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 3pm7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEFSYEILE EVAVLSENAR GWRKELNLIS WNGRPPKFDL REWAPDHEKX DATA SEQUENCE GKGITLTNEE FAELSKTIKS XLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.660 176.600 0.100 0.000 0.000 2 K CA 0.000 56.341 56.287 0.090 0.000 0.000 2 K CB 0.000 32.463 32.500 -0.061 0.000 0.000 3 E N 0.718 120.943 120.200 0.042 0.000 2.478 3 E HA -0.088 4.262 4.350 -0.001 0.000 0.198 3 E C 1.299 177.928 176.600 0.048 0.000 1.046 3 E CA 0.723 57.150 56.400 0.045 0.000 0.870 3 E CB 0.325 30.034 29.700 0.016 0.000 0.818 3 E HN 0.637 nan 8.360 nan 0.000 0.527 4 E N -0.255 119.941 120.200 -0.008 0.000 2.072 4 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 4 E C 1.050 177.699 176.600 0.082 0.000 0.982 4 E CA 0.672 57.059 56.400 -0.021 0.000 0.803 4 E CB 0.007 29.612 29.700 -0.158 0.000 0.755 4 E HN 0.193 nan 8.360 nan 0.000 0.453 5 F N 1.071 121.107 119.950 0.143 0.000 2.126 5 F HA -0.206 4.319 4.527 -0.002 0.000 0.299 5 F C 2.831 178.600 175.800 -0.051 0.000 1.096 5 F CA 1.427 59.492 58.000 0.109 0.000 1.255 5 F CB -1.041 38.058 39.000 0.165 0.000 0.997 5 F HN 0.104 nan 8.300 nan 0.000 0.479 6 S N -1.016 114.768 115.700 0.141 0.000 2.399 6 S HA -0.291 4.179 4.470 -0.001 0.000 0.231 6 S C 2.024 176.633 174.600 0.013 0.000 1.022 6 S CA 1.094 59.296 58.200 0.004 0.000 0.983 6 S CB -1.393 61.820 63.200 0.022 0.000 0.803 6 S HN 0.517 nan 8.310 nan 0.000 0.480 7 Y N 1.988 122.264 120.300 -0.039 0.000 2.263 7 Y HA 0.075 4.624 4.550 -0.002 0.000 0.292 7 Y C 2.291 178.147 175.900 -0.073 0.000 1.130 7 Y CA 1.643 59.712 58.100 -0.052 0.000 1.179 7 Y CB -0.080 38.361 38.460 -0.031 0.000 0.998 7 Y HN 0.333 nan 8.280 nan 0.000 0.532 8 E N 0.304 120.496 120.200 -0.013 0.000 2.158 8 E HA -0.014 4.335 4.350 -0.001 0.000 0.191 8 E C 0.130 176.541 176.600 -0.315 0.000 0.982 8 E CA 0.337 56.655 56.400 -0.138 0.000 0.823 8 E CB 0.098 29.841 29.700 0.072 0.000 0.766 8 E HN 0.363 nan 8.360 nan 0.000 0.468 9 I N 2.518 122.909 120.570 -0.299 0.000 2.421 9 I HA -0.048 4.121 4.170 -0.001 0.000 0.291 9 I C 1.053 176.957 176.117 -0.354 0.000 1.089 9 I CA 0.002 61.062 61.300 -0.401 0.000 1.354 9 I CB 0.629 38.312 38.000 -0.529 0.000 1.413 9 I HN 0.097 nan 8.210 nan 0.000 0.513 10 L N 4.978 125.990 121.223 -0.352 0.000 2.202 10 L HA 0.213 4.552 4.340 -0.001 0.000 0.205 10 L C 0.878 177.598 176.870 -0.250 0.000 1.083 10 L CA 0.744 55.401 54.840 -0.305 0.000 0.790 10 L CB -0.055 41.817 42.059 -0.312 0.000 0.942 10 L HN 0.599 nan 8.230 nan 0.000 0.452 11 E N 0.430 120.480 120.200 -0.251 0.000 2.304 11 E HA 0.196 4.545 4.350 -0.001 0.000 0.277 11 E C -1.175 175.319 176.600 -0.178 0.000 0.898 11 E CA -0.406 55.883 56.400 -0.186 0.000 0.764 11 E CB 1.620 31.233 29.700 -0.145 0.000 1.216 11 E HN 0.097 nan 8.360 nan 0.000 0.419 12 E N 3.466 123.574 120.200 -0.154 0.000 2.052 12 E HA 0.126 4.475 4.350 -0.001 0.000 0.283 12 E C 0.524 177.094 176.600 -0.050 0.000 1.071 12 E CA -0.213 56.113 56.400 -0.123 0.000 0.851 12 E CB 1.645 31.269 29.700 -0.126 0.000 1.066 12 E HN 0.282 nan 8.360 nan 0.000 0.396 13 V N 2.015 121.924 119.914 -0.008 0.000 2.685 13 V HA 0.134 4.253 4.120 -0.001 0.000 0.244 13 V C 0.544 176.660 176.094 0.038 0.000 1.054 13 V CA 1.076 63.397 62.300 0.035 0.000 1.076 13 V CB 0.184 32.065 31.823 0.097 0.000 0.725 13 V HN 0.700 nan 8.190 nan 0.000 0.467 14 A N -0.770 122.077 122.820 0.044 0.000 2.566 14 A HA 0.678 4.997 4.320 -0.001 0.000 0.297 14 A C -1.429 176.189 177.584 0.058 0.000 1.059 14 A CA -0.333 51.733 52.037 0.049 0.000 0.691 14 A CB 1.778 20.813 19.000 0.059 0.000 1.282 14 A HN -0.067 nan 8.150 nan 0.000 0.401 15 V N 3.721 123.665 119.914 0.050 0.000 2.347 15 V HA 0.276 4.395 4.120 -0.001 0.000 0.280 15 V C 0.822 176.952 176.094 0.060 0.000 1.021 15 V CA -0.180 62.156 62.300 0.059 0.000 0.847 15 V CB 1.003 32.851 31.823 0.041 0.000 0.990 15 V HN 0.862 nan 8.190 nan 0.000 0.444 16 L N 3.193 124.461 121.223 0.075 0.000 2.307 16 L HA 0.220 4.559 4.340 -0.001 0.000 0.211 16 L C 0.945 177.851 176.870 0.060 0.000 1.099 16 L CA 0.708 55.588 54.840 0.066 0.000 0.816 16 L CB 0.203 42.307 42.059 0.077 0.000 0.952 16 L HN 0.825 nan 8.230 nan 0.000 0.455 17 S N -1.231 114.510 115.700 0.070 0.000 2.611 17 S HA 0.490 4.959 4.470 -0.001 0.000 0.268 17 S C -1.166 173.479 174.600 0.075 0.000 1.156 17 S CA -0.887 57.351 58.200 0.064 0.000 0.817 17 S CB 2.821 66.058 63.200 0.061 0.000 1.122 17 S HN 0.141 nan 8.310 nan 0.000 0.466 18 E N 0.523 120.764 120.200 0.069 0.000 2.321 18 E HA 0.497 4.846 4.350 -0.001 0.000 0.278 18 E C -1.207 175.441 176.600 0.080 0.000 0.902 18 E CA -0.650 55.800 56.400 0.082 0.000 0.758 18 E CB 1.384 31.121 29.700 0.061 0.000 1.213 18 E HN 0.770 nan 8.360 nan 0.000 0.426 19 N N 1.931 120.694 118.700 0.106 0.000 2.671 19 N HA 0.382 5.121 4.740 -0.001 0.000 0.303 19 N C 0.367 175.925 175.510 0.081 0.000 1.277 19 N CA 0.028 53.126 53.050 0.079 0.000 0.933 19 N CB 0.571 39.095 38.487 0.062 0.000 1.190 19 N HN 0.368 nan 8.380 nan 0.000 0.600 20 A N -1.164 121.689 122.820 0.056 0.000 2.209 20 A HA 0.026 4.346 4.320 -0.001 0.000 0.212 20 A C 1.231 178.858 177.584 0.071 0.000 1.158 20 A CA 0.583 52.651 52.037 0.050 0.000 0.742 20 A CB -0.442 18.575 19.000 0.028 0.000 0.790 20 A HN 0.458 nan 8.150 nan 0.000 0.472 21 R N -1.417 119.150 120.500 0.111 0.000 2.432 21 R HA 0.218 4.557 4.340 -0.001 0.000 0.260 21 R C 1.223 177.677 176.300 0.257 0.000 0.935 21 R CA 0.524 56.729 56.100 0.176 0.000 1.080 21 R CB -0.411 29.997 30.300 0.180 0.000 1.155 21 R HN 0.733 nan 8.270 nan 0.000 0.531 22 G N 0.389 109.304 108.800 0.191 0.000 2.179 22 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 22 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 22 G C -0.319 174.671 174.900 0.151 0.000 0.977 22 G CA 0.068 45.247 45.100 0.132 0.000 0.641 22 G HN 0.231 nan 8.290 nan 0.000 0.533 23 W N 0.680 121.984 121.300 0.007 0.000 2.170 23 W HA 0.728 5.388 4.660 -0.001 0.000 0.336 23 W C 1.004 177.538 176.519 0.025 0.000 1.283 23 W CA -0.177 57.178 57.345 0.016 0.000 1.224 23 W CB 0.458 29.926 29.460 0.013 0.000 1.132 23 W HN 0.157 nan 8.180 nan 0.000 0.571 24 R N 1.736 122.372 120.500 0.227 0.000 2.686 24 R HA 0.349 4.689 4.340 -0.001 0.000 0.286 24 R C -0.753 175.684 176.300 0.228 0.000 0.969 24 R CA -1.261 54.943 56.100 0.173 0.000 0.898 24 R CB 1.999 32.351 30.300 0.086 0.000 1.183 24 R HN 0.261 nan 8.270 nan 0.000 0.456 25 K N 1.986 122.497 120.400 0.185 0.000 2.258 25 K HA 0.166 4.485 4.320 -0.001 0.000 0.284 25 K C -0.823 175.895 176.600 0.197 0.000 1.051 25 K CA -0.018 56.383 56.287 0.192 0.000 0.923 25 K CB 0.785 33.365 32.500 0.134 0.000 1.046 25 K HN 0.521 nan 8.250 nan 0.000 0.474 26 E N 3.250 123.612 120.200 0.270 0.000 2.293 26 E HA 0.219 4.568 4.350 -0.001 0.000 0.270 26 E C -1.541 175.193 176.600 0.223 0.000 0.879 26 E CA -1.080 55.460 56.400 0.233 0.000 0.756 26 E CB 1.974 31.827 29.700 0.255 0.000 1.208 26 E HN 0.295 nan 8.360 nan 0.000 0.428 27 L N 3.431 124.750 121.223 0.159 0.000 2.257 27 L HA 0.396 4.735 4.340 -0.001 0.000 0.290 27 L C -1.155 175.789 176.870 0.123 0.000 1.044 27 L CA -0.081 54.857 54.840 0.163 0.000 0.810 27 L CB 0.217 42.361 42.059 0.142 0.000 1.193 27 L HN 0.400 nan 8.230 nan 0.000 0.425 28 N N 4.129 122.898 118.700 0.115 0.000 2.328 28 N HA 0.454 5.193 4.740 -0.001 0.000 0.299 28 N C -1.467 174.004 175.510 -0.066 0.000 1.179 28 N CA -0.582 52.458 53.050 -0.017 0.000 0.793 28 N CB 2.382 40.783 38.487 -0.143 0.000 1.366 28 N HN 0.468 nan 8.380 nan 0.000 0.493 29 L N 1.821 122.911 121.223 -0.220 0.000 2.264 29 L HA 0.592 4.931 4.340 -0.001 0.000 0.289 29 L C -0.920 175.687 176.870 -0.438 0.000 1.044 29 L CA -0.043 54.519 54.840 -0.463 0.000 0.807 29 L CB 0.142 41.854 42.059 -0.578 0.000 1.192 29 L HN 0.431 nan 8.230 nan 0.000 0.425 30 I N 3.470 123.743 120.570 -0.494 0.000 2.619 30 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 30 I C -0.594 175.166 176.117 -0.595 0.000 1.100 30 I CA -0.625 60.311 61.300 -0.607 0.000 1.043 30 I CB 2.258 39.729 38.000 -0.881 0.000 1.239 30 I HN 0.531 nan 8.210 nan 0.000 0.420 31 S N 5.533 120.929 115.700 -0.505 0.000 2.461 31 S HA 0.401 4.870 4.470 -0.001 0.000 0.322 31 S C -1.132 173.325 174.600 -0.239 0.000 1.063 31 S CA -0.544 57.460 58.200 -0.326 0.000 1.120 31 S CB 0.150 63.209 63.200 -0.234 0.000 0.968 31 S HN 0.411 nan 8.310 nan 0.000 0.467 32 W N 4.343 125.665 121.300 0.036 0.000 2.446 32 W HA 0.263 4.923 4.660 -0.000 0.000 0.316 32 W C 0.792 177.350 176.519 0.065 0.000 1.376 32 W CA -0.480 56.911 57.345 0.077 0.000 1.300 32 W CB -0.208 29.302 29.460 0.083 0.000 1.351 32 W HN 0.788 nan 8.180 nan 0.000 0.530 33 N N 2.436 121.326 118.700 0.315 0.000 2.716 33 N HA -0.206 4.533 4.740 -0.001 0.000 0.250 33 N C 0.752 176.356 175.510 0.157 0.000 1.033 33 N CA 1.488 54.665 53.050 0.212 0.000 0.727 33 N CB -1.402 37.190 38.487 0.175 0.000 0.950 33 N HN 0.926 nan 8.380 nan 0.000 0.541 34 G N -2.206 106.676 108.800 0.138 0.000 2.162 34 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.260 34 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.260 34 G C 0.331 175.265 174.900 0.056 0.000 0.976 34 G CA 0.383 45.538 45.100 0.092 0.000 0.655 34 G HN 0.410 nan 8.290 nan 0.000 0.533 35 R N 0.368 120.911 120.500 0.072 0.000 2.637 35 R HA 0.409 4.748 4.340 -0.001 0.000 0.269 35 R C -2.262 174.043 176.300 0.008 0.000 1.089 35 R CA -2.115 54.021 56.100 0.060 0.000 1.177 35 R CB -0.520 29.850 30.300 0.117 0.000 1.091 35 R HN 0.078 nan 8.270 nan 0.000 0.540 36 P HA 0.042 nan 4.420 nan 0.000 0.264 36 P C -2.239 175.015 177.300 -0.075 0.000 1.183 36 P CA -0.520 62.560 63.100 -0.033 0.000 0.763 36 P CB -0.106 31.588 31.700 -0.010 0.000 0.807 37 P HA 0.195 nan 4.420 nan 0.000 0.268 37 P C -0.534 176.614 177.300 -0.253 0.000 1.205 37 P CA 0.309 63.265 63.100 -0.240 0.000 0.771 37 P CB 0.670 32.197 31.700 -0.290 0.000 0.858 38 K N 1.692 121.907 120.400 -0.308 0.000 2.502 38 K HA 0.435 4.754 4.320 -0.001 0.000 0.257 38 K C -0.719 175.665 176.600 -0.360 0.000 0.938 38 K CA -0.714 55.423 56.287 -0.250 0.000 0.819 38 K CB 1.499 33.982 32.500 -0.029 0.000 1.333 38 K HN 0.232 nan 8.250 nan 0.000 0.434 39 F N 1.221 121.062 119.950 -0.181 0.000 2.471 39 F HA 0.099 4.625 4.527 -0.002 0.000 0.353 39 F C 0.535 176.321 175.800 -0.024 0.000 1.113 39 F CA 0.450 58.321 58.000 -0.214 0.000 1.262 39 F CB 0.644 39.342 39.000 -0.503 0.000 1.146 39 F HN 0.473 nan 8.300 nan 0.000 0.578 40 D N 2.877 123.403 120.400 0.210 0.000 2.863 40 D HA 0.445 5.084 4.640 -0.001 0.000 0.245 40 D C -1.921 174.547 176.300 0.279 0.000 1.211 40 D CA -0.495 53.660 54.000 0.258 0.000 0.888 40 D CB 1.383 42.347 40.800 0.274 0.000 1.483 40 D HN 0.318 nan 8.370 nan 0.000 0.533 41 L N 4.525 125.904 121.223 0.260 0.000 2.342 41 L HA 0.691 5.030 4.340 -0.001 0.000 0.276 41 L C -1.084 175.905 176.870 0.198 0.000 0.997 41 L CA -0.192 54.785 54.840 0.228 0.000 0.838 41 L CB 0.902 43.072 42.059 0.186 0.000 1.224 41 L HN 0.596 nan 8.230 nan 0.000 0.416 42 R N 2.810 123.440 120.500 0.217 0.000 2.709 42 R HA 0.375 4.714 4.340 -0.001 0.000 0.270 42 R C -1.499 174.859 176.300 0.096 0.000 1.038 42 R CA -0.764 55.395 56.100 0.098 0.000 0.872 42 R CB 1.341 31.652 30.300 0.020 0.000 1.259 42 R HN 0.533 nan 8.270 nan 0.000 0.473 43 E N 1.347 121.549 120.200 0.003 0.000 2.283 43 E HA 0.312 4.661 4.350 -0.001 0.000 0.278 43 E C -1.630 174.964 176.600 -0.011 0.000 1.027 43 E CA 0.069 56.551 56.400 0.136 0.000 0.843 43 E CB 0.661 30.483 29.700 0.203 0.000 1.062 43 E HN 0.315 nan 8.360 nan 0.000 0.401 44 W N 2.924 124.285 121.300 0.102 0.000 2.883 44 W HA 0.624 5.283 4.660 -0.000 0.000 0.335 44 W C -0.147 175.939 176.519 -0.722 0.000 1.083 44 W CA -0.953 56.242 57.345 -0.250 0.000 1.233 44 W CB 1.423 30.744 29.460 -0.233 0.000 1.412 44 W HN 0.640 nan 8.180 nan 0.000 0.490 45 A N 4.082 126.170 122.820 -1.219 0.000 2.429 45 A HA 0.223 4.543 4.320 -0.001 0.000 0.242 45 A C -1.458 175.688 177.584 -0.729 0.000 1.088 45 A CA -0.425 50.614 52.037 -1.665 0.000 0.784 45 A CB -0.319 17.894 19.000 -1.311 0.000 1.038 45 A HN 0.554 nan 8.150 nan 0.000 0.501 46 P HA -0.193 nan 4.420 nan 0.000 0.216 46 P C 0.487 177.610 177.300 -0.295 0.000 1.167 46 P CA 2.134 65.061 63.100 -0.288 0.000 0.933 46 P CB 0.101 31.706 31.700 -0.158 0.000 0.793 47 D N -2.542 117.731 120.400 -0.212 0.000 2.722 47 D HA 0.016 4.655 4.640 -0.001 0.000 0.239 47 D C -0.298 175.987 176.300 -0.025 0.000 1.249 47 D CA -0.397 53.536 54.000 -0.112 0.000 0.830 47 D CB -1.091 39.697 40.800 -0.020 0.000 1.025 47 D HN 0.189 nan 8.370 nan 0.000 0.486 48 H N -0.705 118.302 119.070 -0.104 0.000 2.776 48 H HA -0.200 4.355 4.556 -0.001 0.000 0.300 48 H C 1.014 176.413 175.328 0.119 0.000 1.161 48 H CA 1.226 57.237 56.048 -0.062 0.000 1.147 48 H CB -1.636 27.958 29.762 -0.280 0.000 1.366 48 H HN 0.648 nan 8.280 nan 0.000 0.397 49 E N 0.751 121.028 120.200 0.129 0.000 2.427 49 E HA 0.073 4.422 4.350 -0.001 0.000 0.196 49 E C 0.885 177.681 176.600 0.328 0.000 1.028 49 E CA 0.710 57.246 56.400 0.227 0.000 0.864 49 E CB 0.812 30.567 29.700 0.092 0.000 0.813 49 E HN 0.526 nan 8.360 nan 0.000 0.514 53 K N -0.395 119.963 120.400 -0.070 0.000 2.270 53 K HA 0.694 5.013 4.320 -0.001 0.000 0.276 53 K C 0.362 176.935 176.600 -0.044 0.000 1.023 53 K CA 0.228 56.478 56.287 -0.062 0.000 0.955 53 K CB 1.466 33.939 32.500 -0.046 0.000 0.975 53 K HN 1.354 nan 8.250 nan 0.000 0.471 54 G N 1.659 110.445 108.800 -0.023 0.000 2.500 54 G HA2 0.447 4.406 3.960 -0.001 0.000 0.299 54 G HA3 0.447 4.406 3.960 -0.001 0.000 0.299 54 G C -1.846 173.086 174.900 0.052 0.000 1.242 54 G CA -0.863 44.252 45.100 0.026 0.000 0.859 54 G HN 0.692 nan 8.290 nan 0.000 0.481 55 I N -0.072 120.560 120.570 0.103 0.000 2.752 55 I HA 0.584 4.753 4.170 -0.001 0.000 0.295 55 I C -0.778 175.448 176.117 0.182 0.000 1.219 55 I CA -0.524 60.846 61.300 0.117 0.000 1.030 55 I CB 2.401 40.461 38.000 0.099 0.000 1.259 55 I HN 0.568 nan 8.210 nan 0.000 0.423 56 T N 7.057 121.727 114.554 0.192 0.000 2.902 56 T HA 0.560 4.910 4.350 -0.001 0.000 0.283 56 T C -0.469 174.355 174.700 0.207 0.000 1.009 56 T CA -0.454 61.792 62.100 0.242 0.000 1.051 56 T CB 1.211 70.257 68.868 0.298 0.000 0.999 56 T HN 0.310 nan 8.240 nan 0.000 0.474 57 L N 3.395 124.758 121.223 0.235 0.000 2.298 57 L HA 0.389 4.728 4.340 -0.001 0.000 0.284 57 L C 1.250 178.257 176.870 0.228 0.000 1.013 57 L CA -1.031 53.957 54.840 0.247 0.000 0.824 57 L CB 1.425 43.698 42.059 0.356 0.000 1.221 57 L HN 0.814 nan 8.230 nan 0.000 0.418 58 T N -1.417 113.244 114.554 0.179 0.000 2.724 58 T HA 0.009 4.358 4.350 -0.001 0.000 0.324 58 T C 1.063 175.884 174.700 0.202 0.000 1.071 58 T CA -0.382 61.808 62.100 0.151 0.000 1.061 58 T CB 0.642 69.579 68.868 0.115 0.000 0.990 58 T HN 0.551 nan 8.240 nan 0.000 0.543 59 N N 0.930 119.731 118.700 0.170 0.000 2.396 59 N HA -0.110 4.629 4.740 -0.001 0.000 0.180 59 N C 1.993 177.628 175.510 0.209 0.000 1.028 59 N CA 1.151 54.336 53.050 0.224 0.000 0.893 59 N CB -0.100 38.478 38.487 0.152 0.000 0.967 59 N HN 0.867 nan 8.380 nan 0.000 0.440 60 E N 1.910 122.197 120.200 0.144 0.000 2.107 60 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 60 E C 1.100 177.763 176.600 0.104 0.000 0.982 60 E CA 1.011 57.475 56.400 0.106 0.000 0.809 60 E CB -0.308 29.438 29.700 0.076 0.000 0.756 60 E HN 0.394 nan 8.360 nan 0.000 0.459 61 E N 0.047 120.325 120.200 0.129 0.000 2.106 61 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 61 E C 1.888 178.559 176.600 0.119 0.000 0.984 61 E CA 1.003 57.471 56.400 0.112 0.000 0.806 61 E CB -0.317 29.460 29.700 0.129 0.000 0.750 61 E HN 0.258 nan 8.360 nan 0.000 0.458 62 F N 1.229 121.215 119.950 0.061 0.000 2.325 62 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 62 F C 2.158 177.943 175.800 -0.024 0.000 1.090 62 F CA 0.993 59.001 58.000 0.013 0.000 1.392 62 F CB 0.073 39.108 39.000 0.057 0.000 1.053 62 F HN -0.049 nan 8.300 nan 0.000 0.521 63 A N -0.091 122.757 122.820 0.045 0.000 1.897 63 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 63 A C 2.160 179.677 177.584 -0.111 0.000 1.181 63 A CA 1.428 53.444 52.037 -0.035 0.000 0.620 63 A CB -0.616 18.416 19.000 0.053 0.000 0.821 63 A HN 0.339 nan 8.150 nan 0.000 0.443 64 E N -0.346 119.813 120.200 -0.067 0.000 2.077 64 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 64 E C 1.970 178.495 176.600 -0.124 0.000 0.989 64 E CA 1.214 57.572 56.400 -0.070 0.000 0.800 64 E CB -0.465 29.218 29.700 -0.027 0.000 0.746 64 E HN 0.498 nan 8.360 nan 0.000 0.452 65 L N 0.806 121.919 121.223 -0.183 0.000 2.083 65 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 65 L C 2.363 179.045 176.870 -0.313 0.000 1.083 65 L CA 1.760 56.457 54.840 -0.237 0.000 0.752 65 L CB -0.722 41.160 42.059 -0.295 0.000 0.899 65 L HN -0.053 nan 8.230 nan 0.000 0.433 66 S N -0.934 114.504 115.700 -0.437 0.000 2.371 66 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 66 S C 2.097 176.573 174.600 -0.206 0.000 1.029 66 S CA 1.282 59.244 58.200 -0.398 0.000 0.978 66 S CB -0.252 62.656 63.200 -0.486 0.000 0.833 66 S HN 0.548 nan 8.310 nan 0.000 0.466 67 K N 0.149 120.458 120.400 -0.153 0.000 2.097 67 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 67 K C 1.869 178.419 176.600 -0.083 0.000 1.049 67 K CA 1.768 57.999 56.287 -0.093 0.000 0.933 67 K CB -0.393 32.067 32.500 -0.066 0.000 0.717 67 K HN 0.308 nan 8.250 nan 0.000 0.442 68 T N 1.537 116.034 114.554 -0.095 0.000 2.701 68 T HA -0.052 4.297 4.350 -0.001 0.000 0.263 68 T C 1.824 176.479 174.700 -0.075 0.000 1.040 68 T CA 1.364 63.419 62.100 -0.075 0.000 1.147 68 T CB -0.104 68.719 68.868 -0.074 0.000 0.865 68 T HN 0.184 nan 8.240 nan 0.000 0.426 69 I N 1.081 121.590 120.570 -0.101 0.000 2.361 69 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 69 I C 2.601 178.675 176.117 -0.070 0.000 1.133 69 I CA 1.284 62.531 61.300 -0.088 0.000 1.413 69 I CB -0.328 37.602 38.000 -0.116 0.000 1.073 69 I HN 0.268 nan 8.210 nan 0.000 0.424 70 K N 1.287 121.642 120.400 -0.076 0.000 1.984 70 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 70 K C 1.445 178.020 176.600 -0.041 0.000 1.046 70 K CA 1.329 57.583 56.287 -0.056 0.000 0.934 70 K CB -0.092 32.374 32.500 -0.057 0.000 0.717 70 K HN 0.360 nan 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