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_C DATA FIRST_RESID 4 DATA SEQUENCE ARTVRcNcIH IDDGPVRMRA IGKLEIIPAS LScPRVEIIA TMKKNDEQRc DATA SEQUENCE LNPESKTIKN LMKAF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.585 177.584 0.001 0.000 1.274 4 A CA 0.000 52.038 52.037 0.001 0.000 0.836 4 A CB 0.000 19.001 19.000 0.001 0.000 0.831 5 R N -2.396 118.105 120.500 0.001 0.000 2.832 5 R HA 0.676 5.016 4.340 0.001 0.000 0.283 5 R C -1.707 174.594 176.300 0.002 0.000 0.998 5 R CA -0.021 56.080 56.100 0.001 0.000 0.843 5 R CB 1.367 31.668 30.300 0.001 0.000 1.332 5 R HN 1.157 nan 8.270 nan 0.000 0.490 6 T N 0.111 114.665 114.554 0.002 0.000 2.927 6 T HA 0.405 4.756 4.350 0.001 0.000 0.350 6 T C -2.262 172.439 174.700 0.002 0.000 1.746 6 T CA -0.463 61.638 62.100 0.002 0.000 1.081 6 T CB 1.588 70.457 68.868 0.002 0.000 1.551 6 T HN 0.333 nan 8.240 nan 0.000 0.489 7 V N 3.813 123.729 119.914 0.002 0.000 2.711 7 V HA 0.801 4.921 4.120 0.001 0.000 0.304 7 V C -1.414 174.682 176.094 0.003 0.000 1.097 7 V CA -0.623 61.679 62.300 0.002 0.000 0.906 7 V CB 1.912 33.736 31.823 0.002 0.000 1.015 7 V HN 0.856 nan 8.190 nan 0.000 0.427 8 R N 5.098 125.600 120.500 0.003 0.000 2.477 8 R HA 0.588 4.929 4.340 0.001 0.000 0.285 8 R C -0.863 175.439 176.300 0.004 0.000 1.415 8 R CA -0.189 55.913 56.100 0.004 0.000 1.446 8 R CB 0.875 31.177 30.300 0.004 0.000 1.110 8 R HN 0.799 nan 8.270 nan 0.000 0.590 9 c N 0.714 119.317 118.600 0.005 0.000 2.382 9 c HA 0.230 4.800 4.570 0.001 0.000 0.363 9 c C 1.659 175.753 174.090 0.007 0.000 1.213 9 c CA -0.622 55.710 56.329 0.005 0.000 2.363 9 c CB 1.156 43.668 42.510 0.004 0.000 2.397 9 c HN 0.817 nan 8.230 nan 0.000 0.573 10 N N -0.326 118.378 118.700 0.008 0.000 2.376 10 N HA 0.005 4.745 4.740 0.001 0.000 0.177 10 N C -0.042 175.477 175.510 0.016 0.000 1.024 10 N CA 0.451 53.507 53.050 0.011 0.000 0.893 10 N CB 0.092 38.585 38.487 0.010 0.000 0.980 10 N HN 0.577 nan 8.380 nan 0.000 0.439 11 c N 0.780 119.389 118.600 0.015 0.000 2.435 11 c HA 0.299 4.870 4.570 0.001 0.000 0.375 11 c C 1.697 175.804 174.090 0.027 0.000 1.281 11 c CA -0.611 55.731 56.329 0.022 0.000 1.963 11 c CB -0.468 42.048 42.510 0.010 0.000 2.490 11 c HN 0.398 nan 8.230 nan 0.000 0.557 12 I N 0.442 121.042 120.570 0.050 0.000 4.032 12 I HA 0.128 4.298 4.170 0.001 0.000 0.313 12 I C 0.405 176.589 176.117 0.111 0.000 1.272 12 I CA 0.433 61.770 61.300 0.063 0.000 1.307 12 I CB -0.107 37.929 38.000 0.060 0.000 1.155 12 I HN 0.679 nan 8.210 nan 0.000 0.431 13 H N 1.612 120.682 119.070 0.001 0.000 2.679 13 H HA 0.552 5.109 4.556 0.001 0.000 0.360 13 H C -1.155 174.174 175.328 0.001 0.000 1.105 13 H CA -0.652 55.397 56.048 0.001 0.000 1.196 13 H CB 1.679 31.442 29.762 0.001 0.000 1.636 13 H HN -0.162 nan 8.280 nan 0.000 0.531 14 I N 4.292 124.536 120.570 -0.543 0.000 2.405 14 I HA 0.103 4.274 4.170 0.001 0.000 0.280 14 I C 0.089 175.966 176.117 -0.399 0.000 1.027 14 I CA -0.640 60.462 61.300 -0.330 0.000 1.161 14 I CB 0.849 38.737 38.000 -0.185 0.000 1.300 14 I HN 0.728 nan 8.210 nan 0.000 0.463 15 D N 6.179 126.460 120.400 -0.200 0.000 2.356 15 D HA -0.032 4.608 4.640 0.001 0.000 0.272 15 D C 0.541 176.812 176.300 -0.048 0.000 1.337 15 D CA 0.398 54.365 54.000 -0.055 0.000 0.970 15 D CB 0.935 41.765 40.800 0.050 0.000 1.092 15 D HN 0.444 nan 8.370 nan 0.000 0.516 16 D N 2.423 122.793 120.400 -0.051 0.000 2.348 16 D HA 0.023 4.663 4.640 0.001 0.000 0.211 16 D C 1.114 177.410 176.300 -0.005 0.000 0.998 16 D CA 0.051 54.033 54.000 -0.031 0.000 0.873 16 D CB 0.461 41.240 40.800 -0.036 0.000 0.925 16 D HN 0.414 nan 8.370 nan 0.000 0.524 17 G N 2.387 111.193 108.800 0.011 0.000 2.432 17 G HA2 0.213 4.174 3.960 0.001 0.000 0.239 17 G HA3 0.213 4.174 3.960 0.001 0.000 0.239 17 G C -2.386 172.522 174.900 0.012 0.000 1.291 17 G CA -0.668 44.442 45.100 0.016 0.000 0.863 17 G HN -0.058 nan 8.290 nan 0.000 0.560 18 P HA 0.275 nan 4.420 nan 0.000 0.270 18 P C -0.281 177.024 177.300 0.009 0.000 1.227 18 P CA -0.092 63.013 63.100 0.007 0.000 0.788 18 P CB 0.862 32.565 31.700 0.006 0.000 0.926 19 V N -1.727 118.191 119.914 0.007 0.000 3.000 19 V HA 0.581 4.701 4.120 0.001 0.000 0.300 19 V C -0.699 175.398 176.094 0.005 0.000 1.251 19 V CA -1.111 61.194 62.300 0.008 0.000 0.972 19 V CB 2.124 33.953 31.823 0.010 0.000 1.065 19 V HN 0.231 nan 8.190 nan 0.000 0.431 20 R N 2.288 122.791 120.500 0.004 0.000 2.349 20 R HA 0.602 4.942 4.340 0.001 0.000 0.299 20 R C 1.125 177.427 176.300 0.002 0.000 1.027 20 R CA -0.305 55.796 56.100 0.002 0.000 0.958 20 R CB 1.417 31.718 30.300 0.000 0.000 1.047 20 R HN 0.990 nan 8.270 nan 0.000 0.468 21 M N 2.897 122.498 119.600 0.001 0.000 2.346 21 M HA -0.175 4.306 4.480 0.001 0.000 0.263 21 M C 1.610 177.910 176.300 0.001 0.000 1.064 21 M CA 1.798 57.099 55.300 0.002 0.000 1.083 21 M CB -0.035 32.566 32.600 0.001 0.000 1.399 21 M HN 0.611 nan 8.290 nan 0.000 0.435 22 R N -0.118 120.382 120.500 -0.001 0.000 2.094 22 R HA -0.142 4.199 4.340 0.001 0.000 0.239 22 R C 1.623 177.923 176.300 0.001 0.000 1.137 22 R CA 1.806 57.905 56.100 -0.001 0.000 0.943 22 R CB -0.469 29.829 30.300 -0.002 0.000 0.850 22 R HN 0.540 nan 8.270 nan 0.000 0.433 23 A N 0.130 122.951 122.820 0.002 0.000 2.337 23 A HA 0.222 4.543 4.320 0.001 0.000 0.227 23 A C 0.470 178.057 177.584 0.005 0.000 1.259 23 A CA -0.119 51.920 52.037 0.003 0.000 0.870 23 A CB 0.067 19.069 19.000 0.004 0.000 0.927 23 A HN 0.155 nan 8.150 nan 0.000 0.497 24 I N -0.405 120.168 120.570 0.005 0.000 2.336 24 I HA 0.276 4.446 4.170 0.001 0.000 0.292 24 I C 1.528 177.649 176.117 0.006 0.000 0.991 24 I CA -0.386 60.917 61.300 0.006 0.000 1.227 24 I CB 1.804 39.808 38.000 0.007 0.000 1.366 24 I HN 0.219 nan 8.210 nan 0.000 0.466 25 G N 5.944 114.747 108.800 0.006 0.000 2.411 25 G HA2 0.030 3.991 3.960 0.001 0.000 0.213 25 G HA3 0.030 3.991 3.960 0.001 0.000 0.213 25 G C 0.347 175.250 174.900 0.006 0.000 1.166 25 G CA 0.409 45.512 45.100 0.005 0.000 0.802 25 G HN 0.698 nan 8.290 nan 0.000 0.533 26 K N -1.673 118.731 120.400 0.007 0.000 2.736 26 K HA 0.518 4.838 4.320 0.001 0.000 0.290 26 K C -2.169 174.436 176.600 0.008 0.000 1.033 26 K CA -0.938 55.353 56.287 0.007 0.000 0.852 26 K CB 0.467 32.971 32.500 0.006 0.000 1.494 26 K HN -0.023 nan 8.250 nan 0.000 0.378 27 L N 0.970 122.197 121.223 0.008 0.000 2.365 27 L HA 0.466 4.806 4.340 0.001 0.000 0.273 27 L C -0.712 176.162 176.870 0.007 0.000 1.000 27 L CA -0.395 54.450 54.840 0.008 0.000 0.819 27 L CB 2.005 44.069 42.059 0.008 0.000 1.284 27 L HN 0.802 nan 8.230 nan 0.000 0.418 28 E N 4.076 124.280 120.200 0.007 0.000 2.376 28 E HA 0.351 4.702 4.350 0.001 0.000 0.236 28 E C -1.008 175.595 176.600 0.006 0.000 0.962 28 E CA -0.444 55.960 56.400 0.006 0.000 0.768 28 E CB 0.576 30.279 29.700 0.006 0.000 1.236 28 E HN 0.532 nan 8.360 nan 0.000 0.431 29 I N 5.676 126.249 120.570 0.005 0.000 2.421 29 I HA 0.171 4.341 4.170 0.001 0.000 0.291 29 I C 0.133 176.252 176.117 0.003 0.000 1.089 29 I CA -0.096 61.206 61.300 0.004 0.000 1.354 29 I CB 0.401 38.403 38.000 0.004 0.000 1.413 29 I HN 0.432 nan 8.210 nan 0.000 0.513 30 I N 8.883 129.454 120.570 0.003 0.000 2.321 30 I HA 0.313 4.483 4.170 0.001 0.000 0.291 30 I C -2.229 173.889 176.117 0.001 0.000 0.998 30 I CA -2.081 59.220 61.300 0.002 0.000 1.227 30 I CB 1.221 39.223 38.000 0.003 0.000 1.368 30 I HN 0.231 nan 8.210 nan 0.000 0.466 31 P HA 0.046 nan 4.420 nan 0.000 0.268 31 P C -0.388 176.912 177.300 0.000 0.000 1.204 31 P CA -0.268 62.832 63.100 0.000 0.000 0.768 31 P CB 0.641 32.342 31.700 0.001 0.000 0.842 32 A N 2.879 125.699 122.820 -0.001 0.000 2.563 32 A HA 0.246 4.567 4.320 0.001 0.000 0.256 32 A C 0.818 178.402 177.584 -0.000 0.000 1.056 32 A CA 0.748 52.784 52.037 -0.001 0.000 0.775 32 A CB -0.705 18.294 19.000 -0.001 0.000 0.973 32 A HN 0.498 nan 8.150 nan 0.000 0.516 33 S N 1.710 117.410 115.700 -0.000 0.000 2.766 33 S HA 0.491 4.961 4.470 0.001 0.000 0.307 33 S C 0.937 175.537 174.600 0.000 0.000 1.121 33 S CA -0.333 57.867 58.200 0.000 0.000 0.980 33 S CB 0.909 64.110 63.200 0.001 0.000 1.159 33 S HN 1.058 nan 8.310 nan 0.000 0.546 34 L N 2.429 123.652 121.223 0.000 0.000 2.093 34 L HA 0.136 4.476 4.340 0.001 0.000 0.208 34 L C 2.202 179.073 176.870 0.000 0.000 1.085 34 L CA 2.047 56.887 54.840 0.000 0.000 0.755 34 L CB -0.933 41.126 42.059 0.000 0.000 0.904 34 L HN 0.711 nan 8.230 nan 0.000 0.435 35 S N -2.244 113.456 115.700 0.001 0.000 2.461 35 S HA -0.013 4.458 4.470 0.001 0.000 0.228 35 S C 0.772 175.373 174.600 0.001 0.000 1.005 35 S CA 0.707 58.908 58.200 0.001 0.000 0.942 35 S CB -0.355 62.846 63.200 0.002 0.000 0.776 35 S HN 0.527 nan 8.310 nan 0.000 0.514 36 c N 2.858 121.459 118.600 0.001 0.000 2.789 36 c HA 0.473 5.043 4.570 0.001 0.000 0.324 36 c C -2.615 171.475 174.090 -0.000 0.000 1.042 36 c CA -1.831 54.499 56.329 0.000 0.000 1.396 36 c CB 0.449 42.959 42.510 0.001 0.000 1.870 36 c HN 0.193 nan 8.230 nan 0.000 0.470 37 P HA 0.017 nan 4.420 nan 0.000 0.252 37 P C -0.077 177.222 177.300 -0.002 0.000 1.265 37 P CA 0.783 63.882 63.100 -0.001 0.000 0.775 37 P CB -0.307 31.392 31.700 -0.002 0.000 1.128 38 R N -2.896 117.603 120.500 -0.002 0.000 2.855 38 R HA 0.631 4.971 4.340 0.001 0.000 0.266 38 R C -1.256 175.042 176.300 -0.003 0.000 1.034 38 R CA -1.080 55.018 56.100 -0.003 0.000 0.944 38 R CB 0.824 31.121 30.300 -0.005 0.000 1.219 38 R HN -0.246 nan 8.270 nan 0.000 0.474 39 V N 0.738 120.650 119.914 -0.003 0.000 2.649 39 V HA 0.270 4.391 4.120 0.001 0.000 0.292 39 V C -0.574 175.518 176.094 -0.003 0.000 1.055 39 V CA 0.031 62.329 62.300 -0.002 0.000 1.023 39 V CB 1.194 33.016 31.823 -0.002 0.000 0.992 39 V HN 0.833 nan 8.190 nan 0.000 0.480 40 E N 6.344 126.543 120.200 -0.001 0.000 2.199 40 E HA 0.468 4.818 4.350 0.001 0.000 0.265 40 E C -1.145 175.455 176.600 0.001 0.000 0.882 40 E CA -0.468 55.931 56.400 -0.001 0.000 0.759 40 E CB 2.307 32.008 29.700 0.001 0.000 1.148 40 E HN 0.629 nan 8.360 nan 0.000 0.412 41 I N 4.731 125.302 120.570 0.000 0.000 2.371 41 I HA 0.325 4.495 4.170 0.001 0.000 0.282 41 I C -0.346 175.774 176.117 0.005 0.000 1.031 41 I CA -0.480 60.822 61.300 0.003 0.000 1.180 41 I CB 0.670 38.671 38.000 0.002 0.000 1.336 41 I HN 0.352 nan 8.210 nan 0.000 0.467 42 I N 5.628 126.203 120.570 0.008 0.000 2.315 42 I HA 0.485 4.655 4.170 0.001 0.000 0.291 42 I C 0.544 176.668 176.117 0.011 0.000 1.006 42 I CA -0.250 61.056 61.300 0.011 0.000 1.265 42 I CB 1.421 39.428 38.000 0.012 0.000 1.387 42 I HN 0.560 nan 8.210 nan 0.000 0.475 43 A N 4.330 127.158 122.820 0.014 0.000 2.312 43 A HA 0.689 5.010 4.320 0.001 0.000 0.326 43 A C -0.060 177.532 177.584 0.013 0.000 1.172 43 A CA -0.394 51.650 52.037 0.013 0.000 0.821 43 A CB 0.699 19.707 19.000 0.013 0.000 1.166 43 A HN 0.644 nan 8.150 nan 0.000 0.493 44 T N 4.860 119.421 114.554 0.011 0.000 3.042 44 T HA 0.298 4.648 4.350 0.001 0.000 0.356 44 T C 0.217 174.922 174.700 0.009 0.000 1.233 44 T CA -0.455 61.651 62.100 0.010 0.000 1.038 44 T CB -0.256 68.617 68.868 0.008 0.000 1.089 44 T HN 0.588 nan 8.240 nan 0.000 0.531 45 M N 2.443 122.049 119.600 0.010 0.000 2.234 45 M HA 0.061 4.542 4.480 0.001 0.000 0.326 45 M C 1.621 177.924 176.300 0.006 0.000 1.077 45 M CA 0.360 55.665 55.300 0.008 0.000 1.052 45 M CB -0.010 32.595 32.600 0.009 0.000 1.607 45 M HN 0.448 nan 8.290 nan 0.000 0.445 46 K N 1.576 121.979 120.400 0.005 0.000 2.097 46 K HA -0.091 4.229 4.320 0.001 0.000 0.206 46 K C 0.717 177.319 176.600 0.003 0.000 1.049 46 K CA 0.952 57.241 56.287 0.004 0.000 0.933 46 K CB -0.066 32.435 32.500 0.003 0.000 0.717 46 K HN 0.502 nan 8.250 nan 0.000 0.442 47 K N 1.828 122.230 120.400 0.003 0.000 2.378 47 K HA -0.042 4.278 4.320 0.001 0.000 0.288 47 K C -0.249 176.353 176.600 0.003 0.000 1.057 47 K CA 0.178 56.467 56.287 0.003 0.000 0.971 47 K CB 0.279 32.781 32.500 0.003 0.000 0.975 47 K HN 0.128 nan 8.250 nan 0.000 0.475 48 N N 2.980 121.681 118.700 0.002 0.000 2.857 48 N HA -0.213 4.527 4.740 0.001 0.000 0.242 48 N C -0.995 174.516 175.510 0.002 0.000 0.983 48 N CA 1.559 54.610 53.050 0.001 0.000 0.934 48 N CB -0.841 37.646 38.487 0.000 0.000 1.115 48 N HN 0.877 nan 8.380 nan 0.000 0.593 49 D N 0.178 120.580 120.400 0.003 0.000 2.699 49 D HA -0.187 4.454 4.640 0.001 0.000 0.239 49 D C 0.139 176.442 176.300 0.005 0.000 1.136 49 D CA 1.194 55.197 54.000 0.004 0.000 0.668 49 D CB -1.092 39.710 40.800 0.003 0.000 1.060 49 D HN 0.623 nan 8.370 nan 0.000 0.429 50 E N 0.568 120.772 120.200 0.006 0.000 2.259 50 E HA 0.184 4.535 4.350 0.001 0.000 0.281 50 E C -0.149 176.457 176.600 0.011 0.000 1.027 50 E CA -0.183 56.221 56.400 0.007 0.000 0.838 50 E CB 0.740 30.444 29.700 0.006 0.000 1.066 50 E HN 0.207 nan 8.360 nan 0.000 0.401 51 Q N 3.685 123.493 119.800 0.012 0.000 2.241 51 Q HA 0.393 4.733 4.340 0.001 0.000 0.254 51 Q C -0.442 175.573 176.000 0.025 0.000 0.917 51 Q CA -0.433 55.380 55.803 0.016 0.000 0.919 51 Q CB 1.660 30.407 28.738 0.014 0.000 1.237 51 Q HN 0.508 nan 8.270 nan 0.000 0.434 52 R N 0.176 120.695 120.500 0.031 0.000 2.663 52 R HA 0.527 4.867 4.340 0.001 0.000 0.267 52 R C -1.495 174.830 176.300 0.040 0.000 1.038 52 R CA -0.750 55.379 56.100 0.049 0.000 0.886 52 R CB 0.307 30.645 30.300 0.063 0.000 1.249 52 R HN 0.555 nan 8.270 nan 0.000 0.463 53 c N 2.383 121.010 118.600 0.045 0.000 2.401 53 c HA 0.618 5.188 4.570 0.001 0.000 0.365 53 c C 0.261 174.352 174.090 0.002 0.000 1.250 53 c CA -0.524 55.816 56.329 0.018 0.000 2.131 53 c CB 0.029 42.544 42.510 0.009 0.000 2.445 53 c HN 0.541 nan 8.230 nan 0.000 0.550 54 L N 2.181 123.401 121.223 -0.005 0.000 2.354 54 L HA 0.447 4.788 4.340 0.001 0.000 0.269 54 L C -0.190 176.668 176.870 -0.021 0.000 1.005 54 L CA -0.591 54.241 54.840 -0.012 0.000 0.819 54 L CB 1.025 43.083 42.059 -0.001 0.000 1.311 54 L HN 0.584 nan 8.230 nan 0.000 0.423 55 N N 2.130 120.813 118.700 -0.028 0.000 2.431 55 N HA 0.136 4.876 4.740 0.001 0.000 0.265 55 N C -1.852 173.650 175.510 -0.015 0.000 1.184 55 N CA -1.209 51.826 53.050 -0.026 0.000 0.943 55 N CB 1.084 39.553 38.487 -0.031 0.000 1.080 55 N HN 0.279 nan 8.380 nan 0.000 0.477 56 P HA -0.161 nan 4.420 nan 0.000 0.218 56 P C -0.374 176.923 177.300 -0.005 0.000 1.146 56 P CA 1.365 64.462 63.100 -0.006 0.000 0.820 56 P CB 0.200 31.896 31.700 -0.006 0.000 0.778 57 E N -1.144 119.051 120.200 -0.008 0.000 2.411 57 E HA 0.191 4.542 4.350 0.001 0.000 0.204 57 E C -0.224 176.372 176.600 -0.006 0.000 1.059 57 E CA -0.135 56.261 56.400 -0.006 0.000 1.112 57 E CB 0.177 29.872 29.700 -0.007 0.000 1.168 57 E HN 0.128 nan 8.360 nan 0.000 0.445 58 S N 0.336 116.032 115.700 -0.005 0.000 2.537 58 S HA 0.229 4.699 4.470 0.001 0.000 0.301 58 S C 0.939 175.539 174.600 0.001 0.000 1.092 58 S CA -0.753 57.445 58.200 -0.004 0.000 1.048 58 S CB 1.742 64.938 63.200 -0.008 0.000 1.053 58 S HN 0.122 nan 8.310 nan 0.000 0.501 59 K N 0.909 121.311 120.400 0.002 0.000 2.057 59 K HA -0.109 4.212 4.320 0.001 0.000 0.207 59 K C 2.079 178.683 176.600 0.007 0.000 1.049 59 K CA 1.390 57.681 56.287 0.006 0.000 0.931 59 K CB -0.406 32.098 32.500 0.006 0.000 0.714 59 K HN 0.605 nan 8.250 nan 0.000 0.440 60 T N 0.975 115.532 114.554 0.005 0.000 2.996 60 T HA -0.085 4.266 4.350 0.001 0.000 0.271 60 T C 1.486 176.190 174.700 0.007 0.000 1.126 60 T CA 0.806 62.909 62.100 0.005 0.000 1.103 60 T CB -0.031 68.839 68.868 0.004 0.000 0.870 60 T HN 0.050 nan 8.240 nan 0.000 0.528 61 I N -0.460 120.114 120.570 0.007 0.000 2.947 61 I HA 0.177 4.348 4.170 0.001 0.000 0.263 61 I C 2.334 178.458 176.117 0.012 0.000 1.130 61 I CA 0.525 61.830 61.300 0.008 0.000 1.448 61 I CB -1.039 36.964 38.000 0.004 0.000 1.222 61 I HN 0.094 nan 8.210 nan 0.000 0.453 62 K N 1.372 121.779 120.400 0.012 0.000 2.057 62 K HA -0.159 4.161 4.320 0.001 0.000 0.207 62 K C 1.769 178.384 176.600 0.025 0.000 1.049 62 K CA 1.348 57.645 56.287 0.017 0.000 0.931 62 K CB -0.533 31.976 32.500 0.014 0.000 0.714 62 K HN 0.248 nan 8.250 nan 0.000 0.440 63 N N 0.620 119.335 118.700 0.024 0.000 2.300 63 N HA -0.068 4.672 4.740 0.001 0.000 0.179 63 N C 1.539 177.067 175.510 0.029 0.000 1.016 63 N CA 0.271 53.340 53.050 0.031 0.000 0.876 63 N CB -0.023 38.477 38.487 0.023 0.000 0.979 63 N HN -0.040 nan 8.380 nan 0.000 0.432 64 L N 0.194 121.429 121.223 0.020 0.000 2.217 64 L HA 0.131 4.471 4.340 0.001 0.000 0.211 64 L C 0.382 177.265 176.870 0.023 0.000 1.107 64 L CA 0.798 55.648 54.840 0.017 0.000 0.783 64 L CB -0.263 41.803 42.059 0.012 0.000 0.919 64 L HN 0.196 nan 8.230 nan 0.000 0.442 65 M N 1.309 120.924 119.600 0.026 0.000 3.282 65 M HA -0.006 4.474 4.480 0.001 0.000 0.242 65 M C 0.145 176.471 176.300 0.043 0.000 1.568 65 M CA 0.195 55.511 55.300 0.028 0.000 1.668 65 M CB -1.108 31.506 32.600 0.024 0.000 1.236 65 M HN -0.033 nan 8.290 nan 0.000 0.527 66 K N 2.137 122.564 120.400 0.044 0.000 2.349 66 K HA 0.502 4.822 4.320 0.001 0.000 0.288 66 K C -0.848 175.795 176.600 0.071 0.000 1.058 66 K CA 0.055 56.380 56.287 0.063 0.000 0.953 66 K CB 0.535 33.062 32.500 0.044 0.000 0.997 66 K HN 0.585 nan 8.250 nan 0.000 0.477 67 A N 4.866 127.753 122.820 0.111 0.000 2.483 67 A HA 0.454 4.774 4.320 0.001 0.000 0.298 67 A C -1.846 175.832 177.584 0.158 0.000 1.052 67 A CA -0.692 51.404 52.037 0.098 0.000 0.978 67 A CB -0.299 18.728 19.000 0.045 0.000 1.506 67 A HN 0.596 nan 8.150 nan 0.000 0.388 68 F N 0.000 119.950 119.950 -0.000 0.000 0.000 68 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 68 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 68 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 68 F HN 0.000 nan 8.300 nan 0.000 0.000