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 2pl7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 V N -2.895 117.007 119.914 -0.019 0.000 3.565 2 V HA 0.363 4.477 4.120 -0.011 0.000 0.260 2 V C 0.456 176.593 176.094 0.072 0.000 1.231 2 V CA 0.790 63.111 62.300 0.035 0.000 1.100 2 V CB -0.649 31.171 31.823 -0.006 0.000 0.807 2 V HN 1.025 nan 8.190 nan 0.000 0.454 3 c N 1.786 120.399 118.600 0.022 0.000 2.614 3 c HA 0.713 5.276 4.570 -0.011 0.000 0.320 3 c C -2.246 171.870 174.090 0.044 0.000 1.200 3 c CA -1.071 55.293 56.329 0.058 0.000 1.700 3 c CB 1.793 44.334 42.510 0.051 0.000 2.275 3 c HN 0.462 nan 8.230 nan 0.000 0.492 4 P HA 0.214 nan 4.420 nan 0.000 0.272 4 P C -0.081 177.249 177.300 0.049 0.000 1.240 4 P CA 0.264 63.392 63.100 0.046 0.000 0.791 4 P CB 0.263 31.991 31.700 0.047 0.000 0.978 5 T N -2.525 112.052 114.554 0.038 0.000 2.726 5 T HA 0.494 4.838 4.350 -0.011 0.000 0.294 5 T C 0.740 175.476 174.700 0.060 0.000 1.013 5 T CA 0.448 62.570 62.100 0.037 0.000 0.996 5 T CB -0.049 68.833 68.868 0.023 0.000 1.016 5 T HN 0.939 nan 8.240 nan 0.000 0.529 6 G N 0.148 108.981 108.800 0.055 0.000 2.500 6 G HA2 -0.073 3.880 3.960 -0.011 0.000 0.209 6 G HA3 -0.073 3.880 3.960 -0.011 0.000 0.209 6 G C 0.170 175.118 174.900 0.080 0.000 1.283 6 G CA -0.098 45.046 45.100 0.073 0.000 0.960 6 G HN 1.181 nan 8.290 nan 0.000 0.528 7 L N -0.659 120.629 121.223 0.108 0.000 2.083 7 L HA 0.323 4.656 4.340 -0.011 0.000 0.209 7 L C 1.747 178.576 176.870 -0.069 0.000 1.083 7 L CA 2.085 56.923 54.840 -0.003 0.000 0.752 7 L CB -0.369 41.667 42.059 -0.037 0.000 0.899 7 L HN 0.426 nan 8.230 nan 0.000 0.433 8 F N -0.906 119.052 119.950 0.012 0.000 2.894 8 F HA 0.196 4.720 4.527 -0.004 0.000 0.310 8 F C 1.601 177.412 175.800 0.019 0.000 1.204 8 F CA 0.176 58.188 58.000 0.019 0.000 1.290 8 F CB -0.577 38.438 39.000 0.024 0.000 1.317 8 F HN 0.106 nan 8.300 nan 0.000 0.545 9 S N -2.084 113.682 115.700 0.111 0.000 2.540 9 S HA 0.170 4.634 4.470 -0.011 0.000 0.218 9 S C 0.339 174.954 174.600 0.026 0.000 0.977 9 S CA -0.400 57.840 58.200 0.067 0.000 0.918 9 S CB -0.156 63.064 63.200 0.034 0.000 0.806 9 S HN 0.204 nan 8.310 nan 0.000 0.496 10 N N 3.811 122.528 118.700 0.029 0.000 2.437 10 N HA 0.369 5.103 4.740 -0.011 0.000 0.259 10 N C -3.229 172.286 175.510 0.008 0.000 0.983 10 N CA -1.358 51.690 53.050 -0.005 0.000 0.937 10 N CB 1.442 39.925 38.487 -0.006 0.000 1.122 10 N HN 0.184 nan 8.380 nan 0.000 0.499 11 P HA 0.236 nan 4.420 nan 0.000 0.276 11 P C -0.410 176.921 177.300 0.052 0.000 1.253 11 P CA 0.151 63.153 63.100 -0.163 0.000 0.766 11 P CB 0.726 31.920 31.700 -0.845 0.000 0.845 12 L N 2.943 124.347 121.223 0.303 0.000 2.350 12 L HA 0.533 4.866 4.340 -0.011 0.000 0.260 12 L C -0.450 176.625 176.870 0.342 0.000 1.015 12 L CA -0.975 54.019 54.840 0.256 0.000 0.821 12 L CB 2.308 44.456 42.059 0.149 0.000 1.370 12 L HN 0.260 nan 8.230 nan 0.000 0.416 13 c N 1.155 119.896 118.600 0.234 0.000 2.265 13 c HA 0.545 5.108 4.570 -0.011 0.000 0.332 13 c C 0.096 174.226 174.090 0.066 0.000 1.248 13 c CA -0.747 55.660 56.329 0.130 0.000 1.727 13 c CB -0.367 42.206 42.510 0.105 0.000 2.348 13 c HN 0.679 nan 8.230 nan 0.000 0.519 14 c N 2.308 120.927 118.600 0.032 0.000 2.455 14 c HA 0.595 5.159 4.570 -0.011 0.000 0.320 14 c C 1.638 175.728 174.090 0.000 0.000 1.226 14 c CA -0.474 55.869 56.329 0.023 0.000 1.569 14 c CB 0.984 43.513 42.510 0.033 0.000 2.200 14 c HN 1.057 nan 8.230 nan 0.000 0.491 15 A N 2.131 124.951 122.820 0.001 0.000 1.940 15 A HA 0.113 4.427 4.320 -0.011 0.000 0.219 15 A C 1.157 178.736 177.584 -0.009 0.000 1.176 15 A CA 2.447 54.480 52.037 -0.008 0.000 0.631 15 A CB -0.216 18.782 19.000 -0.004 0.000 0.814 15 A HN 0.876 nan 8.150 nan 0.000 0.446 16 T N -2.407 112.145 114.554 -0.003 0.000 2.648 16 T HA 0.511 4.854 4.350 -0.011 0.000 0.304 16 T C -2.172 172.530 174.700 0.004 0.000 1.312 16 T CA -0.163 61.934 62.100 -0.004 0.000 1.023 16 T CB 0.965 69.831 68.868 -0.004 0.000 1.612 16 T HN 0.607 nan 8.240 nan 0.000 0.487 17 N N -0.191 118.511 118.700 0.004 0.000 2.494 17 N HA 0.594 5.328 4.740 -0.011 0.000 0.270 17 N C -1.938 173.578 175.510 0.010 0.000 1.285 17 N CA -0.617 52.440 53.050 0.011 0.000 0.812 17 N CB 1.481 39.973 38.487 0.008 0.000 1.557 17 N HN 0.437 nan 8.380 nan 0.000 0.487 18 V N 1.602 121.526 119.914 0.016 0.000 2.482 18 V HA 0.378 4.492 4.120 -0.011 0.000 0.295 18 V C 0.716 176.819 176.094 0.016 0.000 1.026 18 V CA -0.921 61.388 62.300 0.014 0.000 0.856 18 V CB 0.816 32.649 31.823 0.017 0.000 1.001 18 V HN 0.797 nan 8.190 nan 0.000 0.424 19 L N 4.232 125.460 121.223 0.008 0.000 3.976 19 L HA -0.253 4.081 4.340 -0.011 0.000 0.418 19 L C 0.710 177.582 176.870 0.002 0.000 1.177 19 L CA 0.661 55.504 54.840 0.005 0.000 0.968 19 L CB -1.425 40.638 42.059 0.008 0.000 1.933 19 L HN 0.873 nan 8.230 nan 0.000 0.976 20 D N -1.563 118.839 120.400 0.003 0.000 2.983 20 D HA -0.235 4.399 4.640 -0.011 0.000 0.225 20 D C 0.860 177.159 176.300 -0.002 0.000 1.174 20 D CA 1.490 55.487 54.000 -0.004 0.000 0.831 20 D CB -0.446 40.341 40.800 -0.021 0.000 1.104 20 D HN 0.476 nan 8.370 nan 0.000 0.421 21 L N -0.568 120.672 121.223 0.028 0.000 2.948 21 L HA 0.379 4.713 4.340 -0.011 0.000 0.259 21 L C 0.094 177.035 176.870 0.118 0.000 1.136 21 L CA 0.467 55.349 54.840 0.069 0.000 0.959 21 L CB 0.807 42.900 42.059 0.056 0.000 1.370 21 L HN 0.017 nan 8.230 nan 0.000 0.552 22 I N -0.211 120.406 120.570 0.080 0.000 2.608 22 I HA 0.583 4.747 4.170 -0.011 0.000 0.295 22 I C 0.061 176.215 176.117 0.062 0.000 1.049 22 I CA -0.739 60.606 61.300 0.075 0.000 1.063 22 I CB 1.954 39.984 38.000 0.051 0.000 1.248 22 I HN 0.068 nan 8.210 nan 0.000 0.424 23 G N 4.528 113.366 108.800 0.063 0.000 2.388 23 G HA2 0.647 4.601 3.960 -0.011 0.000 0.330 23 G HA3 0.647 4.601 3.960 -0.011 0.000 0.330 23 G C -1.139 173.782 174.900 0.036 0.000 1.142 23 G CA -0.374 44.756 45.100 0.049 0.000 0.908 23 G HN 0.319 nan 8.290 nan 0.000 0.473 24 V N 1.921 121.851 119.914 0.026 0.000 2.540 24 V HA 0.409 4.522 4.120 -0.011 0.000 0.302 24 V C -0.033 176.071 176.094 0.016 0.000 1.035 24 V CA -0.359 61.953 62.300 0.019 0.000 0.873 24 V CB 1.541 33.372 31.823 0.014 0.000 0.992 24 V HN 0.985 nan 8.190 nan 0.000 0.428 25 D N 2.799 123.208 120.400 0.016 0.000 2.956 25 D HA -0.184 4.450 4.640 -0.011 0.000 0.240 25 D C -0.458 175.853 176.300 0.019 0.000 1.141 25 D CA 0.406 54.415 54.000 0.014 0.000 0.820 25 D CB -0.820 39.985 40.800 0.008 0.000 0.988 25 D HN 0.641 nan 8.370 nan 0.000 0.417 26 c N 2.993 121.609 118.600 0.027 0.000 2.341 26 c HA 0.724 5.288 4.570 -0.011 0.000 0.338 26 c C 0.656 174.770 174.090 0.041 0.000 1.257 26 c CA -0.627 55.726 56.329 0.040 0.000 1.883 26 c CB 1.245 43.783 42.510 0.048 0.000 2.334 26 c HN 0.331 nan 8.230 nan 0.000 0.524 27 K N 0.962 121.395 120.400 0.054 0.000 2.469 27 K HA 0.549 4.863 4.320 -0.011 0.000 0.254 27 K C -0.360 176.290 176.600 0.083 0.000 0.939 27 K CA -0.361 55.959 56.287 0.056 0.000 0.812 27 K CB 1.980 34.507 32.500 0.046 0.000 1.301 27 K HN 0.762 nan 8.250 nan 0.000 0.433 28 T N -0.226 114.372 114.554 0.072 0.000 2.918 28 T HA 0.258 4.602 4.350 -0.011 0.000 0.302 28 T C -2.285 172.491 174.700 0.127 0.000 1.045 28 T CA -1.439 60.709 62.100 0.080 0.000 1.114 28 T CB 0.373 69.267 68.868 0.043 0.000 0.965 28 T HN 0.164 nan 8.240 nan 0.000 0.540 29 P HA 0.167 nan 4.420 nan 0.000 0.269 29 P C 0.863 178.258 177.300 0.157 0.000 1.215 29 P CA -0.361 62.883 63.100 0.240 0.000 0.780 29 P CB 0.321 32.067 31.700 0.076 0.000 0.898 30 T N -1.677 113.040 114.554 0.272 0.000 3.134 30 T HA 0.416 4.759 4.350 -0.011 0.000 0.260 30 T C 0.550 175.237 174.700 -0.022 0.000 1.027 30 T CA -0.221 61.953 62.100 0.123 0.000 0.913 30 T CB -0.943 68.033 68.868 0.180 0.000 1.046 30 T HN 0.417 nan 8.240 nan 0.000 0.553 31 I N -2.473 117.955 120.570 -0.236 0.000 3.074 31 I HA 0.901 5.064 4.170 -0.011 0.000 0.310 31 I C -0.463 175.525 176.117 -0.215 0.000 1.153 31 I CA -2.109 59.049 61.300 -0.237 0.000 0.993 31 I CB 1.647 39.456 38.000 -0.318 0.000 1.237 31 I HN -0.047 nan 8.210 nan 0.000 0.443 32 A N 2.776 125.510 122.820 -0.143 0.000 2.440 32 A HA 0.536 4.850 4.320 -0.011 0.000 0.251 32 A C 0.066 177.563 177.584 -0.146 0.000 1.089 32 A CA -0.206 51.755 52.037 -0.127 0.000 0.779 32 A CB 0.259 19.208 19.000 -0.086 0.000 1.022 32 A HN 1.198 nan 8.150 nan 0.000 0.492 33 V N 0.789 120.607 119.914 -0.159 0.000 2.275 33 V HA 0.403 4.517 4.120 -0.011 0.000 0.272 33 V C -0.449 175.582 176.094 -0.106 0.000 1.028 33 V CA -0.500 61.718 62.300 -0.138 0.000 0.810 33 V CB 0.817 32.516 31.823 -0.206 0.000 1.043 33 V HN 0.720 nan 8.190 nan 0.000 0.453 34 D N 3.041 123.409 120.400 -0.053 0.000 2.333 34 D HA 0.114 4.748 4.640 -0.011 0.000 0.208 34 D C 1.148 177.442 176.300 -0.012 0.000 0.984 34 D CA 1.560 55.537 54.000 -0.037 0.000 0.873 34 D CB 0.734 41.519 40.800 -0.027 0.000 0.935 34 D HN 0.872 nan 8.370 nan 0.000 0.521 35 T N -4.839 109.726 114.554 0.019 0.000 2.864 35 T HA 0.528 4.871 4.350 -0.011 0.000 0.299 35 T C 1.254 176.017 174.700 0.105 0.000 1.166 35 T CA -0.475 61.652 62.100 0.046 0.000 1.007 35 T CB 1.623 70.516 68.868 0.041 0.000 1.219 35 T HN -0.133 nan 8.240 nan 0.000 0.506 36 G N 0.314 109.183 108.800 0.117 0.000 2.418 36 G HA2 0.068 4.021 3.960 -0.011 0.000 0.217 36 G HA3 0.068 4.021 3.960 -0.011 0.000 0.217 36 G C 1.674 176.661 174.900 0.145 0.000 1.158 36 G CA 0.931 46.135 45.100 0.173 0.000 0.771 36 G HN 1.203 nan 8.290 nan 0.000 0.545 37 A N 0.822 123.696 122.820 0.091 0.000 1.883 37 A HA -0.013 4.300 4.320 -0.011 0.000 0.217 37 A C 2.407 180.045 177.584 0.091 0.000 1.186 37 A CA 1.423 53.501 52.037 0.068 0.000 0.624 37 A CB -0.386 18.643 19.000 0.047 0.000 0.822 37 A HN 0.385 nan 8.150 nan 0.000 0.444 38 I N -1.824 118.812 120.570 0.109 0.000 2.252 38 I HA -0.189 3.975 4.170 -0.011 0.000 0.245 38 I C 2.354 178.602 176.117 0.218 0.000 1.102 38 I CA 1.160 62.534 61.300 0.123 0.000 1.385 38 I CB -0.332 37.715 38.000 0.079 0.000 1.064 38 I HN 0.416 nan 8.210 nan 0.000 0.414 39 F N 1.816 121.792 119.950 0.043 0.000 2.095 39 F HA -0.281 4.242 4.527 -0.006 0.000 0.298 39 F C 2.610 178.462 175.800 0.087 0.000 1.104 39 F CA 2.007 60.047 58.000 0.066 0.000 1.232 39 F CB -0.919 38.106 39.000 0.042 0.000 0.987 39 F HN 0.096 nan 8.300 nan 0.000 0.475 40 Q N -0.025 119.786 119.800 0.017 0.000 2.050 40 Q HA -0.170 4.163 4.340 -0.011 0.000 0.202 40 Q C 2.274 178.262 176.000 -0.021 0.000 0.980 40 Q CA 1.886 57.620 55.803 -0.116 0.000 0.840 40 Q CB -0.373 28.315 28.738 -0.083 0.000 0.898 40 Q HN 0.447 nan 8.270 nan 0.000 0.424 41 A N -0.221 122.631 122.820 0.053 0.000 1.898 41 A HA -0.235 4.079 4.320 -0.011 0.000 0.216 41 A C 1.798 179.435 177.584 0.089 0.000 1.181 41 A CA 1.770 53.842 52.037 0.058 0.000 0.620 41 A CB -0.947 18.094 19.000 0.068 0.000 0.819 41 A HN 0.653 nan 8.150 nan 0.000 0.442 42 H N -0.459 118.644 119.070 0.055 0.000 2.293 42 H HA -0.163 4.386 4.556 -0.012 0.000 0.300 42 H C 2.047 177.404 175.328 0.048 0.000 1.082 42 H CA 2.298 58.386 56.048 0.068 0.000 1.308 42 H CB -0.685 29.150 29.762 0.122 0.000 1.375 42 H HN 0.428 nan 8.280 nan 0.000 0.495 43 c N 0.586 119.200 118.600 0.024 0.000 2.425 43 c HA 0.017 4.580 4.570 -0.011 0.000 0.277 43 c C 3.106 177.133 174.090 -0.105 0.000 1.280 43 c CA 0.881 57.158 56.329 -0.086 0.000 1.744 43 c CB -1.354 41.105 42.510 -0.084 0.000 1.989 43 c HN 0.776 nan 8.230 nan 0.000 0.491 44 A N 1.454 124.228 122.820 -0.076 0.000 1.933 44 A HA -0.166 4.147 4.320 -0.011 0.000 0.218 44 A C 2.281 179.829 177.584 -0.061 0.000 1.175 44 A CA 2.192 54.191 52.037 -0.063 0.000 0.628 44 A CB -0.854 18.119 19.000 -0.046 0.000 0.814 44 A HN 0.726 nan 8.150 nan 0.000 0.444 45 S N -0.278 115.380 115.700 -0.070 0.000 2.469 45 S HA -0.110 4.354 4.470 -0.011 0.000 0.238 45 S C 1.355 175.906 174.600 -0.083 0.000 0.998 45 S CA 1.450 59.610 58.200 -0.066 0.000 0.957 45 S CB -0.291 62.873 63.200 -0.061 0.000 0.764 45 S HN 0.646 nan 8.310 nan 0.000 0.514 46 K N 0.269 120.604 120.400 -0.108 0.000 2.358 46 K HA 0.359 4.673 4.320 -0.011 0.000 0.200 46 K C 1.125 177.689 176.600 -0.061 0.000 1.030 46 K CA 0.299 56.532 56.287 -0.090 0.000 1.097 46 K CB 0.378 32.805 32.500 -0.123 0.000 0.862 46 K HN 0.457 nan 8.250 nan 0.000 0.534 47 G N 1.196 109.962 108.800 -0.056 0.000 2.159 47 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.256 47 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.256 47 G C 0.099 174.972 174.900 -0.044 0.000 0.977 47 G CA 0.263 45.337 45.100 -0.043 0.000 0.652 47 G HN 0.284 nan 8.290 nan 0.000 0.531 48 S N -0.344 115.323 115.700 -0.055 0.000 2.718 48 S HA 0.712 5.175 4.470 -0.011 0.000 0.300 48 S C 0.154 174.708 174.600 -0.075 0.000 1.117 48 S CA -0.701 57.468 58.200 -0.052 0.000 1.002 48 S CB 1.530 64.706 63.200 -0.040 0.000 1.092 48 S HN 0.405 nan 8.310 nan 0.000 0.542 49 K N 2.056 122.409 120.400 -0.078 0.000 2.123 49 K HA 0.442 4.755 4.320 -0.011 0.000 0.259 49 K C -2.735 173.748 176.600 -0.194 0.000 0.960 49 K CA -2.109 54.104 56.287 -0.122 0.000 0.872 49 K CB 1.083 33.534 32.500 -0.081 0.000 1.079 49 K HN 0.305 nan 8.250 nan 0.000 0.440 50 P HA 0.254 nan 4.420 nan 0.000 0.291 50 P C -0.974 176.080 177.300 -0.410 0.000 1.340 50 P CA -0.205 62.372 63.100 -0.871 0.000 0.799 50 P CB 0.547 31.274 31.700 -1.621 0.000 0.917 51 L N 3.269 124.496 121.223 0.007 0.000 2.319 51 L HA 0.600 4.934 4.340 -0.011 0.000 0.267 51 L C -0.085 176.982 176.870 0.328 0.000 1.011 51 L CA -0.998 53.930 54.840 0.147 0.000 0.818 51 L CB 2.131 44.252 42.059 0.105 0.000 1.316 51 L HN 0.266 nan 8.230 nan 0.000 0.432 52 c N 1.148 119.906 118.600 0.263 0.000 2.271 52 c HA 0.598 5.162 4.570 -0.011 0.000 0.323 52 c C 0.229 174.491 174.090 0.287 0.000 1.245 52 c CA -0.755 55.728 56.329 0.257 0.000 1.548 52 c CB -0.240 42.405 42.510 0.226 0.000 2.214 52 c HN 0.749 nan 8.230 nan 0.000 0.477 53 c N 1.605 120.320 118.600 0.192 0.000 2.822 53 c HA 0.548 5.111 4.570 -0.011 0.000 0.341 53 c C 1.633 175.696 174.090 -0.045 0.000 1.301 53 c CA -0.592 55.805 56.329 0.114 0.000 1.706 53 c CB 1.464 44.022 42.510 0.080 0.000 2.178 53 c HN 0.757 nan 8.230 nan 0.000 0.481 54 V N -1.140 118.651 119.914 -0.205 0.000 3.623 54 V HA 0.441 4.554 4.120 -0.011 0.000 0.271 54 V C 0.526 176.532 176.094 -0.148 0.000 1.248 54 V CA 0.938 63.060 62.300 -0.297 0.000 1.156 54 V CB -1.140 30.404 31.823 -0.465 0.000 0.870 54 V HN 0.959 nan 8.190 nan 0.000 0.453 55 A N 1.208 123.980 122.820 -0.081 0.000 2.449 55 A HA 0.858 5.172 4.320 -0.011 0.000 0.302 55 A C -2.597 174.972 177.584 -0.025 0.000 1.048 55 A CA -1.461 50.546 52.037 -0.050 0.000 0.708 55 A CB 1.639 20.614 19.000 -0.040 0.000 1.274 55 A HN 0.122 nan 8.150 nan 0.000 0.410 56 P HA 0.221 nan 4.420 nan 0.000 0.254 56 P C -0.248 177.049 177.300 -0.004 0.000 1.494 56 P CA 0.314 63.407 63.100 -0.013 0.000 0.961 56 P CB -0.291 31.398 31.700 -0.020 0.000 1.493 57 V N -4.328 115.586 119.914 -0.001 0.000 3.160 57 V HA 0.884 4.998 4.120 -0.011 0.000 0.310 57 V C -0.300 175.802 176.094 0.012 0.000 1.181 57 V CA -1.875 60.428 62.300 0.006 0.000 1.047 57 V CB 1.213 33.036 31.823 0.000 0.000 1.068 57 V HN 0.014 nan 8.190 nan 0.000 0.441 58 A N 1.149 123.979 122.820 0.017 0.000 2.477 58 A HA 0.629 4.942 4.320 -0.011 0.000 0.246 58 A C -0.158 177.434 177.584 0.014 0.000 1.078 58 A CA 0.516 52.565 52.037 0.021 0.000 0.770 58 A CB -0.143 18.870 19.000 0.021 0.000 1.011 58 A HN 1.048 nan 8.150 nan 0.000 0.494 59 D N -0.732 119.677 120.400 0.015 0.000 2.692 59 D HA 0.136 4.770 4.640 -0.011 0.000 0.290 59 D C 0.512 176.820 176.300 0.013 0.000 1.281 59 D CA -0.406 53.600 54.000 0.010 0.000 0.804 59 D CB 1.204 42.007 40.800 0.005 0.000 1.331 59 D HN 0.542 nan 8.370 nan 0.000 0.432 60 Q N -0.038 119.768 119.800 0.010 0.000 2.187 60 Q HA 0.257 4.591 4.340 -0.011 0.000 0.199 60 Q C -0.512 175.495 176.000 0.012 0.000 0.957 60 Q CA 0.804 56.613 55.803 0.010 0.000 0.857 60 Q CB 0.290 29.033 28.738 0.007 0.000 0.929 60 Q HN 0.328 nan 8.270 nan 0.000 0.453 61 A N 0.663 123.490 122.820 0.012 0.000 2.456 61 A HA 0.613 4.927 4.320 -0.011 0.000 0.288 61 A C -1.564 176.028 177.584 0.013 0.000 1.042 61 A CA -0.687 51.359 52.037 0.015 0.000 0.738 61 A CB 1.036 20.044 19.000 0.014 0.000 1.266 61 A HN 0.266 nan 8.150 nan 0.000 0.407 62 L N 1.881 123.117 121.223 0.021 0.000 2.350 62 L HA 0.531 4.865 4.340 -0.011 0.000 0.260 62 L C -0.576 176.315 176.870 0.035 0.000 1.015 62 L CA -0.879 53.969 54.840 0.014 0.000 0.821 62 L CB 2.122 44.187 42.059 0.011 0.000 1.370 62 L HN 0.655 nan 8.230 nan 0.000 0.416 63 L N 1.681 122.912 121.223 0.014 0.000 2.477 63 L HA 0.219 4.553 4.340 -0.011 0.000 0.272 63 L C -0.877 176.087 176.870 0.158 0.000 1.157 63 L CA 0.256 55.145 54.840 0.082 0.000 0.889 63 L CB 0.252 42.289 42.059 -0.036 0.000 1.158 63 L HN 0.566 nan 8.230 nan 0.000 0.473 64 c N 2.687 121.485 118.600 0.330 0.000 2.880 64 c HA 0.452 5.015 4.570 -0.011 0.000 0.320 64 c C -0.394 173.860 174.090 0.273 0.000 1.176 64 c CA -0.971 55.560 56.329 0.337 0.000 1.390 64 c CB 2.041 44.655 42.510 0.173 0.000 1.846 64 c HN 0.808 nan 8.230 nan 0.000 0.478 65 Q N 1.194 121.119 119.800 0.208 0.000 2.359 65 Q HA 0.595 4.929 4.340 -0.011 0.000 0.275 65 Q C -0.930 175.090 176.000 0.034 0.000 1.082 65 Q CA -0.805 54.995 55.803 -0.005 0.000 0.849 65 Q CB 2.008 30.599 28.738 -0.245 0.000 1.377 65 Q HN 0.644 nan 8.270 nan 0.000 0.452 66 K N 0.459 120.855 120.400 -0.007 0.000 2.350 66 K HA 0.401 4.714 4.320 -0.011 0.000 0.279 66 K C -0.490 176.120 176.600 0.017 0.000 1.027 66 K CA 0.037 56.324 56.287 -0.001 0.000 0.969 66 K CB 0.761 33.250 32.500 -0.019 0.000 0.954 66 K HN 0.676 nan 8.250 nan 0.000 0.474 67 A N 0.000 122.839 122.820 0.031 0.000 2.254 67 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 67 A CA 0.000 52.079 52.037 0.070 0.000 0.836 67 A CB 0.000 19.073 19.000 0.122 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486