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 3c05_1_A DATA FIRST_RESID 5 DATA SEQUENCE NPcCDAATCK LTPGSQcAEG LccDQcKFIK AGKIcRRARG DNPDYRcTGQ DATA SEQUENCE SGDcPRKHF 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.505 175.510 -0.008 0.000 1.280 5 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 5 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 6 P HA 0.027 nan 4.420 nan 0.000 0.225 6 P C 0.764 178.054 177.300 -0.017 0.000 1.148 6 P CA 0.670 63.763 63.100 -0.012 0.000 0.779 6 P CB 0.153 31.845 31.700 -0.012 0.000 0.780 7 c N -1.406 117.184 118.600 -0.017 0.000 2.539 7 c HA 0.202 4.771 4.570 -0.000 0.000 0.268 7 c C 1.529 175.607 174.090 -0.021 0.000 1.395 7 c CA -0.393 55.922 56.329 -0.023 0.000 1.757 7 c CB -1.498 40.999 42.510 -0.022 0.000 1.851 7 c HN 0.309 nan 8.230 nan 0.000 0.545 8 C N 1.751 121.043 119.300 -0.014 0.000 2.441 8 C HA 0.499 4.959 4.460 -0.000 0.000 0.318 8 C C -0.945 174.039 174.990 -0.010 0.000 1.222 8 C CA -0.585 58.427 59.018 -0.011 0.000 1.474 8 C CB 0.470 28.207 27.740 -0.006 0.000 2.125 8 C HN 0.480 nan 8.230 nan 0.000 0.479 9 D N 3.381 123.775 120.400 -0.009 0.000 2.365 9 D HA 0.332 4.972 4.640 -0.000 0.000 0.237 9 D C 0.921 177.218 176.300 -0.006 0.000 1.190 9 D CA 0.277 54.272 54.000 -0.008 0.000 0.867 9 D CB 1.644 42.439 40.800 -0.008 0.000 1.050 9 D HN 0.751 nan 8.370 nan 0.000 0.491 10 A N 3.956 126.773 122.820 -0.005 0.000 2.019 10 A HA -0.031 4.288 4.320 -0.000 0.000 0.219 10 A C 2.069 179.651 177.584 -0.003 0.000 1.164 10 A CA 1.579 53.614 52.037 -0.004 0.000 0.644 10 A CB -0.270 18.728 19.000 -0.003 0.000 0.805 10 A HN 0.627 nan 8.150 nan 0.000 0.449 11 A N -0.427 122.391 122.820 -0.004 0.000 1.898 11 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 11 A C 2.311 179.893 177.584 -0.003 0.000 1.181 11 A CA 2.403 54.438 52.037 -0.003 0.000 0.620 11 A CB -0.804 18.194 19.000 -0.004 0.000 0.819 11 A HN 0.793 nan 8.150 nan 0.000 0.442 12 T N -7.589 106.963 114.554 -0.003 0.000 2.985 12 T HA 0.151 4.500 4.350 -0.000 0.000 0.254 12 T C 0.695 175.394 174.700 -0.002 0.000 1.021 12 T CA 0.577 62.676 62.100 -0.003 0.000 0.957 12 T CB -0.548 68.318 68.868 -0.004 0.000 1.047 12 T HN 0.821 nan 8.240 nan 0.000 0.511 13 C N 2.258 121.556 119.300 -0.002 0.000 4.356 13 C HA -0.125 4.335 4.460 -0.000 0.000 0.296 13 C C 0.219 175.208 174.990 -0.002 0.000 1.424 13 C CA 0.410 59.427 59.018 -0.002 0.000 2.000 13 C CB -2.339 25.401 27.740 -0.000 0.000 1.262 13 C HN 0.656 nan 8.230 nan 0.000 0.789 14 K N -0.149 120.249 120.400 -0.004 0.000 2.208 14 K HA 0.691 5.011 4.320 -0.000 0.000 0.247 14 K C 0.165 176.759 176.600 -0.009 0.000 0.953 14 K CA -0.760 55.524 56.287 -0.005 0.000 0.837 14 K CB 0.961 33.458 32.500 -0.006 0.000 1.131 14 K HN 0.298 nan 8.250 nan 0.000 0.431 15 L N 2.204 123.420 121.223 -0.012 0.000 2.485 15 L HA 0.021 4.361 4.340 -0.000 0.000 0.275 15 L C 0.959 177.814 176.870 -0.025 0.000 1.207 15 L CA 0.015 54.842 54.840 -0.021 0.000 0.855 15 L CB 0.074 42.114 42.059 -0.031 0.000 1.114 15 L HN 0.788 nan 8.230 nan 0.000 0.485 16 T N 0.752 115.290 114.554 -0.028 0.000 2.860 16 T HA 0.278 4.627 4.350 -0.000 0.000 0.299 16 T C -2.393 172.287 174.700 -0.034 0.000 1.045 16 T CA -1.652 60.432 62.100 -0.027 0.000 1.071 16 T CB 0.499 69.352 68.868 -0.025 0.000 0.985 16 T HN 0.311 nan 8.240 nan 0.000 0.537 17 P HA 0.287 nan 4.420 nan 0.000 0.265 17 P C 1.182 178.457 177.300 -0.042 0.000 1.193 17 P CA 0.957 64.038 63.100 -0.032 0.000 0.765 17 P CB 0.194 31.879 31.700 -0.024 0.000 0.823 18 G N 1.784 110.553 108.800 -0.052 0.000 2.241 18 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.244 18 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.244 18 G C 0.329 175.170 174.900 -0.098 0.000 0.998 18 G CA -0.019 45.042 45.100 -0.065 0.000 0.621 18 G HN 0.587 nan 8.290 nan 0.000 0.519 19 S N 0.509 116.152 115.700 -0.096 0.000 2.523 19 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 19 S C 1.060 175.545 174.600 -0.192 0.000 1.281 19 S CA 0.071 58.195 58.200 -0.127 0.000 1.050 19 S CB 1.587 64.737 63.200 -0.084 0.000 0.937 19 S HN 0.499 nan 8.310 nan 0.000 0.492 20 Q N 0.388 119.992 119.800 -0.328 0.000 2.392 20 Q HA 0.181 4.520 4.340 -0.000 0.000 0.219 20 Q C 0.275 176.053 176.000 -0.370 0.000 0.895 20 Q CA 0.279 55.734 55.803 -0.579 0.000 0.929 20 Q CB 0.393 28.306 28.738 -1.375 0.000 1.077 20 Q HN 0.901 nan 8.270 nan 0.000 0.532 21 c N -3.855 114.629 118.600 -0.194 0.000 3.239 21 c HA 0.859 5.429 4.570 -0.000 0.000 0.317 21 c C 0.574 174.660 174.090 -0.008 0.000 1.310 21 c CA -0.735 55.594 56.329 0.000 0.000 1.371 21 c CB 1.117 43.715 42.510 0.146 0.000 1.714 21 c HN 0.164 nan 8.230 nan 0.000 0.473 22 A N 0.447 123.278 122.820 0.019 0.000 2.229 22 A HA 0.600 4.920 4.320 -0.000 0.000 0.211 22 A C 0.455 178.048 177.584 0.016 0.000 1.193 22 A CA 0.853 52.895 52.037 0.008 0.000 0.879 22 A CB -0.073 18.931 19.000 0.007 0.000 0.911 22 A HN 1.095 nan 8.150 nan 0.000 0.492 23 E N -3.226 116.992 120.200 0.030 0.000 2.439 23 E HA 0.554 4.903 4.350 -0.000 0.000 0.279 23 E C -0.275 176.350 176.600 0.042 0.000 1.077 23 E CA -0.757 55.660 56.400 0.028 0.000 0.849 23 E CB 0.656 30.367 29.700 0.019 0.000 1.408 23 E HN 1.279 nan 8.360 nan 0.000 0.457 24 G N -0.254 108.565 108.800 0.032 0.000 2.428 24 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.681 24 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.681 24 G C 0.000 174.920 174.900 0.032 0.000 1.340 24 G CA -0.446 44.673 45.100 0.032 0.000 0.915 24 G HN 0.478 nan 8.290 nan 0.000 0.645 25 L N -0.555 120.681 121.223 0.022 0.000 2.275 25 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 25 L C 2.106 178.998 176.870 0.036 0.000 1.119 25 L CA 1.238 56.092 54.840 0.023 0.000 0.790 25 L CB -0.085 41.982 42.059 0.014 0.000 0.919 25 L HN 0.571 nan 8.230 nan 0.000 0.443 26 c N -1.119 117.507 118.600 0.044 0.000 2.668 26 c HA 0.268 4.838 4.570 -0.000 0.000 0.301 26 c C 0.801 174.958 174.090 0.112 0.000 1.351 26 c CA -1.061 55.305 56.329 0.061 0.000 1.757 26 c CB -0.964 41.567 42.510 0.034 0.000 2.179 26 c HN 0.502 nan 8.230 nan 0.000 0.586 27 c N 1.734 120.392 118.600 0.097 0.000 2.379 27 c HA 0.668 5.238 4.570 -0.000 0.000 0.323 27 c C -1.132 172.995 174.090 0.061 0.000 1.262 27 c CA -0.121 56.271 56.329 0.105 0.000 1.581 27 c CB 0.420 42.984 42.510 0.091 0.000 2.221 27 c HN 0.621 nan 8.230 nan 0.000 0.497 28 D N 3.231 123.661 120.400 0.050 0.000 2.686 28 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 28 D C -0.394 175.912 176.300 0.011 0.000 1.260 28 D CA 0.103 54.120 54.000 0.029 0.000 0.910 28 D CB 1.100 41.920 40.800 0.033 0.000 1.323 28 D HN 0.727 nan 8.370 nan 0.000 0.561 29 Q N 2.697 122.499 119.800 0.003 0.000 2.435 29 Q HA -0.255 4.085 4.340 -0.000 0.000 0.312 29 Q C 0.154 176.139 176.000 -0.024 0.000 1.333 29 Q CA 0.741 56.538 55.803 -0.008 0.000 0.883 29 Q CB -2.009 26.725 28.738 -0.007 0.000 1.170 29 Q HN 0.837 nan 8.270 nan 0.000 0.443 30 c N -2.714 115.870 118.600 -0.027 0.000 4.593 30 c HA -0.180 4.390 4.570 -0.000 0.000 0.263 30 c C 0.540 174.563 174.090 -0.112 0.000 1.378 30 c CA 1.127 57.422 56.329 -0.056 0.000 1.666 30 c CB -1.391 41.084 42.510 -0.058 0.000 1.603 30 c HN 0.430 nan 8.230 nan 0.000 0.704 31 K N 0.334 120.681 120.400 -0.088 0.000 2.267 31 K HA 0.681 5.001 4.320 -0.000 0.000 0.246 31 K C -0.255 176.332 176.600 -0.021 0.000 0.954 31 K CA -0.623 55.580 56.287 -0.140 0.000 0.824 31 K CB 0.693 33.151 32.500 -0.070 0.000 1.167 31 K HN 0.069 nan 8.250 nan 0.000 0.431 32 F N 1.658 121.611 119.950 0.004 0.000 2.538 32 F HA 0.156 4.683 4.527 -0.000 0.000 0.371 32 F C 1.363 177.167 175.800 0.007 0.000 1.087 32 F CA -0.519 57.484 58.000 0.005 0.000 1.250 32 F CB -0.243 38.760 39.000 0.005 0.000 1.110 32 F HN 0.230 nan 8.300 nan 0.000 0.570 33 I N 3.757 124.454 120.570 0.212 0.000 2.696 33 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 33 I C 0.598 176.775 176.117 0.100 0.000 1.129 33 I CA -0.726 60.645 61.300 0.118 0.000 1.410 33 I CB 0.682 38.730 38.000 0.081 0.000 1.399 33 I HN 0.591 nan 8.210 nan 0.000 0.579 34 K N 5.185 125.628 120.400 0.072 0.000 2.469 34 K HA 0.306 4.625 4.320 -0.000 0.000 0.274 34 K C -0.128 176.493 176.600 0.035 0.000 0.983 34 K CA -0.617 55.703 56.287 0.055 0.000 0.974 34 K CB 0.429 32.955 32.500 0.042 0.000 0.913 34 K HN 0.608 nan 8.250 nan 0.000 0.493 35 A N 2.103 124.937 122.820 0.023 0.000 2.567 35 A HA 0.334 4.654 4.320 -0.000 0.000 0.240 35 A C 1.361 178.954 177.584 0.016 0.000 1.053 35 A CA 0.676 52.719 52.037 0.009 0.000 0.755 35 A CB -0.978 18.024 19.000 0.003 0.000 0.978 35 A HN 1.273 nan 8.150 nan 0.000 0.507 36 G N 1.219 110.030 108.800 0.018 0.000 2.259 36 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 36 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 36 G C 0.439 175.354 174.900 0.025 0.000 1.001 36 G CA 0.450 45.563 45.100 0.020 0.000 0.627 36 G HN 1.175 nan 8.290 nan 0.000 0.501 37 K N 1.912 122.329 120.400 0.028 0.000 2.451 37 K HA 0.436 4.756 4.320 -0.000 0.000 0.280 37 K C 0.622 177.245 176.600 0.039 0.000 1.020 37 K CA -0.277 56.029 56.287 0.032 0.000 1.008 37 K CB -0.110 32.410 32.500 0.034 0.000 0.917 37 K HN 0.336 nan 8.250 nan 0.000 0.478 38 I N 5.963 126.556 120.570 0.038 0.000 2.517 38 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 38 I C 0.997 177.148 176.117 0.057 0.000 1.106 38 I CA -0.193 61.137 61.300 0.050 0.000 1.402 38 I CB 0.241 38.264 38.000 0.038 0.000 1.399 38 I HN 0.867 nan 8.210 nan 0.000 0.535 39 c N 3.953 122.600 118.600 0.078 0.000 3.403 39 c HA 0.428 4.998 4.570 -0.000 0.000 0.317 39 c C 0.781 174.917 174.090 0.076 0.000 1.346 39 c CA -0.546 55.822 56.329 0.066 0.000 1.743 39 c CB -0.493 42.050 42.510 0.055 0.000 2.308 39 c HN 0.829 nan 8.230 nan 0.000 0.675 40 R N 1.069 121.645 120.500 0.127 0.000 2.522 40 R HA 0.378 4.718 4.340 -0.000 0.000 0.273 40 R C -1.355 175.074 176.300 0.216 0.000 1.133 40 R CA -0.339 55.851 56.100 0.149 0.000 0.969 40 R CB 0.936 31.309 30.300 0.122 0.000 1.235 40 R HN 0.184 nan 8.270 nan 0.000 0.433 41 R N 1.854 122.440 120.500 0.144 0.000 2.390 41 R HA 0.310 4.650 4.340 -0.000 0.000 0.291 41 R C -0.189 176.213 176.300 0.171 0.000 1.070 41 R CA -0.216 55.955 56.100 0.119 0.000 1.014 41 R CB 1.312 31.654 30.300 0.069 0.000 1.007 41 R HN 0.673 nan 8.270 nan 0.000 0.466 42 A N 3.218 126.119 122.820 0.134 0.000 2.462 42 A HA 0.100 4.420 4.320 -0.000 0.000 0.243 42 A C 1.004 178.654 177.584 0.110 0.000 1.076 42 A CA 0.023 52.158 52.037 0.163 0.000 0.773 42 A CB 0.349 19.376 19.000 0.045 0.000 1.010 42 A HN 0.756 nan 8.150 nan 0.000 0.493 43 R N 1.908 122.477 120.500 0.116 0.000 2.140 43 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 43 R C 1.374 177.707 176.300 0.055 0.000 1.059 43 R CA 0.845 56.986 56.100 0.069 0.000 1.000 43 R CB 0.131 30.467 30.300 0.059 0.000 0.910 43 R HN 0.780 nan 8.270 nan 0.000 0.455 44 G N 0.174 109.014 108.800 0.067 0.000 2.782 44 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.201 44 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.201 44 G C -1.084 173.838 174.900 0.038 0.000 1.374 44 G CA -0.404 44.726 45.100 0.049 0.000 1.039 44 G HN 0.092 nan 8.290 nan 0.000 0.576 45 D N 0.452 120.869 120.400 0.029 0.000 2.563 45 D HA 0.248 4.888 4.640 -0.000 0.000 0.222 45 D C -0.381 175.927 176.300 0.013 0.000 1.145 45 D CA -0.341 53.666 54.000 0.012 0.000 1.001 45 D CB -0.642 40.160 40.800 0.004 0.000 1.049 45 D HN 0.157 nan 8.370 nan 0.000 0.515 46 N N 2.587 121.294 118.700 0.011 0.000 2.396 46 N HA 0.368 5.108 4.740 -0.000 0.000 0.275 46 N C -2.679 172.791 175.510 -0.067 0.000 1.218 46 N CA -1.181 51.870 53.050 0.002 0.000 0.812 46 N CB 1.810 40.377 38.487 0.133 0.000 1.592 46 N HN 0.131 nan 8.380 nan 0.000 0.480 47 P HA 0.142 nan 4.420 nan 0.000 0.271 47 P C -0.524 176.660 177.300 -0.192 0.000 1.233 47 P CA -0.015 62.972 63.100 -0.187 0.000 0.789 47 P CB 0.540 32.053 31.700 -0.311 0.000 0.951 48 D N -0.087 120.209 120.400 -0.172 0.000 2.361 48 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 48 D C -0.263 175.862 176.300 -0.292 0.000 1.200 48 D CA 0.581 54.462 54.000 -0.199 0.000 0.915 48 D CB 0.059 40.830 40.800 -0.048 0.000 1.170 48 D HN 0.256 nan 8.370 nan 0.000 0.444 49 Y N 0.104 120.450 120.300 0.076 0.000 2.361 49 Y HA 0.461 5.011 4.550 -0.000 0.000 0.332 49 Y C 0.746 176.668 175.900 0.036 0.000 1.101 49 Y CA -0.426 57.699 58.100 0.042 0.000 1.137 49 Y CB 1.265 39.695 38.460 -0.049 0.000 1.207 49 Y HN -0.061 nan 8.280 nan 0.000 0.463 50 R N 0.926 121.529 120.500 0.172 0.000 2.744 50 R HA 0.556 4.896 4.340 -0.000 0.000 0.279 50 R C -1.345 174.997 176.300 0.070 0.000 0.977 50 R CA -0.853 55.304 56.100 0.095 0.000 0.906 50 R CB 1.656 31.994 30.300 0.064 0.000 1.197 50 R HN 0.680 nan 8.270 nan 0.000 0.463 51 c N 1.349 119.974 118.600 0.043 0.000 2.679 51 c HA 0.030 4.600 4.570 -0.000 0.000 0.417 51 c C 2.252 176.337 174.090 -0.009 0.000 1.302 51 c CA -0.067 56.270 56.329 0.012 0.000 1.973 51 c CB 0.450 42.968 42.510 0.014 0.000 2.715 51 c HN 0.940 nan 8.230 nan 0.000 0.628 52 T N -1.347 113.174 114.554 -0.054 0.000 3.057 52 T HA 0.280 4.630 4.350 -0.000 0.000 0.254 52 T C 1.475 176.122 174.700 -0.089 0.000 1.094 52 T CA 0.987 63.046 62.100 -0.069 0.000 1.088 52 T CB -0.052 68.752 68.868 -0.107 0.000 0.934 52 T HN 1.716 nan 8.240 nan 0.000 0.497 53 G N 1.230 109.965 108.800 -0.107 0.000 2.179 53 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 53 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 53 G C 0.559 175.335 174.900 -0.207 0.000 0.977 53 G CA 0.438 45.493 45.100 -0.075 0.000 0.641 53 G HN 0.600 nan 8.290 nan 0.000 0.533 54 Q N -0.612 118.901 119.800 -0.478 0.000 2.093 54 Q HA 0.491 4.831 4.340 -0.000 0.000 0.217 54 Q C 0.151 175.388 176.000 -1.273 0.000 0.785 54 Q CA 0.667 56.012 55.803 -0.763 0.000 1.038 54 Q CB 1.476 30.040 28.738 -0.291 0.000 1.190 54 Q HN 0.422 nan 8.270 nan 0.000 0.468 55 S N -1.875 113.058 115.700 -1.278 0.000 2.550 55 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 55 S C 0.289 174.671 174.600 -0.364 0.000 1.145 55 S CA -0.313 57.420 58.200 -0.779 0.000 0.852 55 S CB 1.372 64.384 63.200 -0.313 0.000 1.119 55 S HN 0.222 nan 8.310 nan 0.000 0.465 56 G N 1.191 110.033 108.800 0.070 0.000 2.920 56 G HA2 0.148 4.108 3.960 -0.000 0.000 0.208 56 G HA3 0.148 4.108 3.960 -0.000 0.000 0.208 56 G C -0.290 174.640 174.900 0.050 0.000 1.159 56 G CA 0.044 45.242 45.100 0.163 0.000 0.784 56 G HN 0.663 nan 8.290 nan 0.000 0.535 57 D N 0.200 120.598 120.400 -0.005 0.000 2.249 57 D HA 0.216 4.856 4.640 -0.000 0.000 0.246 57 D C -0.050 176.231 176.300 -0.030 0.000 1.114 57 D CA -0.440 53.550 54.000 -0.017 0.000 0.854 57 D CB 1.731 42.515 40.800 -0.027 0.000 1.132 57 D HN -0.019 nan 8.370 nan 0.000 0.461 58 c N 4.351 122.937 118.600 -0.023 0.000 2.632 58 c HA 0.271 4.841 4.570 -0.000 0.000 0.415 58 c C -2.052 172.003 174.090 -0.059 0.000 1.332 58 c CA -1.310 55.006 56.329 -0.021 0.000 1.874 58 c CB -0.563 41.940 42.510 -0.012 0.000 2.596 58 c HN 0.424 nan 8.230 nan 0.000 0.590 59 P HA 0.161 nan 4.420 nan 0.000 0.266 59 P C 0.066 177.170 177.300 -0.326 0.000 1.193 59 P CA 0.410 63.461 63.100 -0.081 0.000 0.770 59 P CB 0.364 32.105 31.700 0.069 0.000 0.836 60 R N 0.866 121.136 120.500 -0.383 0.000 2.316 60 R HA 0.224 4.564 4.340 -0.000 0.000 0.201 60 R C 0.094 175.980 176.300 -0.690 0.000 0.888 60 R CA 0.339 56.086 56.100 -0.589 0.000 1.041 60 R CB 0.419 30.540 30.300 -0.298 0.000 1.115 60 R HN 0.311 nan 8.270 nan 0.000 0.559 61 K N 0.475 120.661 120.400 -0.357 0.000 2.527 61 K HA 0.295 4.614 4.320 -0.000 0.000 0.260 61 K C -1.368 175.254 176.600 0.038 0.000 0.937 61 K CA -0.685 55.536 56.287 -0.109 0.000 0.826 61 K CB 1.746 34.227 32.500 -0.032 0.000 1.359 61 K HN 0.020 nan 8.250 nan 0.000 0.434 62 H N 1.662 120.915 119.070 0.305 0.000 2.722 62 H HA 0.109 4.665 4.556 0.000 0.000 0.328 62 H C 0.421 175.846 175.328 0.162 0.000 1.067 62 H CA -0.196 55.978 56.048 0.211 0.000 1.447 62 H CB 0.380 30.214 29.762 0.120 0.000 1.469 62 H HN 0.445 nan 8.280 nan 0.000 0.544 63 F N 0.000 120.048 119.950 0.164 0.000 0.000 63 F HA 0.000 4.527 4.527 -0.001 0.000 0.000 63 F CA 0.000 58.056 58.000 0.093 0.000 0.000 63 F CB 0.000 39.038 39.000 0.063 0.000 0.000 63 F HN 0.000 nan 8.300 nan 0.000 0.000