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 2r3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE IPLARTVRcN cIHIDDGPVR MRAIGKLEII PASLScPRVE IIATMKKNDE DATA SEQUENCE QRcLNPESKT IKNLMKA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 0.000 0.000 1.214 2 P HA 0.756 nan 4.420 nan 0.000 0.282 2 P C 0.276 177.576 177.300 -0.000 0.000 1.314 2 P CA 0.082 63.182 63.100 -0.000 0.000 0.794 2 P CB 0.504 32.203 31.700 -0.001 0.000 2.044 3 L N -0.905 120.317 121.223 -0.001 0.000 2.606 3 L HA 0.907 5.248 4.340 0.001 0.000 0.255 3 L C 0.571 177.440 176.870 -0.001 0.000 1.501 3 L CA -0.719 54.120 54.840 -0.001 0.000 1.593 3 L CB -0.632 41.426 42.059 -0.001 0.000 2.049 3 L HN 0.589 nan 8.230 nan 0.000 0.576 4 A N 0.586 123.406 122.820 -0.001 0.000 2.362 4 A HA 0.625 4.945 4.320 0.001 0.000 0.276 4 A C 0.269 177.851 177.584 -0.003 0.000 1.153 4 A CA -0.250 51.786 52.037 -0.002 0.000 0.813 4 A CB -0.169 18.830 19.000 -0.002 0.000 1.081 4 A HN 0.921 nan 8.150 nan 0.000 0.507 5 R N 2.399 122.897 120.500 -0.004 0.000 2.294 5 R HA 0.402 4.742 4.340 0.001 0.000 0.319 5 R C -0.095 176.201 176.300 -0.006 0.000 0.984 5 R CA -0.105 55.992 56.100 -0.005 0.000 0.861 5 R CB 0.978 31.276 30.300 -0.005 0.000 1.104 5 R HN 0.695 nan 8.270 nan 0.000 0.451 6 T N 2.826 117.377 114.554 -0.006 0.000 2.834 6 T HA 0.339 4.689 4.350 0.001 0.000 0.298 6 T C -0.351 174.344 174.700 -0.009 0.000 0.966 6 T CA -0.279 61.816 62.100 -0.008 0.000 1.141 6 T CB 0.438 69.302 68.868 -0.007 0.000 0.905 6 T HN 0.308 nan 8.240 nan 0.000 0.535 7 V N 5.306 125.212 119.914 -0.012 0.000 3.102 7 V HA 0.686 4.806 4.120 0.001 0.000 0.312 7 V C -0.111 175.973 176.094 -0.016 0.000 1.135 7 V CA -1.194 61.098 62.300 -0.013 0.000 1.022 7 V CB 2.369 34.183 31.823 -0.015 0.000 1.056 7 V HN 0.804 nan 8.190 nan 0.000 0.436 8 R N 1.057 121.547 120.500 -0.016 0.000 2.468 8 R HA 0.641 4.981 4.340 0.001 0.000 0.302 8 R C -1.771 174.518 176.300 -0.019 0.000 1.041 8 R CA -0.049 56.040 56.100 -0.018 0.000 0.899 8 R CB 1.231 31.523 30.300 -0.014 0.000 1.167 8 R HN 0.873 nan 8.270 nan 0.000 0.483 9 c N 1.513 120.098 118.600 -0.025 0.000 2.971 9 c HA 0.422 4.992 4.570 0.001 0.000 0.310 9 c C 1.598 175.671 174.090 -0.030 0.000 1.285 9 c CA -0.900 55.414 56.329 -0.025 0.000 1.593 9 c CB 2.104 44.597 42.510 -0.029 0.000 2.076 9 c HN 0.747 nan 8.230 nan 0.000 0.472 10 N N -0.053 118.633 118.700 -0.024 0.000 2.171 10 N HA -0.053 4.687 4.740 0.001 0.000 0.184 10 N C 0.243 175.733 175.510 -0.033 0.000 1.021 10 N CA 1.082 54.118 53.050 -0.023 0.000 0.854 10 N CB -0.048 38.431 38.487 -0.014 0.000 0.994 10 N HN 0.635 nan 8.380 nan 0.000 0.426 11 c N 0.979 119.558 118.600 -0.035 0.000 2.415 11 c HA 0.360 4.930 4.570 0.001 0.000 0.369 11 c C 2.031 176.069 174.090 -0.087 0.000 1.279 11 c CA -0.651 55.652 56.329 -0.043 0.000 1.886 11 c CB -0.560 41.938 42.510 -0.021 0.000 2.468 11 c HN 0.310 nan 8.230 nan 0.000 0.553 12 I N 1.391 121.862 120.570 -0.166 0.000 3.366 12 I HA 0.075 4.245 4.170 0.001 0.000 0.267 12 I C 0.675 176.609 176.117 -0.305 0.000 1.149 12 I CA 0.364 61.481 61.300 -0.305 0.000 1.436 12 I CB -0.089 37.595 38.000 -0.526 0.000 1.379 12 I HN 0.635 nan 8.210 nan 0.000 0.460 13 H N 1.850 120.920 119.070 -0.000 0.000 2.467 13 H HA 0.511 5.067 4.556 -0.000 0.000 0.331 13 H C -0.618 174.710 175.328 -0.000 0.000 1.120 13 H CA -0.406 55.642 56.048 -0.000 0.000 1.270 13 H CB 1.887 31.649 29.762 -0.000 0.000 1.466 13 H HN 0.019 nan 8.280 nan 0.000 0.504 14 I N 2.382 123.021 120.570 0.116 0.000 2.355 14 I HA 0.021 4.191 4.170 0.001 0.000 0.288 14 I C 0.478 176.626 176.117 0.053 0.000 0.999 14 I CA -0.627 60.710 61.300 0.061 0.000 1.163 14 I CB 1.334 39.356 38.000 0.037 0.000 1.316 14 I HN 0.457 nan 8.210 nan 0.000 0.454 15 D N 4.937 125.362 120.400 0.041 0.000 2.414 15 D HA -0.046 4.594 4.640 0.001 0.000 0.242 15 D C 0.068 176.379 176.300 0.018 0.000 1.129 15 D CA 0.477 54.493 54.000 0.027 0.000 0.885 15 D CB 1.653 42.466 40.800 0.022 0.000 1.198 15 D HN 0.535 nan 8.370 nan 0.000 0.437 16 D N 1.849 122.257 120.400 0.013 0.000 2.805 16 D HA 0.063 4.703 4.640 0.001 0.000 0.271 16 D C 0.447 176.750 176.300 0.006 0.000 1.166 16 D CA 0.211 54.217 54.000 0.009 0.000 1.004 16 D CB -0.525 40.280 40.800 0.008 0.000 1.136 16 D HN 0.538 nan 8.370 nan 0.000 0.444 17 G N 3.594 112.397 108.800 0.004 0.000 2.280 17 G HA2 -0.017 3.943 3.960 0.001 0.000 0.273 17 G HA3 -0.017 3.943 3.960 0.001 0.000 0.273 17 G C -1.724 173.178 174.900 0.004 0.000 0.778 17 G CA -0.394 44.708 45.100 0.003 0.000 1.067 17 G HN 0.242 nan 8.290 nan 0.000 0.325 18 P HA 0.424 nan 4.420 nan 0.000 0.296 18 P C 0.388 177.690 177.300 0.003 0.000 1.295 18 P CA 0.211 63.313 63.100 0.004 0.000 0.754 18 P CB 0.887 32.589 31.700 0.003 0.000 1.311 19 V N -5.759 114.157 119.914 0.003 0.000 3.195 19 V HA 0.754 4.875 4.120 0.001 0.000 0.311 19 V C -1.096 174.999 176.094 0.002 0.000 1.669 19 V CA -0.841 61.460 62.300 0.002 0.000 0.971 19 V CB 0.993 32.818 31.823 0.003 0.000 1.007 19 V HN 0.719 nan 8.190 nan 0.000 0.485 20 R N -1.268 119.233 120.500 0.002 0.000 2.764 20 R HA 0.775 5.115 4.340 0.001 0.000 0.270 20 R C 0.585 176.886 176.300 0.002 0.000 1.014 20 R CA -0.205 55.896 56.100 0.002 0.000 0.904 20 R CB 1.111 31.412 30.300 0.002 0.000 1.236 20 R HN 0.809 nan 8.270 nan 0.000 0.466 21 M N 0.990 120.591 119.600 0.002 0.000 2.128 21 M HA -0.289 4.191 4.480 0.001 0.000 0.253 21 M C 1.954 178.255 176.300 0.002 0.000 1.079 21 M CA 2.498 57.799 55.300 0.002 0.000 1.082 21 M CB -0.343 32.258 32.600 0.001 0.000 1.335 21 M HN 0.596 nan 8.290 nan 0.000 0.401 22 R N 0.239 120.740 120.500 0.001 0.000 2.133 22 R HA -0.252 4.088 4.340 0.001 0.000 0.245 22 R C 2.017 178.317 176.300 0.001 0.000 1.137 22 R CA 2.250 58.351 56.100 0.001 0.000 0.947 22 R CB -0.417 29.884 30.300 0.001 0.000 0.865 22 R HN 0.451 nan 8.270 nan 0.000 0.437 23 A N 0.715 123.536 122.820 0.002 0.000 1.970 23 A HA 0.140 4.460 4.320 0.001 0.000 0.216 23 A C 1.202 178.787 177.584 0.002 0.000 1.170 23 A CA 0.260 52.298 52.037 0.002 0.000 0.645 23 A CB -0.042 18.959 19.000 0.002 0.000 0.816 23 A HN 0.299 nan 8.150 nan 0.000 0.447 24 I N 0.549 121.120 120.570 0.002 0.000 2.517 24 I HA 0.131 4.302 4.170 0.001 0.000 0.285 24 I C 1.690 177.809 176.117 0.002 0.000 1.106 24 I CA -0.169 61.133 61.300 0.003 0.000 1.402 24 I CB 1.191 39.193 38.000 0.003 0.000 1.399 24 I HN 0.262 nan 8.210 nan 0.000 0.535 25 G N 7.447 116.249 108.800 0.003 0.000 2.605 25 G HA2 -0.002 3.958 3.960 0.001 0.000 0.215 25 G HA3 -0.002 3.958 3.960 0.001 0.000 0.215 25 G C 0.392 175.293 174.900 0.002 0.000 1.279 25 G CA 0.163 45.264 45.100 0.002 0.000 0.831 25 G HN 0.578 nan 8.290 nan 0.000 0.560 26 K N -0.277 120.125 120.400 0.002 0.000 2.259 26 K HA 0.641 4.961 4.320 0.001 0.000 0.249 26 K C -1.911 174.691 176.600 0.002 0.000 0.942 26 K CA -0.969 55.319 56.287 0.002 0.000 0.816 26 K CB 2.827 35.328 32.500 0.002 0.000 1.155 26 K HN 0.144 nan 8.250 nan 0.000 0.428 27 L N 1.555 122.779 121.223 0.002 0.000 2.305 27 L HA 0.288 4.629 4.340 0.001 0.000 0.284 27 L C -0.875 175.996 176.870 0.002 0.000 1.013 27 L CA -0.101 54.740 54.840 0.002 0.000 0.819 27 L CB 1.240 43.300 42.059 0.002 0.000 1.227 27 L HN 0.595 nan 8.230 nan 0.000 0.417 28 E N 6.355 126.556 120.200 0.002 0.000 2.092 28 E HA 0.409 4.760 4.350 0.001 0.000 0.271 28 E C -0.947 175.654 176.600 0.001 0.000 0.919 28 E CA -0.331 56.069 56.400 0.001 0.000 0.760 28 E CB 1.618 31.318 29.700 0.001 0.000 1.106 28 E HN 0.531 nan 8.360 nan 0.000 0.408 29 I N 4.414 124.985 120.570 0.000 0.000 2.359 29 I HA 0.363 4.534 4.170 0.001 0.000 0.294 29 I C -0.083 176.034 176.117 -0.001 0.000 0.987 29 I CA -0.636 60.664 61.300 0.000 0.000 1.225 29 I CB 1.035 39.035 38.000 0.000 0.000 1.366 29 I HN 0.357 nan 8.210 nan 0.000 0.466 30 I N 7.637 128.206 120.570 -0.001 0.000 2.411 30 I HA 0.335 4.506 4.170 0.001 0.000 0.284 30 I C -2.372 173.743 176.117 -0.002 0.000 1.012 30 I CA -2.034 59.264 61.300 -0.002 0.000 1.119 30 I CB 1.520 39.518 38.000 -0.003 0.000 1.261 30 I HN 0.222 nan 8.210 nan 0.000 0.448 31 P HA -0.011 nan 4.420 nan 0.000 0.267 31 P C -0.172 177.127 177.300 -0.003 0.000 1.201 31 P CA -0.136 62.962 63.100 -0.002 0.000 0.775 31 P CB 0.556 32.255 31.700 -0.002 0.000 0.854 32 A N 2.365 125.184 122.820 -0.003 0.000 2.540 32 A HA 0.416 4.737 4.320 0.001 0.000 0.239 32 A C 0.694 178.275 177.584 -0.004 0.000 1.061 32 A CA 0.596 52.631 52.037 -0.003 0.000 0.758 32 A CB -0.565 18.433 19.000 -0.003 0.000 0.991 32 A HN 0.595 nan 8.150 nan 0.000 0.502 33 S N 1.526 117.223 115.700 -0.004 0.000 2.810 33 S HA 0.539 5.009 4.470 0.001 0.000 0.315 33 S C 0.660 175.257 174.600 -0.004 0.000 1.138 33 S CA -0.152 58.045 58.200 -0.004 0.000 0.889 33 S CB 0.600 63.797 63.200 -0.005 0.000 1.236 33 S HN 1.141 nan 8.310 nan 0.000 0.548 34 L N 1.312 122.533 121.223 -0.004 0.000 2.056 34 L HA 0.117 4.457 4.340 0.001 0.000 0.207 34 L C 2.244 179.110 176.870 -0.005 0.000 1.078 34 L CA 2.119 56.957 54.840 -0.004 0.000 0.749 34 L CB -1.142 40.915 42.059 -0.004 0.000 0.901 34 L HN 0.781 nan 8.230 nan 0.000 0.433 35 S N -2.092 113.604 115.700 -0.006 0.000 2.414 35 S HA -0.048 4.422 4.470 0.001 0.000 0.227 35 S C 0.950 175.544 174.600 -0.009 0.000 1.022 35 S CA 0.833 59.029 58.200 -0.007 0.000 0.958 35 S CB -0.418 62.777 63.200 -0.008 0.000 0.797 35 S HN 0.544 nan 8.310 nan 0.000 0.493 36 c N 4.363 122.957 118.600 -0.009 0.000 2.814 36 c HA 0.410 4.981 4.570 0.001 0.000 0.269 36 c C -2.512 171.573 174.090 -0.008 0.000 1.090 36 c CA -2.207 54.116 56.329 -0.010 0.000 1.492 36 c CB 0.548 43.052 42.510 -0.011 0.000 1.825 36 c HN 0.231 nan 8.230 nan 0.000 0.442 37 P HA 0.045 nan 4.420 nan 0.000 0.262 37 P C -0.359 176.938 177.300 -0.005 0.000 1.647 37 P CA 0.723 63.820 63.100 -0.005 0.000 0.865 37 P CB -0.684 31.012 31.700 -0.005 0.000 1.834 38 R N -2.477 118.019 120.500 -0.005 0.000 2.753 38 R HA 0.453 4.794 4.340 0.001 0.000 0.272 38 R C -1.692 174.605 176.300 -0.004 0.000 1.034 38 R CA -1.019 55.079 56.100 -0.005 0.000 0.869 38 R CB 0.194 30.491 30.300 -0.005 0.000 1.264 38 R HN -0.267 nan 8.270 nan 0.000 0.481 39 V N 1.733 121.646 119.914 -0.003 0.000 2.583 39 V HA 0.225 4.345 4.120 0.001 0.000 0.287 39 V C 0.111 176.204 176.094 -0.003 0.000 1.051 39 V CA -0.082 62.217 62.300 -0.003 0.000 1.010 39 V CB 1.238 33.060 31.823 -0.001 0.000 0.988 39 V HN 0.651 nan 8.190 nan 0.000 0.478 40 E N 4.940 125.138 120.200 -0.003 0.000 2.171 40 E HA 0.556 4.907 4.350 0.001 0.000 0.271 40 E C -1.082 175.518 176.600 -0.001 0.000 0.916 40 E CA -0.536 55.862 56.400 -0.003 0.000 0.774 40 E CB 2.619 32.316 29.700 -0.005 0.000 1.128 40 E HN 0.502 nan 8.360 nan 0.000 0.403 41 I N 4.434 125.005 120.570 0.001 0.000 2.420 41 I HA 0.350 4.520 4.170 0.001 0.000 0.282 41 I C -0.550 175.569 176.117 0.004 0.000 1.019 41 I CA -0.557 60.744 61.300 0.002 0.000 1.130 41 I CB 0.951 38.953 38.000 0.003 0.000 1.262 41 I HN 0.346 nan 8.210 nan 0.000 0.454 42 I N 5.847 126.419 120.570 0.004 0.000 2.355 42 I HA 0.532 4.702 4.170 0.001 0.000 0.288 42 I C 0.324 176.444 176.117 0.005 0.000 0.999 42 I CA -0.336 60.967 61.300 0.005 0.000 1.163 42 I CB 1.693 39.695 38.000 0.004 0.000 1.316 42 I HN 0.552 nan 8.210 nan 0.000 0.454 43 A N 4.169 126.993 122.820 0.006 0.000 2.312 43 A HA 0.755 5.075 4.320 0.001 0.000 0.326 43 A C -0.106 177.482 177.584 0.006 0.000 1.172 43 A CA -0.396 51.644 52.037 0.006 0.000 0.821 43 A CB 0.780 19.783 19.000 0.006 0.000 1.166 43 A HN 0.603 nan 8.150 nan 0.000 0.493 44 T N 4.518 119.075 114.554 0.005 0.000 2.821 44 T HA 0.359 4.709 4.350 0.001 0.000 0.307 44 T C -0.058 174.644 174.700 0.004 0.000 1.034 44 T CA -0.374 61.729 62.100 0.005 0.000 0.953 44 T CB 0.110 68.981 68.868 0.004 0.000 0.968 44 T HN 0.540 nan 8.240 nan 0.000 0.462 45 M N 2.966 122.569 119.600 0.005 0.000 2.217 45 M HA 0.259 4.739 4.480 0.001 0.000 0.352 45 M C 1.364 177.665 176.300 0.003 0.000 1.376 45 M CA -0.761 54.541 55.300 0.004 0.000 1.107 45 M CB 0.463 33.066 32.600 0.004 0.000 1.723 45 M HN 0.291 nan 8.290 nan 0.000 0.461 46 K N 2.032 122.434 120.400 0.003 0.000 2.362 46 K HA -0.094 4.226 4.320 0.001 0.000 0.202 46 K C 0.420 177.021 176.600 0.002 0.000 1.045 46 K CA 1.073 57.361 56.287 0.002 0.000 0.936 46 K CB -0.145 32.356 32.500 0.002 0.000 0.747 46 K HN 0.464 nan 8.250 nan 0.000 0.467 47 K N 1.520 121.922 120.400 0.002 0.000 2.095 47 K HA -0.018 4.302 4.320 0.001 0.000 0.258 47 K C -0.582 176.019 176.600 0.002 0.000 1.120 47 K CA 0.179 56.468 56.287 0.002 0.000 1.026 47 K CB -0.286 32.215 32.500 0.002 0.000 1.256 47 K HN 0.210 nan 8.250 nan 0.000 0.360 48 N N 2.832 121.534 118.700 0.002 0.000 2.828 48 N HA -0.205 4.535 4.740 0.001 0.000 0.248 48 N C -1.047 174.464 175.510 0.003 0.000 1.044 48 N CA 1.400 54.451 53.050 0.002 0.000 0.851 48 N CB -0.985 37.503 38.487 0.002 0.000 1.136 48 N HN 0.766 nan 8.380 nan 0.000 0.572 49 D N -0.056 120.345 120.400 0.003 0.000 2.699 49 D HA -0.193 4.447 4.640 0.001 0.000 0.239 49 D C 0.195 176.498 176.300 0.005 0.000 1.136 49 D CA 1.204 55.206 54.000 0.004 0.000 0.668 49 D CB -1.077 39.725 40.800 0.003 0.000 1.060 49 D HN 0.657 nan 8.370 nan 0.000 0.429 50 E N 0.766 120.969 120.200 0.005 0.000 2.257 50 E HA 0.075 4.426 4.350 0.001 0.000 0.278 50 E C -0.110 176.495 176.600 0.008 0.000 1.049 50 E CA -0.033 56.371 56.400 0.006 0.000 0.876 50 E CB 0.581 30.284 29.700 0.006 0.000 1.035 50 E HN 0.227 nan 8.360 nan 0.000 0.419 51 Q N 4.006 123.812 119.800 0.010 0.000 2.267 51 Q HA 0.245 4.586 4.340 0.001 0.000 0.255 51 Q C -0.434 175.575 176.000 0.015 0.000 0.923 51 Q CA -0.158 55.652 55.803 0.011 0.000 0.925 51 Q CB 1.218 29.962 28.738 0.011 0.000 1.195 51 Q HN 0.478 nan 8.270 nan 0.000 0.417 52 R N 0.563 121.071 120.500 0.014 0.000 2.574 52 R HA 0.538 4.879 4.340 0.001 0.000 0.288 52 R C -1.357 174.954 176.300 0.018 0.000 1.004 52 R CA -0.699 55.413 56.100 0.018 0.000 0.895 52 R CB 0.719 31.028 30.300 0.015 0.000 1.191 52 R HN 0.443 nan 8.270 nan 0.000 0.444 53 c N 4.598 123.212 118.600 0.024 0.000 2.435 53 c HA 0.447 5.017 4.570 0.001 0.000 0.375 53 c C 0.370 174.472 174.090 0.020 0.000 1.281 53 c CA -0.310 56.031 56.329 0.020 0.000 1.963 53 c CB -0.523 42.001 42.510 0.022 0.000 2.490 53 c HN 0.651 nan 8.230 nan 0.000 0.557 54 L N 3.183 124.414 121.223 0.013 0.000 2.304 54 L HA 0.519 4.859 4.340 0.001 0.000 0.268 54 L C 0.145 177.021 176.870 0.010 0.000 1.010 54 L CA -0.631 54.216 54.840 0.012 0.000 0.813 54 L CB 0.671 42.735 42.059 0.009 0.000 1.315 54 L HN 0.545 nan 8.230 nan 0.000 0.445 55 N N 1.905 120.611 118.700 0.010 0.000 2.414 55 N HA 0.209 4.949 4.740 0.001 0.000 0.256 55 N C -1.857 173.657 175.510 0.006 0.000 1.029 55 N CA -1.949 51.106 53.050 0.008 0.000 0.948 55 N CB 1.586 40.079 38.487 0.009 0.000 1.102 55 N HN 0.307 nan 8.380 nan 0.000 0.496 56 P HA -0.060 nan 4.420 nan 0.000 0.223 56 P C 0.572 177.874 177.300 0.003 0.000 1.151 56 P CA 0.856 63.957 63.100 0.003 0.000 0.787 56 P CB 0.638 32.340 31.700 0.002 0.000 0.788 57 E N 0.135 120.337 120.200 0.003 0.000 2.427 57 E HA -0.001 4.349 4.350 0.001 0.000 0.196 57 E C 0.663 177.265 176.600 0.003 0.000 1.028 57 E CA -0.006 56.395 56.400 0.003 0.000 0.864 57 E CB -0.237 29.465 29.700 0.003 0.000 0.813 57 E HN 0.046 nan 8.360 nan 0.000 0.514 58 S N 0.175 115.877 115.700 0.004 0.000 2.505 58 S HA 0.057 4.528 4.470 0.001 0.000 0.276 58 S C 0.871 175.472 174.600 0.003 0.000 1.274 58 S CA -0.423 57.779 58.200 0.004 0.000 1.053 58 S CB 0.673 63.876 63.200 0.005 0.000 0.919 58 S HN 0.123 nan 8.310 nan 0.000 0.490 59 K N 2.947 123.349 120.400 0.003 0.000 2.015 59 K HA -0.149 4.172 4.320 0.001 0.000 0.216 59 K C 2.134 178.735 176.600 0.002 0.000 1.052 59 K CA 2.269 58.557 56.287 0.002 0.000 0.937 59 K CB -0.840 31.661 32.500 0.002 0.000 0.719 59 K HN 0.672 nan 8.250 nan 0.000 0.446 60 T N 1.872 116.428 114.554 0.002 0.000 2.635 60 T HA -0.168 4.182 4.350 0.001 0.000 0.267 60 T C 1.858 176.559 174.700 0.003 0.000 1.040 60 T CA 1.512 63.613 62.100 0.002 0.000 1.156 60 T CB -0.218 68.652 68.868 0.003 0.000 0.863 60 T HN 0.094 nan 8.240 nan 0.000 0.430 61 I N 1.345 121.917 120.570 0.003 0.000 2.185 61 I HA -0.207 3.963 4.170 0.001 0.000 0.246 61 I C 2.301 178.420 176.117 0.003 0.000 1.088 61 I CA 1.689 62.991 61.300 0.003 0.000 1.347 61 I CB -1.040 36.962 38.000 0.004 0.000 1.041 61 I HN 0.366 nan 8.210 nan 0.000 0.415 62 K N 0.446 120.847 120.400 0.002 0.000 2.057 62 K HA -0.165 4.155 4.320 0.001 0.000 0.207 62 K C 1.894 178.495 176.600 0.002 0.000 1.049 62 K CA 1.283 57.572 56.287 0.002 0.000 0.931 62 K CB -0.195 32.306 32.500 0.002 0.000 0.714 62 K HN 0.374 nan 8.250 nan 0.000 0.440 63 N N 1.539 120.240 118.700 0.002 0.000 2.025 63 N HA -0.191 4.549 4.740 0.001 0.000 0.194 63 N C 1.920 177.431 175.510 0.002 0.000 1.044 63 N CA 1.011 54.062 53.050 0.002 0.000 0.851 63 N CB -0.497 37.991 38.487 0.002 0.000 1.036 63 N HN 0.131 nan 8.380 nan 0.000 0.422 64 L N 0.850 122.074 121.223 0.002 0.000 2.012 64 L HA -0.192 4.148 4.340 0.001 0.000 0.210 64 L C 2.487 179.358 176.870 0.002 0.000 1.073 64 L CA 1.204 56.045 54.840 0.002 0.000 0.748 64 L CB -0.204 41.856 42.059 0.002 0.000 0.891 64 L HN 0.206 nan 8.230 nan 0.000 0.431 65 M N 0.562 120.163 119.600 0.002 0.000 2.286 65 M HA -0.246 4.234 4.480 0.001 0.000 0.262 65 M C 0.553 176.853 176.300 0.001 0.000 1.071 65 M CA 1.833 57.133 55.300 0.002 0.000 1.091 65 M CB -0.211 32.390 32.600 0.002 0.000 1.260 65 M HN 0.077 nan 8.290 nan 0.000 0.442 66 K N 1.995 122.396 120.400 0.001 0.000 2.079 66 K HA 0.384 4.704 4.320 0.001 0.000 0.255 66 K C 0.125 176.726 176.600 0.001 0.000 1.114 66 K CA 0.172 56.459 56.287 0.001 0.000 1.056 66 K CB -1.077 31.424 32.500 0.001 0.000 1.176 66 K HN 0.560 nan 8.250 nan 0.000 0.353 67 A N 0.000 122.821 122.820 0.001 0.000 2.254 67 A HA 0.000 4.320 4.320 0.001 0.000 0.244 67 A CA 0.000 52.038 52.037 0.001 0.000 0.836 67 A CB 0.000 19.000 19.000 0.001 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486