 60.582 61.300 0.010 0.000 0.950 21 I CB 1.050 39.091 38.000 0.067 0.000 1.522 21 I HN 0.681 nan 8.210 nan 0.000 0.699 22 S N -0.063 115.796 115.700 0.266 0.000 2.543 22 S HA 0.435 4.905 4.470 0.000 0.000 0.274 22 S C -1.329 173.477 174.600 0.343 0.000 1.149 22 S CA -0.844 57.540 58.200 0.307 0.000 0.866 22 S CB 1.393 64.685 63.200 0.153 0.000 1.111 22 S HN 0.605 nan 8.310 nan 0.000 0.457 23 c N 2.353 121.166 118.600 0.355 0.000 3.188 23 c HA 0.512 5.082 4.570 0.000 0.000 0.230 23 c C 0.452 174.669 174.090 0.211 0.000 1.239 23 c CA -0.547 55.910 56.329 0.213 0.000 1.494 23 c CB -0.881 41.658 42.510 0.049 0.000 1.798 23 c HN 0.942 nan 8.230 nan 0.000 0.458 24 R N 2.181 122.759 120.500 0.130 0.000 2.343 24 R HA 0.459 4.799 4.340 0.000 0.000 0.326 24 R C 0.511 176.850 176.300 0.064 0.000 1.055 24 R CA 0.138 56.284 56.100 0.077 0.000 0.961 24 R CB 0.330 30.653 30.300 0.039 0.000 0.978 24 R HN 0.772 nan 8.270 nan 0.000 0.443 25 A N 2.712 125.576 122.820 0.072 0.000 2.304 25 A HA 0.155 4.475 4.320 0.000 0.000 0.271 25 A C 0.688 178.267 177.584 -0.008 0.000 1.091 25 A CA -0.229 51.825 52.037 0.029 0.000 0.812 25 A CB 0.726 19.752 19.000 0.042 0.000 1.056 25 A HN 0.871 nan 8.150 nan 0.000 0.489 26 S N -0.214 115.465 115.700 -0.035 0.000 2.685 26 S HA 0.379 4.849 4.470 0.000 0.000 0.240 26 S C 0.115 174.687 174.600 -0.046 0.000 0.967 26 S CA 0.192 58.372 58.200 -0.033 0.000 1.009 26 S CB -0.508 62.675 63.200 -0.027 0.000 0.776 26 S HN 0.810 nan 8.310 nan 0.000 0.467 27 Q N -0.312 119.457 119.800 -0.052 0.000 2.973 27 Q HA 0.186 4.526 4.340 0.000 0.000 0.313 27 Q C -2.432 173.544 176.000 -0.041 0.000 0.860 27 Q CA -0.663 55.109 55.803 -0.053 0.000 0.780 27 Q CB 0.693 29.385 28.738 -0.077 0.000 1.485 27 Q HN 0.273 nan 8.270 nan 0.000 0.453 28 D N 1.243 121.621 120.400 -0.036 0.000 2.316 28 D HA 0.336 4.976 4.640 0.000 0.000 0.245 28 D C 0.150 176.438 176.300 -0.019 0.000 1.171 28 D CA -0.147 53.843 54.000 -0.018 0.000 0.856 28 D CB 0.564 41.352 40.800 -0.019 0.000 1.090 28 D HN 0.460 nan 8.370 nan 0.000 0.476 29 I N 0.245 120.836 120.570 0.034 0.000 3.569 29 I HA 0.390 4.560 4.170 0.000 0.000 0.334 29 I C 0.483 176.667 176.117 0.112 0.000 1.570 29 I CA -0.744 60.568 61.300 0.020 0.000 1.082 29 I CB -0.463 37.556 38.000 0.032 0.000 1.323 29 I HN 0.279 nan 8.210 nan 0.000 0.489 30 N N 2.438 121.214 118.700 0.128 0.000 2.057 30 N HA -0.344 4.396 4.740 0.000 0.000 0.158 30 N C 0.556 176.204 175.510 0.230 0.000 0.489 30 N CA 2.666 55.841 53.050 0.207 0.000 1.377 30 N CB -0.870 37.841 38.487 0.373 0.000 1.348 30 N HN 0.619 nan 8.380 nan 0.000 0.413 31 N N -1.281 117.535 118.700 0.194 0.000 2.039 31 N HA 0.149 4.889 4.740 0.000 0.000 0.228 31 N C -1.004 174.285 175.510 -0.369 0.000 1.369 31 N CA -0.024 52.915 53.050 -0.185 0.000 0.806 31 N CB 0.588 38.704 38.487 -0.619 0.000 1.190 31 N HN 0.190 nan 8.380 nan 0.000 0.506 32 F N 2.025 121.768 119.950 -0.345 0.000 2.677 32 F HA 0.190 4.717 4.527 0.000 0.000 0.358 32 F C 0.281 175.723 175.800 -0.597 0.000 1.266 32 F CA -0.070 57.572 58.000 -0.598 0.000 1.262 32 F CB -0.049 38.427 39.000 -0.873 0.000 1.684 32 F HN -0.037 nan 8.300 nan 0.000 0.671 33 L N 2.702 123.780 121.223 -0.242 0.000 2.438 33 L HA 0.459 4.799 4.340 0.000 0.000 0.270 33 L C -1.107 175.700 176.870 -0.105 0.000 0.972 33 L CA -0.342 54.335 54.840 -0.273 0.000 0.831 33 L CB 1.581 43.215 42.059 -0.709 0.000 1.273 33 L HN 0.263 nan 8.230 nan 0.000 0.405 34 N N 2.957 121.587 118.700 -0.117 0.000 2.432 34 N HA 0.656 5.397 4.740 0.000 0.000 0.292 34 N C -1.926 173.416 175.510 -0.279 0.000 1.193 34 N CA -0.570 52.419 53.050 -0.101 0.000 0.878 34 N CB 1.298 39.704 38.487 -0.134 0.000 1.252 34 N HN 0.378 nan 8.380 nan 0.000 0.520 35 W N 0.942 122.105 121.300 -0.229 0.000 2.683 35 W HA 0.440 5.100 4.660 0.000 0.000 0.329 35 W C -1.176 175.166 176.519 -0.295 0.000 1.037 35 W CA -0.443 56.853 57.345 -0.082 0.000 1.232 35 W CB 0.732 30.220 29.460 0.048 0.000 1.390 35 W HN 0.397 nan 8.180 nan 0.000 0.465 36 Y N 1.081 121.596 120.300 0.358 0.000 2.549 36 Y HA 0.468 5.018 4.550 0.000 0.000 0.339 36 Y C 0.014 176.008 175.900 0.156 0.000 1.053 36 Y CA -1.306 56.922 58.100 0.214 0.000 1.105 36 Y CB 2.063 40.626 38.460 0.171 0.000 1.258 36 Y HN 0.287 nan 8.280 nan 0.000 0.478 37 Q N 2.282 122.170 119.800 0.146 0.000 2.325 37 Q HA 0.269 4.609 4.340 0.000 0.000 0.270 37 Q C -1.450 174.539 176.000 -0.019 0.000 1.020 37 Q CA -0.816 54.907 55.803 -0.134 0.000 0.785 37 Q CB 1.584 30.146 28.738 -0.293 0.000 1.259 37 Q HN 0.759 nan 8.270 nan 0.000 0.452 38 Q N 4.601 124.415 119.800 0.023 0.000 2.431 38 Q HA 0.230 4.570 4.340 0.000 0.000 0.249 38 Q C -0.832 175.193 176.000 0.042 0.000 1.025 38 Q CA -0.668 55.178 55.803 0.072 0.000 0.835 38 Q CB 0.781 29.637 28.738 0.196 0.000 1.207 38 Q HN 0.410 nan 8.270 nan 0.000 0.490 39 K N 3.723 124.134 120.400 0.019 0.000 2.380 39 K HA 0.061 4.381 4.320 0.000 0.000 0.267 39 K C -1.798 174.829 176.600 0.044 0.000 0.990 39 K CA -1.562 54.743 56.287 0.030 0.000 0.946 39 K CB 0.390 32.904 32.500 0.023 0.000 0.937 39 K HN 0.446 nan 8.250 nan 0.000 0.491 40 P HA -0.231 nan 4.420 nan 0.000 0.218 40 P C 0.642 177.964 177.300 0.037 0.000 1.150 40 P CA 1.575 64.704 63.100 0.049 0.000 0.841 40 P CB 0.167 31.896 31.700 0.047 0.000 0.784 41 D N -2.463 117.954 120.400 0.028 0.000 2.323 41 D HA 0.010 4.650 4.640 0.000 0.000 0.209 41 D C 1.449 177.756 176.300 0.011 0.000 0.973 41 D CA 1.257 55.268 54.000 0.018 0.000 0.874 41 D CB -0.521 40.288 40.800 0.015 0.000 0.930 41 D HN 0.278 nan 8.370 nan 0.000 0.521 42 G N -0.284 108.523 108.800 0.013 0.000 2.205 42 G HA2 -0.195 3.765 3.960 0.000 0.000 0.180 42 G HA3 -0.195 3.765 3.960 0.000 0.000 0.180 42 G C 0.166 175.057 174.900 -0.015 0.000 1.004 42 G CA 0.052 45.151 45.100 -0.002 0.000 0.670 42 G HN 0.347 nan 8.290 nan 0.000 0.496 43 T N 1.698 116.249 114.554 -0.005 0.000 2.738 43 T HA 0.480 4.830 4.350 0.000 0.000 0.293 43 T C 0.410 175.106 174.700 -0.007 0.000 0.913 43 T CA 0.219 62.314 62.100 -0.008 0.000 1.103 43 T CB 1.357 70.226 68.868 0.002 0.000 0.880 43 T HN 0.587 nan 8.240 nan 0.000 0.526 44 I N 3.803 124.360 120.570 -0.021 0.000 2.321 44 I HA 0.458 4.628 4.170 0.000 0.000 0.291 44 I C -0.374 175.762 176.117 0.032 0.000 0.998 44 I CA -0.617 60.679 61.300 -0.007 0.000 1.227 44 I CB 0.469 38.423 38.000 -0.076 0.000 1.368 44 I HN 0.406 nan 8.210 nan 0.000 0.466 45 K N 6.642 127.080 120.400 0.064 0.000 2.316 45 K HA 0.415 4.735 4.320 0.000 0.000 0.251 45 K C -1.128 175.527 176.600 0.091 0.000 0.934 45 K CA -0.953 55.373 56.287 0.064 0.000 0.802 45 K CB 2.364 34.879 32.500 0.024 0.000 1.171 45 K HN 0.492 nan 8.250 nan 0.000 0.426 46 L N 3.635 124.855 121.223 -0.006 0.000 2.426 46 L HA 0.128 4.468 4.340 0.000 0.000 0.271 46 L C 0.023 176.779 176.870 -0.190 0.000 1.169 46 L CA 0.717 55.419 54.840 -0.231 0.000 0.836 46 L CB 0.278 42.000 42.059 -0.562 0.000 1.112 46 L HN 0.765 nan 8.230 nan 0.000 0.465 47 L N 4.389 125.514 121.223 -0.164 0.000 2.641 47 L HA 0.357 4.697 4.340 0.000 0.000 0.207 47 L C -0.341 176.532 176.870 0.004 0.000 1.049 47 L CA -0.099 54.691 54.840 -0.084 0.000 0.866 47 L CB 0.423 42.417 42.059 -0.108 0.000 1.264 47 L HN 0.407 nan 8.230 nan 0.000 0.483 48 I N -0.025 120.570 120.570 0.042 0.000 2.656 48 I HA 0.307 4.477 4.170 0.000 0.000 0.292 48 I C -1.321 174.877 176.117 0.135 0.000 1.144 48 I CA -0.592 60.758 61.300 0.083 0.000 1.038 48 I CB 1.921 39.977 38.000 0.093 0.000 1.244 48 I HN 0.009 nan 8.210 nan 0.000 0.420 49 Y N 2.956 123.273 120.300 0.029 0.000 2.545 49 Y HA 0.572 5.122 4.550 0.000 0.000 0.348 49 Y C -0.122 175.855 175.900 0.128 0.000 1.002 49 Y CA -2.043 56.072 58.100 0.026 0.000 1.039 49 Y CB 0.697 39.140 38.460 -0.029 0.000 1.271 49 Y HN 0.569 nan 8.280 nan 0.000 0.467 50 Y N 2.619 122.953 120.300 0.057 0.000 2.988 50 Y HA -0.347 4.203 4.550 0.000 0.000 0.193 50 Y C 1.452 177.282 175.900 -0.116 0.000 1.388 50 Y CA 1.744 59.794 58.100 -0.083 0.000 0.904 50 Y CB -1.103 37.292 38.460 -0.108 0.000 1.297 50 Y HN 1.315 nan 8.280 nan 0.000 0.432 51 T N -1.443 113.013 114.554 -0.163 0.000 10.901 51 T HA -0.426 3.924 4.350 0.000 0.000 0.418 51 T C 1.126 175.806 174.700 -0.032 0.000 1.452 51 T CA 3.350 65.385 62.100 -0.107 0.000 2.431 51 T CB -1.446 67.336 68.868 -0.144 0.000 2.911 51 T HN 1.416 nan 8.240 nan 0.000 1.052 52 S N -1.323 114.321 115.700 -0.094 0.000 2.648 52 S HA 0.389 4.859 4.470 0.000 0.000 0.270 52 S C 0.363 174.874 174.600 -0.148 0.000 1.080 52 S CA -0.522 57.624 58.200 -0.089 0.000 1.159 52 S CB 0.260 63.422 63.200 -0.063 0.000 1.091 52 S HN 0.615 nan 8.310 nan 0.000 0.605 53 R N 1.503 121.836 120.500 -0.278 0.000 2.421 53 R HA 0.342 4.682 4.340 0.000 0.000 0.305 53 R C -1.023 175.000 176.300 -0.461 0.000 1.039 53 R CA -0.273 55.558 56.100 -0.449 0.000 1.003 53 R CB 0.164 30.008 30.300 -0.761 0.000 0.959 53 R HN 0.223 nan 8.270 nan 0.000 0.427 54 L N 3.001 124.112 121.223 -0.186 0.000 2.439 54 L HA 0.093 4.433 4.340 0.000 0.000 0.269 54 L C 1.066 178.011 176.870 0.125 0.000 1.179 54 L CA 0.503 55.322 54.840 -0.035 0.000 0.828 54 L CB 0.102 42.155 42.059 -0.010 0.000 1.106 54 L HN 0.450 nan 8.230 nan 0.000 0.467 55 H N 1.620 120.749 119.070 0.098 0.000 2.495 55 H HA 0.496 5.052 4.556 0.000 0.000 0.350 55 H C -0.448 174.917 175.328 0.063 0.000 1.202 55 H CA -0.783 55.371 56.048 0.176 0.000 1.322 55 H CB 1.511 31.343 29.762 0.116 0.000 1.544 55 H HN 0.732 nan 8.280 nan 0.000 0.565 56 A N 1.155 123.602 122.820 -0.622 0.000 2.545 56 A HA 0.318 4.639 4.320 0.000 0.000 0.253 56 A C 1.345 178.824 177.584 -0.175 0.000 1.074 56 A CA 0.851 52.667 52.037 -0.368 0.000 0.760 56 A CB -0.944 17.800 19.000 -0.427 0.000 1.005 56 A HN 1.060 nan 8.150 nan 0.000 0.506 57 G N 0.931 109.685 108.800 -0.076 0.000 2.254 57 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 57 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 57 G C 0.545 175.430 174.900 -0.026 0.000 1.003 57 G CA 0.372 45.455 45.100 -0.028 0.000 0.622 57 G HN 2.295 nan 8.290 nan 0.000 0.507 58 V N 0.112 119.999 119.914 -0.044 0.000 2.583 58 V HA 0.727 4.847 4.120 0.000 0.000 0.287 58 V C -1.349 174.710 176.094 -0.059 0.000 1.051 58 V CA -1.922 60.300 62.300 -0.130 0.000 1.010 58 V CB 0.779 32.454 31.823 -0.246 0.000 0.988 58 V HN 0.118 nan 8.190 nan 0.000 0.478 59 P HA 0.168 nan 4.420 nan 0.000 0.268 59 P C 0.978 178.398 177.300 0.200 0.000 1.208 59 P CA 0.393 63.583 63.100 0.149 0.000 0.777 59 P CB 0.752 32.625 31.700 0.288 0.000 0.875 60 S N 2.595 118.374 115.700 0.132 0.000 2.447 60 S HA -0.175 4.295 4.470 0.000 0.000 0.233 60 S C 1.472 176.139 174.600 0.110 0.000 1.006 60 S CA 0.496 58.756 58.200 0.100 0.000 0.957 60 S CB -0.648 62.583 63.200 0.052 0.000 0.773 60 S HN 0.518 nan 8.310 nan 0.000 0.507 61 R N 0.082 120.658 120.500 0.127 0.000 2.241 61 R HA 0.073 4.413 4.340 0.000 0.000 0.224 61 R C -0.236 176.045 176.300 -0.033 0.000 1.101 61 R CA 0.482 56.595 56.100 0.023 0.000 0.995 61 R CB -0.840 29.440 30.300 -0.034 0.000 0.870 61 R HN 0.424 nan 8.270 nan 0.000 0.463 62 F N 2.267 122.196 119.950 -0.035 0.000 2.462 62 F HA 0.120 4.647 4.527 0.000 0.000 0.360 62 F C 1.049 176.798 175.800 -0.085 0.000 1.134 62 F CA -0.186 57.778 58.000 -0.060 0.000 1.148 62 F CB 1.142 40.123 39.000 -0.032 0.000 1.147 62 F HN -0.027 nan 8.300 nan 0.000 0.550 63 S N 1.949 117.641 115.700 -0.013 0.000 2.792 63 S HA 0.686 5.156 4.470 0.000 0.000 0.177 63 S C 0.373 174.926 174.600 -0.078 0.000 1.171 63 S CA 0.116 58.290 58.200 -0.044 0.000 1.839 63 S CB -0.032 63.122 63.200 -0.077 0.000 0.559 63 S HN 0.983 nan 8.310 nan 0.000 0.458 64 G N 1.266 109.994 108.800 -0.119 0.000 3.251 64 G HA2 0.068 4.028 3.960 0.000 0.000 0.680 64 G HA3 0.068 4.028 3.960 0.000 0.000 0.680 64 G C -0.227 174.639 174.900 -0.058 0.000 1.129 64 G CA -0.076 44.928 45.100 -0.159 0.000 0.994 64 G HN 0.880 nan 8.290 nan 0.000 0.450 65 S N 1.466 117.164 115.700 -0.004 0.000 3.206 65 S HA 1.087 5.557 4.470 0.000 0.000 0.261 65 S C 0.906 175.598 174.600 0.152 0.000 1.020 65 S CA 0.159 58.385 58.200 0.044 0.000 1.078 65 S CB 1.662 64.866 63.200 0.006 0.000 1.301 65 S HN 2.907 nan 8.310 nan 0.000 0.677 66 G N -0.422 108.437 108.800 0.099 0.000 2.479 66 G HA2 0.445 4.405 3.960 0.000 0.000 0.686 66 G HA3 0.445 4.405 3.960 0.000 0.000 0.686 66 G C -0.544 174.377 174.900 0.035 0.000 1.295 66 G CA -0.016 45.119 45.100 0.058 0.000 0.922 66 G HN 2.236 nan 8.290 nan 0.000 0.582 67 S N -1.470 114.091 115.700 -0.232 0.000 2.611 67 S HA 0.891 5.361 4.470 0.000 0.000 0.270 67 S C 1.215 175.644 174.600 -0.286 0.000 1.131 67 S CA 0.698 58.824 58.200 -0.123 0.000 0.826 67 S CB 1.175 64.346 63.200 -0.048 0.000 1.095 67 S HN 3.096 nan 8.310 nan 0.000 0.461 68 G N 1.307 110.044 108.800 -0.104 0.000 4.430 68 G HA2 -0.376 3.584 3.960 0.000 0.000 0.332 68 G HA3 -0.376 3.584 3.960 0.000 0.000 0.332 68 G C 0.920 175.743 174.900 -0.128 0.000 1.338 68 G CA 1.670 46.713 45.100 -0.096 0.000 1.024 68 G HN 2.065 nan 8.290 nan 0.000 0.750 69 T N 0.271 114.669 114.554 -0.260 0.000 2.993 69 T HA 0.287 4.637 4.350 0.000 0.000 0.260 69 T C -0.369 174.135 174.700 -0.326 0.000 0.939 69 T CA 1.076 63.058 62.100 -0.196 0.000 0.886 69 T CB 0.158 68.971 68.868 -0.091 0.000 1.209 69 T HN 0.518 nan 8.240 nan 0.000 0.518 70 D N 1.034 121.124 120.400 -0.518 0.000 2.278 70 D HA 0.456 5.096 4.640 0.000 0.000 0.245 70 D C -1.110 174.809 176.300 -0.636 0.000 1.052 70 D CA -0.219 53.548 54.000 -0.387 0.000 0.834 70 D CB 1.724 42.409 40.800 -0.192 0.000 1.194 70 D HN 0.335 nan 8.370 nan 0.000 0.481 71 Y N -0.036 120.322 120.300 0.096 0.000 2.833 71 Y HA 0.529 5.079 4.550 0.000 0.000 0.319 71 Y C 0.508 176.511 175.900 0.171 0.000 1.254 71 Y CA -0.787 57.403 58.100 0.151 0.000 1.138 71 Y CB 1.900 40.509 38.460 0.248 0.000 1.352 71 Y HN 0.326 nan 8.280 nan 0.000 0.546 72 S N 0.149 116.070 115.700 0.369 0.000 2.636 72 S HA 0.686 5.156 4.470 0.000 0.000 0.268 72 S C -2.630 171.829 174.600 -0.236 0.000 1.159 72 S CA -0.605 57.657 58.200 0.104 0.000 0.815 72 S CB 1.588 64.796 63.200 0.014 0.000 1.130 72 S HN 0.567 nan 8.310 nan 0.000 0.471 73 L N 3.556 124.525 121.223 -0.423 0.000 2.628 73 L HA 0.422 4.762 4.340 0.000 0.000 0.258 73 L C -0.967 175.666 176.870 -0.395 0.000 1.027 73 L CA 0.039 54.480 54.840 -0.664 0.000 0.910 73 L CB 0.746 42.000 42.059 -1.342 0.000 1.157 73 L HN 0.875 nan 8.230 nan 0.000 0.452 74 T N 4.686 119.068 114.554 -0.287 0.000 2.934 74 T HA 0.755 5.105 4.350 0.000 0.000 0.283 74 T C 0.117 174.624 174.700 -0.321 0.000 1.005 74 T CA -0.359 61.590 62.100 -0.252 0.000 1.041 74 T CB 2.211 70.975 68.868 -0.173 0.000 1.042 74 T HN 0.431 nan 8.240 nan 0.000 0.505 75 I N 0.538 120.904 120.570 -0.341 0.000 2.686 75 I HA 0.294 4.464 4.170 0.000 0.000 0.295 75 I C 1.088 177.042 176.117 -0.272 0.000 1.114 75 I CA -0.709 60.327 61.300 -0.441 0.000 1.038 75 I CB 2.376 40.019 38.000 -0.595 0.000 1.238 75 I HN 0.655 nan 8.210 nan 0.000 0.420 76 S N 3.965 119.529 115.700 -0.227 0.000 2.348 76 S HA 0.035 4.505 4.470 0.000 0.000 0.219 76 S C 0.333 174.858 174.600 -0.125 0.000 1.033 76 S CA 1.118 59.234 58.200 -0.140 0.000 0.974 76 S CB -0.079 63.063 63.200 -0.097 0.000 0.868 76 S HN 0.838 nan 8.310 nan 0.000 0.459 77 N N -0.256 118.366 118.700 -0.130 0.000 2.397 77 N HA 0.387 5.127 4.740 0.000 0.000 0.291 77 N C -0.842 174.606 175.510 -0.103 0.000 1.065 77 N CA -0.618 52.374 53.050 -0.096 0.000 0.884 77 N CB 1.176 39.630 38.487 -0.055 0.000 1.551 77 N HN -0.029 nan 8.380 nan 0.000 0.487 78 L N 0.348 121.515 121.223 -0.092 0.000 2.737 78 L HA 0.107 4.447 4.340 0.000 0.000 0.246 78 L C 0.778 177.641 176.870 -0.012 0.000 1.153 78 L CA 0.749 55.548 54.840 -0.068 0.000 0.920 78 L CB -1.202 40.818 42.059 -0.065 0.000 1.090 78 L HN 0.750 nan 8.230 nan 0.000 0.430 79 E N 1.357 121.552 120.200 -0.008 0.000 2.223 79 E HA 0.118 4.468 4.350 0.000 0.000 0.282 79 E C -1.781 174.843 176.600 0.040 0.000 1.046 79 E CA -1.184 55.224 56.400 0.014 0.000 0.857 79 E CB 1.267 30.970 29.700 0.006 0.000 1.055 79 E HN 0.038 nan 8.360 nan 0.000 0.409 80 P HA 0.011 nan 4.420 nan 0.000 0.230 80 P C 0.502 177.839 177.300 0.062 0.000 0.969 80 P CA 0.162 63.290 63.100 0.046 0.000 1.188 80 P CB 0.085 31.808 31.700 0.039 0.000 0.869 81 E N 0.974 121.219 120.200 0.075 0.000 2.382 81 E HA -0.072 4.278 4.350 0.000 0.000 0.190 81 E C -0.077 176.598 176.600 0.124 0.000 1.125 81 E CA 0.405 56.856 56.400 0.085 0.000 0.929 81 E CB -1.284 28.459 29.700 0.072 0.000 1.053 81 E HN 0.118 nan 8.360 nan 0.000 0.475 82 D N 1.329 121.819 120.400 0.151 0.000 2.411 82 D HA -0.070 4.570 4.640 0.000 0.000 0.226 82 D C 0.784 177.249 176.300 0.276 0.000 0.988 82 D CA 0.474 54.621 54.000 0.245 0.000 0.938 82 D CB -0.468 40.459 40.800 0.211 0.000 0.883 82 D HN 0.585 nan 8.370 nan 0.000 0.525 83 I N -1.374 119.303 120.570 0.179 0.000 2.792 83 I HA 0.316 4.486 4.170 0.000 0.000 0.284 83 I C 0.192 176.421 176.117 0.187 0.000 1.166 83 I CA -0.288 61.113 61.300 0.168 0.000 1.375 83 I CB -0.191 37.872 38.000 0.104 0.000 1.421 83 I HN -0.162 nan 8.210 nan 0.000 0.544 84 A N 4.240 127.224 122.820 0.272 0.000 2.544 84 A HA 0.651 4.971 4.320 0.000 0.000 0.291 84 A C -0.419 177.336 177.584 0.286 0.000 1.055 84 A CA -0.762 51.388 52.037 0.189 0.000 0.651 84 A CB 1.075 20.086 19.000 0.019 0.000 1.296 84 A HN 0.594 nan 8.150 nan 0.000 0.431 85 T N 1.706 116.366 114.554 0.177 0.000 2.733 85 T HA 0.543 4.894 4.350 0.000 0.000 0.294 85 T C -1.240 173.573 174.700 0.189 0.000 0.956 85 T CA 0.437 62.653 62.100 0.192 0.000 0.987 85 T CB -0.203 68.754 68.868 0.149 0.000 0.920 85 T HN 0.323 nan 8.240 nan 0.000 0.470 86 Y N 3.006 123.342 120.300 0.060 0.000 2.367 86 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 86 Y C -0.021 175.947 175.900 0.112 0.000 0.979 86 Y CA -1.499 56.738 58.100 0.229 0.000 1.161 86 Y CB 0.247 38.898 38.460 0.318 0.000 1.155 86 Y HN 0.536 nan 8.280 nan 0.000 0.503 87 F N 1.719 121.901 119.950 0.387 0.000 2.525 87 F HA 0.723 5.250 4.527 0.000 0.000 0.346 87 F C 0.053 175.930 175.800 0.128 0.000 1.072 87 F CA -1.050 57.113 58.000 0.272 0.000 1.033 87 F CB 1.368 40.522 39.000 0.257 0.000 1.324 87 F HN 0.505 nan 8.300 nan 0.000 0.491 88 c N 0.511 119.229 118.600 0.198 0.000 2.931 88 c HA 0.745 5.316 4.570 0.000 0.000 0.370 88 c C -1.153 172.875 174.090 -0.104 0.000 1.071 88 c CA -0.856 55.285 56.329 -0.313 0.000 1.266 88 c CB 0.574 42.390 42.510 -1.156 0.000 1.691 88 c HN 0.944 nan 8.230 nan 0.000 0.511 89 Q N 2.794 122.484 119.800 -0.183 0.000 2.416 89 Q HA 0.849 5.189 4.340 0.000 0.000 0.279 89 Q C -0.650 175.225 176.000 -0.207 0.000 1.101 89 Q CA -0.395 55.191 55.803 -0.363 0.000 0.830 89 Q CB 1.696 29.946 28.738 -0.813 0.000 1.402 89 Q HN 0.969 nan 8.270 nan 0.000 0.445 90 H N -0.901 118.019 119.070 -0.250 0.000 2.812 90 H HA 0.476 5.032 4.556 0.000 0.000 0.355 90 H C -0.944 174.277 175.328 -0.179 0.000 1.207 90 H CA -0.750 55.190 56.048 -0.180 0.000 1.217 90 H CB 1.780 31.450 29.762 -0.153 0.000 1.874 90 H HN 1.058 nan 8.280 nan 0.000 0.581 91 H N 2.333 121.135 119.070 -0.448 0.000 3.385 91 H HA 0.113 4.669 4.556 0.000 0.000 0.205 91 H C 0.035 175.200 175.328 -0.272 0.000 1.317 91 H CA -0.293 55.378 56.048 -0.628 0.000 1.289 91 H CB -0.555 28.608 29.762 -0.999 0.000 2.427 91 H HN 0.543 nan 8.280 nan 0.000 0.522 92 I N -1.933 118.487 120.570 -0.250 0.000 3.783 92 I HA 0.390 4.560 4.170 0.000 0.000 0.310 92 I C 0.045 176.017 176.117 -0.242 0.000 1.274 92 I CA 0.374 61.383 61.300 -0.485 0.000 1.294 92 I CB 0.176 37.872 38.000 -0.506 0.000 1.051 92 I HN 0.145 nan 8.210 nan 0.000 0.435 93 K N 0.581 120.921 120.400 -0.100 0.000 2.587 93 K HA 0.360 4.680 4.320 0.000 0.000 0.276 93 K C -1.878 174.708 176.600 -0.023 0.000 0.956 93 K CA -0.582 55.667 56.287 -0.063 0.000 0.857 93 K CB 2.098 34.616 32.500 0.030 0.000 1.431 93 K HN -0.105 nan 8.250 nan 0.000 0.420 94 F N 3.102 123.130 119.950 0.130 0.000 2.384 94 F HA 0.352 4.879 4.527 0.000 0.000 0.338 94 F C -1.183 174.636 175.800 0.032 0.000 1.103 94 F CA -1.249 56.759 58.000 0.014 0.000 1.157 94 F CB 0.406 39.346 39.000 -0.100 0.000 1.167 94 F HN 0.299 nan 8.300 nan 0.000 0.529 95 P HA 0.144 nan 4.420 nan 0.000 0.278 95 P C -1.001 176.419 177.300 0.199 0.000 1.258 95 P CA -0.509 62.681 63.100 0.150 0.000 0.811 95 P CB 0.897 32.654 31.700 0.095 0.000 1.063 96 W N 0.104 121.392 121.300 -0.019 0.000 2.215 96 W HA 0.419 5.079 4.660 0.000 0.000 0.342 96 W C 0.147 176.595 176.519 -0.118 0.000 1.237 96 W CA -0.057 57.099 57.345 -0.315 0.000 1.283 96 W CB -0.156 29.103 29.460 -0.335 0.000 1.131 96 W HN 0.191 nan 8.180 nan 0.000 0.606 97 T N 1.884 116.495 114.554 0.095 0.000 2.933 97 T HA 0.523 4.873 4.350 0.000 0.000 0.305 97 T C -1.050 173.640 174.700 -0.018 0.000 1.092 97 T CA -0.568 61.637 62.100 0.176 0.000 1.008 97 T CB 1.268 70.314 68.868 0.297 0.000 1.102 97 T HN -0.025 nan 8.240 nan 0.000 0.469 98 F N 0.550 120.598 119.950 0.164 0.000 2.457 98 F HA 0.715 5.242 4.527 0.000 0.000 0.330 98 F C 1.298 177.192 175.800 0.156 0.000 1.069 98 F CA -0.557 57.531 58.000 0.147 0.000 1.009 98 F CB 1.002 40.068 39.000 0.111 0.000 1.276 98 F HN 0.723 nan 8.300 nan 0.000 0.492 99 G N -0.247 108.777 108.800 0.374 0.000 2.543 99 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 99 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 99 G C 0.665 175.732 174.900 0.280 0.000 1.310 99 G CA -0.209 45.031 45.100 0.233 0.000 1.025 99 G HN 0.844 nan 8.290 nan 0.000 0.502 100 A N -1.154 121.758 122.820 0.152 0.000 1.865 100 A HA 0.411 4.731 4.320 0.000 0.000 0.217 100 A C 1.594 179.199 177.584 0.036 0.000 1.191 100 A CA 2.105 54.213 52.037 0.118 0.000 0.623 100 A CB -0.867 18.171 19.000 0.063 0.000 0.826 100 A HN 2.539 nan 8.150 nan 0.000 0.444 101 G N -1.660 107.023 108.800 -0.196 0.000 2.730 101 G HA2 0.128 4.088 3.960 0.000 0.000 0.644 101 G HA3 0.128 4.088 3.960 0.000 0.000 0.644 101 G C -0.377 174.306 174.900 -0.361 0.000 1.168 101 G CA -0.249 44.396 45.100 -0.760 0.000 1.240 101 G HN 0.522 nan 8.290 nan 0.000 0.551 102 T N 3.410 117.844 114.554 -0.201 0.000 2.738 102 T HA 0.316 4.666 4.350 0.000 0.000 0.294 102 T C 0.951 175.656 174.700 0.009 0.000 0.914 102 T CA 0.159 62.238 62.100 -0.036 0.000 1.052 102 T CB 1.026 69.928 68.868 0.057 0.000 0.897 102 T HN 0.661 nan 8.240 nan 0.000 0.522 103 K N 2.570 122.972 120.400 0.004 0.000 2.132 103 K HA 0.534 4.854 4.320 0.000 0.000 0.240 103 K C -0.752 175.892 176.600 0.075 0.000 1.036 103 K CA -0.677 55.645 56.287 0.058 0.000 0.888 103 K CB 0.360 32.883 32.500 0.039 0.000 1.071 103 K HN 0.348 nan 8.250 nan 0.000 0.502 104 L N 1.265 122.549 121.223 0.101 0.000 2.614 104 L HA 0.334 4.674 4.340 0.000 0.000 0.264 104 L C -1.578 175.336 176.870 0.074 0.000 0.940 104 L CA 0.086 54.971 54.840 0.075 0.000 0.903 104 L CB 1.846 43.962 42.059 0.095 0.000 1.306 104 L HN 0.821 nan 8.230 nan 0.000 0.410 105 E N 3.951 124.176 120.200 0.042 0.000 2.431 105 E HA 0.661 5.011 4.350 0.000 0.000 0.268 105 E C -1.178 175.436 176.600 0.023 0.000 0.953 105 E CA -0.920 55.503 56.400 0.038 0.000 0.810 105 E CB 2.782 32.501 29.700 0.032 0.000 1.369 105 E HN 0.600 nan 8.360 nan 0.000 0.440 106 I N -0.715 119.868 120.570 0.022 0.000 2.641 106 I HA 0.552 4.722 4.170 0.000 0.000 0.275 106 I C -0.776 175.348 176.117 0.011 0.000 1.129 106 I CA -0.574 60.734 61.300 0.013 0.000 1.094 106 I CB 0.722 38.731 38.000 0.016 0.000 1.232 106 I HN 0.249 nan 8.210 nan 0.000 0.503 107 K N 0.000 120.405 120.400 0.008 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.291 56.287 0.007 0.000 0.838 107 K CB 0.000 32.506 32.500 0.010 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543