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 2z0w_1_A DATA FIRST_RESID 11 DATA SEQUENCE LRLGERVLVV GQRLGTIRFF GTTNFAPGYW YGIELEKPHG KNDGSVGGVQ DATA SEQUENCE YFSCSPRYGI FAPPSRVQRV TD 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 11 L HA 0.000 nan 4.340 nan 0.000 0.000 11 L C 0.000 176.871 176.870 0.002 0.000 0.000 11 L CA 0.000 54.842 54.840 0.003 0.000 0.000 11 L CB 0.000 42.061 42.059 0.003 0.000 0.000 12 R N 1.097 121.598 120.500 0.002 0.000 2.608 12 R HA 0.724 5.063 4.340 -0.001 0.000 0.255 12 R C -0.427 175.874 176.300 0.001 0.000 1.086 12 R CA -1.135 54.966 56.100 0.002 0.000 1.125 12 R CB 1.256 31.557 30.300 0.001 0.000 1.193 12 R HN 0.305 nan 8.270 nan 0.000 0.553 13 L N 0.746 121.969 121.223 0.001 0.000 2.490 13 L HA 0.039 4.378 4.340 -0.001 0.000 0.274 13 L C 1.428 178.298 176.870 -0.000 0.000 1.201 13 L CA 1.071 55.911 54.840 0.000 0.000 0.869 13 L CB 0.483 42.542 42.059 0.000 0.000 1.123 13 L HN 1.057 nan 8.230 nan 0.000 0.484 14 G N 1.836 110.636 108.800 -0.001 0.000 2.268 14 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.240 14 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.240 14 G C 0.286 175.185 174.900 -0.001 0.000 1.010 14 G CA 0.041 45.140 45.100 -0.001 0.000 0.618 14 G HN 0.618 nan 8.290 nan 0.000 0.516 15 E N 1.599 121.799 120.200 0.000 0.000 2.415 15 E HA 0.358 4.707 4.350 -0.001 0.000 0.263 15 E C 0.717 177.317 176.600 0.001 0.000 0.995 15 E CA -0.376 56.025 56.400 0.001 0.000 0.915 15 E CB 0.349 30.050 29.700 0.002 0.000 0.951 15 E HN 0.242 nan 8.360 nan 0.000 0.449 16 R N 2.741 123.241 120.500 0.001 0.000 2.340 16 R HA 0.237 4.576 4.340 -0.001 0.000 0.300 16 R C -0.189 176.113 176.300 0.002 0.000 1.069 16 R CA -0.234 55.866 56.100 0.001 0.000 0.984 16 R CB 0.578 30.878 30.300 0.000 0.000 1.003 16 R HN 0.419 nan 8.270 nan 0.000 0.459 17 V N -0.111 119.805 119.914 0.002 0.000 3.156 17 V HA 0.638 4.757 4.120 -0.001 0.000 0.310 17 V C -0.669 175.428 176.094 0.005 0.000 1.234 17 V CA -1.229 61.074 62.300 0.004 0.000 1.065 17 V CB 2.345 34.171 31.823 0.004 0.000 1.088 17 V HN 0.537 nan 8.190 nan 0.000 0.451 18 L N 1.263 122.491 121.223 0.008 0.000 2.356 18 L HA 0.719 5.058 4.340 -0.001 0.000 0.277 18 L C -0.929 175.948 176.870 0.012 0.000 0.996 18 L CA -0.820 54.026 54.840 0.011 0.000 0.822 18 L CB 2.032 44.100 42.059 0.015 0.000 1.256 18 L HN 0.578 nan 8.230 nan 0.000 0.413 19 V N 3.943 123.863 119.914 0.012 0.000 2.398 19 V HA 0.361 4.481 4.120 -0.001 0.000 0.286 19 V C 0.123 176.228 176.094 0.018 0.000 1.026 19 V CA -0.757 61.550 62.300 0.013 0.000 0.868 19 V CB 1.851 33.679 31.823 0.010 0.000 0.982 19 V HN 0.397 nan 8.190 nan 0.000 0.443 20 V N 4.279 124.204 119.914 0.018 0.000 2.465 20 V HA 0.888 5.007 4.120 -0.001 0.000 0.279 20 V C 0.772 176.879 176.094 0.022 0.000 1.045 20 V CA 0.366 62.679 62.300 0.022 0.000 0.938 20 V CB 0.863 32.699 31.823 0.020 0.000 0.986 20 V HN 1.089 nan 8.190 nan 0.000 0.467 21 G N 3.798 112.614 108.800 0.027 0.000 2.663 21 G HA2 0.640 4.599 3.960 -0.001 0.000 0.299 21 G HA3 0.640 4.599 3.960 -0.001 0.000 0.299 21 G C -1.802 173.115 174.900 0.029 0.000 1.372 21 G CA -0.610 44.505 45.100 0.027 0.000 0.781 21 G HN 0.503 nan 8.290 nan 0.000 0.491 22 Q N -0.548 119.268 119.800 0.026 0.000 2.372 22 Q HA 0.634 4.973 4.340 -0.001 0.000 0.273 22 Q C -1.086 174.928 176.000 0.022 0.000 1.078 22 Q CA -0.885 54.932 55.803 0.022 0.000 0.806 22 Q CB 2.852 31.596 28.738 0.010 0.000 1.332 22 Q HN 0.450 nan 8.270 nan 0.000 0.435 23 R N 0.714 121.227 120.500 0.021 0.000 2.711 23 R HA 0.545 4.884 4.340 -0.001 0.000 0.284 23 R C -1.206 175.091 176.300 -0.005 0.000 0.968 23 R CA -0.840 55.267 56.100 0.011 0.000 0.924 23 R CB 0.780 31.095 30.300 0.024 0.000 1.162 23 R HN 0.409 nan 8.270 nan 0.000 0.465 24 L N 0.795 122.007 121.223 -0.018 0.000 2.350 24 L HA 0.788 5.127 4.340 -0.001 0.000 0.275 24 L C 0.268 177.127 176.870 -0.019 0.000 1.099 24 L CA 0.748 55.575 54.840 -0.022 0.000 0.808 24 L CB 1.341 43.385 42.059 -0.024 0.000 1.149 24 L HN 0.824 nan 8.230 nan 0.000 0.442 25 G N 1.592 110.377 108.800 -0.025 0.000 2.548 25 G HA2 0.524 4.484 3.960 -0.001 0.000 0.301 25 G HA3 0.524 4.484 3.960 -0.001 0.000 0.301 25 G C -1.591 173.282 174.900 -0.045 0.000 1.349 25 G CA -0.497 44.589 45.100 -0.024 0.000 0.792 25 G HN 0.506 nan 8.290 nan 0.000 0.481 26 T N 0.816 115.336 114.554 -0.058 0.000 2.824 26 T HA 0.488 4.837 4.350 -0.001 0.000 0.282 26 T C 0.172 174.807 174.700 -0.108 0.000 0.993 26 T CA -0.207 61.850 62.100 -0.073 0.000 0.967 26 T CB 1.301 70.135 68.868 -0.058 0.000 0.960 26 T HN 0.432 nan 8.240 nan 0.000 0.441 27 I N 3.698 124.216 120.570 -0.088 0.000 2.598 27 I HA 0.147 4.316 4.170 -0.001 0.000 0.284 27 I C 1.471 177.551 176.117 -0.062 0.000 1.140 27 I CA 0.163 61.431 61.300 -0.054 0.000 1.420 27 I CB 0.508 38.507 38.000 -0.003 0.000 1.387 27 I HN 0.507 nan 8.210 nan 0.000 0.553 28 R N 6.075 126.484 120.500 -0.151 0.000 2.509 28 R HA 0.305 4.644 4.340 -0.001 0.000 0.297 28 R C -0.616 175.763 176.300 0.133 0.000 0.951 28 R CA -0.096 55.917 56.100 -0.145 0.000 1.103 28 R CB 0.943 30.935 30.300 -0.514 0.000 1.283 28 R HN 0.557 nan 8.270 nan 0.000 0.534 29 F N 0.398 120.377 119.950 0.049 0.000 2.708 29 F HA 0.475 5.003 4.527 0.002 0.000 0.309 29 F C -2.283 173.749 175.800 0.387 0.000 1.120 29 F CA -1.485 56.667 58.000 0.253 0.000 0.978 29 F CB 1.578 40.809 39.000 0.384 0.000 1.283 29 F HN -0.150 nan 8.300 nan 0.000 0.439 30 F N 4.113 123.531 119.950 -0.887 0.000 2.630 30 F HA 0.784 5.313 4.527 0.002 0.000 0.325 30 F C -0.663 174.557 175.800 -0.967 0.000 1.184 30 F CA 0.151 57.711 58.000 -0.733 0.000 1.011 30 F CB 1.742 40.495 39.000 -0.410 0.000 1.268 30 F HN 0.964 nan 8.300 nan 0.000 0.480 31 G N 2.203 110.177 108.800 -1.377 0.000 2.313 31 G HA2 0.420 4.379 3.960 -0.001 0.000 0.296 31 G HA3 0.420 4.379 3.960 -0.001 0.000 0.296 31 G C -1.025 173.583 174.900 -0.487 0.000 1.356 31 G CA -0.256 44.366 45.100 -0.797 0.000 0.833 31 G HN 0.854 nan 8.290 nan 0.000 0.552 32 T N -1.582 112.679 114.554 -0.489 0.000 2.813 32 T HA 0.676 5.025 4.350 -0.001 0.000 0.297 32 T C 0.723 175.318 174.700 -0.174 0.000 1.036 32 T CA 0.832 62.666 62.100 -0.443 0.000 1.044 32 T CB 1.407 69.989 68.868 -0.477 0.000 0.993 32 T HN 1.890 nan 8.240 nan 0.000 0.535 33 T N -1.672 112.666 114.554 -0.360 0.000 2.778 33 T HA 0.453 4.802 4.350 -0.001 0.000 0.293 33 T C 0.450 174.911 174.700 -0.399 0.000 1.144 33 T CA -1.057 60.753 62.100 -0.484 0.000 1.010 33 T CB 1.430 69.401 68.868 -1.495 0.000 1.325 33 T HN 0.426 nan 8.240 nan 0.000 0.515 34 N N -0.345 118.218 118.700 -0.229 0.000 2.409 34 N HA 0.120 4.859 4.740 -0.001 0.000 0.174 34 N C 1.458 176.850 175.510 -0.196 0.000 1.037 34 N CA 0.644 53.609 53.050 -0.141 0.000 0.898 34 N CB -0.185 38.300 38.487 -0.002 0.000 1.010 34 N HN 0.736 nan 8.380 nan 0.000 0.445 35 F N 0.119 119.906 119.950 -0.272 0.000 2.661 35 F HA 0.514 5.040 4.527 -0.003 0.000 0.298 35 F C 0.507 176.119 175.800 -0.313 0.000 1.137 35 F CA -0.470 57.341 58.000 -0.315 0.000 1.454 35 F CB -0.017 38.721 39.000 -0.436 0.000 1.103 35 F HN -0.128 nan 8.300 nan 0.000 0.577 36 A N 0.063 122.513 122.820 -0.617 0.000 2.569 36 A HA 0.526 4.845 4.320 -0.001 0.000 0.292 36 A C -2.888 174.595 177.584 -0.168 0.000 1.032 36 A CA -1.264 50.606 52.037 -0.279 0.000 0.669 36 A CB 0.005 18.938 19.000 -0.111 0.000 1.290 36 A HN -0.049 nan 8.150 nan 0.000 0.422 37 P HA 0.509 nan 4.420 nan 0.000 0.273 37 P C 0.687 178.071 177.300 0.139 0.000 1.250 37 P CA 1.411 64.529 63.100 0.029 0.000 0.793 37 P CB 0.664 32.385 31.700 0.035 0.000 1.011 38 G N -0.502 108.300 108.800 0.004 0.000 2.728 38 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.294 38 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.294 38 G C -1.613 173.158 174.900 -0.215 0.000 1.342 38 G CA -0.708 44.370 45.100 -0.037 0.000 0.866 38 G HN 0.437 nan 8.290 nan 0.000 0.534 39 Y N -0.849 119.276 120.300 -0.291 0.000 2.330 39 Y HA 0.665 5.215 4.550 -0.001 0.000 0.336 39 Y C 0.194 175.755 175.900 -0.565 0.000 1.036 39 Y CA -0.186 57.642 58.100 -0.453 0.000 1.125 39 Y CB 1.568 39.678 38.460 -0.583 0.000 1.194 39 Y HN 0.617 nan 8.280 nan 0.000 0.469 40 W N 2.614 123.731 121.300 -0.306 0.000 2.736 40 W HA 0.522 5.181 4.660 -0.003 0.000 0.335 40 W C -1.400 175.209 176.519 0.150 0.000 1.059 40 W CA -1.188 56.181 57.345 0.041 0.000 1.226 40 W CB 0.852 30.429 29.460 0.194 0.000 1.416 40 W HN 0.374 nan 8.180 nan 0.000 0.505 41 Y N 1.318 121.996 120.300 0.630 0.000 2.308 41 Y HA 0.567 5.113 4.550 -0.007 0.000 0.329 41 Y C 1.002 177.261 175.900 0.598 0.000 1.111 41 Y CA -0.522 57.923 58.100 0.574 0.000 1.179 41 Y CB 1.309 39.989 38.460 0.367 0.000 1.201 41 Y HN 0.493 nan 8.280 nan 0.000 0.483 42 G N 3.997 113.193 108.800 0.661 0.000 2.368 42 G HA2 0.655 4.614 3.960 -0.001 0.000 0.320 42 G HA3 0.655 4.614 3.960 -0.001 0.000 0.320 42 G C -1.165 173.558 174.900 -0.295 0.000 1.158 42 G CA -0.471 44.670 45.100 0.069 0.000 0.912 42 G HN 0.567 nan 8.290 nan 0.000 0.456 43 I N 0.634 121.014 120.570 -0.316 0.000 2.647 43 I HA 0.333 4.502 4.170 -0.001 0.000 0.295 43 I C -0.263 175.750 176.117 -0.174 0.000 1.078 43 I CA -0.718 60.431 61.300 -0.252 0.000 1.048 43 I CB 2.943 40.912 38.000 -0.052 0.000 1.239 43 I HN 0.470 nan 8.210 nan 0.000 0.421 44 E N 6.392 126.496 120.200 -0.160 0.000 2.092 44 E HA 0.484 4.833 4.350 -0.001 0.000 0.271 44 E C -1.147 175.492 176.600 0.065 0.000 0.919 44 E CA -0.557 55.865 56.400 0.037 0.000 0.760 44 E CB 0.964 30.677 29.700 0.022 0.000 1.106 44 E HN 0.475 nan 8.360 nan 0.000 0.408 45 L N 3.242 124.547 121.223 0.137 0.000 2.479 45 L HA 0.173 4.512 4.340 -0.001 0.000 0.248 45 L C 1.534 178.518 176.870 0.190 0.000 1.205 45 L CA -0.241 54.663 54.840 0.106 0.000 0.817 45 L CB 0.490 42.583 42.059 0.056 0.000 1.162 45 L HN 0.657 nan 8.230 nan 0.000 0.486 46 E N -0.033 120.226 120.200 0.098 0.000 2.250 46 E HA 0.021 4.370 4.350 -0.001 0.000 0.192 46 E C -0.215 176.515 176.600 0.216 0.000 0.986 46 E CA 0.720 57.196 56.400 0.126 0.000 0.849 46 E CB 0.334 30.050 29.700 0.027 0.000 0.797 46 E HN 0.440 nan 8.360 nan 0.000 0.482 47 K N 0.676 121.050 120.400 -0.043 0.000 2.281 47 K HA 0.277 4.596 4.320 -0.001 0.000 0.242 47 K C -2.595 173.621 176.600 -0.641 0.000 0.971 47 K CA -2.195 53.902 56.287 -0.317 0.000 0.834 47 K CB 1.670 33.767 32.500 -0.672 0.000 1.181 47 K HN -0.306 nan 8.250 nan 0.000 0.435 48 P HA -0.003 nan 4.420 nan 0.000 0.262 48 P C -0.712 176.575 177.300 -0.022 0.000 1.647 48 P CA 0.505 63.217 63.100 -0.648 0.000 0.865 48 P CB -0.154 31.297 31.700 -0.414 0.000 1.834 49 H N -1.609 117.310 119.070 -0.252 0.000 2.520 49 H HA 0.330 4.885 4.556 -0.001 0.000 0.284 49 H C 1.496 176.779 175.328 -0.076 0.000 1.037 49 H CA -0.423 55.552 56.048 -0.122 0.000 1.168 49 H CB -0.052 29.664 29.762 -0.076 0.000 1.497 49 H HN 0.140 nan 8.280 nan 0.000 0.547 50 G N 0.007 108.824 108.800 0.028 0.000 2.532 50 G HA2 0.299 4.258 3.960 -0.001 0.000 0.291 50 G HA3 0.299 4.258 3.960 -0.001 0.000 0.291 50 G C 0.494 175.411 174.900 0.028 0.000 1.349 50 G CA -0.589 44.538 45.100 0.044 0.000 1.038 50 G HN 0.220 nan 8.290 nan 0.000 0.518 51 K N -0.748 119.676 120.400 0.040 0.000 2.402 51 K HA 0.187 4.506 4.320 -0.001 0.000 0.203 51 K C -0.133 176.478 176.600 0.018 0.000 1.077 51 K CA 0.083 56.382 56.287 0.019 0.000 1.051 51 K CB 0.498 33.005 32.500 0.011 0.000 0.907 51 K HN 0.637 nan 8.250 nan 0.000 0.554 52 N N -0.635 118.086 118.700 0.037 0.000 3.277 52 N HA 0.017 4.756 4.740 -0.001 0.000 0.278 52 N C -1.208 174.306 175.510 0.006 0.000 1.544 52 N CA -0.765 52.297 53.050 0.019 0.000 0.869 52 N CB 0.373 38.882 38.487 0.037 0.000 1.584 52 N HN -0.162 nan 8.380 nan 0.000 0.564 53 D N -2.287 118.086 120.400 -0.046 0.000 2.463 53 D HA 0.288 4.927 4.640 -0.001 0.000 0.224 53 D C 0.934 177.053 176.300 -0.303 0.000 1.174 53 D CA 0.169 54.121 54.000 -0.081 0.000 0.829 53 D CB -0.458 40.317 40.800 -0.042 0.000 0.993 53 D HN 1.094 nan 8.370 nan 0.000 0.497 54 G N -0.133 108.341 108.800 -0.543 0.000 2.179 54 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 54 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 54 G C 0.240 174.934 174.900 -0.343 0.000 0.990 54 G CA 0.157 44.514 45.100 -1.238 0.000 0.646 54 G HN 0.879 nan 8.290 nan 0.000 0.517 55 S N -1.224 114.417 115.700 -0.098 0.000 2.599 55 S HA 0.866 5.335 4.470 -0.001 0.000 0.294 55 S C -0.832 173.797 174.600 0.049 0.000 1.094 55 S CA -0.522 57.678 58.200 -0.001 0.000 0.931 55 S CB 3.273 66.413 63.200 -0.100 0.000 1.093 55 S HN 1.129 nan 8.310 nan 0.000 0.488 56 V N 1.087 121.027 119.914 0.044 0.000 2.569 56 V HA 0.685 4.804 4.120 -0.001 0.000 0.301 56 V C 0.858 176.938 176.094 -0.023 0.000 1.044 56 V CA 0.061 62.341 62.300 -0.032 0.000 0.874 56 V CB 0.806 32.527 31.823 -0.169 0.000 1.002 56 V HN 1.723 nan 8.190 nan 0.000 0.424 57 G N 3.426 112.196 108.800 -0.049 0.000 2.283 57 G HA2 0.050 4.009 3.960 -0.001 0.000 0.280 57 G HA3 0.050 4.009 3.960 -0.001 0.000 0.280 57 G C 1.261 176.130 174.900 -0.051 0.000 1.029 57 G CA 1.145 46.219 45.100 -0.044 0.000 0.840 57 G HN 2.392 nan 8.290 nan 0.000 0.505 58 G N -3.163 105.599 108.800 -0.062 0.000 2.241 58 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.244 58 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.244 58 G C 0.473 175.300 174.900 -0.120 0.000 0.998 58 G CA 0.406 45.460 45.100 -0.078 0.000 0.621 58 G HN 1.675 nan 8.290 nan 0.000 0.519 59 V N 2.662 122.486 119.914 -0.150 0.000 2.408 59 V HA 0.409 4.528 4.120 -0.001 0.000 0.267 59 V C 0.620 176.422 176.094 -0.487 0.000 1.047 59 V CA -0.191 61.929 62.300 -0.300 0.000 0.937 59 V CB 1.324 32.972 31.823 -0.292 0.000 0.999 59 V HN 0.454 nan 8.190 nan 0.000 0.472 60 Q N 3.254 122.770 119.800 -0.474 0.000 2.259 60 Q HA 0.395 4.734 4.340 -0.001 0.000 0.249 60 Q C -0.589 175.014 176.000 -0.663 0.000 0.914 60 Q CA -0.188 55.360 55.803 -0.425 0.000 0.904 60 Q CB 1.525 30.131 28.738 -0.219 0.000 1.213 60 Q HN 0.790 nan 8.270 nan 0.000 0.428 61 Y N 0.452 120.650 120.300 -0.169 0.000 2.701 61 Y HA 0.181 4.729 4.550 -0.003 0.000 0.275 61 Y C 0.286 176.159 175.900 -0.046 0.000 1.133 61 Y CA -0.330 57.586 58.100 -0.306 0.000 1.241 61 Y CB 0.777 38.850 38.460 -0.646 0.000 1.389 61 Y HN 0.671 nan 8.280 nan 0.000 0.486 62 F N -2.321 117.684 119.950 0.092 0.000 2.754 62 F HA 0.771 5.299 4.527 0.002 0.000 0.320 62 F C -0.822 175.025 175.800 0.078 0.000 1.156 62 F CA -1.642 56.425 58.000 0.113 0.000 0.950 62 F CB 1.645 40.737 39.000 0.153 0.000 1.388 62 F HN -0.376 nan 8.300 nan 0.000 0.485 63 S N 0.826 116.686 115.700 0.266 0.000 2.594 63 S HA 0.819 5.288 4.470 -0.001 0.000 0.296 63 S C -0.916 173.797 174.600 0.189 0.000 1.124 63 S CA -0.219 58.022 58.200 0.067 0.000 1.011 63 S CB 0.539 63.775 63.200 0.059 0.000 1.016 63 S HN 1.444 nan 8.310 nan 0.000 0.485 64 C N 2.083 121.435 119.300 0.087 0.000 3.336 64 C HA 0.816 5.275 4.460 -0.001 0.000 0.339 64 C C 0.050 175.076 174.990 0.060 0.000 1.468 64 C CA -0.806 58.292 59.018 0.133 0.000 1.287 64 C CB 0.696 28.622 27.740 0.310 0.000 1.682 64 C HN 0.660 nan 8.230 nan 0.000 0.451 65 S N 2.519 118.240 115.700 0.034 0.000 2.564 65 S HA 0.434 4.903 4.470 -0.001 0.000 0.278 65 S C -2.471 172.248 174.600 0.199 0.000 1.333 65 S CA 0.034 58.274 58.200 0.066 0.000 1.048 65 S CB 0.154 63.336 63.200 -0.029 0.000 0.900 65 S HN 0.725 nan 8.310 nan 0.000 0.505 66 P HA 0.056 nan 4.420 nan 0.000 0.264 66 P C 0.331 177.737 177.300 0.176 0.000 1.179 66 P CA 0.369 63.543 63.100 0.123 0.000 0.763 66 P CB 0.261 32.007 31.700 0.077 0.000 0.806 67 R N 0.092 120.649 120.500 0.095 0.000 3.749 67 R HA -0.259 4.080 4.340 -0.001 0.000 0.476 67 R C 0.712 177.002 176.300 -0.017 0.000 0.814 67 R CA 1.303 57.414 56.100 0.017 0.000 1.494 67 R CB -2.295 27.972 30.300 -0.055 0.000 2.164 67 R HN 0.502 nan 8.270 nan 0.000 0.473 68 Y N 0.354 120.689 120.300 0.059 0.000 2.478 68 Y HA 0.283 4.832 4.550 -0.001 0.000 0.261 68 Y C 1.837 177.795 175.900 0.097 0.000 1.127 68 Y CA 0.444 58.585 58.100 0.068 0.000 1.288 68 Y CB 0.994 39.491 38.460 0.062 0.000 1.084 68 Y HN 0.193 nan 8.280 nan 0.000 0.530 69 G N 0.773 109.719 108.800 0.244 0.000 2.377 69 G HA2 0.546 4.505 3.960 -0.001 0.000 0.299 69 G HA3 0.546 4.505 3.960 -0.001 0.000 0.299 69 G C -1.153 173.825 174.900 0.131 0.000 1.150 69 G CA -0.195 45.056 45.100 0.251 0.000 0.847 69 G HN 0.139 nan 8.290 nan 0.000 0.501 70 I N 0.081 120.704 120.570 0.088 0.000 3.006 70 I HA 0.635 4.804 4.170 -0.001 0.000 0.306 70 I C -1.522 174.533 176.117 -0.104 0.000 1.250 70 I CA -1.105 60.218 61.300 0.039 0.000 0.996 70 I CB 2.408 40.464 38.000 0.093 0.000 1.261 70 I HN 0.399 nan 8.210 nan 0.000 0.442 71 F N 4.172 124.260 119.950 0.229 0.000 2.540 71 F HA 0.846 5.371 4.527 -0.002 0.000 0.317 71 F C 0.035 176.137 175.800 0.505 0.000 1.104 71 F CA -0.447 57.780 58.000 0.379 0.000 0.913 71 F CB 2.177 41.323 39.000 0.244 0.000 1.170 71 F HN 0.409 nan 8.300 nan 0.000 0.450 72 A N 3.637 126.948 122.820 0.818 0.000 2.574 72 A HA 0.822 5.142 4.320 -0.001 0.000 0.297 72 A C -3.053 174.787 177.584 0.428 0.000 1.062 72 A CA -1.720 50.689 52.037 0.620 0.000 0.686 72 A CB 2.022 21.235 19.000 0.355 0.000 1.285 72 A HN 0.340 nan 8.150 nan 0.000 0.403 73 P HA 0.267 nan 4.420 nan 0.000 0.274 73 P C -2.077 175.266 177.300 0.072 0.000 1.237 73 P CA -1.134 61.769 63.100 -0.328 0.000 0.793 73 P CB 0.567 31.932 31.700 -0.559 0.000 0.977 74 P HA -0.187 nan 4.420 nan 0.000 0.216 74 P C 1.675 179.046 177.300 0.118 0.000 1.150 74 P CA 1.905 65.172 63.100 0.278 0.000 0.843 74 P CB -0.579 31.258 31.700 0.228 0.000 0.787 75 S N -0.839 114.887 115.700 0.044 0.000 2.500 75 S HA -0.082 4.387 4.470 -0.001 0.000 0.239 75 S C 1.670 176.288 174.600 0.030 0.000 0.989 75 S CA 0.654 58.869 58.200 0.024 0.000 0.951 75 S CB -0.738 62.465 63.200 0.004 0.000 0.759 75 S HN 0.180 nan 8.310 nan 0.000 0.523 76 R N 0.171 120.700 120.500 0.048 0.000 2.509 76 R HA 0.388 4.728 4.340 -0.001 0.000 0.300 76 R C -1.023 175.300 176.300 0.038 0.000 0.985 76 R CA -0.051 56.080 56.100 0.051 0.000 1.092 76 R CB 1.107 31.455 30.300 0.080 0.000 1.237 76 R HN 0.266 nan 8.270 nan 0.000 0.546 77 V N 1.133 121.054 119.914 0.012 0.000 2.487 77 V HA 0.336 4.455 4.120 -0.001 0.000 0.298 77 V C -0.483 175.549 176.094 -0.103 0.000 1.028 77 V CA -0.676 61.581 62.300 -0.072 0.000 0.860 77 V CB 2.012 33.715 31.823 -0.199 0.000 0.991 77 V HN 0.108 nan 8.190 nan 0.000 0.427 78 Q N 2.622 122.363 119.800 -0.100 0.000 2.379 78 Q HA 0.509 4.848 4.340 -0.001 0.000 0.278 78 Q C -0.769 175.174 176.000 -0.095 0.000 1.068 78 Q CA -0.934 54.817 55.803 -0.087 0.000 0.816 78 Q CB 2.251 30.959 28.738 -0.050 0.000 1.387 78 Q HN 0.600 nan 8.270 nan 0.000 0.413 79 R N 1.649 122.095 120.500 -0.091 0.000 2.590 79 R HA 0.082 4.421 4.340 -0.001 0.000 0.274 79 R C 0.573 176.839 176.300 -0.058 0.000 1.061 79 R CA 0.377 56.428 56.100 -0.082 0.000 1.081 79 R CB 0.765 31.020 30.300 -0.075 0.000 0.984 79 R HN 0.698 nan 8.270 nan 0.000 0.448 80 V N 2.389 122.271 119.914 -0.052 0.000 2.392 80 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 80 V C 1.821 177.895 176.094 -0.033 0.000 1.059 80 V CA 2.517 64.794 62.300 -0.039 0.000 1.051 80 V CB -0.969 30.833 31.823 -0.035 0.000 0.658 80 V HN 0.882 nan 8.190 nan 0.000 0.455 81 T N -2.342 112.192 114.554 -0.034 0.000 3.400 81 T HA 0.091 4.440 4.350 -0.001 0.000 0.254 81 T C 0.010 174.694 174.700 -0.028 0.000 1.153 81 T CA 0.256 62.339 62.100 -0.029 0.000 1.012 81 T CB -0.485 68.366 68.868 -0.029 0.000 0.994 81 T HN 0.540 nan 8.240 nan 0.000 0.555 82 D N 0.000 120.382 120.400 -0.030 0.000 6.856 82 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 82 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 82 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 82 D HN 0.000 nan 8.370 nan 0.000 0.683