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_A DATA FIRST_RESID 1 DATA SEQUENCE IPLARTVRcN cIHIDDGPVR MRAIGKLEII PASLScPRVE IIATMKKNDE DATA SEQUENCE QRcLNPESKT IKNLMKAF 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 0.000 176.116 176.117 -0.001 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 2 P HA 0.596 nan 4.420 nan 0.000 0.245 2 P C 0.099 177.398 177.300 -0.001 0.000 1.199 2 P CA 0.398 63.497 63.100 -0.001 0.000 0.807 2 P CB 1.620 33.319 31.700 -0.002 0.000 1.002 3 L N -2.251 118.971 121.223 -0.002 0.000 3.076 3 L HA 0.551 4.892 4.340 0.001 0.000 0.298 3 L C -1.607 175.261 176.870 -0.003 0.000 0.928 3 L CA -0.846 53.992 54.840 -0.002 0.000 1.047 3 L CB 0.699 42.757 42.059 -0.002 0.000 1.632 3 L HN -0.205 nan 8.230 nan 0.000 0.356 4 A N 1.540 124.358 122.820 -0.003 0.000 2.320 4 A HA 0.648 4.969 4.320 0.001 0.000 0.287 4 A C -0.607 176.974 177.584 -0.005 0.000 1.181 4 A CA -0.151 51.883 52.037 -0.004 0.000 0.831 4 A CB 0.460 19.458 19.000 -0.004 0.000 1.102 4 A HN 0.505 nan 8.150 nan 0.000 0.513 5 R N 2.269 122.765 120.500 -0.007 0.000 2.460 5 R HA 0.407 4.748 4.340 0.001 0.000 0.303 5 R C -0.811 175.483 176.300 -0.009 0.000 0.968 5 R CA -0.306 55.790 56.100 -0.007 0.000 0.889 5 R CB 1.087 31.383 30.300 -0.007 0.000 1.123 5 R HN 0.683 nan 8.270 nan 0.000 0.455 6 T N 3.217 117.766 114.554 -0.008 0.000 2.834 6 T HA 0.254 4.605 4.350 0.001 0.000 0.298 6 T C -0.258 174.435 174.700 -0.011 0.000 0.966 6 T CA -0.164 61.930 62.100 -0.010 0.000 1.141 6 T CB 0.800 69.663 68.868 -0.008 0.000 0.905 6 T HN 0.260 nan 8.240 nan 0.000 0.535 7 V N 3.474 123.379 119.914 -0.014 0.000 3.007 7 V HA 0.626 4.747 4.120 0.001 0.000 0.311 7 V C -0.257 175.826 176.094 -0.019 0.000 1.120 7 V CA -1.182 61.108 62.300 -0.016 0.000 0.980 7 V CB 2.470 34.282 31.823 -0.018 0.000 1.033 7 V HN 0.782 nan 8.190 nan 0.000 0.429 8 R N 1.939 122.428 120.500 -0.018 0.000 2.412 8 R HA 0.720 5.061 4.340 0.001 0.000 0.304 8 R C -1.454 174.834 176.300 -0.021 0.000 1.066 8 R CA -0.010 56.079 56.100 -0.020 0.000 0.923 8 R CB 0.954 31.245 30.300 -0.015 0.000 1.156 8 R HN 0.834 nan 8.270 nan 0.000 0.513 9 c N 2.098 120.682 118.600 -0.027 0.000 2.848 9 c HA 0.432 5.002 4.570 0.001 0.000 0.317 9 c C 1.381 175.453 174.090 -0.029 0.000 1.260 9 c CA -0.916 55.397 56.329 -0.027 0.000 1.656 9 c CB 2.223 44.714 42.510 -0.031 0.000 2.174 9 c HN 0.869 nan 8.230 nan 0.000 0.479 10 N N -0.184 118.502 118.700 -0.024 0.000 2.171 10 N HA -0.059 4.682 4.740 0.001 0.000 0.184 10 N C 0.124 175.618 175.510 -0.026 0.000 1.021 10 N CA 1.131 54.169 53.050 -0.020 0.000 0.854 10 N CB 0.092 38.571 38.487 -0.013 0.000 0.994 10 N HN 0.632 nan 8.380 nan 0.000 0.426 11 c N 1.065 119.647 118.600 -0.030 0.000 2.325 11 c HA 0.373 4.944 4.570 0.001 0.000 0.347 11 c C 1.982 176.022 174.090 -0.083 0.000 1.263 11 c CA -0.697 55.609 56.329 -0.038 0.000 1.806 11 c CB -0.433 42.065 42.510 -0.020 0.000 2.405 11 c HN 0.319 nan 8.230 nan 0.000 0.537 12 I N 0.917 121.394 120.570 -0.154 0.000 3.194 12 I HA 0.073 4.244 4.170 0.001 0.000 0.271 12 I C 0.260 176.146 176.117 -0.386 0.000 1.150 12 I CA 0.377 61.485 61.300 -0.320 0.000 1.440 12 I CB -0.015 37.682 38.000 -0.506 0.000 1.276 12 I HN 0.689 nan 8.210 nan 0.000 0.457 13 H N 1.796 120.866 119.070 -0.000 0.000 2.476 13 H HA 0.406 4.963 4.556 0.002 0.000 0.328 13 H C -0.532 174.797 175.328 0.001 0.000 1.073 13 H CA -0.683 55.365 56.048 0.000 0.000 1.229 13 H CB 1.611 31.373 29.762 0.000 0.000 1.432 13 H HN -0.079 nan 8.280 nan 0.000 0.477 14 I N 2.884 123.515 120.570 0.101 0.000 2.297 14 I HA -0.003 4.168 4.170 0.001 0.000 0.291 14 I C 0.392 176.543 176.117 0.056 0.000 1.033 14 I CA -0.599 60.735 61.300 0.058 0.000 1.253 14 I CB 0.677 38.697 38.000 0.033 0.000 1.396 14 I HN 0.737 nan 8.210 nan 0.000 0.476 15 D N 6.200 126.628 120.400 0.047 0.000 2.367 15 D HA -0.066 4.575 4.640 0.001 0.000 0.255 15 D C 0.433 176.747 176.300 0.023 0.000 1.300 15 D CA 0.166 54.185 54.000 0.032 0.000 0.959 15 D CB 0.469 41.284 40.800 0.026 0.000 1.064 15 D HN 0.347 nan 8.370 nan 0.000 0.509 16 D N 2.704 123.117 120.400 0.021 0.000 2.344 16 D HA 0.105 4.746 4.640 0.001 0.000 0.242 16 D C 0.901 177.208 176.300 0.013 0.000 1.159 16 D CA -0.094 53.916 54.000 0.017 0.000 0.859 16 D CB 0.061 40.870 40.800 0.016 0.000 0.925 16 D HN 0.525 nan 8.370 nan 0.000 0.510 17 G N 1.245 110.052 108.800 0.012 0.000 2.631 17 G HA2 0.275 4.236 3.960 0.001 0.000 0.271 17 G HA3 0.275 4.236 3.960 0.001 0.000 0.271 17 G C -2.124 172.782 174.900 0.009 0.000 1.302 17 G CA -0.595 44.510 45.100 0.009 0.000 1.002 17 G HN 0.096 nan 8.290 nan 0.000 0.519 18 P HA 0.693 nan 4.420 nan 0.000 0.286 18 P C -0.846 176.459 177.300 0.009 0.000 1.292 18 P CA -0.615 62.490 63.100 0.008 0.000 0.842 18 P CB 2.479 34.182 31.700 0.006 0.000 1.207 19 V N -0.888 119.031 119.914 0.009 0.000 3.276 19 V HA 0.575 4.696 4.120 0.001 0.000 0.288 19 V C -1.670 174.430 176.094 0.010 0.000 1.727 19 V CA -0.695 61.611 62.300 0.010 0.000 1.022 19 V CB 2.195 34.025 31.823 0.011 0.000 1.162 19 V HN 1.024 nan 8.190 nan 0.000 0.483 20 R N 0.767 121.274 120.500 0.011 0.000 2.741 20 R HA 0.493 4.834 4.340 0.001 0.000 0.276 20 R C -1.431 174.876 176.300 0.013 0.000 1.028 20 R CA -0.909 55.198 56.100 0.012 0.000 0.865 20 R CB 1.239 31.545 30.300 0.009 0.000 1.268 20 R HN 0.537 nan 8.270 nan 0.000 0.475 21 M N 2.049 121.657 119.600 0.014 0.000 3.742 21 M HA 0.267 4.747 4.480 0.001 0.000 0.197 21 M C 0.351 176.657 176.300 0.011 0.000 1.417 21 M CA -0.076 55.233 55.300 0.015 0.000 1.653 21 M CB -0.393 32.219 32.600 0.020 0.000 1.079 21 M HN 0.314 nan 8.290 nan 0.000 0.558 22 R N 1.465 121.970 120.500 0.009 0.000 2.604 22 R HA 0.843 5.184 4.340 0.001 0.000 0.287 22 R C 0.271 176.576 176.300 0.009 0.000 0.970 22 R CA 0.661 56.766 56.100 0.008 0.000 0.946 22 R CB 1.072 31.376 30.300 0.006 0.000 1.127 22 R HN 0.485 nan 8.270 nan 0.000 0.473 23 A N 2.970 125.795 122.820 0.008 0.000 5.585 23 A HA -0.275 4.046 4.320 0.001 0.000 0.295 23 A C 0.426 178.017 177.584 0.011 0.000 1.985 23 A CA 0.980 53.022 52.037 0.009 0.000 0.716 23 A CB -2.096 16.909 19.000 0.008 0.000 1.237 23 A HN 1.274 nan 8.150 nan 0.000 0.371 24 I N -1.610 118.966 120.570 0.011 0.000 7.369 24 I HA -0.250 3.920 4.170 0.001 0.000 0.126 24 I C 1.382 177.507 176.117 0.013 0.000 1.710 24 I CA 0.762 62.070 61.300 0.013 0.000 2.273 24 I CB -2.085 35.925 38.000 0.016 0.000 3.400 24 I HN 1.599 nan 8.210 nan 0.000 0.235 25 G N 4.583 113.390 108.800 0.011 0.000 2.469 25 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 25 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 25 G C 0.730 175.637 174.900 0.011 0.000 1.150 25 G CA 1.530 46.636 45.100 0.010 0.000 0.763 25 G HN 0.585 nan 8.290 nan 0.000 0.561 26 K N -1.596 118.811 120.400 0.011 0.000 2.551 26 K HA 0.558 4.879 4.320 0.001 0.000 0.269 26 K C -2.325 174.282 176.600 0.010 0.000 0.949 26 K CA -0.922 55.371 56.287 0.010 0.000 0.849 26 K CB 1.799 34.303 32.500 0.007 0.000 1.411 26 K HN 0.022 nan 8.250 nan 0.000 0.432 27 L N 2.592 123.821 121.223 0.009 0.000 2.406 27 L HA 0.427 4.768 4.340 0.001 0.000 0.270 27 L C -1.369 175.500 176.870 -0.001 0.000 0.982 27 L CA 0.008 54.852 54.840 0.007 0.000 0.843 27 L CB 1.705 43.772 42.059 0.013 0.000 1.225 27 L HN 0.627 nan 8.230 nan 0.000 0.412 28 E N 5.543 125.741 120.200 -0.003 0.000 2.216 28 E HA 0.535 4.886 4.350 0.001 0.000 0.279 28 E C -0.972 175.620 176.600 -0.013 0.000 0.997 28 E CA -0.401 55.993 56.400 -0.009 0.000 0.817 28 E CB 2.070 31.766 29.700 -0.007 0.000 1.096 28 E HN 0.506 nan 8.360 nan 0.000 0.393 29 I N 4.318 124.876 120.570 -0.021 0.000 2.410 29 I HA 0.337 4.507 4.170 0.001 0.000 0.286 29 I C -0.592 175.510 176.117 -0.025 0.000 1.009 29 I CA -0.529 60.756 61.300 -0.025 0.000 1.111 29 I CB 1.159 39.136 38.000 -0.038 0.000 1.262 29 I HN 0.352 nan 8.210 nan 0.000 0.443 30 I N 8.149 128.707 120.570 -0.020 0.000 2.354 30 I HA 0.343 4.513 4.170 0.001 0.000 0.286 30 I C -2.233 173.872 176.117 -0.019 0.000 1.007 30 I CA -1.921 59.368 61.300 -0.019 0.000 1.167 30 I CB 1.475 39.466 38.000 -0.016 0.000 1.320 30 I HN 0.201 nan 8.210 nan 0.000 0.458 31 P HA -0.023 nan 4.420 nan 0.000 0.270 31 P C -0.350 176.940 177.300 -0.016 0.000 1.221 31 P CA -0.213 62.875 63.100 -0.020 0.000 0.788 31 P CB 0.523 32.210 31.700 -0.022 0.000 0.904 32 A N 1.647 124.459 122.820 -0.014 0.000 2.511 32 A HA 0.437 4.758 4.320 0.001 0.000 0.242 32 A C 0.612 178.189 177.584 -0.012 0.000 1.069 32 A CA 0.512 52.541 52.037 -0.012 0.000 0.763 32 A CB -0.612 18.382 19.000 -0.011 0.000 1.001 32 A HN 0.568 nan 8.150 nan 0.000 0.498 33 S N 1.605 117.298 115.700 -0.012 0.000 2.745 33 S HA 0.515 4.985 4.470 0.001 0.000 0.306 33 S C 0.624 175.218 174.600 -0.010 0.000 1.137 33 S CA -0.240 57.954 58.200 -0.011 0.000 0.900 33 S CB 0.744 63.937 63.200 -0.011 0.000 1.176 33 S HN 1.171 nan 8.310 nan 0.000 0.520 34 L N 1.178 122.395 121.223 -0.009 0.000 2.141 34 L HA 0.120 4.460 4.340 0.001 0.000 0.209 34 L C 2.344 179.209 176.870 -0.009 0.000 1.094 34 L CA 2.143 56.978 54.840 -0.008 0.000 0.763 34 L CB -0.972 41.082 42.059 -0.008 0.000 0.908 34 L HN 0.837 nan 8.230 nan 0.000 0.437 35 S N -2.281 113.414 115.700 -0.010 0.000 2.388 35 S HA -0.019 4.451 4.470 0.001 0.000 0.223 35 S C 0.854 175.446 174.600 -0.013 0.000 1.034 35 S CA 0.586 58.780 58.200 -0.011 0.000 0.963 35 S CB -0.197 62.997 63.200 -0.011 0.000 0.827 35 S HN 0.533 nan 8.310 nan 0.000 0.481 36 c N 3.882 122.474 118.600 -0.013 0.000 2.356 36 c HA 0.581 5.152 4.570 0.001 0.000 0.324 36 c C -2.505 171.578 174.090 -0.012 0.000 1.167 36 c CA -2.037 54.284 56.329 -0.014 0.000 1.420 36 c CB 1.256 43.757 42.510 -0.016 0.000 2.036 36 c HN 0.329 nan 8.230 nan 0.000 0.435 37 P HA 0.166 nan 4.420 nan 0.000 0.235 37 P C -0.675 176.619 177.300 -0.009 0.000 1.725 37 P CA 0.251 63.345 63.100 -0.010 0.000 0.894 37 P CB -0.478 31.217 31.700 -0.009 0.000 1.704 38 R N -2.516 117.977 120.500 -0.010 0.000 2.644 38 R HA 0.401 4.742 4.340 0.001 0.000 0.257 38 R C -1.255 175.039 176.300 -0.010 0.000 1.082 38 R CA -0.938 55.156 56.100 -0.009 0.000 0.927 38 R CB -0.209 30.086 30.300 -0.008 0.000 1.258 38 R HN -0.303 nan 8.270 nan 0.000 0.459 39 V N 2.220 122.128 119.914 -0.010 0.000 2.763 39 V HA 0.104 4.225 4.120 0.001 0.000 0.306 39 V C 0.344 176.432 176.094 -0.010 0.000 1.059 39 V CA 0.262 62.555 62.300 -0.011 0.000 1.138 39 V CB 0.647 32.463 31.823 -0.012 0.000 0.940 39 V HN 0.705 nan 8.190 nan 0.000 0.489 40 E N 4.391 124.584 120.200 -0.011 0.000 2.195 40 E HA 0.610 4.961 4.350 0.001 0.000 0.271 40 E C -1.020 175.575 176.600 -0.008 0.000 0.923 40 E CA -0.663 55.732 56.400 -0.009 0.000 0.790 40 E CB 2.576 32.270 29.700 -0.011 0.000 1.155 40 E HN 0.487 nan 8.360 nan 0.000 0.402 41 I N 3.872 124.441 120.570 -0.003 0.000 2.493 41 I HA 0.323 4.493 4.170 0.001 0.000 0.279 41 I C -0.637 175.482 176.117 0.003 0.000 1.045 41 I CA -0.481 60.818 61.300 -0.001 0.000 1.106 41 I CB 0.926 38.927 38.000 0.002 0.000 1.216 41 I HN 0.354 nan 8.210 nan 0.000 0.459 42 I N 5.394 125.965 120.570 0.002 0.000 2.312 42 I HA 0.510 4.681 4.170 0.001 0.000 0.290 42 I C 0.507 176.627 176.117 0.006 0.000 1.008 42 I CA -0.293 61.010 61.300 0.005 0.000 1.226 42 I CB 1.567 39.568 38.000 0.003 0.000 1.371 42 I HN 0.554 nan 8.210 nan 0.000 0.468 43 A N 4.288 127.114 122.820 0.009 0.000 2.305 43 A HA 0.678 4.998 4.320 0.001 0.000 0.322 43 A C -0.057 177.533 177.584 0.010 0.000 1.187 43 A CA -0.414 51.630 52.037 0.010 0.000 0.825 43 A CB 0.733 19.741 19.000 0.012 0.000 1.164 43 A HN 0.635 nan 8.150 nan 0.000 0.498 44 T N 4.965 119.525 114.554 0.009 0.000 3.029 44 T HA 0.259 4.610 4.350 0.001 0.000 0.346 44 T C 0.243 174.948 174.700 0.009 0.000 1.211 44 T CA -0.379 61.726 62.100 0.009 0.000 1.009 44 T CB -0.299 68.573 68.868 0.007 0.000 1.084 44 T HN 0.588 nan 8.240 nan 0.000 0.536 45 M N 2.832 122.438 119.600 0.009 0.000 2.255 45 M HA -0.000 4.481 4.480 0.001 0.000 0.356 45 M C 1.756 178.060 176.300 0.008 0.000 1.338 45 M CA 0.234 55.539 55.300 0.008 0.000 0.962 45 M CB -0.113 32.492 32.600 0.008 0.000 1.877 45 M HN 0.567 nan 8.290 nan 0.000 0.463 46 K N 3.400 123.805 120.400 0.008 0.000 2.189 46 K HA -0.192 4.129 4.320 0.001 0.000 0.207 46 K C 0.282 176.885 176.600 0.006 0.000 1.046 46 K CA 1.648 57.940 56.287 0.007 0.000 0.928 46 K CB 0.116 32.620 32.500 0.007 0.000 0.720 46 K HN 0.691 nan 8.250 nan 0.000 0.458 47 K N 0.280 120.684 120.400 0.005 0.000 2.240 47 K HA 0.156 4.477 4.320 0.001 0.000 0.271 47 K C -0.523 176.079 176.600 0.004 0.000 1.018 47 K CA -0.410 55.880 56.287 0.005 0.000 0.874 47 K CB 1.118 33.620 32.500 0.004 0.000 1.098 47 K HN 0.038 nan 8.250 nan 0.000 0.458 48 N N 2.166 120.869 118.700 0.004 0.000 3.003 48 N HA -0.178 4.563 4.740 0.001 0.000 0.237 48 N C -0.327 175.186 175.510 0.004 0.000 0.969 48 N CA 1.278 54.330 53.050 0.004 0.000 0.941 48 N CB -1.320 37.169 38.487 0.003 0.000 1.098 48 N HN 1.048 nan 8.380 nan 0.000 0.563 49 D N -0.166 120.237 120.400 0.005 0.000 2.705 49 D HA -0.238 4.403 4.640 0.001 0.000 0.187 49 D C 0.093 176.397 176.300 0.006 0.000 1.015 49 D CA 1.857 55.860 54.000 0.005 0.000 1.030 49 D CB -0.913 39.889 40.800 0.005 0.000 1.100 49 D HN 0.775 nan 8.370 nan 0.000 0.439 50 E N 0.932 121.136 120.200 0.006 0.000 2.652 50 E HA -0.069 4.282 4.350 0.001 0.000 0.255 50 E C -0.219 176.386 176.600 0.009 0.000 0.952 50 E CA 0.750 57.154 56.400 0.008 0.000 0.947 50 E CB 0.316 30.020 29.700 0.006 0.000 0.912 50 E HN 0.282 nan 8.360 nan 0.000 0.489 51 Q N 3.949 123.756 119.800 0.011 0.000 2.282 51 Q HA 0.440 4.781 4.340 0.001 0.000 0.260 51 Q C -0.695 175.316 176.000 0.017 0.000 0.964 51 Q CA -0.641 55.170 55.803 0.013 0.000 0.880 51 Q CB 1.928 30.674 28.738 0.013 0.000 1.286 51 Q HN 0.423 nan 8.270 nan 0.000 0.445 52 R N 1.080 121.590 120.500 0.017 0.000 2.621 52 R HA 0.515 4.855 4.340 0.001 0.000 0.292 52 R C -1.158 175.154 176.300 0.021 0.000 0.969 52 R CA -0.713 55.399 56.100 0.020 0.000 0.887 52 R CB 1.534 31.844 30.300 0.017 0.000 1.180 52 R HN 0.557 nan 8.270 nan 0.000 0.450 53 c N 4.082 122.698 118.600 0.027 0.000 2.325 53 c HA 0.414 4.985 4.570 0.001 0.000 0.347 53 c C 0.077 174.180 174.090 0.021 0.000 1.263 53 c CA -0.665 55.678 56.329 0.022 0.000 1.806 53 c CB -0.093 42.432 42.510 0.025 0.000 2.405 53 c HN 0.487 nan 8.230 nan 0.000 0.537 54 L N 3.879 125.111 121.223 0.015 0.000 2.334 54 L HA 0.393 4.734 4.340 0.001 0.000 0.275 54 L C 0.391 177.269 176.870 0.012 0.000 1.036 54 L CA -0.016 54.833 54.840 0.015 0.000 0.807 54 L CB 0.566 42.634 42.059 0.014 0.000 1.231 54 L HN 0.634 nan 8.230 nan 0.000 0.438 55 N N 4.961 123.669 118.700 0.013 0.000 2.406 55 N HA 0.093 4.834 4.740 0.001 0.000 0.265 55 N C -1.553 173.963 175.510 0.009 0.000 1.203 55 N CA -1.402 51.654 53.050 0.011 0.000 0.945 55 N CB 1.073 39.567 38.487 0.012 0.000 1.165 55 N HN 0.319 nan 8.380 nan 0.000 0.485 56 P HA -0.113 nan 4.420 nan 0.000 0.221 56 P C 0.295 177.599 177.300 0.007 0.000 1.145 56 P CA 1.077 64.180 63.100 0.006 0.000 0.795 56 P CB 0.598 32.298 31.700 0.001 0.000 0.775 57 E N -0.142 120.062 120.200 0.007 0.000 2.442 57 E HA 0.024 4.374 4.350 0.001 0.000 0.195 57 E C 0.807 177.413 176.600 0.009 0.000 1.030 57 E CA 0.162 56.566 56.400 0.007 0.000 0.869 57 E CB -0.220 29.483 29.700 0.006 0.000 0.857 57 E HN 0.134 nan 8.360 nan 0.000 0.505 58 S N 1.290 116.996 115.700 0.010 0.000 2.498 58 S HA 0.034 4.505 4.470 0.001 0.000 0.281 58 S C 1.193 175.800 174.600 0.013 0.000 1.265 58 S CA -0.275 57.932 58.200 0.011 0.000 1.071 58 S CB 0.647 63.855 63.200 0.012 0.000 0.894 58 S HN 0.005 nan 8.310 nan 0.000 0.491 59 K N 3.149 123.556 120.400 0.012 0.000 2.032 59 K HA -0.158 4.163 4.320 0.001 0.000 0.218 59 K C 2.127 178.736 176.600 0.015 0.000 1.054 59 K CA 2.235 58.529 56.287 0.013 0.000 0.941 59 K CB -0.845 31.661 32.500 0.011 0.000 0.720 59 K HN 0.679 nan 8.250 nan 0.000 0.449 60 T N 1.680 116.242 114.554 0.014 0.000 2.624 60 T HA -0.162 4.188 4.350 0.001 0.000 0.268 60 T C 1.827 176.538 174.700 0.019 0.000 1.041 60 T CA 1.488 63.597 62.100 0.015 0.000 1.159 60 T CB -0.152 68.724 68.868 0.013 0.000 0.863 60 T HN 0.092 nan 8.240 nan 0.000 0.434 61 I N 1.051 121.632 120.570 0.018 0.000 2.286 61 I HA -0.106 4.065 4.170 0.001 0.000 0.248 61 I C 2.250 178.383 176.117 0.026 0.000 1.115 61 I CA 1.464 62.777 61.300 0.021 0.000 1.392 61 I CB -1.000 37.010 38.000 0.017 0.000 1.065 61 I HN 0.319 nan 8.210 nan 0.000 0.418 62 K N 0.397 120.812 120.400 0.025 0.000 2.148 62 K HA -0.097 4.224 4.320 0.001 0.000 0.204 62 K C 1.823 178.448 176.600 0.042 0.000 1.050 62 K CA 0.823 57.128 56.287 0.030 0.000 0.942 62 K CB -0.015 32.499 32.500 0.025 0.000 0.724 62 K HN 0.362 nan 8.250 nan 0.000 0.446 63 N N 0.924 119.645 118.700 0.035 0.000 2.290 63 N HA -0.092 4.649 4.740 0.001 0.000 0.179 63 N C 1.780 177.316 175.510 0.044 0.000 1.016 63 N CA 0.568 53.640 53.050 0.037 0.000 0.871 63 N CB 0.003 38.503 38.487 0.023 0.000 0.987 63 N HN 0.049 nan 8.380 nan 0.000 0.431 64 L N 1.331 122.578 121.223 0.040 0.000 2.083 64 L HA -0.019 4.322 4.340 0.001 0.000 0.209 64 L C 2.267 179.180 176.870 0.071 0.000 1.083 64 L CA 1.343 56.209 54.840 0.044 0.000 0.752 64 L CB -0.480 41.599 42.059 0.034 0.000 0.899 64 L HN 0.109 nan 8.230 nan 0.000 0.433 65 M N -0.495 119.149 119.600 0.074 0.000 2.062 65 M HA -0.179 4.302 4.480 0.001 0.000 0.259 65 M C 0.889 177.304 176.300 0.193 0.000 1.076 65 M CA 1.467 56.824 55.300 0.095 0.000 1.122 65 M CB -0.003 32.629 32.600 0.054 0.000 1.312 65 M HN -0.040 nan 8.290 nan 0.000 0.412 66 K N 0.727 121.234 120.400 0.178 0.000 2.652 66 K HA 0.094 4.415 4.320 0.001 0.000 0.239 66 K C -0.100 176.616 176.600 0.194 0.000 1.235 66 K CA 0.327 56.782 56.287 0.279 0.000 1.191 66 K CB -0.290 32.308 32.500 0.163 0.000 1.348 66 K HN 0.438 nan 8.250 nan 0.000 0.239 67 A N 1.523 124.504 122.820 0.268 0.000 2.679 67 A HA 0.225 4.546 4.320 0.001 0.000 0.168 67 A C 0.107 177.745 177.584 0.089 0.000 1.561 67 A CA -0.608 51.433 52.037 0.007 0.000 1.139 67 A CB -0.371 18.645 19.000 0.027 0.000 1.395 67 A HN 0.484 nan 8.150 nan 0.000 0.483 68 F N 0.000 119.951 119.950 0.001 0.000 0.000 68 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 68 F CA 0.000 58.001 58.000 0.001 0.000 0.000 68 F CB 0.000 39.001 39.000 0.001 0.000 0.000 68 F HN 0.000 nan 8.300 nan 0.000 0.000