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 2cc6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.782 176.094 -0.520 0.000 1.182 2 V CA 0.000 62.096 62.300 -0.339 0.000 1.235 2 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 3 F N 2.378 122.267 119.950 -0.101 0.000 2.470 3 F HA 0.777 5.303 4.527 -0.000 0.000 0.329 3 F C 0.223 175.808 175.800 -0.357 0.000 1.072 3 F CA -0.534 57.325 58.000 -0.235 0.000 0.989 3 F CB 1.808 40.711 39.000 -0.161 0.000 1.193 3 F HN 0.398 nan 8.300 nan 0.000 0.481 4 K N 1.845 121.946 120.400 -0.500 0.000 2.375 4 K HA 0.547 4.865 4.320 -0.002 0.000 0.249 4 K C -1.450 174.761 176.600 -0.650 0.000 0.942 4 K CA -0.842 55.083 56.287 -0.603 0.000 0.806 4 K CB 1.670 33.681 32.500 -0.815 0.000 1.227 4 K HN 0.621 nan 8.250 nan 0.000 0.430 5 K N 1.986 122.220 120.400 -0.277 0.000 2.259 5 K HA 0.381 4.700 4.320 -0.002 0.000 0.252 5 K C -1.029 175.601 176.600 0.051 0.000 0.936 5 K CA -0.996 55.222 56.287 -0.115 0.000 0.810 5 K CB 2.064 34.507 32.500 -0.096 0.000 1.143 5 K HN 0.427 nan 8.250 nan 0.000 0.427 6 V N 0.478 120.479 119.914 0.145 0.000 2.581 6 V HA 0.525 4.644 4.120 -0.002 0.000 0.303 6 V C -0.858 175.269 176.094 0.055 0.000 1.041 6 V CA -1.128 61.243 62.300 0.119 0.000 0.907 6 V CB 1.449 33.360 31.823 0.146 0.000 0.994 6 V HN 0.579 nan 8.190 nan 0.000 0.442 7 L N 5.753 127.000 121.223 0.039 0.000 2.272 7 L HA 0.643 4.982 4.340 -0.002 0.000 0.284 7 L C -0.684 176.200 176.870 0.023 0.000 1.045 7 L CA 0.054 54.910 54.840 0.027 0.000 0.842 7 L CB 0.123 42.196 42.059 0.023 0.000 1.224 7 L HN 0.731 nan 8.230 nan 0.000 0.430 8 L N 3.924 125.160 121.223 0.022 0.000 2.362 8 L HA 0.593 4.932 4.340 -0.002 0.000 0.271 8 L C -0.126 176.760 176.870 0.025 0.000 1.002 8 L CA -0.594 54.258 54.840 0.019 0.000 0.818 8 L CB 2.209 44.276 42.059 0.013 0.000 1.298 8 L HN 0.392 nan 8.230 nan 0.000 0.420 9 T N 1.475 116.045 114.554 0.027 0.000 2.788 9 T HA 0.452 4.801 4.350 -0.002 0.000 0.296 9 T C 0.321 175.045 174.700 0.040 0.000 1.009 9 T CA -0.513 61.610 62.100 0.037 0.000 0.949 9 T CB 1.382 70.271 68.868 0.036 0.000 0.946 9 T HN 0.731 nan 8.240 nan 0.000 0.453 10 G N 2.100 110.931 108.800 0.052 0.000 2.476 10 G HA2 0.610 4.568 3.960 -0.002 0.000 0.286 10 G HA3 0.610 4.568 3.960 -0.002 0.000 0.286 10 G C -0.088 174.855 174.900 0.072 0.000 1.177 10 G CA -0.551 44.582 45.100 0.054 0.000 0.870 10 G HN 0.739 nan 8.290 nan 0.000 0.528 11 T N -2.551 112.040 114.554 0.061 0.000 2.906 11 T HA 0.734 5.083 4.350 -0.002 0.000 0.295 11 T C -0.536 174.205 174.700 0.069 0.000 1.061 11 T CA -0.740 61.399 62.100 0.066 0.000 1.000 11 T CB 2.036 70.925 68.868 0.035 0.000 1.103 11 T HN 1.078 nan 8.240 nan 0.000 0.486 12 S N 0.007 115.760 115.700 0.090 0.000 2.537 12 S HA 0.345 4.814 4.470 -0.002 0.000 0.271 12 S C -0.221 174.462 174.600 0.137 0.000 1.148 12 S CA -0.665 57.593 58.200 0.097 0.000 0.868 12 S CB 1.812 65.072 63.200 0.101 0.000 1.115 12 S HN 0.814 nan 8.310 nan 0.000 0.461 13 E N 1.340 121.601 120.200 0.102 0.000 2.476 13 E HA 0.081 4.430 4.350 -0.002 0.000 0.191 13 E C 0.561 177.303 176.600 0.238 0.000 1.064 13 E CA 0.179 56.648 56.400 0.116 0.000 0.866 13 E CB 0.318 30.040 29.700 0.037 0.000 0.952 13 E HN 0.475 nan 8.360 nan 0.000 0.492 14 E N -0.112 120.197 120.200 0.181 0.000 2.279 14 E HA 0.082 4.431 4.350 -0.002 0.000 0.199 14 E C 0.812 177.245 176.600 -0.278 0.000 0.893 14 E CA 0.610 57.017 56.400 0.010 0.000 0.978 14 E CB 0.633 30.323 29.700 -0.017 0.000 0.964 14 E HN 0.118 nan 8.360 nan 0.000 0.486 15 S N -1.380 114.141 115.700 -0.298 0.000 2.587 15 S HA 0.372 4.841 4.470 -0.002 0.000 0.269 15 S C 0.206 174.618 174.600 -0.314 0.000 1.154 15 S CA -0.715 57.166 58.200 -0.531 0.000 0.824 15 S CB -0.119 62.920 63.200 -0.269 0.000 1.118 15 S HN -0.009 nan 8.310 nan 0.000 0.462 16 F N 0.994 120.850 119.950 -0.157 0.000 2.171 16 F HA -0.056 4.475 4.527 0.006 0.000 0.300 16 F C 2.887 178.683 175.800 -0.008 0.000 1.090 16 F CA 1.549 59.535 58.000 -0.023 0.000 1.293 16 F CB -0.495 38.492 39.000 -0.021 0.000 1.013 16 F HN 0.649 nan 8.300 nan 0.000 0.486 17 T N -0.076 114.560 114.554 0.137 0.000 2.708 17 T HA -0.198 4.150 4.350 -0.002 0.000 0.266 17 T C 2.249 176.987 174.700 0.063 0.000 1.037 17 T CA 1.287 63.437 62.100 0.084 0.000 1.146 17 T CB -0.560 68.335 68.868 0.044 0.000 0.865 17 T HN 0.323 nan 8.240 nan 0.000 0.435 18 A N 1.288 124.130 122.820 0.036 0.000 1.972 18 A HA 0.198 4.517 4.320 -0.002 0.000 0.219 18 A C 2.600 180.220 177.584 0.060 0.000 1.169 18 A CA 1.714 53.771 52.037 0.034 0.000 0.635 18 A CB -0.951 18.056 19.000 0.013 0.000 0.810 18 A HN 0.504 nan 8.150 nan 0.000 0.446 19 A N -0.098 122.778 122.820 0.094 0.000 1.930 19 A HA 0.202 4.521 4.320 -0.002 0.000 0.217 19 A C 2.485 180.128 177.584 0.098 0.000 1.175 19 A CA 1.873 53.979 52.037 0.116 0.000 0.627 19 A CB -0.944 18.169 19.000 0.188 0.000 0.815 19 A HN 1.001 nan 8.150 nan 0.000 0.443 20 A N 0.049 122.931 122.820 0.103 0.000 1.902 20 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 20 A C 1.801 179.419 177.584 0.056 0.000 1.181 20 A CA 1.924 54.007 52.037 0.077 0.000 0.623 20 A CB -0.611 18.435 19.000 0.077 0.000 0.818 20 A HN 0.440 nan 8.150 nan 0.000 0.443 21 D N -0.392 120.039 120.400 0.052 0.000 2.144 21 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 21 D C 1.595 177.914 176.300 0.031 0.000 0.984 21 D CA 1.629 55.651 54.000 0.038 0.000 0.834 21 D CB -0.401 40.418 40.800 0.032 0.000 0.955 21 D HN 0.579 nan 8.370 nan 0.000 0.465 22 D N 0.126 120.548 120.400 0.036 0.000 2.117 22 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 22 D C 1.922 178.235 176.300 0.022 0.000 0.987 22 D CA 1.614 55.631 54.000 0.029 0.000 0.829 22 D CB -0.003 40.819 40.800 0.036 0.000 0.961 22 D HN 0.098 nan 8.370 nan 0.000 0.460 23 A N 0.041 122.878 122.820 0.028 0.000 1.898 23 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 23 A C 2.409 179.998 177.584 0.008 0.000 1.181 23 A CA 1.210 53.259 52.037 0.019 0.000 0.620 23 A CB -0.775 18.242 19.000 0.028 0.000 0.819 23 A HN 0.374 nan 8.150 nan 0.000 0.442 24 I N -0.036 120.543 120.570 0.014 0.000 2.226 24 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 24 I C 1.847 177.961 176.117 -0.003 0.000 1.100 24 I CA 1.370 62.674 61.300 0.007 0.000 1.374 24 I CB -0.528 37.484 38.000 0.021 0.000 1.057 24 I HN 0.225 nan 8.210 nan 0.000 0.413 25 D N 0.675 121.077 120.400 0.002 0.000 2.116 25 D HA -0.229 4.409 4.640 -0.002 0.000 0.193 25 D C 2.212 178.502 176.300 -0.017 0.000 0.998 25 D CA 1.239 55.237 54.000 -0.004 0.000 0.836 25 D CB -0.286 40.515 40.800 0.002 0.000 0.951 25 D HN 0.102 nan 8.370 nan 0.000 0.449 26 R N 1.101 121.591 120.500 -0.017 0.000 2.081 26 R HA 0.003 4.342 4.340 -0.002 0.000 0.235 26 R C 1.957 178.226 176.300 -0.052 0.000 1.131 26 R CA 1.700 57.783 56.100 -0.028 0.000 0.960 26 R CB -0.887 29.401 30.300 -0.020 0.000 0.856 26 R HN 0.098 nan 8.270 nan 0.000 0.436 27 A N 0.707 123.492 122.820 -0.058 0.000 1.908 27 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 27 A C 1.959 179.473 177.584 -0.117 0.000 1.181 27 A CA 1.775 53.749 52.037 -0.104 0.000 0.627 27 A CB -0.531 18.417 19.000 -0.087 0.000 0.818 27 A HN 0.545 nan 8.150 nan 0.000 0.445 28 E N -0.320 119.837 120.200 -0.071 0.000 2.268 28 E HA -0.148 4.200 4.350 -0.002 0.000 0.195 28 E C 1.001 177.566 176.600 -0.059 0.000 0.995 28 E CA 0.815 57.179 56.400 -0.059 0.000 0.836 28 E CB -0.142 29.542 29.700 -0.028 0.000 0.763 28 E HN 0.529 nan 8.360 nan 0.000 0.491 29 D N -0.134 120.232 120.400 -0.056 0.000 2.224 29 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 29 D C 1.896 178.157 176.300 -0.064 0.000 0.965 29 D CA 1.559 55.530 54.000 -0.049 0.000 0.852 29 D CB 0.092 40.868 40.800 -0.040 0.000 0.947 29 D HN 0.285 nan 8.370 nan 0.000 0.494 30 T N -3.019 111.478 114.554 -0.095 0.000 2.975 30 T HA 0.328 4.677 4.350 -0.002 0.000 0.257 30 T C 0.696 175.296 174.700 -0.166 0.000 1.003 30 T CA -0.257 61.775 62.100 -0.113 0.000 0.932 30 T CB 0.578 69.377 68.868 -0.114 0.000 1.087 30 T HN -0.096 nan 8.240 nan 0.000 0.512 31 L N 1.080 122.181 121.223 -0.204 0.000 2.422 31 L HA 0.653 4.992 4.340 -0.002 0.000 0.264 31 L C -1.280 175.489 176.870 -0.169 0.000 0.984 31 L CA -1.101 53.564 54.840 -0.293 0.000 0.819 31 L CB 2.315 44.005 42.059 -0.616 0.000 1.330 31 L HN -0.056 nan 8.230 nan 0.000 0.410 32 D N 1.125 121.459 120.400 -0.109 0.000 2.294 32 D HA 0.307 4.946 4.640 -0.002 0.000 0.250 32 D C -0.133 176.190 176.300 0.039 0.000 1.058 32 D CA 0.187 54.174 54.000 -0.023 0.000 0.950 32 D CB 0.568 41.371 40.800 0.005 0.000 1.158 32 D HN 0.521 nan 8.370 nan 0.000 0.453 33 N N 0.119 118.859 118.700 0.066 0.000 2.754 33 N HA -0.156 4.583 4.740 -0.002 0.000 0.248 33 N C -0.957 174.653 175.510 0.168 0.000 1.093 33 N CA 0.169 53.291 53.050 0.121 0.000 0.699 33 N CB -1.671 36.902 38.487 0.142 0.000 1.016 33 N HN 0.093 nan 8.380 nan 0.000 0.552 34 V N 1.087 121.067 119.914 0.109 0.000 2.529 34 V HA 0.088 4.206 4.120 -0.002 0.000 0.292 34 V C 1.814 177.971 176.094 0.105 0.000 1.028 34 V CA 0.371 62.732 62.300 0.102 0.000 1.074 34 V CB 1.370 33.211 31.823 0.031 0.000 0.958 34 V HN 0.297 nan 8.190 nan 0.000 0.481 35 V N 1.754 121.724 119.914 0.093 0.000 3.359 35 V HA 0.476 4.595 4.120 -0.002 0.000 0.245 35 V C 0.100 176.368 176.094 0.289 0.000 1.247 35 V CA 0.184 62.599 62.300 0.191 0.000 1.145 35 V CB 0.018 32.028 31.823 0.311 0.000 0.906 35 V HN 0.888 nan 8.190 nan 0.000 0.464 36 W N -0.938 120.368 121.300 0.010 0.000 2.989 36 W HA 0.859 5.514 4.660 -0.008 0.000 0.344 36 W C -1.279 175.241 176.519 0.002 0.000 1.233 36 W CA -0.914 56.422 57.345 -0.016 0.000 1.187 36 W CB 0.732 30.152 29.460 -0.068 0.000 1.443 36 W HN 0.144 nan 8.180 nan 0.000 0.573 37 A N 1.256 124.223 122.820 0.245 0.000 2.449 37 A HA 0.763 5.082 4.320 -0.002 0.000 0.302 37 A C -1.456 176.274 177.584 0.243 0.000 1.048 37 A CA -0.899 51.214 52.037 0.126 0.000 0.708 37 A CB 1.816 20.859 19.000 0.071 0.000 1.274 37 A HN 0.629 nan 8.150 nan 0.000 0.410 38 E N 1.113 121.422 120.200 0.181 0.000 2.176 38 E HA 0.447 4.796 4.350 -0.002 0.000 0.267 38 E C -1.008 175.640 176.600 0.080 0.000 0.893 38 E CA -0.817 55.675 56.400 0.153 0.000 0.761 38 E CB 2.267 32.075 29.700 0.180 0.000 1.133 38 E HN 0.403 nan 8.360 nan 0.000 0.409 39 V N 3.637 123.584 119.914 0.054 0.000 2.521 39 V HA -0.018 4.100 4.120 -0.002 0.000 0.286 39 V C 1.103 177.205 176.094 0.013 0.000 1.034 39 V CA 0.227 62.542 62.300 0.025 0.000 1.045 39 V CB 0.900 32.726 31.823 0.004 0.000 0.974 39 V HN 0.696 nan 8.190 nan 0.000 0.480 40 V N -0.183 119.736 119.914 0.009 0.000 3.604 40 V HA 0.539 4.658 4.120 -0.002 0.000 0.277 40 V C 0.161 176.247 176.094 -0.012 0.000 1.399 40 V CA 0.292 62.594 62.300 0.003 0.000 1.034 40 V CB 0.761 32.592 31.823 0.014 0.000 0.824 40 V HN 0.759 nan 8.190 nan 0.000 0.439 41 D N -0.659 119.729 120.400 -0.021 0.000 2.663 41 D HA 0.499 5.138 4.640 -0.002 0.000 0.233 41 D C -1.524 174.740 176.300 -0.060 0.000 1.240 41 D CA -0.181 53.797 54.000 -0.036 0.000 0.774 41 D CB 2.417 43.210 40.800 -0.011 0.000 1.443 41 D HN 0.364 nan 8.370 nan 0.000 0.441 42 Q N 0.100 119.835 119.800 -0.109 0.000 2.345 42 Q HA 0.771 5.110 4.340 -0.002 0.000 0.275 42 Q C -0.661 175.310 176.000 -0.049 0.000 1.063 42 Q CA -1.071 54.630 55.803 -0.169 0.000 0.819 42 Q CB 2.854 31.218 28.738 -0.622 0.000 1.356 42 Q HN 0.511 nan 8.270 nan 0.000 0.418 43 G N -0.092 108.804 108.800 0.159 0.000 2.600 43 G HA2 0.634 4.592 3.960 -0.002 0.000 0.293 43 G HA3 0.634 4.592 3.960 -0.002 0.000 0.293 43 G C -1.754 173.334 174.900 0.314 0.000 1.408 43 G CA -0.473 44.749 45.100 0.203 0.000 0.782 43 G HN 0.342 nan 8.290 nan 0.000 0.482 44 V N 0.363 120.381 119.914 0.173 0.000 2.569 44 V HA 0.512 4.631 4.120 -0.002 0.000 0.301 44 V C -0.619 175.458 176.094 -0.029 0.000 1.044 44 V CA -0.763 61.561 62.300 0.040 0.000 0.874 44 V CB 1.523 33.360 31.823 0.023 0.000 1.002 44 V HN 0.863 nan 8.190 nan 0.000 0.424 45 E N 3.449 123.600 120.200 -0.082 0.000 2.259 45 E HA 0.520 4.869 4.350 -0.002 0.000 0.281 45 E C -0.111 176.427 176.600 -0.104 0.000 1.037 45 E CA 0.212 56.569 56.400 -0.071 0.000 0.854 45 E CB 1.178 30.842 29.700 -0.061 0.000 1.051 45 E HN 0.588 nan 8.360 nan 0.000 0.409 46 I N 2.369 122.899 120.570 -0.067 0.000 3.739 46 I HA 0.269 4.438 4.170 -0.002 0.000 0.272 46 I C 1.426 177.515 176.117 -0.046 0.000 1.167 46 I CA 0.132 61.393 61.300 -0.065 0.000 1.386 46 I CB 0.505 38.479 38.000 -0.044 0.000 1.490 46 I HN 0.611 nan 8.210 nan 0.000 0.452 47 G N 0.665 109.446 108.800 -0.032 0.000 3.949 47 G HA2 0.549 4.508 3.960 -0.002 0.000 0.295 47 G HA3 0.549 4.508 3.960 -0.002 0.000 0.295 47 G C 0.423 175.311 174.900 -0.021 0.000 1.286 47 G CA 0.619 45.705 45.100 -0.023 0.000 1.171 47 G HN 0.368 nan 8.290 nan 0.000 0.586 48 A N -0.632 122.172 122.820 -0.026 0.000 2.653 48 A HA 0.517 4.836 4.320 -0.002 0.000 0.231 48 A C 0.058 177.626 177.584 -0.026 0.000 1.146 48 A CA 0.529 52.553 52.037 -0.022 0.000 1.024 48 A CB 0.132 19.122 19.000 -0.018 0.000 1.202 48 A HN 0.943 nan 8.150 nan 0.000 0.543 49 V N -3.053 116.840 119.914 -0.035 0.000 3.040 49 V HA 0.567 4.685 4.120 -0.002 0.000 0.312 49 V C 0.681 176.751 176.094 -0.039 0.000 1.115 49 V CA -0.534 61.742 62.300 -0.040 0.000 0.998 49 V CB 1.554 33.344 31.823 -0.056 0.000 1.042 49 V HN 0.261 nan 8.190 nan 0.000 0.433 50 E N 0.509 120.688 120.200 -0.034 0.000 2.072 50 E HA 0.024 4.373 4.350 -0.002 0.000 0.191 50 E C 0.427 177.006 176.600 -0.035 0.000 0.985 50 E CA 1.124 57.507 56.400 -0.029 0.000 0.801 50 E CB 0.337 30.024 29.700 -0.021 0.000 0.750 50 E HN 0.782 nan 8.360 nan 0.000 0.452 51 E N 0.605 120.776 120.200 -0.047 0.000 2.238 51 E HA 0.264 4.612 4.350 -0.002 0.000 0.267 51 E C -0.810 175.723 176.600 -0.111 0.000 0.887 51 E CA -0.649 55.716 56.400 -0.059 0.000 0.769 51 E CB 1.507 31.183 29.700 -0.040 0.000 1.187 51 E HN -0.010 nan 8.360 nan 0.000 0.416 52 R N 0.811 121.218 120.500 -0.154 0.000 2.566 52 R HA 0.025 4.364 4.340 -0.002 0.000 0.273 52 R C -0.356 175.672 176.300 -0.453 0.000 0.981 52 R CA 0.830 56.749 56.100 -0.303 0.000 1.091 52 R CB 0.202 30.276 30.300 -0.377 0.000 0.924 52 R HN 0.283 nan 8.270 nan 0.000 0.411 53 T N 4.092 118.374 114.554 -0.453 0.000 2.809 53 T HA 0.253 4.602 4.350 -0.002 0.000 0.296 53 T C -0.821 173.607 174.700 -0.453 0.000 1.015 53 T CA -0.603 61.271 62.100 -0.377 0.000 0.954 53 T CB 0.320 69.093 68.868 -0.158 0.000 0.950 53 T HN 0.270 nan 8.240 nan 0.000 0.450 54 Y N 2.322 122.582 120.300 -0.067 0.000 2.359 54 Y HA 0.346 4.894 4.550 -0.004 0.000 0.330 54 Y C 1.166 177.108 175.900 0.070 0.000 1.143 54 Y CA -0.494 57.567 58.100 -0.066 0.000 1.318 54 Y CB 0.561 38.813 38.460 -0.347 0.000 1.234 54 Y HN 0.428 nan 8.280 nan 0.000 0.522 55 Q N 1.779 121.766 119.800 0.311 0.000 2.353 55 Q HA 0.536 4.875 4.340 -0.002 0.000 0.268 55 Q C -1.139 175.030 176.000 0.282 0.000 1.045 55 Q CA -0.869 55.071 55.803 0.227 0.000 0.811 55 Q CB 2.449 31.266 28.738 0.133 0.000 1.305 55 Q HN 0.604 nan 8.270 nan 0.000 0.447 56 T N 1.578 116.250 114.554 0.197 0.000 2.881 56 T HA 0.230 4.578 4.350 -0.002 0.000 0.291 56 T C -1.030 173.718 174.700 0.080 0.000 0.990 56 T CA -0.606 61.577 62.100 0.137 0.000 0.976 56 T CB 1.362 70.324 68.868 0.158 0.000 0.970 56 T HN 0.490 nan 8.240 nan 0.000 0.438 57 E N 2.911 123.140 120.200 0.048 0.000 2.227 57 E HA 0.548 4.897 4.350 -0.002 0.000 0.282 57 E C -0.634 175.984 176.600 0.031 0.000 1.015 57 E CA -0.746 55.676 56.400 0.036 0.000 0.823 57 E CB 0.737 30.452 29.700 0.026 0.000 1.081 57 E HN 0.510 nan 8.360 nan 0.000 0.396 58 V N 1.468 121.401 119.914 0.032 0.000 2.789 58 V HA 0.414 4.533 4.120 -0.002 0.000 0.311 58 V C -0.667 175.443 176.094 0.026 0.000 1.073 58 V CA -1.203 61.117 62.300 0.033 0.000 0.921 58 V CB 1.825 33.670 31.823 0.038 0.000 1.009 58 V HN 0.586 nan 8.190 nan 0.000 0.426 59 Q N 2.192 122.007 119.800 0.026 0.000 2.314 59 Q HA 0.488 4.827 4.340 -0.002 0.000 0.257 59 Q C -0.723 175.256 176.000 -0.035 0.000 0.975 59 Q CA -0.193 55.614 55.803 0.007 0.000 0.933 59 Q CB 1.902 30.651 28.738 0.018 0.000 1.195 59 Q HN 0.744 nan 8.270 nan 0.000 0.426 60 V N 2.256 122.146 119.914 -0.040 0.000 2.350 60 V HA 0.477 4.596 4.120 -0.002 0.000 0.276 60 V C 0.078 176.098 176.094 -0.123 0.000 1.028 60 V CA -0.782 61.472 62.300 -0.076 0.000 0.860 60 V CB 1.234 33.053 31.823 -0.006 0.000 0.990 60 V HN 0.778 nan 8.190 nan 0.000 0.453 61 A N 6.258 128.800 122.820 -0.464 0.000 2.309 61 A HA 0.921 5.240 4.320 -0.002 0.000 0.298 61 A C -0.640 176.766 177.584 -0.298 0.000 1.165 61 A CA -0.330 51.285 52.037 -0.703 0.000 0.821 61 A CB 0.371 18.192 19.000 -1.966 0.000 1.102 61 A HN 0.936 nan 8.150 nan 0.000 0.500 62 F N -0.274 119.537 119.950 -0.232 0.000 2.588 62 F HA 0.702 5.227 4.527 -0.002 0.000 0.310 62 F C -0.390 175.465 175.800 0.092 0.000 1.082 62 F CA -0.994 56.973 58.000 -0.054 0.000 0.929 62 F CB 1.488 40.457 39.000 -0.052 0.000 1.254 62 F HN 0.572 nan 8.300 nan 0.000 0.455 63 E N 3.140 123.481 120.200 0.236 0.000 2.229 63 E HA 0.399 4.748 4.350 -0.002 0.000 0.283 63 E C -0.930 175.671 176.600 0.001 0.000 1.030 63 E CA -0.592 55.828 56.400 0.033 0.000 0.836 63 E CB 0.965 30.697 29.700 0.052 0.000 1.068 63 E HN 0.703 nan 8.360 nan 0.000 0.401 64 L N 4.660 125.803 121.223 -0.132 0.000 2.436 64 L HA 0.270 4.609 4.340 -0.002 0.000 0.265 64 L C 0.018 176.860 176.870 -0.047 0.000 1.168 64 L CA -0.213 54.596 54.840 -0.052 0.000 0.815 64 L CB 0.408 42.406 42.059 -0.101 0.000 1.109 64 L HN 0.793 nan 8.230 nan 0.000 0.462 65 D N 0.000 120.399 120.400 -0.002 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 65 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 65 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683