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 2cif_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGXXXE 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 0.000 175.801 176.094 -0.488 0.000 1.182 2 V CA 0.000 62.099 62.300 -0.336 0.000 1.235 2 V CB 0.000 31.727 31.823 -0.160 0.000 1.184 3 F N 2.376 122.304 119.950 -0.036 0.000 2.497 3 F HA 0.863 5.389 4.527 -0.002 0.000 0.331 3 F C 0.243 175.860 175.800 -0.305 0.000 1.060 3 F CA -0.616 57.293 58.000 -0.152 0.000 0.989 3 F CB 1.766 40.728 39.000 -0.064 0.000 1.245 3 F HN 0.494 nan 8.300 nan 0.000 0.486 4 K N 0.734 120.862 120.400 -0.453 0.000 2.480 4 K HA 0.604 4.922 4.320 -0.004 0.000 0.258 4 K C -1.749 174.337 176.600 -0.858 0.000 0.990 4 K CA -0.816 55.074 56.287 -0.661 0.000 0.857 4 K CB 2.073 34.085 32.500 -0.812 0.000 1.384 4 K HN 0.616 nan 8.250 nan 0.000 0.446 5 K N 1.296 121.397 120.400 -0.497 0.000 2.469 5 K HA 0.481 4.799 4.320 -0.004 0.000 0.254 5 K C -1.467 175.065 176.600 -0.114 0.000 0.939 5 K CA -1.076 55.017 56.287 -0.324 0.000 0.812 5 K CB 2.315 34.685 32.500 -0.216 0.000 1.301 5 K HN 0.452 nan 8.250 nan 0.000 0.433 6 V N -0.384 119.530 119.914 -0.001 0.000 2.823 6 V HA 0.549 4.666 4.120 -0.004 0.000 0.312 6 V C -1.129 174.979 176.094 0.022 0.000 1.072 6 V CA -1.117 61.220 62.300 0.061 0.000 0.937 6 V CB 1.737 33.659 31.823 0.166 0.000 1.013 6 V HN 0.581 nan 8.190 nan 0.000 0.430 7 L N 5.157 126.392 121.223 0.020 0.000 2.314 7 L HA 0.643 4.981 4.340 -0.004 0.000 0.275 7 L C -0.601 176.280 176.870 0.018 0.000 1.068 7 L CA -0.120 54.727 54.840 0.011 0.000 0.894 7 L CB -0.324 41.740 42.059 0.008 0.000 1.275 7 L HN 0.726 nan 8.230 nan 0.000 0.432 8 L N 2.683 123.917 121.223 0.019 0.000 2.342 8 L HA 0.678 5.016 4.340 -0.004 0.000 0.271 8 L C 0.165 177.049 176.870 0.024 0.000 1.008 8 L CA -0.622 54.231 54.840 0.022 0.000 0.818 8 L CB 1.871 43.944 42.059 0.023 0.000 1.296 8 L HN 0.262 nan 8.230 nan 0.000 0.427 9 T N 0.982 115.553 114.554 0.027 0.000 2.770 9 T HA 0.580 4.928 4.350 -0.004 0.000 0.283 9 T C 0.286 175.011 174.700 0.042 0.000 0.988 9 T CA -0.569 61.553 62.100 0.036 0.000 0.957 9 T CB 1.514 70.401 68.868 0.033 0.000 0.930 9 T HN 0.794 nan 8.240 nan 0.000 0.443 10 G N 1.709 110.543 108.800 0.056 0.000 2.461 10 G HA2 0.730 4.687 3.960 -0.004 0.000 0.329 10 G HA3 0.730 4.687 3.960 -0.004 0.000 0.329 10 G C -0.525 174.421 174.900 0.077 0.000 1.170 10 G CA -0.752 44.383 45.100 0.058 0.000 0.935 10 G HN 0.808 nan 8.290 nan 0.000 0.492 11 T N -2.701 111.896 114.554 0.072 0.000 2.956 11 T HA 0.678 5.026 4.350 -0.004 0.000 0.312 11 T C -0.660 174.086 174.700 0.077 0.000 1.151 11 T CA -0.614 61.536 62.100 0.083 0.000 1.024 11 T CB 1.685 70.585 68.868 0.053 0.000 1.140 11 T HN 1.236 nan 8.240 nan 0.000 0.473 12 S N 0.952 116.713 115.700 0.101 0.000 2.564 12 S HA 0.456 4.924 4.470 -0.004 0.000 0.274 12 S C -0.159 174.518 174.600 0.127 0.000 1.124 12 S CA -0.791 57.464 58.200 0.091 0.000 0.869 12 S CB 1.758 65.010 63.200 0.086 0.000 1.105 12 S HN 0.823 nan 8.310 nan 0.000 0.472 13 E N 1.437 121.695 120.200 0.097 0.000 2.444 13 E HA 0.156 4.504 4.350 -0.004 0.000 0.191 13 E C 0.353 177.069 176.600 0.192 0.000 1.041 13 E CA -0.176 56.295 56.400 0.120 0.000 0.883 13 E CB 0.290 30.012 29.700 0.035 0.000 1.024 13 E HN 0.578 nan 8.360 nan 0.000 0.470 14 E N 0.991 121.273 120.200 0.136 0.000 2.134 14 E HA 0.052 4.399 4.350 -0.004 0.000 0.194 14 E C 1.115 177.587 176.600 -0.214 0.000 0.937 14 E CA 0.691 57.099 56.400 0.013 0.000 0.874 14 E CB 0.297 29.985 29.700 -0.019 0.000 0.853 14 E HN 0.155 nan 8.360 nan 0.000 0.471 15 S N -1.335 114.225 115.700 -0.233 0.000 2.588 15 S HA 0.373 4.841 4.470 -0.004 0.000 0.269 15 S C 0.409 174.851 174.600 -0.262 0.000 1.157 15 S CA -0.756 57.139 58.200 -0.510 0.000 0.824 15 S CB 0.003 63.035 63.200 -0.280 0.000 1.126 15 S HN 0.009 nan 8.310 nan 0.000 0.464 16 F N 1.044 120.896 119.950 -0.163 0.000 2.087 16 F HA -0.195 4.335 4.527 0.004 0.000 0.299 16 F C 2.959 178.750 175.800 -0.015 0.000 1.100 16 F CA 1.864 59.848 58.000 -0.026 0.000 1.226 16 F CB -0.739 38.242 39.000 -0.031 0.000 0.983 16 F HN 0.657 nan 8.300 nan 0.000 0.479 17 T N -0.017 114.623 114.554 0.145 0.000 2.622 17 T HA -0.240 4.107 4.350 -0.004 0.000 0.266 17 T C 2.232 176.971 174.700 0.065 0.000 1.047 17 T CA 1.414 63.564 62.100 0.084 0.000 1.159 17 T CB -0.721 68.172 68.868 0.041 0.000 0.863 17 T HN 0.348 nan 8.240 nan 0.000 0.422 18 A N 1.470 124.314 122.820 0.040 0.000 1.958 18 A HA -0.078 4.240 4.320 -0.004 0.000 0.221 18 A C 2.595 180.219 177.584 0.066 0.000 1.178 18 A CA 2.267 54.328 52.037 0.040 0.000 0.642 18 A CB -1.155 17.857 19.000 0.020 0.000 0.816 18 A HN 0.559 nan 8.150 nan 0.000 0.453 19 A N -0.567 122.316 122.820 0.104 0.000 1.969 19 A HA 0.214 4.532 4.320 -0.004 0.000 0.218 19 A C 2.466 180.112 177.584 0.104 0.000 1.169 19 A CA 1.990 54.105 52.037 0.130 0.000 0.635 19 A CB -0.924 18.206 19.000 0.217 0.000 0.810 19 A HN 1.043 nan 8.150 nan 0.000 0.445 20 A N 0.437 123.317 122.820 0.100 0.000 1.828 20 A HA -0.173 4.145 4.320 -0.004 0.000 0.215 20 A C 1.769 179.386 177.584 0.054 0.000 1.203 20 A CA 1.851 53.931 52.037 0.071 0.000 0.614 20 A CB -0.910 18.130 19.000 0.067 0.000 0.844 20 A HN 0.407 nan 8.150 nan 0.000 0.445 21 D N -0.111 120.318 120.400 0.049 0.000 2.191 21 D HA -0.243 4.395 4.640 -0.004 0.000 0.190 21 D C 1.557 177.877 176.300 0.034 0.000 1.007 21 D CA 1.905 55.928 54.000 0.037 0.000 0.865 21 D CB -0.629 40.190 40.800 0.032 0.000 0.929 21 D HN 0.579 nan 8.370 nan 0.000 0.447 22 D N -0.050 120.373 120.400 0.039 0.000 2.157 22 D HA -0.202 4.436 4.640 -0.004 0.000 0.191 22 D C 1.819 178.136 176.300 0.028 0.000 1.004 22 D CA 2.353 56.373 54.000 0.034 0.000 0.854 22 D CB -0.281 40.544 40.800 0.042 0.000 0.936 22 D HN 0.191 nan 8.370 nan 0.000 0.446 23 A N -0.049 122.791 122.820 0.032 0.000 1.930 23 A HA 0.013 4.330 4.320 -0.004 0.000 0.215 23 A C 2.473 180.069 177.584 0.019 0.000 1.176 23 A CA 0.911 52.963 52.037 0.026 0.000 0.632 23 A CB -0.494 18.524 19.000 0.030 0.000 0.819 23 A HN 0.384 nan 8.150 nan 0.000 0.445 24 I N 0.319 120.903 120.570 0.023 0.000 2.315 24 I HA -0.192 3.975 4.170 -0.004 0.000 0.248 24 I C 1.464 177.588 176.117 0.012 0.000 1.117 24 I CA 1.399 62.711 61.300 0.019 0.000 1.404 24 I CB -0.997 37.019 38.000 0.026 0.000 1.071 24 I HN 0.257 nan 8.210 nan 0.000 0.419 25 D N 0.845 121.252 120.400 0.012 0.000 2.149 25 D HA -0.201 4.437 4.640 -0.004 0.000 0.198 25 D C 2.220 178.517 176.300 -0.004 0.000 0.990 25 D CA 1.177 55.180 54.000 0.006 0.000 0.839 25 D CB -0.203 40.602 40.800 0.009 0.000 0.948 25 D HN 0.172 nan 8.370 nan 0.000 0.460 26 R N 0.927 121.426 120.500 -0.003 0.000 2.061 26 R HA 0.019 4.357 4.340 -0.004 0.000 0.230 26 R C 2.164 178.447 176.300 -0.028 0.000 1.140 26 R CA 1.588 57.681 56.100 -0.012 0.000 0.940 26 R CB -0.810 29.487 30.300 -0.005 0.000 0.839 26 R HN 0.067 nan 8.270 nan 0.000 0.429 27 A N 0.693 123.499 122.820 -0.023 0.000 1.985 27 A HA -0.303 4.015 4.320 -0.004 0.000 0.223 27 A C 1.969 179.508 177.584 -0.076 0.000 1.189 27 A CA 2.257 54.265 52.037 -0.047 0.000 0.658 27 A CB -0.623 18.372 19.000 -0.008 0.000 0.820 27 A HN 0.585 nan 8.150 nan 0.000 0.464 28 E N -0.923 119.251 120.200 -0.044 0.000 2.086 28 E HA -0.113 4.234 4.350 -0.004 0.000 0.190 28 E C 1.511 178.081 176.600 -0.049 0.000 0.975 28 E CA 0.532 56.905 56.400 -0.045 0.000 0.813 28 E CB -0.235 29.455 29.700 -0.018 0.000 0.768 28 E HN 0.526 nan 8.360 nan 0.000 0.457 29 D N 0.618 120.996 120.400 -0.037 0.000 2.242 29 D HA -0.187 4.451 4.640 -0.004 0.000 0.190 29 D C 1.783 178.049 176.300 -0.056 0.000 1.012 29 D CA 2.303 56.280 54.000 -0.038 0.000 0.875 29 D CB -0.351 40.432 40.800 -0.028 0.000 0.922 29 D HN 0.303 nan 8.370 nan 0.000 0.448 30 T N -2.662 111.844 114.554 -0.080 0.000 3.084 30 T HA 0.444 4.792 4.350 -0.004 0.000 0.270 30 T C 0.580 175.179 174.700 -0.169 0.000 1.008 30 T CA -0.359 61.679 62.100 -0.103 0.000 0.900 30 T CB 0.382 69.199 68.868 -0.085 0.000 1.084 30 T HN -0.071 nan 8.240 nan 0.000 0.538 31 L N 1.017 122.114 121.223 -0.210 0.000 2.409 31 L HA 0.611 4.949 4.340 -0.004 0.000 0.262 31 L C -0.842 175.901 176.870 -0.212 0.000 0.992 31 L CA -1.134 53.512 54.840 -0.324 0.000 0.817 31 L CB 2.030 43.680 42.059 -0.682 0.000 1.350 31 L HN -0.060 nan 8.230 nan 0.000 0.411 32 D N 0.735 121.032 120.400 -0.173 0.000 2.478 32 D HA 0.138 4.776 4.640 -0.004 0.000 0.269 32 D C -0.032 176.246 176.300 -0.037 0.000 1.232 32 D CA -0.371 53.582 54.000 -0.079 0.000 1.059 32 D CB 0.346 41.123 40.800 -0.039 0.000 1.104 32 D HN 0.566 nan 8.370 nan 0.000 0.566 33 N N -0.352 118.369 118.700 0.034 0.000 2.745 33 N HA -0.170 4.568 4.740 -0.004 0.000 0.271 33 N C -0.375 175.241 175.510 0.176 0.000 0.960 33 N CA 0.165 53.280 53.050 0.107 0.000 0.833 33 N CB -1.295 37.268 38.487 0.126 0.000 0.919 33 N HN 0.140 nan 8.380 nan 0.000 0.566 34 V N 0.993 120.982 119.914 0.125 0.000 2.458 34 V HA -0.043 4.075 4.120 -0.004 0.000 0.287 34 V C 1.932 178.109 176.094 0.138 0.000 1.009 34 V CA 0.035 62.417 62.300 0.137 0.000 1.091 34 V CB 0.854 32.717 31.823 0.066 0.000 0.960 34 V HN 0.333 nan 8.190 nan 0.000 0.476 35 V N 2.795 122.794 119.914 0.141 0.000 2.521 35 V HA 0.344 4.462 4.120 -0.004 0.000 0.239 35 V C 0.539 176.823 176.094 0.317 0.000 1.053 35 V CA 0.506 62.964 62.300 0.264 0.000 1.073 35 V CB -0.499 31.604 31.823 0.467 0.000 0.746 35 V HN 0.854 nan 8.190 nan 0.000 0.476 36 W N -0.832 120.454 121.300 -0.024 0.000 3.179 36 W HA 0.901 5.555 4.660 -0.010 0.000 0.372 36 W C -0.915 175.595 176.519 -0.015 0.000 1.137 36 W CA -0.893 56.431 57.345 -0.035 0.000 1.100 36 W CB 1.107 30.514 29.460 -0.089 0.000 1.503 36 W HN 0.170 nan 8.180 nan 0.000 0.601 37 A N 0.542 123.476 122.820 0.190 0.000 2.547 37 A HA 0.663 4.981 4.320 -0.004 0.000 0.297 37 A C -1.704 175.989 177.584 0.181 0.000 1.056 37 A CA -0.872 51.210 52.037 0.076 0.000 0.688 37 A CB 1.757 20.765 19.000 0.012 0.000 1.282 37 A HN 0.639 nan 8.150 nan 0.000 0.400 38 E N 0.968 121.247 120.200 0.132 0.000 2.199 38 E HA 0.478 4.826 4.350 -0.004 0.000 0.265 38 E C -1.065 175.566 176.600 0.052 0.000 0.882 38 E CA -0.848 55.622 56.400 0.116 0.000 0.759 38 E CB 2.389 32.174 29.700 0.142 0.000 1.148 38 E HN 0.405 nan 8.360 nan 0.000 0.412 39 V N 3.591 123.524 119.914 0.031 0.000 2.488 39 V HA 0.004 4.122 4.120 -0.004 0.000 0.277 39 V C 1.094 177.184 176.094 -0.006 0.000 1.046 39 V CA -0.008 62.294 62.300 0.004 0.000 0.986 39 V CB 0.987 32.802 31.823 -0.013 0.000 0.989 39 V HN 0.697 nan 8.190 nan 0.000 0.475 40 V N 0.366 120.274 119.914 -0.010 0.000 3.643 40 V HA 0.502 4.620 4.120 -0.004 0.000 0.280 40 V C 0.178 176.256 176.094 -0.027 0.000 1.351 40 V CA 0.629 62.921 62.300 -0.013 0.000 1.073 40 V CB 0.270 32.092 31.823 -0.002 0.000 0.863 40 V HN 0.847 nan 8.190 nan 0.000 0.436 41 D N -1.374 119.001 120.400 -0.043 0.000 2.807 41 D HA 0.485 5.123 4.640 -0.004 0.000 0.279 41 D C -1.544 174.699 176.300 -0.096 0.000 1.247 41 D CA -0.306 53.659 54.000 -0.058 0.000 0.749 41 D CB 1.382 42.165 40.800 -0.029 0.000 1.264 41 D HN 0.342 nan 8.370 nan 0.000 0.421 42 Q N -0.237 119.484 119.800 -0.131 0.000 2.438 42 Q HA 0.658 4.996 4.340 -0.004 0.000 0.272 42 Q C -1.097 174.847 176.000 -0.095 0.000 0.994 42 Q CA -1.020 54.651 55.803 -0.219 0.000 0.887 42 Q CB 2.538 30.875 28.738 -0.667 0.000 1.432 42 Q HN 0.554 nan 8.270 nan 0.000 0.392 43 G N 0.011 108.884 108.800 0.121 0.000 2.663 43 G HA2 0.701 4.659 3.960 -0.004 0.000 0.299 43 G HA3 0.701 4.659 3.960 -0.004 0.000 0.299 43 G C -1.685 173.411 174.900 0.327 0.000 1.372 43 G CA -0.498 44.714 45.100 0.187 0.000 0.781 43 G HN 0.299 nan 8.290 nan 0.000 0.491 44 V N 0.384 120.400 119.914 0.170 0.000 2.569 44 V HA 0.453 4.570 4.120 -0.004 0.000 0.301 44 V C -0.393 175.676 176.094 -0.042 0.000 1.044 44 V CA -0.716 61.601 62.300 0.029 0.000 0.874 44 V CB 1.428 33.239 31.823 -0.022 0.000 1.002 44 V HN 0.891 nan 8.190 nan 0.000 0.424 45 E N 3.213 123.366 120.200 -0.079 0.000 2.338 45 E HA 0.489 4.837 4.350 -0.004 0.000 0.272 45 E C 0.093 176.628 176.600 -0.108 0.000 1.029 45 E CA 0.261 56.618 56.400 -0.070 0.000 0.872 45 E CB 1.068 30.740 29.700 -0.047 0.000 1.015 45 E HN 0.621 nan 8.360 nan 0.000 0.417 46 I N 2.304 122.831 120.570 -0.071 0.000 4.866 46 I HA 0.318 4.485 4.170 -0.004 0.000 0.325 46 I C 0.948 177.037 176.117 -0.046 0.000 1.240 46 I CA -0.081 61.176 61.300 -0.071 0.000 1.355 46 I CB 0.826 38.792 38.000 -0.057 0.000 1.395 46 I HN 0.521 nan 8.210 nan 0.000 0.479 52 R N 1.792 122.215 120.500 -0.128 0.000 2.870 52 R HA -0.072 4.266 4.340 -0.004 0.000 0.283 52 R C -0.934 175.156 176.300 -0.350 0.000 0.805 52 R CA 1.287 57.240 56.100 -0.245 0.000 1.110 52 R CB -0.007 30.136 30.300 -0.262 0.000 0.900 52 R HN 0.290 nan 8.270 nan 0.000 0.406 53 T N 5.441 119.776 114.554 -0.364 0.000 2.815 53 T HA 0.259 4.607 4.350 -0.004 0.000 0.289 53 T C -1.091 173.412 174.700 -0.328 0.000 1.000 53 T CA -0.503 61.434 62.100 -0.272 0.000 0.958 53 T CB 0.382 69.188 68.868 -0.105 0.000 0.944 53 T HN 0.294 nan 8.240 nan 0.000 0.442 54 Y N 2.258 122.524 120.300 -0.058 0.000 2.346 54 Y HA 0.414 4.960 4.550 -0.006 0.000 0.330 54 Y C 1.108 177.082 175.900 0.123 0.000 1.178 54 Y CA -0.590 57.485 58.100 -0.042 0.000 1.331 54 Y CB 0.619 38.842 38.460 -0.395 0.000 1.253 54 Y HN 0.459 nan 8.280 nan 0.000 0.529 55 Q N 1.077 121.119 119.800 0.403 0.000 2.377 55 Q HA 0.645 4.982 4.340 -0.004 0.000 0.271 55 Q C -1.166 175.012 176.000 0.297 0.000 1.077 55 Q CA -1.020 54.950 55.803 0.278 0.000 0.820 55 Q CB 2.481 31.310 28.738 0.151 0.000 1.347 55 Q HN 0.592 nan 8.270 nan 0.000 0.444 56 T N 1.204 115.866 114.554 0.180 0.000 2.949 56 T HA 0.232 4.580 4.350 -0.004 0.000 0.300 56 T C -1.206 173.527 174.700 0.054 0.000 0.988 56 T CA -0.657 61.499 62.100 0.093 0.000 0.993 56 T CB 1.244 70.181 68.868 0.116 0.000 0.984 56 T HN 0.566 nan 8.240 nan 0.000 0.442 57 E N 3.005 123.218 120.200 0.022 0.000 2.249 57 E HA 0.572 4.919 4.350 -0.004 0.000 0.280 57 E C -0.592 176.015 176.600 0.013 0.000 1.016 57 E CA -0.759 55.653 56.400 0.019 0.000 0.830 57 E CB 0.770 30.476 29.700 0.010 0.000 1.081 57 E HN 0.460 nan 8.360 nan 0.000 0.395 58 V N 1.715 121.639 119.914 0.016 0.000 2.769 58 V HA 0.412 4.529 4.120 -0.004 0.000 0.312 58 V C -0.555 175.540 176.094 0.001 0.000 1.061 58 V CA -1.209 61.098 62.300 0.012 0.000 0.931 58 V CB 1.738 33.572 31.823 0.018 0.000 1.010 58 V HN 0.643 nan 8.190 nan 0.000 0.433 59 Q N 1.974 121.770 119.800 -0.008 0.000 2.360 59 Q HA 0.474 4.812 4.340 -0.004 0.000 0.254 59 Q C -0.723 175.225 176.000 -0.087 0.000 0.975 59 Q CA -0.280 55.502 55.803 -0.036 0.000 0.912 59 Q CB 1.852 30.572 28.738 -0.030 0.000 1.212 59 Q HN 0.722 nan 8.270 nan 0.000 0.452 60 V N 2.209 122.076 119.914 -0.079 0.000 2.461 60 V HA 0.474 4.592 4.120 -0.004 0.000 0.275 60 V C 0.241 176.193 176.094 -0.237 0.000 1.047 60 V CA -0.552 61.682 62.300 -0.111 0.000 0.955 60 V CB 1.067 32.889 31.823 -0.002 0.000 0.988 60 V HN 0.763 nan 8.190 nan 0.000 0.471 61 A N 5.939 128.428 122.820 -0.552 0.000 2.312 61 A HA 0.989 5.307 4.320 -0.004 0.000 0.328 61 A C -0.814 176.502 177.584 -0.447 0.000 1.158 61 A CA -0.441 51.066 52.037 -0.883 0.000 0.821 61 A CB 0.888 18.560 19.000 -2.212 0.000 1.170 61 A HN 1.164 nan 8.150 nan 0.000 0.490 62 F N -0.358 119.432 119.950 -0.266 0.000 2.623 62 F HA 0.564 5.090 4.527 -0.002 0.000 0.323 62 F C -0.798 175.074 175.800 0.120 0.000 1.158 62 F CA -0.940 57.043 58.000 -0.030 0.000 1.030 62 F CB 0.873 39.843 39.000 -0.051 0.000 1.280 62 F HN 0.629 nan 8.300 nan 0.000 0.474 63 E N 4.576 125.021 120.200 0.408 0.000 2.299 63 E HA 0.283 4.631 4.350 -0.004 0.000 0.272 63 E C -0.609 176.065 176.600 0.122 0.000 1.043 63 E CA -0.354 56.149 56.400 0.171 0.000 0.895 63 E CB 0.666 30.446 29.700 0.134 0.000 1.011 63 E HN 0.785 nan 8.360 nan 0.000 0.432 64 L N 5.027 126.243 121.223 -0.012 0.000 2.456 64 L HA 0.099 4.437 4.340 -0.004 0.000 0.272 64 L C 0.039 176.910 176.870 0.001 0.000 1.189 64 L CA 0.171 55.035 54.840 0.041 0.000 0.846 64 L CB 0.264 42.310 42.059 -0.021 0.000 1.111 64 L HN 0.857 nan 8.230 nan 0.000 0.475 65 D N 0.000 120.419 120.400 0.031 0.000 6.856 65 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 65 D CA 0.000 54.008 54.000 0.013 0.000 0.868 65 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683