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 2pvd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HAKTAFDLQG MEGEVAAVLT GWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLI 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 0.000 1 M C 0.000 176.294 176.300 -0.010 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.004 0.000 0.000 2 N N 0.102 118.792 118.700 -0.017 0.000 2.229 2 N HA 0.668 5.409 4.740 0.002 0.000 0.298 2 N C -1.289 174.206 175.510 -0.025 0.000 1.114 2 N CA -0.520 52.519 53.050 -0.018 0.000 0.776 2 N CB 2.725 41.201 38.487 -0.018 0.000 1.501 2 N HN 0.374 nan 8.380 nan 0.000 0.474 3 V N 1.534 121.434 119.914 -0.023 0.000 2.585 3 V HA 0.353 4.474 4.120 0.002 0.000 0.296 3 V C 1.391 177.464 176.094 -0.034 0.000 1.035 3 V CA 1.570 63.852 62.300 -0.030 0.000 1.084 3 V CB 0.325 32.134 31.823 -0.024 0.000 0.953 3 V HN 1.034 nan 8.190 nan 0.000 0.483 4 G N 3.871 112.644 108.800 -0.045 0.000 2.238 4 G HA2 -0.171 3.791 3.960 0.002 0.000 0.217 4 G HA3 -0.171 3.791 3.960 0.002 0.000 0.217 4 G C -0.034 174.836 174.900 -0.050 0.000 0.996 4 G CA -0.099 44.974 45.100 -0.045 0.000 0.632 4 G HN 0.639 nan 8.290 nan 0.000 0.503 5 D N 1.207 121.577 120.400 -0.051 0.000 2.414 5 D HA 0.479 5.120 4.640 0.002 0.000 0.242 5 D C 0.968 177.225 176.300 -0.072 0.000 1.129 5 D CA 0.191 54.159 54.000 -0.052 0.000 0.885 5 D CB 0.648 41.420 40.800 -0.046 0.000 1.198 5 D HN 0.306 nan 8.370 nan 0.000 0.437 6 R N 0.477 120.939 120.500 -0.064 0.000 2.357 6 R HA 0.529 4.870 4.340 0.002 0.000 0.296 6 R C -0.335 175.918 176.300 -0.079 0.000 1.052 6 R CA -0.598 55.456 56.100 -0.076 0.000 0.988 6 R CB 1.117 31.386 30.300 -0.051 0.000 1.025 6 R HN 0.273 nan 8.270 nan 0.000 0.469 7 V N -0.789 119.061 119.914 -0.107 0.000 3.114 7 V HA 0.652 4.773 4.120 0.002 0.000 0.308 7 V C -0.845 175.200 176.094 -0.083 0.000 1.168 7 V CA -1.169 61.069 62.300 -0.104 0.000 1.015 7 V CB 2.192 33.926 31.823 -0.148 0.000 1.050 7 V HN 0.743 nan 8.190 nan 0.000 0.433 8 R N 1.578 122.041 120.500 -0.060 0.000 2.562 8 R HA 0.743 5.084 4.340 0.002 0.000 0.298 8 R C -1.327 174.940 176.300 -0.054 0.000 0.961 8 R CA -0.651 55.438 56.100 -0.020 0.000 0.881 8 R CB 2.144 32.440 30.300 -0.007 0.000 1.159 8 R HN 0.785 nan 8.270 nan 0.000 0.450 9 V N 4.792 124.689 119.914 -0.028 0.000 2.421 9 V HA 0.019 4.141 4.120 0.002 0.000 0.271 9 V C 1.327 177.409 176.094 -0.020 0.000 1.031 9 V CA 0.292 62.550 62.300 -0.070 0.000 1.032 9 V CB 0.694 32.518 31.823 0.000 0.000 1.009 9 V HN 1.034 nan 8.190 nan 0.000 0.477 10 T N 0.705 115.247 114.554 -0.020 0.000 3.031 10 T HA 0.075 4.426 4.350 0.002 0.000 0.254 10 T C 0.912 175.619 174.700 0.012 0.000 1.060 10 T CA 0.138 62.235 62.100 -0.004 0.000 1.135 10 T CB 0.158 69.022 68.868 -0.006 0.000 0.896 10 T HN 0.493 nan 8.240 nan 0.000 0.472 11 S N 1.885 117.607 115.700 0.037 0.000 2.652 11 S HA 0.522 4.993 4.470 0.002 0.000 0.270 11 S C 0.085 174.719 174.600 0.056 0.000 1.243 11 S CA -0.719 57.512 58.200 0.052 0.000 0.999 11 S CB 1.380 64.629 63.200 0.083 0.000 0.973 11 S HN 0.461 nan 8.310 nan 0.000 0.544 12 S N 1.184 116.906 115.700 0.038 0.000 2.474 12 S HA 0.413 4.884 4.470 0.002 0.000 0.276 12 S C -0.846 173.782 174.600 0.047 0.000 1.227 12 S CA -0.585 57.623 58.200 0.015 0.000 1.050 12 S CB -0.303 62.892 63.200 -0.010 0.000 0.939 12 S HN 0.436 nan 8.310 nan 0.000 0.490 13 V N 6.681 126.627 119.914 0.054 0.000 2.398 13 V HA 0.329 4.450 4.120 0.002 0.000 0.282 13 V C -0.404 175.697 176.094 0.011 0.000 1.014 13 V CA -0.806 61.544 62.300 0.083 0.000 0.838 13 V CB 1.565 33.524 31.823 0.227 0.000 1.018 13 V HN 0.735 nan 8.190 nan 0.000 0.432 14 V N 6.346 126.254 119.914 -0.009 0.000 2.432 14 V HA 0.487 4.609 4.120 0.002 0.000 0.271 14 V C 0.264 176.346 176.094 -0.021 0.000 1.046 14 V CA -0.175 62.080 62.300 -0.075 0.000 0.945 14 V CB 1.494 33.266 31.823 -0.086 0.000 0.992 14 V HN 0.731 nan 8.190 nan 0.000 0.471 15 V N 3.111 122.997 119.914 -0.047 0.000 3.113 15 V HA 0.626 4.747 4.120 0.002 0.000 0.316 15 V C -0.577 175.478 176.094 -0.064 0.000 1.125 15 V CA -0.546 61.844 62.300 0.150 0.000 1.026 15 V CB 2.032 34.105 31.823 0.416 0.000 1.080 15 V HN 0.613 nan 8.190 nan 0.000 0.444 16 Y N 0.355 120.845 120.300 0.317 0.000 2.675 16 Y HA 0.368 4.919 4.550 0.001 0.000 0.248 16 Y C 1.300 177.377 175.900 0.294 0.000 1.161 16 Y CA 0.004 58.248 58.100 0.240 0.000 1.203 16 Y CB 0.154 38.707 38.460 0.155 0.000 1.262 16 Y HN 0.929 nan 8.280 nan 0.000 0.544 17 H N -2.595 116.664 119.070 0.316 0.000 2.528 17 H HA 0.212 4.769 4.556 0.002 0.000 0.282 17 H C -0.171 175.340 175.328 0.305 0.000 1.097 17 H CA -0.246 55.972 56.048 0.285 0.000 1.121 17 H CB -0.538 29.389 29.762 0.274 0.000 1.590 17 H HN 0.201 nan 8.280 nan 0.000 0.553 18 H N 4.516 123.466 119.070 -0.200 0.000 2.803 18 H HA 0.060 4.617 4.556 0.002 0.000 0.330 18 H C -1.381 173.794 175.328 -0.254 0.000 1.057 18 H CA -1.520 54.210 56.048 -0.530 0.000 1.458 18 H CB 1.763 31.047 29.762 -0.796 0.000 1.470 18 H HN 0.138 nan 8.280 nan 0.000 0.560 19 P HA -0.158 nan 4.420 nan 0.000 0.220 19 P C 0.403 177.678 177.300 -0.042 0.000 1.144 19 P CA 1.350 64.398 63.100 -0.087 0.000 0.800 19 P CB 0.400 32.025 31.700 -0.126 0.000 0.772 20 E N -1.813 118.414 120.200 0.044 0.000 2.498 20 E HA 0.041 4.392 4.350 0.002 0.000 0.203 20 E C 0.277 176.377 176.600 -0.833 0.000 1.013 20 E CA 0.050 56.208 56.400 -0.403 0.000 0.927 20 E CB 0.224 29.589 29.700 -0.557 0.000 1.012 20 E HN 0.543 nan 8.360 nan 0.000 0.482 21 H N -0.436 118.493 119.070 -0.236 0.000 2.924 21 H HA 0.281 4.839 4.556 0.002 0.000 0.229 21 H C -0.183 175.095 175.328 -0.084 0.000 1.345 21 H CA -0.328 55.566 56.048 -0.257 0.000 1.044 21 H CB 0.392 29.846 29.762 -0.513 0.000 2.221 21 H HN -0.009 nan 8.280 nan 0.000 0.574 22 A N 1.532 124.370 122.820 0.030 0.000 2.567 22 A HA 0.044 4.365 4.320 0.002 0.000 0.240 22 A C 0.992 178.650 177.584 0.124 0.000 1.053 22 A CA 0.497 52.587 52.037 0.089 0.000 0.755 22 A CB -0.024 19.010 19.000 0.057 0.000 0.978 22 A HN 0.687 nan 8.150 nan 0.000 0.507 23 K N -0.323 120.196 120.400 0.199 0.000 3.529 23 K HA -0.158 4.163 4.320 0.002 0.000 0.313 23 K C -0.061 176.730 176.600 0.319 0.000 1.316 23 K CA 1.717 58.148 56.287 0.240 0.000 0.988 23 K CB -2.105 30.476 32.500 0.136 0.000 1.252 23 K HN 0.732 nan 8.250 nan 0.000 0.438 24 T N 0.699 115.393 114.554 0.234 0.000 2.797 24 T HA 0.552 4.903 4.350 0.002 0.000 0.279 24 T C -0.219 174.425 174.700 -0.092 0.000 0.991 24 T CA -0.177 62.008 62.100 0.142 0.000 0.979 24 T CB 1.597 70.523 68.868 0.096 0.000 0.943 24 T HN 0.295 nan 8.240 nan 0.000 0.444 25 A N 3.283 125.932 122.820 -0.284 0.000 2.545 25 A HA 0.461 4.782 4.320 0.002 0.000 0.253 25 A C -0.575 176.856 177.584 -0.254 0.000 1.074 25 A CA 0.179 51.837 52.037 -0.633 0.000 0.760 25 A CB -0.647 18.132 19.000 -0.369 0.000 1.005 25 A HN 0.715 nan 8.150 nan 0.000 0.506 26 F N 2.749 122.416 119.950 -0.472 0.000 2.562 26 F HA 0.367 4.895 4.527 0.003 0.000 0.319 26 F C -0.655 174.950 175.800 -0.326 0.000 1.154 26 F CA -1.238 56.489 58.000 -0.456 0.000 0.931 26 F CB 1.689 40.302 39.000 -0.644 0.000 1.198 26 F HN 0.569 nan 8.300 nan 0.000 0.444 27 D N 5.883 125.794 120.400 -0.816 0.000 2.312 27 D HA 0.213 4.854 4.640 0.002 0.000 0.252 27 D C 0.897 176.714 176.300 -0.804 0.000 1.150 27 D CA 0.083 53.725 54.000 -0.597 0.000 0.870 27 D CB 1.254 41.813 40.800 -0.402 0.000 1.153 27 D HN 0.736 nan 8.370 nan 0.000 0.457 28 L N 2.561 123.555 121.223 -0.382 0.000 2.554 28 L HA 0.063 4.404 4.340 0.002 0.000 0.226 28 L C 1.406 178.190 176.870 -0.142 0.000 1.137 28 L CA 0.025 54.719 54.840 -0.242 0.000 0.863 28 L CB -0.278 41.828 42.059 0.078 0.000 0.985 28 L HN 0.406 nan 8.230 nan 0.000 0.451 29 Q N 1.027 120.748 119.800 -0.132 0.000 2.308 29 Q HA 0.057 4.398 4.340 0.002 0.000 0.313 29 Q C 1.178 177.130 176.000 -0.081 0.000 1.075 29 Q CA 1.162 56.921 55.803 -0.073 0.000 0.995 29 Q CB 0.306 28.997 28.738 -0.077 0.000 1.107 29 Q HN 0.417 nan 8.270 nan 0.000 0.380 30 G N 3.081 111.863 108.800 -0.030 0.000 2.254 30 G HA2 -0.270 3.691 3.960 0.002 0.000 0.225 30 G HA3 -0.270 3.691 3.960 0.002 0.000 0.225 30 G C 0.178 175.093 174.900 0.024 0.000 1.003 30 G CA 0.088 45.179 45.100 -0.015 0.000 0.622 30 G HN 0.587 nan 8.290 nan 0.000 0.507 31 M N 1.270 120.893 119.600 0.038 0.000 2.243 31 M HA 0.432 4.914 4.480 0.002 0.000 0.341 31 M C 0.268 176.733 176.300 0.275 0.000 1.130 31 M CA 0.647 56.027 55.300 0.134 0.000 1.162 31 M CB 0.554 33.173 32.600 0.031 0.000 1.497 31 M HN 0.247 nan 8.290 nan 0.000 0.456 32 E N 0.668 121.058 120.200 0.317 0.000 2.199 32 E HA 0.697 5.049 4.350 0.002 0.000 0.269 32 E C -0.346 176.372 176.600 0.196 0.000 0.899 32 E CA -0.670 55.858 56.400 0.214 0.000 0.772 32 E CB 2.288 32.047 29.700 0.099 0.000 1.155 32 E HN 0.838 nan 8.360 nan 0.000 0.408 33 G N 1.246 109.968 108.800 -0.131 0.000 2.870 33 G HA2 0.360 4.321 3.960 0.002 0.000 0.299 33 G HA3 0.360 4.321 3.960 0.002 0.000 0.299 33 G C -1.466 173.237 174.900 -0.327 0.000 1.324 33 G CA -0.526 44.311 45.100 -0.439 0.000 0.808 33 G HN 0.459 nan 8.290 nan 0.000 0.535 34 E N -0.345 119.652 120.200 -0.338 0.000 2.199 34 E HA 0.514 4.865 4.350 0.002 0.000 0.269 34 E C -0.845 175.622 176.600 -0.221 0.000 0.899 34 E CA -0.652 55.621 56.400 -0.212 0.000 0.772 34 E CB 2.284 31.902 29.700 -0.137 0.000 1.155 34 E HN 0.204 nan 8.360 nan 0.000 0.408 35 V N 3.994 123.813 119.914 -0.157 0.000 2.479 35 V HA 0.115 4.236 4.120 0.002 0.000 0.281 35 V C 0.953 176.990 176.094 -0.095 0.000 1.031 35 V CA 0.844 63.071 62.300 -0.122 0.000 1.038 35 V CB 0.628 32.402 31.823 -0.082 0.000 0.981 35 V HN 0.864 nan 8.190 nan 0.000 0.478 36 A N 4.186 126.949 122.820 -0.095 0.000 2.115 36 A HA 0.769 5.090 4.320 0.002 0.000 0.211 36 A C 0.927 178.484 177.584 -0.045 0.000 1.169 36 A CA 0.802 52.796 52.037 -0.071 0.000 0.787 36 A CB 0.244 19.194 19.000 -0.082 0.000 0.858 36 A HN 1.277 nan 8.150 nan 0.000 0.474 37 A N -1.672 121.125 122.820 -0.039 0.000 2.597 37 A HA 0.551 4.872 4.320 0.002 0.000 0.292 37 A C -1.636 175.953 177.584 0.008 0.000 1.057 37 A CA -0.272 51.759 52.037 -0.010 0.000 0.674 37 A CB 0.715 19.717 19.000 0.004 0.000 1.278 37 A HN 0.539 nan 8.150 nan 0.000 0.416 38 V N 2.134 122.063 119.914 0.025 0.000 2.340 38 V HA 0.301 4.423 4.120 0.002 0.000 0.277 38 V C -0.793 175.334 176.094 0.054 0.000 1.017 38 V CA -0.278 62.046 62.300 0.040 0.000 0.820 38 V CB 0.828 32.668 31.823 0.028 0.000 1.028 38 V HN 0.701 nan 8.190 nan 0.000 0.436 39 L N 3.903 125.173 121.223 0.078 0.000 2.562 39 L HA 0.247 4.588 4.340 0.002 0.000 0.271 39 L C 1.227 178.140 176.870 0.073 0.000 1.167 39 L CA 1.286 56.179 54.840 0.089 0.000 0.917 39 L CB 0.646 42.773 42.059 0.114 0.000 1.187 39 L HN 0.736 nan 8.230 nan 0.000 0.482 40 T N 0.477 115.073 114.554 0.070 0.000 3.098 40 T HA 0.449 4.800 4.350 0.002 0.000 0.256 40 T C 0.279 175.020 174.700 0.069 0.000 0.921 40 T CA 0.419 62.554 62.100 0.058 0.000 0.916 40 T CB 0.310 69.204 68.868 0.043 0.000 1.246 40 T HN 0.691 nan 8.240 nan 0.000 0.511 41 G N -0.130 108.723 108.800 0.087 0.000 2.646 41 G HA2 0.471 4.432 3.960 0.002 0.000 0.291 41 G HA3 0.471 4.432 3.960 0.002 0.000 0.291 41 G C -2.518 172.487 174.900 0.176 0.000 1.445 41 G CA -0.745 44.424 45.100 0.116 0.000 0.814 41 G HN 0.211 nan 8.290 nan 0.000 0.495 42 W N 1.181 122.486 121.300 0.007 0.000 2.411 42 W HA 0.588 5.248 4.660 0.002 0.000 0.317 42 W C 0.543 177.065 176.519 0.005 0.000 1.030 42 W CA -0.411 56.938 57.345 0.007 0.000 1.239 42 W CB 1.028 30.492 29.460 0.006 0.000 1.304 42 W HN 0.808 nan 8.180 nan 0.000 0.437 43 Q N 4.717 124.211 119.800 -0.509 0.000 2.451 43 Q HA -0.232 4.109 4.340 0.002 0.000 0.305 43 Q C 1.296 177.186 176.000 -0.183 0.000 1.345 43 Q CA 1.479 56.992 55.803 -0.484 0.000 0.854 43 Q CB -1.235 26.998 28.738 -0.843 0.000 1.162 43 Q HN 1.247 nan 8.270 nan 0.000 0.440 44 G N -0.363 108.381 108.800 -0.094 0.000 2.284 44 G HA2 -0.380 3.581 3.960 0.002 0.000 0.261 44 G HA3 -0.380 3.581 3.960 0.002 0.000 0.261 44 G C 0.054 174.966 174.900 0.021 0.000 0.997 44 G CA 0.424 45.505 45.100 -0.031 0.000 0.621 44 G HN 0.388 nan 8.290 nan 0.000 0.534 45 R N 1.447 121.987 120.500 0.068 0.000 2.210 45 R HA 0.403 4.744 4.340 0.002 0.000 0.338 45 R C -2.601 173.769 176.300 0.118 0.000 1.062 45 R CA -1.728 54.439 56.100 0.111 0.000 0.902 45 R CB 0.669 31.082 30.300 0.187 0.000 1.050 45 R HN 0.138 nan 8.270 nan 0.000 0.461 46 P HA -0.090 nan 4.420 nan 0.000 0.260 46 P C -0.202 177.140 177.300 0.071 0.000 1.185 46 P CA 0.517 63.657 63.100 0.067 0.000 0.763 46 P CB 0.353 32.080 31.700 0.045 0.000 0.776 47 I N -0.188 120.427 120.570 0.074 0.000 2.947 47 I HA 0.550 4.721 4.170 0.002 0.000 0.314 47 I C 0.445 176.585 176.117 0.040 0.000 1.028 47 I CA -0.768 60.568 61.300 0.059 0.000 1.077 47 I CB 2.175 40.220 38.000 0.075 0.000 1.274 47 I HN 0.153 nan 8.210 nan 0.000 0.485 48 S N 1.454 117.168 115.700 0.023 0.000 2.624 48 S HA 0.553 5.024 4.470 0.002 0.000 0.246 48 S C 0.512 175.118 174.600 0.010 0.000 1.072 48 S CA -0.416 57.794 58.200 0.016 0.000 1.045 48 S CB -0.155 63.050 63.200 0.007 0.000 0.851 48 S HN 0.935 nan 8.310 nan 0.000 0.480 49 A N 3.018 125.847 122.820 0.015 0.000 2.566 49 A HA 0.242 4.563 4.320 0.002 0.000 0.245 49 A C 1.254 178.848 177.584 0.016 0.000 1.056 49 A CA 0.002 52.043 52.037 0.005 0.000 0.757 49 A CB -0.096 18.920 19.000 0.026 0.000 0.979 49 A HN 0.687 nan 8.150 nan 0.000 0.508 50 N N 2.132 120.833 118.700 0.001 0.000 2.322 50 N HA 0.063 4.804 4.740 0.002 0.000 0.194 50 N C -0.347 175.181 175.510 0.030 0.000 1.126 50 N CA 0.393 53.451 53.050 0.014 0.000 0.845 50 N CB -0.042 38.447 38.487 0.003 0.000 0.976 50 N HN 0.519 nan 8.380 nan 0.000 0.475 51 L N 0.985 122.230 121.223 0.037 0.000 2.551 51 L HA 0.362 4.703 4.340 0.002 0.000 0.248 51 L C -1.737 175.222 176.870 0.148 0.000 1.509 51 L CA -1.133 53.756 54.840 0.082 0.000 0.842 51 L CB 1.975 44.055 42.059 0.034 0.000 1.087 51 L HN -0.122 nan 8.230 nan 0.000 0.512 52 P HA -0.077 nan 4.420 nan 0.000 0.221 52 P C 0.627 178.012 177.300 0.143 0.000 1.150 52 P CA 0.759 63.940 63.100 0.134 0.000 0.800 52 P CB 0.485 32.239 31.700 0.090 0.000 0.787 53 V N 2.550 122.559 119.914 0.159 0.000 2.405 53 V HA 0.065 4.186 4.120 0.002 0.000 0.264 53 V C 0.609 176.793 176.094 0.150 0.000 1.048 53 V CA -0.473 61.910 62.300 0.140 0.000 0.966 53 V CB 0.183 32.098 31.823 0.153 0.000 1.015 53 V HN -0.051 nan 8.190 nan 0.000 0.477 54 L N 7.880 129.112 121.223 0.015 0.000 2.260 54 L HA 0.561 4.902 4.340 0.002 0.000 0.289 54 L C -0.260 176.562 176.870 -0.081 0.000 1.057 54 L CA 0.426 55.179 54.840 -0.144 0.000 0.811 54 L CB 1.296 43.212 42.059 -0.238 0.000 1.184 54 L HN 0.410 nan 8.230 nan 0.000 0.429 55 V N 5.405 125.308 119.914 -0.018 0.000 2.459 55 V HA 0.470 4.591 4.120 0.002 0.000 0.295 55 V C -0.073 175.819 176.094 -0.336 0.000 1.029 55 V CA -0.863 61.316 62.300 -0.202 0.000 0.874 55 V CB 1.611 33.266 31.823 -0.281 0.000 0.985 55 V HN 0.650 nan 8.190 nan 0.000 0.438 56 K N 4.116 124.271 120.400 -0.407 0.000 2.185 56 K HA 0.675 4.996 4.320 0.002 0.000 0.269 56 K C -1.264 175.101 176.600 -0.392 0.000 0.987 56 K CA -0.181 55.942 56.287 -0.274 0.000 0.865 56 K CB 1.401 33.817 32.500 -0.140 0.000 1.090 56 K HN 0.442 nan 8.250 nan 0.000 0.450 57 F N 0.546 120.529 119.950 0.055 0.000 2.671 57 F HA 0.312 4.840 4.527 0.001 0.000 0.373 57 F C 1.054 176.941 175.800 0.144 0.000 1.122 57 F CA -1.044 57.049 58.000 0.155 0.000 1.082 57 F CB 0.720 39.928 39.000 0.347 0.000 1.399 57 F HN 0.417 nan 8.300 nan 0.000 0.509 58 E N -0.397 120.026 120.200 0.372 0.000 2.435 58 E HA 0.100 4.451 4.350 0.002 0.000 0.254 58 E C -0.556 176.177 176.600 0.222 0.000 1.289 58 E CA -0.143 56.393 56.400 0.227 0.000 0.983 58 E CB 0.042 29.852 29.700 0.183 0.000 1.010 58 E HN 0.494 nan 8.360 nan 0.000 0.509 59 Q N -0.227 119.655 119.800 0.137 0.000 2.494 59 Q HA -0.269 4.072 4.340 0.002 0.000 0.266 59 Q C -0.815 175.234 176.000 0.081 0.000 1.053 59 Q CA 0.702 56.559 55.803 0.090 0.000 1.029 59 Q CB -1.365 27.420 28.738 0.079 0.000 1.423 59 Q HN 0.508 nan 8.270 nan 0.000 0.516 60 R N -1.695 118.866 120.500 0.101 0.000 3.333 60 R HA -0.205 4.136 4.340 0.002 0.000 0.256 60 R C -0.760 175.616 176.300 0.126 0.000 1.010 60 R CA 1.160 57.312 56.100 0.088 0.000 0.680 60 R CB -1.927 28.407 30.300 0.056 0.000 1.102 60 R HN 0.335 nan 8.270 nan 0.000 0.440 61 F N 1.531 121.477 119.950 -0.007 0.000 2.520 61 F HA 0.544 5.072 4.527 0.001 0.000 0.322 61 F C -0.246 175.663 175.800 0.182 0.000 1.103 61 F CA -0.987 56.990 58.000 -0.038 0.000 0.926 61 F CB 1.190 40.013 39.000 -0.294 0.000 1.154 61 F HN 0.047 nan 8.300 nan 0.000 0.453 62 K N 4.774 124.742 120.400 -0.720 0.000 2.482 62 K HA 0.985 5.307 4.320 0.002 0.000 0.257 62 K C -2.143 174.147 176.600 -0.518 0.000 0.969 62 K CA -1.113 54.908 56.287 -0.442 0.000 0.842 62 K CB 2.250 34.645 32.500 -0.175 0.000 1.359 62 K HN 0.858 nan 8.250 nan 0.000 0.441 63 A N 1.352 124.103 122.820 -0.116 0.000 2.612 63 A HA 0.545 4.866 4.320 0.002 0.000 0.293 63 A C -1.922 175.619 177.584 -0.071 0.000 1.075 63 A CA -0.877 51.177 52.037 0.028 0.000 0.680 63 A CB 0.969 20.034 19.000 0.107 0.000 1.279 63 A HN 0.817 nan 8.150 nan 0.000 0.411 64 H N -0.373 118.559 119.070 -0.230 0.000 2.463 64 H HA 0.763 5.320 4.556 0.002 0.000 0.332 64 H C -1.080 173.985 175.328 -0.438 0.000 1.127 64 H CA 0.049 56.005 56.048 -0.154 0.000 1.238 64 H CB 0.899 30.605 29.762 -0.093 0.000 1.478 64 H HN 0.495 nan 8.280 nan 0.000 0.499 65 F N -0.382 119.672 119.950 0.173 0.000 2.650 65 F HA 0.513 5.041 4.527 0.001 0.000 0.320 65 F C 0.335 176.192 175.800 0.095 0.000 1.091 65 F CA -1.135 56.943 58.000 0.129 0.000 0.962 65 F CB 1.425 40.495 39.000 0.116 0.000 1.363 65 F HN 0.247 nan 8.300 nan 0.000 0.482 66 R N 1.028 121.698 120.500 0.284 0.000 2.500 66 R HA 0.298 4.639 4.340 0.002 0.000 0.275 66 R C -1.872 174.524 176.300 0.161 0.000 1.051 66 R CA -1.443 54.760 56.100 0.170 0.000 1.088 66 R CB 0.693 31.069 30.300 0.126 0.000 1.063 66 R HN 0.249 nan 8.270 nan 0.000 0.511 67 P HA -0.187 nan 4.420 nan 0.000 0.218 67 P C 0.039 177.374 177.300 0.059 0.000 1.148 67 P CA 1.422 64.565 63.100 0.072 0.000 0.822 67 P CB 0.131 31.862 31.700 0.051 0.000 0.784 68 D N -1.027 119.412 120.400 0.065 0.000 2.363 68 D HA -0.117 4.524 4.640 0.002 0.000 0.220 68 D C 1.245 177.581 176.300 0.060 0.000 0.994 68 D CA 0.625 54.657 54.000 0.052 0.000 0.890 68 D CB -0.796 40.033 40.800 0.047 0.000 0.906 68 D HN 0.259 nan 8.370 nan 0.000 0.530 69 E N 0.109 120.367 120.200 0.097 0.000 2.478 69 E HA 0.074 4.426 4.350 0.002 0.000 0.194 69 E C 0.408 177.027 176.600 0.031 0.000 1.045 69 E CA 0.088 56.558 56.400 0.117 0.000 0.868 69 E CB 0.675 30.535 29.700 0.267 0.000 0.885 69 E HN 0.373 nan 8.360 nan 0.000 0.505 70 V N -2.317 117.582 119.914 -0.025 0.000 3.001 70 V HA 0.618 4.739 4.120 0.002 0.000 0.314 70 V C -0.342 175.717 176.094 -0.059 0.000 1.099 70 V CA -0.831 61.404 62.300 -0.109 0.000 0.989 70 V CB 2.138 33.821 31.823 -0.232 0.000 1.040 70 V HN -0.205 nan 8.190 nan 0.000 0.434 71 T N 3.568 118.084 114.554 -0.063 0.000 2.848 71 T HA 0.556 4.908 4.350 0.002 0.000 0.285 71 T C -0.630 174.043 174.700 -0.045 0.000 0.995 71 T CA -0.333 61.743 62.100 -0.040 0.000 0.970 71 T CB 1.455 70.308 68.868 -0.025 0.000 0.976 71 T HN 0.938 nan 8.240 nan 0.000 0.441 72 L N 4.335 125.537 121.223 -0.036 0.000 2.499 72 L HA 0.358 4.699 4.340 0.002 0.000 0.273 72 L C -0.409 176.443 176.870 -0.030 0.000 1.195 72 L CA 0.589 55.408 54.840 -0.036 0.000 0.882 72 L CB -0.245 41.798 42.059 -0.027 0.000 1.133 72 L HN 0.579 nan 8.230 nan 0.000 0.483 73 I N 0.000 120.551 120.570 -0.032 0.000 2.984 73 I HA 0.000 4.171 4.170 0.002 0.000 0.288 73 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 73 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494