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 2hip_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPRAEDGHAH DYVNEAADAS GHPRYQEGQL CENCAFWGEA VQDGWGRCTH DATA SEQUENCE PDFDEVLVKA EGWCSVYAPA S 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 E HA 0.000 nan 4.350 nan 0.000 0.000 1 E C 0.000 176.555 176.600 -0.076 0.000 0.000 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.000 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.000 2 P HA 0.283 nan 4.420 nan 0.000 0.277 2 P C -0.700 176.533 177.300 -0.111 0.000 1.240 2 P CA -0.412 62.629 63.100 -0.099 0.000 0.798 2 P CB 0.603 32.264 31.700 -0.065 0.000 0.979 3 R N 0.543 120.941 120.500 -0.170 0.000 2.641 3 R HA 0.518 4.859 4.340 0.002 0.000 0.269 3 R C 0.107 176.404 176.300 -0.005 0.000 1.074 3 R CA -0.410 55.600 56.100 -0.149 0.000 1.133 3 R CB 0.492 30.549 30.300 -0.405 0.000 1.029 3 R HN 0.547 nan 8.270 nan 0.000 0.488 4 A N 2.670 125.559 122.820 0.114 0.000 2.289 4 A HA 0.196 4.518 4.320 0.002 0.000 0.298 4 A C -0.297 177.400 177.584 0.189 0.000 1.208 4 A CA -0.608 51.407 52.037 -0.037 0.000 0.845 4 A CB 0.338 19.127 19.000 -0.351 0.000 1.125 4 A HN 0.725 nan 8.150 nan 0.000 0.517 5 E N 1.686 121.993 120.200 0.179 0.000 2.345 5 E HA 0.217 4.568 4.350 0.002 0.000 0.259 5 E C -0.978 175.865 176.600 0.406 0.000 1.117 5 E CA -0.818 55.741 56.400 0.266 0.000 0.913 5 E CB 0.542 30.352 29.700 0.184 0.000 1.057 5 E HN 0.593 nan 8.360 nan 0.000 0.432 6 D N 0.286 120.901 120.400 0.359 0.000 2.458 6 D HA 0.194 4.835 4.640 0.002 0.000 0.243 6 D C 0.975 177.452 176.300 0.296 0.000 1.146 6 D CA 1.436 55.643 54.000 0.344 0.000 0.877 6 D CB 0.702 41.599 40.800 0.162 0.000 1.176 6 D HN 0.716 nan 8.370 nan 0.000 0.461 7 G N 1.954 110.957 108.800 0.338 0.000 2.157 7 G HA2 -0.391 3.570 3.960 0.002 0.000 0.248 7 G HA3 -0.391 3.570 3.960 0.002 0.000 0.248 7 G C 1.038 176.047 174.900 0.182 0.000 0.979 7 G CA 0.804 46.037 45.100 0.221 0.000 0.650 7 G HN 0.709 nan 8.290 nan 0.000 0.529 8 H N 0.586 119.750 119.070 0.157 0.000 2.321 8 H HA 0.284 4.841 4.556 0.002 0.000 0.295 8 H C 1.338 176.578 175.328 -0.147 0.000 1.102 8 H CA 3.505 59.550 56.048 -0.004 0.000 1.266 8 H CB 0.045 29.779 29.762 -0.046 0.000 1.363 8 H HN 1.485 nan 8.280 nan 0.000 0.492 9 A N -1.945 120.814 122.820 -0.102 0.000 2.605 9 A HA 0.376 4.697 4.320 0.002 0.000 0.294 9 A C -0.981 176.559 177.584 -0.074 0.000 1.062 9 A CA -0.131 51.663 52.037 -0.406 0.000 0.682 9 A CB 0.491 18.941 19.000 -0.917 0.000 1.278 9 A HN 0.624 nan 8.150 nan 0.000 0.410 10 H N 1.669 120.721 119.070 -0.031 0.000 2.626 10 H HA -0.160 4.397 4.556 0.002 0.000 0.317 10 H C -0.410 174.974 175.328 0.094 0.000 1.140 10 H CA 1.385 57.456 56.048 0.038 0.000 1.134 10 H CB -1.427 28.347 29.762 0.021 0.000 1.486 10 H HN 0.924 nan 8.280 nan 0.000 0.417 11 D N -2.684 117.825 120.400 0.182 0.000 2.870 11 D HA -0.254 4.388 4.640 0.002 0.000 0.228 11 D C 0.142 176.592 176.300 0.249 0.000 1.147 11 D CA 0.869 54.983 54.000 0.190 0.000 0.757 11 D CB -1.561 39.325 40.800 0.144 0.000 1.091 11 D HN 0.608 nan 8.370 nan 0.000 0.429 12 Y N 1.083 121.509 120.300 0.209 0.000 2.620 12 Y HA 0.197 4.748 4.550 0.002 0.000 0.330 12 Y C 0.413 176.421 175.900 0.179 0.000 1.186 12 Y CA 0.008 58.250 58.100 0.236 0.000 1.467 12 Y CB 0.642 39.320 38.460 0.364 0.000 1.262 12 Y HN -0.006 nan 8.280 nan 0.000 0.550 13 V N 3.649 123.107 119.914 -0.760 0.000 2.709 13 V HA 0.383 4.505 4.120 0.002 0.000 0.308 13 V C 0.016 175.600 176.094 -0.850 0.000 1.062 13 V CA -1.133 60.840 62.300 -0.544 0.000 0.901 13 V CB 2.040 33.704 31.823 -0.266 0.000 1.003 13 V HN 0.859 nan 8.190 nan 0.000 0.425 14 N N 1.489 119.944 118.700 -0.409 0.000 2.494 14 N HA 0.000 4.741 4.740 0.002 0.000 0.182 14 N C 0.197 175.590 175.510 -0.195 0.000 1.076 14 N CA 0.783 53.705 53.050 -0.213 0.000 0.908 14 N CB 0.544 39.066 38.487 0.059 0.000 0.967 14 N HN 0.940 nan 8.380 nan 0.000 0.449 15 E N 0.184 120.273 120.200 -0.185 0.000 2.267 15 E HA 0.477 4.828 4.350 0.002 0.000 0.248 15 E C 0.372 176.860 176.600 -0.187 0.000 0.899 15 E CA -0.507 55.802 56.400 -0.151 0.000 0.764 15 E CB 0.894 30.529 29.700 -0.108 0.000 1.227 15 E HN 0.062 nan 8.360 nan 0.000 0.421 16 A N 4.926 127.645 122.820 -0.169 0.000 1.893 16 A HA -0.338 3.983 4.320 0.002 0.000 0.222 16 A C 2.258 179.589 177.584 -0.421 0.000 1.309 16 A CA 3.053 54.972 52.037 -0.196 0.000 0.681 16 A CB -1.395 17.571 19.000 -0.056 0.000 0.842 16 A HN 0.972 nan 8.150 nan 0.000 0.468 17 A N -0.684 121.969 122.820 -0.278 0.000 1.940 17 A HA -0.335 3.986 4.320 0.002 0.000 0.221 17 A C 1.699 179.050 177.584 -0.388 0.000 1.190 17 A CA 2.388 54.248 52.037 -0.295 0.000 0.647 17 A CB -1.008 17.902 19.000 -0.150 0.000 0.821 17 A HN 0.578 nan 8.150 nan 0.000 0.457 18 D N -0.307 119.910 120.400 -0.304 0.000 2.239 18 D HA -0.102 4.539 4.640 0.002 0.000 0.202 18 D C 1.753 177.855 176.300 -0.330 0.000 0.993 18 D CA 1.443 55.294 54.000 -0.249 0.000 0.874 18 D CB -0.279 40.414 40.800 -0.179 0.000 0.922 18 D HN 0.530 nan 8.370 nan 0.000 0.464 19 A N -0.186 122.289 122.820 -0.574 0.000 2.278 19 A HA 0.073 4.394 4.320 0.002 0.000 0.212 19 A C 2.060 179.139 177.584 -0.842 0.000 1.213 19 A CA 0.215 51.833 52.037 -0.699 0.000 0.840 19 A CB -0.119 18.272 19.000 -1.016 0.000 0.866 19 A HN 0.026 nan 8.150 nan 0.000 0.489 20 S N -0.267 115.006 115.700 -0.712 0.000 2.461 20 S HA -0.154 4.317 4.470 0.002 0.000 0.246 20 S C 1.761 176.269 174.600 -0.153 0.000 1.007 20 S CA 1.492 59.466 58.200 -0.377 0.000 0.976 20 S CB -0.214 62.871 63.200 -0.191 0.000 0.763 20 S HN 0.778 nan 8.310 nan 0.000 0.508 21 G N -1.149 107.560 108.800 -0.152 0.000 2.939 21 G HA2 0.037 3.998 3.960 0.002 0.000 0.210 21 G HA3 0.037 3.998 3.960 0.002 0.000 0.210 21 G C 0.330 175.230 174.900 0.001 0.000 1.160 21 G CA -0.222 44.847 45.100 -0.052 0.000 0.770 21 G HN 0.511 nan 8.290 nan 0.000 0.543 22 H N 1.101 120.120 119.070 -0.086 0.000 2.580 22 H HA 0.175 4.732 4.556 0.002 0.000 0.322 22 H C -1.339 174.034 175.328 0.074 0.000 1.082 22 H CA -1.481 54.580 56.048 0.022 0.000 1.383 22 H CB 2.509 32.305 29.762 0.057 0.000 1.450 22 H HN -0.038 nan 8.280 nan 0.000 0.505 23 P HA -0.075 nan 4.420 nan 0.000 0.220 23 P C 1.181 178.578 177.300 0.162 0.000 1.148 23 P CA 1.083 64.172 63.100 -0.019 0.000 0.803 23 P CB 0.284 31.916 31.700 -0.113 0.000 0.782 24 R N -2.661 118.104 120.500 0.443 0.000 2.280 24 R HA 0.084 4.425 4.340 0.002 0.000 0.195 24 R C 0.696 177.357 176.300 0.602 0.000 0.935 24 R CA -0.203 56.234 56.100 0.562 0.000 1.033 24 R CB -0.343 30.391 30.300 0.723 0.000 0.964 24 R HN 0.161 nan 8.270 nan 0.000 0.489 25 Y N 0.936 121.374 120.300 0.229 0.000 2.336 25 Y HA 0.193 4.744 4.550 0.002 0.000 0.331 25 Y C -0.458 175.343 175.900 -0.164 0.000 1.211 25 Y CA 0.089 58.000 58.100 -0.316 0.000 1.346 25 Y CB 0.672 38.580 38.460 -0.919 0.000 1.271 25 Y HN -0.075 nan 8.280 nan 0.000 0.538 26 Q N 3.566 122.685 119.800 -1.136 0.000 2.309 26 Q HA 0.157 4.499 4.340 0.002 0.000 0.273 26 Q C -1.343 173.977 176.000 -1.133 0.000 1.040 26 Q CA -1.061 54.257 55.803 -0.810 0.000 0.834 26 Q CB 1.932 30.472 28.738 -0.329 0.000 1.345 26 Q HN 0.664 nan 8.270 nan 0.000 0.414 27 E N 0.240 120.017 120.200 -0.705 0.000 2.558 27 E HA 0.094 4.445 4.350 0.002 0.000 0.255 27 E C 0.765 177.175 176.600 -0.316 0.000 0.968 27 E CA 1.808 57.945 56.400 -0.439 0.000 0.939 27 E CB 0.660 30.238 29.700 -0.202 0.000 0.921 27 E HN 0.921 nan 8.360 nan 0.000 0.477 28 G N 3.790 112.443 108.800 -0.244 0.000 2.213 28 G HA2 -0.275 3.686 3.960 0.002 0.000 0.226 28 G HA3 -0.275 3.686 3.960 0.002 0.000 0.226 28 G C 0.327 175.127 174.900 -0.168 0.000 0.992 28 G CA 0.001 45.006 45.100 -0.160 0.000 0.632 28 G HN 0.499 nan 8.290 nan 0.000 0.511 29 Q N 0.305 119.933 119.800 -0.288 0.000 2.295 29 Q HA 0.620 4.961 4.340 0.002 0.000 0.259 29 Q C -0.683 175.200 176.000 -0.196 0.000 0.976 29 Q CA 0.021 55.593 55.803 -0.385 0.000 0.923 29 Q CB 0.921 29.332 28.738 -0.544 0.000 1.185 29 Q HN 0.254 nan 8.270 nan 0.000 0.410 30 L N 1.313 122.434 121.223 -0.171 0.000 2.469 30 L HA 0.253 4.594 4.340 0.002 0.000 0.256 30 L C 0.397 177.267 176.870 0.000 0.000 1.006 30 L CA -0.437 54.370 54.840 -0.055 0.000 0.832 30 L CB 1.573 43.563 42.059 -0.116 0.000 1.421 30 L HN 0.766 nan 8.230 nan 0.000 0.410 31 C N -0.146 119.110 119.300 -0.073 0.000 2.403 31 C HA -0.140 4.322 4.460 0.002 0.000 0.277 31 C C 2.270 176.973 174.990 -0.479 0.000 1.248 31 C CA 1.260 60.216 59.018 -0.103 0.000 1.762 31 C CB -0.704 26.985 27.740 -0.084 0.000 2.014 31 C HN 0.917 nan 8.230 nan 0.000 0.486 32 E N 1.937 121.615 120.200 -0.870 0.000 2.409 32 E HA -0.176 4.175 4.350 0.002 0.000 0.198 32 E C 0.806 177.036 176.600 -0.617 0.000 1.024 32 E CA 1.531 57.117 56.400 -1.357 0.000 0.861 32 E CB -0.412 28.645 29.700 -1.073 0.000 0.788 32 E HN 0.860 nan 8.360 nan 0.000 0.521 33 N N 0.195 118.750 118.700 -0.242 0.000 2.291 33 N HA 0.072 4.813 4.740 0.002 0.000 0.244 33 N C -0.770 174.799 175.510 0.099 0.000 1.216 33 N CA -0.498 52.531 53.050 -0.034 0.000 0.879 33 N CB 0.233 38.725 38.487 0.008 0.000 1.167 33 N HN 0.145 nan 8.380 nan 0.000 0.515 34 C N -0.248 119.102 119.300 0.084 0.000 2.366 34 C HA 0.810 5.271 4.460 0.002 0.000 0.345 34 C C 1.883 176.859 174.990 -0.023 0.000 1.209 34 C CA -0.307 58.699 59.018 -0.021 0.000 2.050 34 C CB 0.405 28.230 27.740 0.141 0.000 2.359 34 C HN 0.560 nan 8.230 nan 0.000 0.527 35 A N 2.806 125.508 122.820 -0.197 0.000 2.015 35 A HA 0.020 4.341 4.320 0.002 0.000 0.219 35 A C 1.371 178.858 177.584 -0.163 0.000 1.163 35 A CA 1.380 53.294 52.037 -0.206 0.000 0.646 35 A CB -0.528 18.257 19.000 -0.359 0.000 0.806 35 A HN 0.883 nan 8.150 nan 0.000 0.448 36 F N -1.550 118.413 119.950 0.021 0.000 2.780 36 F HA 0.071 4.599 4.527 0.002 0.000 0.299 36 F C 1.082 176.961 175.800 0.132 0.000 1.146 36 F CA -0.379 57.661 58.000 0.067 0.000 1.428 36 F CB -0.067 38.975 39.000 0.070 0.000 1.115 36 F HN 0.441 nan 8.300 nan 0.000 0.583 37 W N 1.583 122.944 121.300 0.103 0.000 2.397 37 W HA 0.229 4.890 4.660 0.001 0.000 0.327 37 W C 0.746 177.296 176.519 0.052 0.000 1.421 37 W CA 0.064 57.449 57.345 0.066 0.000 1.288 37 W CB 0.783 30.270 29.460 0.045 0.000 1.312 37 W HN 0.049 nan 8.180 nan 0.000 0.559 38 G N 4.092 112.621 108.800 -0.452 0.000 3.707 38 G HA2 0.204 4.165 3.960 0.002 0.000 0.286 38 G HA3 0.204 4.165 3.960 0.002 0.000 0.286 38 G C -0.258 174.234 174.900 -0.679 0.000 1.112 38 G CA -0.219 44.627 45.100 -0.424 0.000 0.861 38 G HN 0.701 nan 8.290 nan 0.000 0.534 39 E N -2.289 117.083 120.200 -1.379 0.000 8.961 39 E HA -0.114 4.238 4.350 0.002 0.000 0.470 39 E C 0.321 176.483 176.600 -0.730 0.000 1.290 39 E CA 0.145 56.017 56.400 -0.880 0.000 2.247 39 E CB -0.679 28.870 29.700 -0.253 0.000 1.017 39 E HN 0.640 nan 8.360 nan 0.000 0.265 40 A N 1.362 124.092 122.820 -0.150 0.000 2.492 40 A HA 0.316 4.637 4.320 0.002 0.000 0.254 40 A C 0.895 178.471 177.584 -0.013 0.000 1.091 40 A CA 0.057 52.111 52.037 0.029 0.000 0.768 40 A CB 0.675 19.801 19.000 0.211 0.000 1.028 40 A HN 0.376 nan 8.150 nan 0.000 0.498 41 V N 2.345 122.261 119.914 0.002 0.000 2.949 41 V HA 0.056 4.177 4.120 0.002 0.000 0.245 41 V C 0.989 177.111 176.094 0.048 0.000 1.086 41 V CA 1.381 63.684 62.300 0.004 0.000 1.097 41 V CB -0.141 31.677 31.823 -0.008 0.000 0.762 41 V HN 0.872 nan 8.190 nan 0.000 0.470 42 Q N -0.392 119.473 119.800 0.107 0.000 2.605 42 Q HA 0.282 4.623 4.340 0.002 0.000 0.296 42 Q C -1.303 174.822 176.000 0.210 0.000 1.056 42 Q CA -0.663 55.217 55.803 0.130 0.000 0.778 42 Q CB 1.489 30.288 28.738 0.102 0.000 1.497 42 Q HN 0.443 nan 8.270 nan 0.000 0.443 43 D N 0.368 120.890 120.400 0.204 0.000 2.389 43 D HA 0.299 4.940 4.640 0.002 0.000 0.278 43 D C 0.986 177.481 176.300 0.326 0.000 1.398 43 D CA 0.908 55.039 54.000 0.219 0.000 1.090 43 D CB -0.447 40.452 40.800 0.164 0.000 1.108 43 D HN 0.854 nan 8.370 nan 0.000 0.532 44 G N 0.842 109.789 108.800 0.246 0.000 2.195 44 G HA2 -0.252 3.709 3.960 0.002 0.000 0.246 44 G HA3 -0.252 3.709 3.960 0.002 0.000 0.246 44 G C -0.476 174.364 174.900 -0.100 0.000 0.984 44 G CA -0.671 44.483 45.100 0.091 0.000 0.633 44 G HN 0.423 nan 8.290 nan 0.000 0.525 45 W N 0.285 121.695 121.300 0.184 0.000 2.739 45 W HA 0.705 5.366 4.660 0.002 0.000 0.331 45 W C 0.455 177.059 176.519 0.142 0.000 1.049 45 W CA -0.034 57.424 57.345 0.188 0.000 1.234 45 W CB 1.959 31.481 29.460 0.103 0.000 1.404 45 W HN 0.549 nan 8.180 nan 0.000 0.477 46 G N 1.360 110.334 108.800 0.291 0.000 3.022 46 G HA2 0.764 4.725 3.960 0.002 0.000 0.284 46 G HA3 0.764 4.725 3.960 0.002 0.000 0.284 46 G C -1.024 173.765 174.900 -0.185 0.000 1.375 46 G CA -1.296 43.679 45.100 -0.208 0.000 0.902 46 G HN 0.332 nan 8.290 nan 0.000 0.538 47 R N -1.665 118.618 120.500 -0.362 0.000 2.532 47 R HA 0.556 4.898 4.340 0.002 0.000 0.272 47 R C -1.074 175.152 176.300 -0.122 0.000 1.032 47 R CA -0.421 55.575 56.100 -0.172 0.000 1.089 47 R CB 1.573 31.788 30.300 -0.140 0.000 1.098 47 R HN 0.368 nan 8.270 nan 0.000 0.526 48 C N 1.811 121.118 119.300 0.013 0.000 2.340 48 C HA 0.209 4.670 4.460 0.002 0.000 0.323 48 C C 1.813 176.892 174.990 0.148 0.000 1.260 48 C CA -0.371 58.701 59.018 0.090 0.000 1.464 48 C CB 0.610 28.359 27.740 0.015 0.000 2.156 48 C HN 1.003 nan 8.230 nan 0.000 0.476 49 T N 1.315 116.007 114.554 0.229 0.000 3.118 49 T HA -0.058 4.293 4.350 0.002 0.000 0.260 49 T C 0.781 175.627 174.700 0.244 0.000 1.139 49 T CA 0.776 63.021 62.100 0.242 0.000 1.085 49 T CB -0.546 68.465 68.868 0.238 0.000 0.934 49 T HN 0.823 nan 8.240 nan 0.000 0.518 50 H N 2.801 121.875 119.070 0.007 0.000 2.848 50 H HA 0.196 4.753 4.556 0.002 0.000 0.317 50 H C -1.826 173.490 175.328 -0.020 0.000 1.046 50 H CA -1.991 53.864 56.048 -0.323 0.000 1.470 50 H CB 1.795 31.063 29.762 -0.824 0.000 1.483 50 H HN 0.067 nan 8.280 nan 0.000 0.548 51 P HA -0.112 nan 4.420 nan 0.000 0.221 51 P C 0.679 178.071 177.300 0.152 0.000 1.145 51 P CA 0.954 64.056 63.100 0.003 0.000 0.795 51 P CB 0.425 32.060 31.700 -0.109 0.000 0.775 52 D N -2.089 118.583 120.400 0.452 0.000 2.355 52 D HA 0.033 4.674 4.640 0.002 0.000 0.218 52 D C 0.409 176.567 176.300 -0.237 0.000 1.004 52 D CA 0.612 54.648 54.000 0.060 0.000 0.880 52 D CB -0.237 40.568 40.800 0.007 0.000 0.911 52 D HN 0.205 nan 8.370 nan 0.000 0.528 53 F N 0.361 120.425 119.950 0.189 0.000 2.805 53 F HA 0.105 4.633 4.527 0.002 0.000 0.317 53 F C 1.438 177.270 175.800 0.053 0.000 1.146 53 F CA -0.641 57.425 58.000 0.111 0.000 1.265 53 F CB 0.532 39.544 39.000 0.019 0.000 0.992 53 F HN -0.174 nan 8.300 nan 0.000 0.511 54 D N -0.205 120.303 120.400 0.180 0.000 2.355 54 D HA -0.089 4.552 4.640 0.002 0.000 0.218 54 D C 1.157 177.497 176.300 0.067 0.000 1.004 54 D CA 0.960 55.026 54.000 0.110 0.000 0.880 54 D CB 0.269 41.116 40.800 0.079 0.000 0.911 54 D HN 0.243 nan 8.370 nan 0.000 0.528 55 E N 0.285 120.523 120.200 0.064 0.000 2.431 55 E HA 0.088 4.439 4.350 0.002 0.000 0.200 55 E C 1.166 177.765 176.600 -0.002 0.000 0.995 55 E CA 0.097 56.516 56.400 0.030 0.000 0.915 55 E CB 1.425 31.149 29.700 0.040 0.000 0.930 55 E HN 0.362 nan 8.360 nan 0.000 0.496 56 V N -1.151 118.743 119.914 -0.033 0.000 3.267 56 V HA 0.502 4.623 4.120 0.002 0.000 0.317 56 V C -0.065 176.020 176.094 -0.016 0.000 1.131 56 V CA -1.098 61.156 62.300 -0.078 0.000 1.031 56 V CB 1.362 33.026 31.823 -0.265 0.000 1.159 56 V HN -0.155 nan 8.190 nan 0.000 0.454 57 L N 1.720 122.954 121.223 0.018 0.000 2.334 57 L HA 0.776 5.117 4.340 0.002 0.000 0.275 57 L C 0.063 177.074 176.870 0.234 0.000 1.036 57 L CA -0.118 54.806 54.840 0.139 0.000 0.807 57 L CB 1.577 43.752 42.059 0.192 0.000 1.231 57 L HN 0.921 nan 8.230 nan 0.000 0.438 58 V N 0.300 120.377 119.914 0.272 0.000 3.019 58 V HA 0.722 4.843 4.120 0.002 0.000 0.317 58 V C -0.578 175.683 176.094 0.279 0.000 1.094 58 V CA -1.115 61.327 62.300 0.237 0.000 1.000 58 V CB 1.827 33.702 31.823 0.087 0.000 1.060 58 V HN 0.729 nan 8.190 nan 0.000 0.443 59 K N 2.029 122.448 120.400 0.031 0.000 2.213 59 K HA 0.761 5.082 4.320 0.002 0.000 0.270 59 K C 1.015 177.473 176.600 -0.237 0.000 1.002 59 K CA 0.263 56.270 56.287 -0.467 0.000 0.868 59 K CB 1.392 33.375 32.500 -0.861 0.000 1.093 59 K HN 1.034 nan 8.250 nan 0.000 0.454 60 A N 3.820 126.490 122.820 -0.250 0.000 1.985 60 A HA -0.232 4.090 4.320 0.002 0.000 0.223 60 A C 0.970 178.358 177.584 -0.326 0.000 1.189 60 A CA 2.167 53.984 52.037 -0.367 0.000 0.658 60 A CB -0.564 18.287 19.000 -0.248 0.000 0.820 60 A HN 0.876 nan 8.150 nan 0.000 0.464 61 E N -0.236 119.809 120.200 -0.259 0.000 2.444 61 E HA 0.342 4.693 4.350 0.002 0.000 0.191 61 E C 0.999 177.504 176.600 -0.159 0.000 1.041 61 E CA 0.344 56.630 56.400 -0.190 0.000 0.883 61 E CB -0.071 29.535 29.700 -0.157 0.000 1.024 61 E HN 0.553 nan 8.360 nan 0.000 0.470 62 G N 0.172 108.878 108.800 -0.156 0.000 2.535 62 G HA2 0.337 4.298 3.960 0.002 0.000 0.282 62 G HA3 0.337 4.298 3.960 0.002 0.000 0.282 62 G C -1.197 173.692 174.900 -0.019 0.000 1.350 62 G CA -0.478 44.527 45.100 -0.158 0.000 1.039 62 G HN 0.236 nan 8.290 nan 0.000 0.509 63 W N -1.029 120.087 121.300 -0.307 0.000 3.818 63 W HA 0.428 5.089 4.660 0.002 0.000 0.283 63 W C -0.762 175.692 176.519 -0.109 0.000 1.265 63 W CA -1.311 55.936 57.345 -0.164 0.000 1.226 63 W CB 0.764 30.134 29.460 -0.151 0.000 1.281 63 W HN 0.786 nan 8.180 nan 0.000 0.539 64 C N 3.553 122.534 119.300 -0.533 0.000 2.712 64 C HA 0.676 5.137 4.460 0.002 0.000 0.308 64 C C 1.491 175.804 174.990 -1.129 0.000 1.201 64 C CA 0.026 58.792 59.018 -0.420 0.000 1.554 64 C CB 1.406 29.116 27.740 -0.050 0.000 2.117 64 C HN 1.039 nan 8.230 nan 0.000 0.480 65 S N 1.499 116.762 115.700 -0.729 0.000 2.465 65 S HA -0.167 4.305 4.470 0.002 0.000 0.241 65 S C 0.933 175.319 174.600 -0.356 0.000 1.000 65 S CA 1.541 59.352 58.200 -0.648 0.000 0.964 65 S CB -0.889 62.162 63.200 -0.250 0.000 0.763 65 S HN 2.021 nan 8.310 nan 0.000 0.512 66 V N -1.471 118.223 119.914 -0.367 0.000 3.110 66 V HA 0.453 4.575 4.120 0.002 0.000 0.368 66 V C 0.191 176.217 176.094 -0.115 0.000 1.332 66 V CA -1.284 60.862 62.300 -0.257 0.000 1.287 66 V CB -1.919 29.609 31.823 -0.491 0.000 1.277 66 V HN 0.410 nan 8.190 nan 0.000 0.502 67 Y N 1.797 121.892 120.300 -0.340 0.000 2.480 67 Y HA 0.516 5.067 4.550 0.002 0.000 0.338 67 Y C 0.351 176.238 175.900 -0.021 0.000 1.220 67 Y CA 0.141 58.106 58.100 -0.226 0.000 1.430 67 Y CB 0.779 38.990 38.460 -0.415 0.000 1.311 67 Y HN 0.514 nan 8.280 nan 0.000 0.575 68 A N 7.759 130.139 122.820 -0.733 0.000 2.427 68 A HA 0.609 4.930 4.320 0.002 0.000 0.298 68 A C -3.014 174.057 177.584 -0.855 0.000 1.036 68 A CA -1.890 49.804 52.037 -0.572 0.000 0.701 68 A CB 1.180 19.996 19.000 -0.307 0.000 1.250 68 A HN 0.542 nan 8.150 nan 0.000 0.412 69 P HA 0.524 nan 4.420 nan 0.000 0.275 69 P C -0.280 176.887 177.300 -0.222 0.000 1.228 69 P CA 0.057 62.957 63.100 -0.332 0.000 0.786 69 P CB 1.524 33.179 31.700 -0.075 0.000 0.927 70 A N 1.557 124.290 122.820 -0.145 0.000 2.532 70 A HA 0.673 4.995 4.320 0.002 0.000 0.290 70 A C -0.062 177.502 177.584 -0.033 0.000 1.143 70 A CA -0.483 51.499 52.037 -0.090 0.000 0.728 70 A CB 1.151 20.099 19.000 -0.087 0.000 1.317 70 A HN 0.396 nan 8.150 nan 0.000 0.414 71 S N 0.000 115.685 115.700 -0.025 0.000 0.000 71 S HA 0.000 4.471 4.470 0.002 0.000 0.000 71 S CA 0.000 58.195 58.200 -0.009 0.000 0.000 71 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 71 S HN 0.000 nan 8.310 nan 0.000 0.000