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_B 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 0.000 176.514 176.600 -0.143 0.000 0.000 1 E CA 0.000 56.345 56.400 -0.092 0.000 0.000 1 E CB 0.000 29.655 29.700 -0.075 0.000 0.000 2 P HA 0.199 nan 4.420 nan 0.000 0.269 2 P C -0.741 176.406 177.300 -0.255 0.000 1.209 2 P CA -0.341 62.651 63.100 -0.180 0.000 0.776 2 P CB 0.507 32.132 31.700 -0.124 0.000 0.876 3 R N 0.883 121.156 120.500 -0.378 0.000 2.594 3 R HA 0.482 4.814 4.340 -0.014 0.000 0.272 3 R C 0.421 176.587 176.300 -0.223 0.000 1.074 3 R CA -0.171 55.603 56.100 -0.543 0.000 1.105 3 R CB 0.091 29.746 30.300 -1.074 0.000 1.008 3 R HN 0.568 nan 8.270 nan 0.000 0.472 4 A N 1.998 124.787 122.820 -0.051 0.000 2.407 4 A HA 0.167 4.479 4.320 -0.014 0.000 0.248 4 A C -0.303 177.408 177.584 0.211 0.000 1.082 4 A CA -0.117 51.886 52.037 -0.057 0.000 0.785 4 A CB 0.345 19.175 19.000 -0.283 0.000 1.020 4 A HN 0.622 nan 8.150 nan 0.000 0.489 5 E N 1.021 121.336 120.200 0.191 0.000 2.191 5 E HA 0.314 4.655 4.350 -0.014 0.000 0.278 5 E C -0.809 176.026 176.600 0.392 0.000 0.972 5 E CA -0.424 56.133 56.400 0.262 0.000 0.804 5 E CB 0.752 30.556 29.700 0.174 0.000 1.110 5 E HN 0.609 nan 8.360 nan 0.000 0.394 6 D N 2.451 123.054 120.400 0.338 0.000 2.629 6 D HA 0.094 4.726 4.640 -0.014 0.000 0.228 6 D C 1.047 177.528 176.300 0.301 0.000 1.127 6 D CA 1.920 56.102 54.000 0.303 0.000 0.855 6 D CB 0.624 41.514 40.800 0.150 0.000 1.180 6 D HN 0.748 nan 8.370 nan 0.000 0.484 7 G N 1.728 110.730 108.800 0.337 0.000 2.179 7 G HA2 -0.376 3.576 3.960 -0.014 0.000 0.260 7 G HA3 -0.376 3.576 3.960 -0.014 0.000 0.260 7 G C 1.085 176.118 174.900 0.221 0.000 0.977 7 G CA 0.725 45.970 45.100 0.242 0.000 0.641 7 G HN 0.788 nan 8.290 nan 0.000 0.533 8 H N 0.487 119.696 119.070 0.232 0.000 2.255 8 H HA 0.105 4.653 4.556 -0.014 0.000 0.290 8 H C 1.240 176.537 175.328 -0.052 0.000 1.087 8 H CA 2.688 58.788 56.048 0.088 0.000 1.213 8 H CB 0.082 29.885 29.762 0.068 0.000 1.349 8 H HN 1.267 nan 8.280 nan 0.000 0.487 9 A N -1.020 121.719 122.820 -0.134 0.000 2.549 9 A HA 0.391 4.702 4.320 -0.014 0.000 0.297 9 A C -0.776 176.758 177.584 -0.083 0.000 1.061 9 A CA -0.132 51.640 52.037 -0.442 0.000 0.690 9 A CB 0.808 19.235 19.000 -0.954 0.000 1.287 9 A HN 0.708 nan 8.150 nan 0.000 0.402 10 H N 1.430 120.480 119.070 -0.034 0.000 2.655 10 H HA -0.159 4.388 4.556 -0.015 0.000 0.313 10 H C -0.380 175.027 175.328 0.132 0.000 1.141 10 H CA 1.391 57.468 56.048 0.047 0.000 1.138 10 H CB -1.254 28.518 29.762 0.016 0.000 1.446 10 H HN 0.927 nan 8.280 nan 0.000 0.415 11 D N -2.547 117.980 120.400 0.211 0.000 2.945 11 D HA -0.242 4.389 4.640 -0.014 0.000 0.225 11 D C 0.240 176.720 176.300 0.300 0.000 1.158 11 D CA 1.050 55.196 54.000 0.242 0.000 0.805 11 D CB -1.713 39.246 40.800 0.265 0.000 1.098 11 D HN 0.662 nan 8.370 nan 0.000 0.426 12 Y N 0.327 120.777 120.300 0.251 0.000 2.702 12 Y HA 0.204 4.746 4.550 -0.013 0.000 0.336 12 Y C -0.027 176.013 175.900 0.233 0.000 1.235 12 Y CA 0.404 58.677 58.100 0.288 0.000 1.492 12 Y CB 0.634 39.359 38.460 0.441 0.000 1.308 12 Y HN -0.077 nan 8.280 nan 0.000 0.589 13 V N 6.913 126.383 119.914 -0.740 0.000 2.760 13 V HA 0.199 4.311 4.120 -0.014 0.000 0.309 13 V C -0.051 175.561 176.094 -0.805 0.000 1.077 13 V CA -0.920 61.066 62.300 -0.525 0.000 0.910 13 V CB 2.053 33.769 31.823 -0.179 0.000 1.008 13 V HN 0.934 nan 8.190 nan 0.000 0.424 14 N N 2.644 121.115 118.700 -0.382 0.000 2.463 14 N HA 0.026 4.757 4.740 -0.014 0.000 0.181 14 N C 0.266 175.686 175.510 -0.150 0.000 1.078 14 N CA 0.395 53.346 53.050 -0.166 0.000 0.902 14 N CB 0.537 39.061 38.487 0.062 0.000 0.970 14 N HN 0.756 nan 8.380 nan 0.000 0.451 15 E N 0.036 120.145 120.200 -0.152 0.000 2.518 15 E HA 0.476 4.817 4.350 -0.014 0.000 0.240 15 E C 0.409 176.917 176.600 -0.153 0.000 0.996 15 E CA -0.433 55.890 56.400 -0.128 0.000 0.768 15 E CB 0.649 30.289 29.700 -0.100 0.000 1.329 15 E HN 0.047 nan 8.360 nan 0.000 0.408 16 A N 4.105 126.849 122.820 -0.126 0.000 1.954 16 A HA -0.302 4.010 4.320 -0.014 0.000 0.222 16 A C 2.232 179.607 177.584 -0.348 0.000 1.199 16 A CA 2.332 54.284 52.037 -0.142 0.000 0.657 16 A CB -0.918 18.078 19.000 -0.007 0.000 0.823 16 A HN 0.807 nan 8.150 nan 0.000 0.463 17 A N -0.668 122.004 122.820 -0.248 0.000 2.084 17 A HA -0.221 4.090 4.320 -0.014 0.000 0.221 17 A C 1.664 179.032 177.584 -0.359 0.000 1.161 17 A CA 2.111 53.974 52.037 -0.289 0.000 0.653 17 A CB -0.708 18.196 19.000 -0.159 0.000 0.802 17 A HN 0.581 nan 8.150 nan 0.000 0.457 18 D N -0.668 119.555 120.400 -0.296 0.000 2.269 18 D HA 0.142 4.774 4.640 -0.014 0.000 0.208 18 D C 1.853 177.971 176.300 -0.305 0.000 0.963 18 D CA 0.997 54.853 54.000 -0.239 0.000 0.864 18 D CB -0.046 40.663 40.800 -0.151 0.000 0.936 18 D HN 0.452 nan 8.370 nan 0.000 0.505 19 A N -0.347 122.171 122.820 -0.502 0.000 2.238 19 A HA 0.051 4.362 4.320 -0.014 0.000 0.208 19 A C 2.076 179.171 177.584 -0.815 0.000 1.177 19 A CA 0.279 51.969 52.037 -0.580 0.000 0.804 19 A CB -0.254 18.337 19.000 -0.682 0.000 0.823 19 A HN 0.023 nan 8.150 nan 0.000 0.482 20 S N 0.085 115.258 115.700 -0.878 0.000 2.426 20 S HA -0.244 4.218 4.470 -0.014 0.000 0.259 20 S C 1.723 176.165 174.600 -0.262 0.000 1.096 20 S CA 1.933 59.749 58.200 -0.640 0.000 1.219 20 S CB -0.502 62.483 63.200 -0.358 0.000 1.124 20 S HN 0.831 nan 8.310 nan 0.000 0.436 21 G N 0.823 109.527 108.800 -0.160 0.000 3.374 21 G HA2 0.078 4.030 3.960 -0.014 0.000 0.252 21 G HA3 0.078 4.030 3.960 -0.014 0.000 0.252 21 G C -0.013 174.884 174.900 -0.004 0.000 1.326 21 G CA -0.166 44.899 45.100 -0.059 0.000 1.133 21 G HN 0.527 nan 8.290 nan 0.000 0.528 22 H N 1.044 120.061 119.070 -0.087 0.000 2.504 22 H HA 0.251 4.799 4.556 -0.014 0.000 0.322 22 H C -1.555 173.813 175.328 0.067 0.000 1.055 22 H CA -1.905 54.149 56.048 0.010 0.000 1.231 22 H CB 2.696 32.475 29.762 0.028 0.000 1.417 22 H HN -0.025 nan 8.280 nan 0.000 0.472 23 P HA -0.197 nan 4.420 nan 0.000 0.217 23 P C 1.417 178.841 177.300 0.207 0.000 1.151 23 P CA 1.261 64.390 63.100 0.050 0.000 0.849 23 P CB 0.308 31.982 31.700 -0.045 0.000 0.787 24 R N -2.132 118.652 120.500 0.473 0.000 2.200 24 R HA -0.016 4.315 4.340 -0.014 0.000 0.208 24 R C 0.838 177.398 176.300 0.433 0.000 1.033 24 R CA -0.201 56.196 56.100 0.495 0.000 1.000 24 R CB -0.391 30.298 30.300 0.649 0.000 0.906 24 R HN 0.137 nan 8.270 nan 0.000 0.462 25 Y N 2.018 122.412 120.300 0.157 0.000 2.610 25 Y HA -0.046 4.493 4.550 -0.018 0.000 0.332 25 Y C -0.600 175.183 175.900 -0.195 0.000 1.201 25 Y CA 0.725 58.618 58.100 -0.345 0.000 1.465 25 Y CB 0.426 38.395 38.460 -0.818 0.000 1.283 25 Y HN 0.062 nan 8.280 nan 0.000 0.563 26 Q N 4.051 123.168 119.800 -1.138 0.000 2.397 26 Q HA 0.239 4.571 4.340 -0.014 0.000 0.275 26 Q C -1.028 174.254 176.000 -1.197 0.000 1.090 26 Q CA -1.316 53.990 55.803 -0.829 0.000 0.809 26 Q CB 1.885 30.427 28.738 -0.327 0.000 1.362 26 Q HN 0.596 nan 8.270 nan 0.000 0.431 27 E N 0.315 120.124 120.200 -0.652 0.000 2.415 27 E HA 0.135 4.477 4.350 -0.014 0.000 0.263 27 E C 0.729 177.146 176.600 -0.305 0.000 0.995 27 E CA 1.183 57.353 56.400 -0.382 0.000 0.915 27 E CB 0.833 30.433 29.700 -0.167 0.000 0.951 27 E HN 0.943 nan 8.360 nan 0.000 0.449 28 G N 3.450 112.110 108.800 -0.234 0.000 2.201 28 G HA2 -0.257 3.694 3.960 -0.014 0.000 0.212 28 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.212 28 G C 0.173 174.965 174.900 -0.179 0.000 0.994 28 G CA -0.279 44.725 45.100 -0.160 0.000 0.644 28 G HN 0.463 nan 8.290 nan 0.000 0.508 29 Q N 0.223 119.828 119.800 -0.324 0.000 2.360 29 Q HA 0.740 5.072 4.340 -0.014 0.000 0.254 29 Q C -0.304 175.573 176.000 -0.206 0.000 0.975 29 Q CA -0.098 55.410 55.803 -0.493 0.000 0.912 29 Q CB 1.450 29.735 28.738 -0.754 0.000 1.212 29 Q HN 0.427 nan 8.270 nan 0.000 0.452 30 L N 0.326 121.487 121.223 -0.103 0.000 2.350 30 L HA 0.347 4.679 4.340 -0.014 0.000 0.260 30 L C 0.555 177.506 176.870 0.135 0.000 1.015 30 L CA -0.719 54.140 54.840 0.033 0.000 0.821 30 L CB 1.810 43.835 42.059 -0.056 0.000 1.370 30 L HN 0.752 nan 8.230 nan 0.000 0.416 31 C N -0.456 118.900 119.300 0.093 0.000 2.411 31 C HA -0.123 4.328 4.460 -0.014 0.000 0.279 31 C C 2.395 177.337 174.990 -0.081 0.000 1.288 31 C CA 0.721 59.828 59.018 0.149 0.000 1.764 31 C CB -0.668 27.215 27.740 0.237 0.000 1.974 31 C HN 0.906 nan 8.230 nan 0.000 0.498 32 E N 1.487 121.390 120.200 -0.495 0.000 2.085 32 E HA -0.218 4.123 4.350 -0.014 0.000 0.194 32 E C 1.307 177.616 176.600 -0.485 0.000 0.994 32 E CA 1.636 57.459 56.400 -0.961 0.000 0.801 32 E CB -0.140 29.169 29.700 -0.652 0.000 0.743 32 E HN 0.877 nan 8.360 nan 0.000 0.453 33 N N -0.743 117.881 118.700 -0.126 0.000 2.268 33 N HA 0.006 4.738 4.740 -0.014 0.000 0.204 33 N C -0.274 175.292 175.510 0.093 0.000 1.124 33 N CA -0.201 52.854 53.050 0.009 0.000 0.838 33 N CB -0.103 38.406 38.487 0.036 0.000 0.994 33 N HN -0.041 nan 8.380 nan 0.000 0.489 34 C N -0.044 119.323 119.300 0.112 0.000 2.539 34 C HA 0.685 5.136 4.460 -0.014 0.000 0.392 34 C C 1.842 176.776 174.990 -0.094 0.000 1.269 34 C CA -0.391 58.597 59.018 -0.051 0.000 2.250 34 C CB -0.185 27.641 27.740 0.143 0.000 2.584 34 C HN 0.607 nan 8.230 nan 0.000 0.589 35 A N 3.070 125.693 122.820 -0.328 0.000 2.209 35 A HA 0.110 4.421 4.320 -0.014 0.000 0.212 35 A C 1.084 178.304 177.584 -0.605 0.000 1.158 35 A CA 1.027 52.789 52.037 -0.458 0.000 0.742 35 A CB -0.401 18.216 19.000 -0.638 0.000 0.790 35 A HN 0.857 nan 8.150 nan 0.000 0.472 36 F N -2.202 117.774 119.950 0.044 0.000 2.695 36 F HA 0.167 4.685 4.527 -0.015 0.000 0.303 36 F C 0.794 176.671 175.800 0.129 0.000 1.091 36 F CA -0.951 57.099 58.000 0.083 0.000 1.300 36 F CB 0.028 39.089 39.000 0.103 0.000 1.071 36 F HN 0.445 nan 8.300 nan 0.000 0.578 37 W N 2.407 123.740 121.300 0.055 0.000 2.655 37 W HA 0.204 4.859 4.660 -0.008 0.000 0.333 37 W C 0.914 177.457 176.519 0.039 0.000 1.382 37 W CA 0.163 57.537 57.345 0.048 0.000 1.398 37 W CB 0.515 29.992 29.460 0.029 0.000 1.481 37 W HN 0.226 nan 8.180 nan 0.000 0.526 38 G N 3.954 112.518 108.800 -0.393 0.000 2.547 38 G HA2 -0.125 3.827 3.960 -0.014 0.000 0.214 38 G HA3 -0.125 3.827 3.960 -0.014 0.000 0.214 38 G C -0.129 174.493 174.900 -0.463 0.000 1.254 38 G CA 0.958 45.856 45.100 -0.337 0.000 0.817 38 G HN 0.659 nan 8.290 nan 0.000 0.551 39 E N -1.991 117.778 120.200 -0.719 0.000 2.396 39 E HA 0.563 4.904 4.350 -0.014 0.000 0.280 39 E C -1.082 175.223 176.600 -0.492 0.000 1.065 39 E CA -0.793 55.333 56.400 -0.457 0.000 0.831 39 E CB 0.844 30.428 29.700 -0.194 0.000 1.272 39 E HN 0.386 nan 8.360 nan 0.000 0.443 40 A N 1.124 123.883 122.820 -0.102 0.000 2.351 40 A HA 0.579 4.891 4.320 -0.014 0.000 0.257 40 A C 0.167 177.770 177.584 0.031 0.000 1.087 40 A CA -0.246 51.837 52.037 0.078 0.000 0.798 40 A CB 1.030 20.209 19.000 0.297 0.000 1.033 40 A HN 0.447 nan 8.150 nan 0.000 0.488 41 V N 0.213 120.179 119.914 0.087 0.000 4.535 41 V HA 0.258 4.370 4.120 -0.014 0.000 0.173 41 V C 0.313 176.481 176.094 0.122 0.000 1.036 41 V CA 0.171 62.516 62.300 0.075 0.000 1.412 41 V CB -0.130 31.722 31.823 0.050 0.000 1.991 41 V HN 0.791 nan 8.190 nan 0.000 0.469 42 Q N 0.859 120.770 119.800 0.184 0.000 2.321 42 Q HA 0.255 4.587 4.340 -0.014 0.000 0.270 42 Q C -1.438 174.777 176.000 0.359 0.000 1.032 42 Q CA -0.254 55.672 55.803 0.206 0.000 0.784 42 Q CB 1.716 30.532 28.738 0.130 0.000 1.264 42 Q HN 0.694 nan 8.270 nan 0.000 0.448 43 D N 2.650 123.202 120.400 0.254 0.000 2.704 43 D HA -0.246 4.386 4.640 -0.014 0.000 0.232 43 D C 0.743 177.128 176.300 0.142 0.000 1.183 43 D CA 1.385 55.519 54.000 0.222 0.000 0.647 43 D CB -0.919 40.023 40.800 0.237 0.000 1.013 43 D HN 1.099 nan 8.370 nan 0.000 0.415 44 G N -1.549 107.290 108.800 0.066 0.000 2.213 44 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.236 44 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.236 44 G C 0.041 174.862 174.900 -0.130 0.000 0.991 44 G CA 0.082 45.107 45.100 -0.125 0.000 0.629 44 G HN 0.315 nan 8.290 nan 0.000 0.517 45 W N 0.567 121.972 121.300 0.174 0.000 2.375 45 W HA 0.679 5.335 4.660 -0.007 0.000 0.336 45 W C 0.740 177.372 176.519 0.187 0.000 1.160 45 W CA 0.362 57.818 57.345 0.186 0.000 1.266 45 W CB 1.587 31.107 29.460 0.099 0.000 1.195 45 W HN 0.580 nan 8.180 nan 0.000 0.599 46 G N 0.430 109.454 108.800 0.372 0.000 2.706 46 G HA2 0.687 4.638 3.960 -0.014 0.000 0.307 46 G HA3 0.687 4.638 3.960 -0.014 0.000 0.307 46 G C -1.734 173.054 174.900 -0.186 0.000 1.307 46 G CA -1.331 43.711 45.100 -0.096 0.000 0.790 46 G HN 0.344 nan 8.290 nan 0.000 0.503 47 R N -1.246 118.968 120.500 -0.476 0.000 2.562 47 R HA 0.538 4.870 4.340 -0.014 0.000 0.298 47 R C -1.166 174.953 176.300 -0.302 0.000 0.961 47 R CA -0.450 55.478 56.100 -0.286 0.000 0.881 47 R CB 1.920 32.097 30.300 -0.206 0.000 1.159 47 R HN 0.483 nan 8.270 nan 0.000 0.450 48 C N 3.052 122.304 119.300 -0.080 0.000 2.273 48 C HA 0.215 4.667 4.460 -0.014 0.000 0.328 48 C C 1.967 177.033 174.990 0.125 0.000 1.275 48 C CA -0.349 58.693 59.018 0.040 0.000 1.704 48 C CB 0.161 27.879 27.740 -0.037 0.000 2.326 48 C HN 1.019 nan 8.230 nan 0.000 0.517 49 T N 1.413 116.084 114.554 0.196 0.000 2.995 49 T HA -0.087 4.254 4.350 -0.014 0.000 0.269 49 T C 0.721 175.552 174.700 0.218 0.000 1.091 49 T CA 0.708 62.931 62.100 0.204 0.000 1.128 49 T CB -0.636 68.354 68.868 0.205 0.000 0.891 49 T HN 0.889 nan 8.240 nan 0.000 0.492 50 H N 3.787 122.919 119.070 0.103 0.000 3.167 50 H HA 0.096 4.644 4.556 -0.014 0.000 0.306 50 H C -1.414 173.922 175.328 0.014 0.000 0.965 50 H CA -1.165 54.752 56.048 -0.218 0.000 1.408 50 H CB 0.792 30.239 29.762 -0.525 0.000 1.406 50 H HN 0.013 nan 8.280 nan 0.000 0.576 51 P HA -0.229 nan 4.420 nan 0.000 0.218 51 P C 0.777 178.127 177.300 0.083 0.000 1.147 51 P CA 1.353 64.419 63.100 -0.057 0.000 0.827 51 P CB 0.305 31.900 31.700 -0.175 0.000 0.778 52 D N -1.819 118.745 120.400 0.273 0.000 2.312 52 D HA -0.036 4.596 4.640 -0.014 0.000 0.211 52 D C 0.736 176.865 176.300 -0.284 0.000 0.964 52 D CA 0.861 54.829 54.000 -0.053 0.000 0.877 52 D CB -0.309 40.399 40.800 -0.154 0.000 0.924 52 D HN 0.287 nan 8.370 nan 0.000 0.515 53 F N 0.361 120.398 119.950 0.145 0.000 2.772 53 F HA 0.119 4.639 4.527 -0.012 0.000 0.302 53 F C 1.087 176.920 175.800 0.055 0.000 1.136 53 F CA -0.660 57.414 58.000 0.123 0.000 1.322 53 F CB 0.254 39.285 39.000 0.052 0.000 0.967 53 F HN -0.216 nan 8.300 nan 0.000 0.513 54 D N -0.223 120.280 120.400 0.171 0.000 2.378 54 D HA -0.174 4.458 4.640 -0.014 0.000 0.222 54 D C 0.767 177.100 176.300 0.055 0.000 0.980 54 D CA 1.191 55.247 54.000 0.094 0.000 0.907 54 D CB -0.153 40.679 40.800 0.055 0.000 0.899 54 D HN 0.391 nan 8.370 nan 0.000 0.527 55 E N -0.571 119.662 120.200 0.056 0.000 2.758 55 E HA 0.219 4.560 4.350 -0.014 0.000 0.215 55 E C -0.247 176.329 176.600 -0.041 0.000 0.985 55 E CA -0.310 56.095 56.400 0.009 0.000 1.102 55 E CB 1.468 31.177 29.700 0.014 0.000 1.042 55 E HN 0.303 nan 8.360 nan 0.000 0.480 56 V N -2.617 117.254 119.914 -0.071 0.000 3.126 56 V HA 0.552 4.664 4.120 -0.014 0.000 0.314 56 V C -0.534 175.503 176.094 -0.095 0.000 1.138 56 V CA -1.129 61.072 62.300 -0.165 0.000 1.034 56 V CB 1.942 33.505 31.823 -0.433 0.000 1.075 56 V HN -0.024 nan 8.190 nan 0.000 0.442 57 L N 2.393 123.557 121.223 -0.100 0.000 2.317 57 L HA 0.728 5.060 4.340 -0.014 0.000 0.281 57 L C -0.129 176.861 176.870 0.200 0.000 1.024 57 L CA -0.562 54.288 54.840 0.016 0.000 0.810 57 L CB 1.866 43.889 42.059 -0.061 0.000 1.240 57 L HN 0.909 nan 8.230 nan 0.000 0.427 58 V N 0.917 121.006 119.914 0.292 0.000 3.096 58 V HA 0.610 4.722 4.120 -0.014 0.000 0.319 58 V C -0.472 175.955 176.094 0.554 0.000 1.103 58 V CA -1.032 61.501 62.300 0.387 0.000 1.016 58 V CB 2.032 33.919 31.823 0.106 0.000 1.090 58 V HN 0.664 nan 8.190 nan 0.000 0.449 59 K N 1.778 122.395 120.400 0.361 0.000 2.211 59 K HA 0.753 5.065 4.320 -0.014 0.000 0.275 59 K C 0.889 177.506 176.600 0.027 0.000 1.024 59 K CA 0.223 56.459 56.287 -0.084 0.000 0.887 59 K CB 0.943 33.235 32.500 -0.347 0.000 1.084 59 K HN 0.970 nan 8.250 nan 0.000 0.463 60 A N 4.158 126.939 122.820 -0.064 0.000 1.940 60 A HA -0.214 4.097 4.320 -0.014 0.000 0.221 60 A C 0.901 178.345 177.584 -0.233 0.000 1.190 60 A CA 2.108 53.981 52.037 -0.274 0.000 0.647 60 A CB -0.489 18.348 19.000 -0.271 0.000 0.821 60 A HN 0.843 nan 8.150 nan 0.000 0.457 61 E N -0.166 119.931 120.200 -0.173 0.000 2.465 61 E HA 0.349 4.690 4.350 -0.014 0.000 0.191 61 E C 0.946 177.498 176.600 -0.081 0.000 1.053 61 E CA 0.319 56.642 56.400 -0.128 0.000 0.869 61 E CB -0.078 29.544 29.700 -0.130 0.000 0.977 61 E HN 0.525 nan 8.360 nan 0.000 0.483 62 G N 0.219 108.989 108.800 -0.050 0.000 2.543 62 G HA2 0.407 4.359 3.960 -0.014 0.000 0.290 62 G HA3 0.407 4.359 3.960 -0.014 0.000 0.290 62 G C -1.327 173.631 174.900 0.097 0.000 1.310 62 G CA -0.577 44.492 45.100 -0.052 0.000 1.025 62 G HN 0.213 nan 8.290 nan 0.000 0.502 63 W N -1.041 120.132 121.300 -0.211 0.000 3.146 63 W HA 0.474 5.126 4.660 -0.014 0.000 0.319 63 W C -0.958 175.545 176.519 -0.027 0.000 1.258 63 W CA -1.039 56.264 57.345 -0.071 0.000 1.189 63 W CB 1.250 30.668 29.460 -0.069 0.000 1.412 63 W HN 0.860 nan 8.180 nan 0.000 0.567 64 C N 2.257 121.267 119.300 -0.484 0.000 2.985 64 C HA 0.583 5.035 4.460 -0.014 0.000 0.314 64 C C 1.260 175.439 174.990 -1.352 0.000 1.215 64 C CA -0.062 58.675 59.018 -0.468 0.000 1.414 64 C CB 1.281 29.093 27.740 0.120 0.000 1.842 64 C HN 1.066 nan 8.230 nan 0.000 0.477 65 S N 1.079 116.211 115.700 -0.948 0.000 2.571 65 S HA -0.148 4.313 4.470 -0.014 0.000 0.245 65 S C 0.996 175.340 174.600 -0.428 0.000 0.976 65 S CA 1.607 59.365 58.200 -0.735 0.000 0.954 65 S CB -0.812 62.279 63.200 -0.182 0.000 0.756 65 S HN 2.024 nan 8.310 nan 0.000 0.535 66 V N -2.161 117.472 119.914 -0.467 0.000 3.444 66 V HA 0.429 4.540 4.120 -0.014 0.000 0.308 66 V C 0.459 176.464 176.094 -0.148 0.000 1.371 66 V CA -1.030 61.045 62.300 -0.375 0.000 1.141 66 V CB -1.879 29.540 31.823 -0.674 0.000 1.037 66 V HN 0.435 nan 8.190 nan 0.000 0.433 67 Y N 2.341 122.455 120.300 -0.310 0.000 2.721 67 Y HA 0.409 4.952 4.550 -0.012 0.000 0.329 67 Y C 0.445 176.361 175.900 0.027 0.000 1.211 67 Y CA 0.471 58.472 58.100 -0.164 0.000 1.512 67 Y CB 0.167 38.401 38.460 -0.378 0.000 1.249 67 Y HN 0.487 nan 8.280 nan 0.000 0.549 68 A N 8.468 130.845 122.820 -0.738 0.000 2.449 68 A HA 0.625 4.936 4.320 -0.014 0.000 0.302 68 A C -2.938 174.167 177.584 -0.798 0.000 1.048 68 A CA -2.068 49.652 52.037 -0.528 0.000 0.708 68 A CB 1.236 20.123 19.000 -0.188 0.000 1.274 68 A HN 0.563 nan 8.150 nan 0.000 0.410 69 P HA 0.305 nan 4.420 nan 0.000 0.267 69 P C 0.169 177.349 177.300 -0.201 0.000 1.209 69 P CA 0.341 63.302 63.100 -0.231 0.000 0.763 69 P CB 0.732 32.409 31.700 -0.038 0.000 0.816 70 A N 3.688 126.418 122.820 -0.150 0.000 2.520 70 A HA 0.360 4.672 4.320 -0.014 0.000 0.235 70 A C 0.971 178.505 177.584 -0.083 0.000 1.065 70 A CA 0.185 52.151 52.037 -0.118 0.000 0.764 70 A CB -0.357 18.607 19.000 -0.059 0.000 1.002 70 A HN 0.642 nan 8.150 nan 0.000 0.502 71 S N 0.000 115.650 115.700 -0.084 0.000 0.000 71 S HA 0.000 4.462 4.470 -0.014 0.000 0.000 71 S CA 0.000 58.164 58.200 -0.059 0.000 0.000 71 S CB 0.000 63.160 63.200 -0.066 0.000 0.000 71 S HN 0.000 nan 8.310 nan 0.000 0.000