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 1csk_1_B DATA FIRST_RESID 11 DATA SEQUENCE GTECIAKYNF HGTAEQDLPF CKGDVLTIVA VTKDPNWYKA KNKVGREGII DATA SEQUENCE PANYVQKR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.861 174.900 -0.066 0.000 0.946 11 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 12 T N 0.161 114.660 114.554 -0.091 0.000 2.743 12 T HA 0.492 4.842 4.350 0.000 0.000 0.293 12 T C -0.043 174.596 174.700 -0.102 0.000 0.945 12 T CA -0.316 61.726 62.100 -0.097 0.000 1.030 12 T CB 0.671 69.470 68.868 -0.115 0.000 0.912 12 T HN 0.377 nan 8.240 nan 0.000 0.483 13 E N 3.384 123.535 120.200 -0.082 0.000 2.338 13 E HA 0.360 4.710 4.350 0.000 0.000 0.272 13 E C -0.322 176.225 176.600 -0.088 0.000 1.029 13 E CA -0.355 55.998 56.400 -0.080 0.000 0.872 13 E CB 0.992 30.655 29.700 -0.062 0.000 1.015 13 E HN 0.668 nan 8.360 nan 0.000 0.417 14 C N 2.462 121.702 119.300 -0.100 0.000 3.044 14 C HA 0.584 5.044 4.460 0.000 0.000 0.315 14 C C -0.429 174.489 174.990 -0.121 0.000 1.320 14 C CA -0.764 58.190 59.018 -0.108 0.000 1.582 14 C CB 1.338 29.006 27.740 -0.119 0.000 2.039 14 C HN 0.606 nan 8.230 nan 0.000 0.466 15 I N 2.129 122.625 120.570 -0.123 0.000 2.418 15 I HA 0.390 4.560 4.170 0.000 0.000 0.287 15 I C 0.492 176.510 176.117 -0.163 0.000 1.008 15 I CA -0.038 61.187 61.300 -0.126 0.000 1.104 15 I CB 1.209 39.153 38.000 -0.094 0.000 1.264 15 I HN 0.857 nan 8.210 nan 0.000 0.438 16 A N 6.644 129.342 122.820 -0.203 0.000 2.492 16 A HA 0.199 4.519 4.320 0.000 0.000 0.254 16 A C 1.039 178.553 177.584 -0.117 0.000 1.091 16 A CA 0.012 51.930 52.037 -0.198 0.000 0.768 16 A CB 0.134 18.991 19.000 -0.238 0.000 1.028 16 A HN 0.803 nan 8.150 nan 0.000 0.498 17 K N 1.109 121.360 120.400 -0.248 0.000 2.361 17 K HA 0.118 4.438 4.320 0.000 0.000 0.196 17 K C -0.800 175.472 176.600 -0.545 0.000 1.039 17 K CA 0.854 56.830 56.287 -0.519 0.000 1.001 17 K CB 0.113 32.020 32.500 -0.988 0.000 0.795 17 K HN 0.740 nan 8.250 nan 0.000 0.495 18 Y N -0.046 120.343 120.300 0.149 0.000 2.644 18 Y HA 0.292 4.842 4.550 -0.000 0.000 0.338 18 Y C -0.152 175.969 175.900 0.368 0.000 1.119 18 Y CA -1.954 56.239 58.100 0.155 0.000 1.060 18 Y CB 0.530 38.938 38.460 -0.087 0.000 1.294 18 Y HN -0.199 nan 8.280 nan 0.000 0.472 19 N N 0.967 119.925 118.700 0.430 0.000 2.513 19 N HA 0.352 5.092 4.740 0.000 0.000 0.274 19 N C -1.562 174.075 175.510 0.211 0.000 1.189 19 N CA -0.012 53.180 53.050 0.236 0.000 0.975 19 N CB 0.991 39.550 38.487 0.120 0.000 1.157 19 N HN 0.578 nan 8.380 nan 0.000 0.465 20 F N 1.165 120.817 119.950 -0.497 0.000 2.653 20 F HA 0.280 4.807 4.527 -0.000 0.000 0.327 20 F C -1.179 174.232 175.800 -0.649 0.000 1.195 20 F CA -0.732 56.920 58.000 -0.580 0.000 0.993 20 F CB 0.602 38.828 39.000 -1.290 0.000 1.259 20 F HN 0.420 nan 8.300 nan 0.000 0.478 21 H N 3.436 122.117 119.070 -0.649 0.000 2.473 21 H HA 0.570 5.126 4.556 -0.000 0.000 0.327 21 H C 0.711 175.453 175.328 -0.977 0.000 1.105 21 H CA -0.137 55.572 56.048 -0.565 0.000 1.280 21 H CB 1.268 30.854 29.762 -0.293 0.000 1.450 21 H HN 0.878 nan 8.280 nan 0.000 0.492 22 G N 0.394 108.807 108.800 -0.646 0.000 2.647 22 G HA2 0.098 4.058 3.960 0.000 0.000 0.234 22 G HA3 0.098 4.058 3.960 0.000 0.000 0.234 22 G C 0.951 175.627 174.900 -0.372 0.000 1.252 22 G CA 0.194 44.929 45.100 -0.609 0.000 0.846 22 G HN 0.817 nan 8.290 nan 0.000 0.589 23 T N -2.413 112.033 114.554 -0.180 0.000 3.022 23 T HA 0.587 4.937 4.350 0.000 0.000 0.250 23 T C 0.688 175.359 174.700 -0.048 0.000 1.060 23 T CA 0.840 62.917 62.100 -0.038 0.000 1.013 23 T CB 0.286 69.234 68.868 0.133 0.000 0.982 23 T HN 1.417 nan 8.240 nan 0.000 0.508 24 A N 0.363 123.146 122.820 -0.062 0.000 2.609 24 A HA 0.638 4.958 4.320 0.000 0.000 0.291 24 A C 0.487 178.041 177.584 -0.051 0.000 1.096 24 A CA -0.472 51.527 52.037 -0.064 0.000 0.684 24 A CB 0.846 19.792 19.000 -0.091 0.000 1.282 24 A HN 0.090 nan 8.150 nan 0.000 0.412 25 E N -0.027 120.148 120.200 -0.042 0.000 2.331 25 E HA -0.238 4.112 4.350 0.000 0.000 0.199 25 E C 1.490 178.083 176.600 -0.012 0.000 1.008 25 E CA 1.663 58.047 56.400 -0.027 0.000 0.843 25 E CB 0.034 29.721 29.700 -0.022 0.000 0.761 25 E HN 0.663 nan 8.360 nan 0.000 0.507 26 Q N 0.022 119.811 119.800 -0.017 0.000 2.403 26 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 26 Q C -0.373 175.655 176.000 0.047 0.000 0.932 26 Q CA -0.044 55.761 55.803 0.002 0.000 0.945 26 Q CB 0.346 29.069 28.738 -0.026 0.000 1.045 26 Q HN -0.007 nan 8.270 nan 0.000 0.511 27 D N 1.478 121.919 120.400 0.069 0.000 2.313 27 D HA 0.232 4.872 4.640 0.000 0.000 0.247 27 D C -0.955 175.469 176.300 0.207 0.000 1.094 27 D CA -0.499 53.624 54.000 0.205 0.000 0.925 27 D CB 1.420 42.383 40.800 0.271 0.000 1.188 27 D HN 0.138 nan 8.370 nan 0.000 0.430 28 L N 3.020 124.448 121.223 0.342 0.000 2.255 28 L HA 0.419 4.759 4.340 0.000 0.000 0.289 28 L C -2.627 174.478 176.870 0.391 0.000 1.046 28 L CA -1.531 53.496 54.840 0.313 0.000 0.816 28 L CB 1.126 43.391 42.059 0.343 0.000 1.197 28 L HN 0.099 nan 8.230 nan 0.000 0.427 29 P HA 0.485 nan 4.420 nan 0.000 0.274 29 P C -1.435 175.964 177.300 0.165 0.000 1.246 29 P CA -0.045 63.039 63.100 -0.026 0.000 0.795 29 P CB 0.787 32.420 31.700 -0.112 0.000 1.006 30 F N -2.028 117.996 119.950 0.123 0.000 2.926 30 F HA 0.640 5.167 4.527 -0.000 0.000 0.321 30 F C -1.897 173.945 175.800 0.070 0.000 1.168 30 F CA -1.233 56.828 58.000 0.101 0.000 0.890 30 F CB -0.042 39.038 39.000 0.134 0.000 1.357 30 F HN 0.213 nan 8.300 nan 0.000 0.468 31 C N 1.002 120.574 119.300 0.453 0.000 2.667 31 C HA 0.632 5.092 4.460 0.000 0.000 0.323 31 C C -0.128 175.065 174.990 0.337 0.000 1.214 31 C CA -1.020 58.172 59.018 0.289 0.000 1.721 31 C CB 1.880 29.712 27.740 0.152 0.000 2.275 31 C HN 0.937 nan 8.230 nan 0.000 0.491 32 K N 0.640 121.189 120.400 0.248 0.000 2.489 32 K HA 0.358 4.678 4.320 0.000 0.000 0.278 32 K C 1.164 177.821 176.600 0.095 0.000 1.000 32 K CA 1.507 57.898 56.287 0.173 0.000 1.012 32 K CB -0.039 32.545 32.500 0.139 0.000 0.903 32 K HN 1.173 nan 8.250 nan 0.000 0.485 33 G N 2.842 111.663 108.800 0.036 0.000 2.199 33 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 33 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 33 G C -0.354 174.545 174.900 -0.002 0.000 0.982 33 G CA 0.254 45.359 45.100 0.007 0.000 0.632 33 G HN 0.714 nan 8.290 nan 0.000 0.529 34 D N 0.032 120.436 120.400 0.006 0.000 2.339 34 D HA 0.516 5.156 4.640 0.000 0.000 0.245 34 D C 0.638 176.893 176.300 -0.076 0.000 1.115 34 D CA -0.144 53.847 54.000 -0.015 0.000 0.917 34 D CB 1.681 42.489 40.800 0.014 0.000 1.192 34 D HN 0.156 nan 8.370 nan 0.000 0.428 35 V N 2.125 122.002 119.914 -0.063 0.000 2.539 35 V HA 0.449 4.569 4.120 0.000 0.000 0.292 35 V C 0.120 176.154 176.094 -0.100 0.000 1.045 35 V CA -0.533 61.718 62.300 -0.081 0.000 0.945 35 V CB 1.085 32.877 31.823 -0.052 0.000 0.993 35 V HN 0.294 nan 8.190 nan 0.000 0.464 36 L N 3.289 124.435 121.223 -0.128 0.000 2.422 36 L HA 0.609 4.949 4.340 0.000 0.000 0.264 36 L C -0.267 176.545 176.870 -0.096 0.000 0.984 36 L CA -0.428 54.336 54.840 -0.126 0.000 0.819 36 L CB 2.500 44.428 42.059 -0.220 0.000 1.330 36 L HN 0.661 nan 8.230 nan 0.000 0.410 37 T N 2.948 117.462 114.554 -0.067 0.000 2.772 37 T HA 0.497 4.847 4.350 0.000 0.000 0.288 37 T C -0.179 174.481 174.700 -0.066 0.000 0.994 37 T CA -0.626 61.434 62.100 -0.066 0.000 0.951 37 T CB 0.351 69.191 68.868 -0.048 0.000 0.933 37 T HN 0.259 nan 8.240 nan 0.000 0.447 38 I N 6.521 127.027 120.570 -0.107 0.000 2.581 38 I HA 0.071 4.241 4.170 0.000 0.000 0.285 38 I C 1.380 177.439 176.117 -0.097 0.000 1.129 38 I CA 0.156 61.374 61.300 -0.138 0.000 1.397 38 I CB 0.570 38.383 38.000 -0.312 0.000 1.399 38 I HN 0.535 nan 8.210 nan 0.000 0.537 39 V N 6.082 125.968 119.914 -0.048 0.000 2.949 39 V HA 0.316 4.436 4.120 0.000 0.000 0.245 39 V C 0.759 176.842 176.094 -0.019 0.000 1.086 39 V CA 1.076 63.361 62.300 -0.025 0.000 1.097 39 V CB 0.552 32.377 31.823 0.003 0.000 0.762 39 V HN 0.909 nan 8.190 nan 0.000 0.470 40 A N -1.222 121.595 122.820 -0.005 0.000 2.608 40 A HA 0.646 4.966 4.320 0.000 0.000 0.292 40 A C -1.210 176.414 177.584 0.068 0.000 1.066 40 A CA -0.370 51.678 52.037 0.018 0.000 0.676 40 A CB 1.252 20.274 19.000 0.037 0.000 1.277 40 A HN -0.136 nan 8.150 nan 0.000 0.413 41 V N 1.494 121.456 119.914 0.080 0.000 2.834 41 V HA 0.599 4.719 4.120 0.000 0.000 0.301 41 V C 1.146 177.334 176.094 0.157 0.000 1.066 41 V CA 0.673 63.071 62.300 0.164 0.000 1.052 41 V CB 1.523 33.411 31.823 0.109 0.000 1.021 41 V HN 1.308 nan 8.190 nan 0.000 0.480 42 T N 1.158 115.825 114.554 0.189 0.000 2.819 42 T HA 0.415 4.765 4.350 0.000 0.000 0.271 42 T C 0.836 175.597 174.700 0.102 0.000 0.986 42 T CA -0.760 61.420 62.100 0.133 0.000 0.989 42 T CB 1.206 70.162 68.868 0.146 0.000 1.396 42 T HN 0.513 nan 8.240 nan 0.000 0.597 43 K N 0.069 120.512 120.400 0.072 0.000 2.228 43 K HA 0.069 4.389 4.320 0.000 0.000 0.202 43 K C 0.302 176.942 176.600 0.067 0.000 1.051 43 K CA 0.561 56.881 56.287 0.055 0.000 0.960 43 K CB -0.573 31.946 32.500 0.030 0.000 0.743 43 K HN 0.631 nan 8.250 nan 0.000 0.458 44 D N 1.632 122.087 120.400 0.092 0.000 2.280 44 D HA 0.196 4.836 4.640 0.000 0.000 0.236 44 D C -2.085 174.291 176.300 0.125 0.000 1.082 44 D CA -2.624 51.449 54.000 0.121 0.000 0.834 44 D CB 1.963 42.871 40.800 0.179 0.000 1.100 44 D HN -0.239 nan 8.370 nan 0.000 0.486 45 P HA -0.014 nan 4.420 nan 0.000 0.228 45 P C 0.523 177.767 177.300 -0.093 0.000 1.151 45 P CA 0.581 63.699 63.100 0.030 0.000 0.770 45 P CB 0.333 32.053 31.700 0.032 0.000 0.786 46 N N -2.263 116.395 118.700 -0.071 0.000 2.353 46 N HA 0.004 4.744 4.740 0.000 0.000 0.185 46 N C -0.222 174.928 175.510 -0.599 0.000 1.098 46 N CA 0.521 53.396 53.050 -0.293 0.000 0.872 46 N CB 0.125 38.491 38.487 -0.201 0.000 0.970 46 N HN 0.234 nan 8.380 nan 0.000 0.467 47 W N -0.178 120.937 121.300 -0.309 0.000 2.936 47 W HA 0.448 5.108 4.660 0.000 0.000 0.338 47 W C -0.683 175.707 176.519 -0.214 0.000 1.121 47 W CA -0.644 56.536 57.345 -0.274 0.000 1.209 47 W CB 0.677 30.075 29.460 -0.104 0.000 1.420 47 W HN -0.214 nan 8.180 nan 0.000 0.516 48 Y N 0.624 121.050 120.300 0.211 0.000 2.598 48 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 48 Y C -0.165 175.818 175.900 0.137 0.000 1.038 48 Y CA -2.482 55.692 58.100 0.123 0.000 1.100 48 Y CB 1.714 40.203 38.460 0.047 0.000 1.281 48 Y HN 0.206 nan 8.280 nan 0.000 0.488 49 K N 1.319 121.883 120.400 0.274 0.000 2.213 49 K HA 0.825 5.145 4.320 0.000 0.000 0.270 49 K C -1.054 175.626 176.600 0.132 0.000 1.002 49 K CA -0.258 56.134 56.287 0.175 0.000 0.868 49 K CB 0.665 33.234 32.500 0.116 0.000 1.093 49 K HN 0.820 nan 8.250 nan 0.000 0.454 50 A N 4.065 126.962 122.820 0.129 0.000 2.437 50 A HA 0.690 5.010 4.320 0.000 0.000 0.288 50 A C -1.322 176.302 177.584 0.067 0.000 1.201 50 A CA -0.812 51.271 52.037 0.077 0.000 0.795 50 A CB 1.401 20.446 19.000 0.075 0.000 1.359 50 A HN 0.688 nan 8.150 nan 0.000 0.435 51 K N 0.398 120.820 120.400 0.035 0.000 2.498 51 K HA 0.330 4.650 4.320 0.000 0.000 0.254 51 K C -1.213 175.400 176.600 0.022 0.000 0.933 51 K CA -0.788 55.520 56.287 0.035 0.000 0.806 51 K CB 1.940 34.451 32.500 0.018 0.000 1.301 51 K HN 0.896 nan 8.250 nan 0.000 0.432 52 N N 1.133 119.856 118.700 0.038 0.000 2.447 52 N HA 0.160 4.900 4.740 0.000 0.000 0.271 52 N C 0.521 176.041 175.510 0.017 0.000 1.226 52 N CA -0.467 52.600 53.050 0.029 0.000 0.980 52 N CB 0.561 39.084 38.487 0.061 0.000 1.206 52 N HN 0.252 nan 8.380 nan 0.000 0.558 53 K N -0.390 120.016 120.400 0.010 0.000 2.286 53 K HA -0.064 4.256 4.320 0.000 0.000 0.203 53 K C 0.822 177.429 176.600 0.011 0.000 1.045 53 K CA 0.637 56.928 56.287 0.006 0.000 0.935 53 K CB -0.475 32.027 32.500 0.004 0.000 0.737 53 K HN 0.448 nan 8.250 nan 0.000 0.460 54 V N -0.287 119.639 119.914 0.019 0.000 3.444 54 V HA 0.132 4.252 4.120 0.000 0.000 0.308 54 V C 1.021 177.128 176.094 0.021 0.000 1.371 54 V CA 0.938 63.250 62.300 0.020 0.000 1.141 54 V CB -0.037 31.800 31.823 0.024 0.000 1.037 54 V HN 0.580 nan 8.190 nan 0.000 0.433 55 G N 0.896 109.709 108.800 0.022 0.000 2.217 55 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 55 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 55 G C 0.582 175.500 174.900 0.030 0.000 0.990 55 G CA 0.309 45.422 45.100 0.022 0.000 0.627 55 G HN 0.552 nan 8.290 nan 0.000 0.522 56 R N 1.321 121.845 120.500 0.039 0.000 2.590 56 R HA 0.493 4.833 4.340 0.000 0.000 0.274 56 R C 0.070 176.406 176.300 0.060 0.000 1.061 56 R CA 0.412 56.541 56.100 0.049 0.000 1.081 56 R CB 0.340 30.675 30.300 0.058 0.000 0.984 56 R HN 0.485 nan 8.270 nan 0.000 0.448 57 E N 1.373 121.610 120.200 0.063 0.000 2.336 57 E HA 0.644 4.994 4.350 0.000 0.000 0.267 57 E C -1.075 175.580 176.600 0.092 0.000 0.906 57 E CA -0.827 55.616 56.400 0.072 0.000 0.781 57 E CB 2.005 31.736 29.700 0.053 0.000 1.261 57 E HN 0.788 nan 8.360 nan 0.000 0.436 58 G N 1.594 110.463 108.800 0.115 0.000 2.315 58 G HA2 0.209 4.170 3.960 0.000 0.000 0.294 58 G HA3 0.209 4.170 3.960 0.000 0.000 0.294 58 G C -1.566 173.445 174.900 0.185 0.000 1.300 58 G CA -0.874 44.307 45.100 0.135 0.000 0.843 58 G HN 0.365 nan 8.290 nan 0.000 0.527 59 I N 1.199 121.893 120.570 0.207 0.000 2.472 59 I HA 0.608 4.778 4.170 0.000 0.000 0.290 59 I C 0.682 177.078 176.117 0.465 0.000 1.016 59 I CA -0.525 60.949 61.300 0.288 0.000 1.348 59 I CB 0.517 38.606 38.000 0.149 0.000 1.417 59 I HN 0.690 nan 8.210 nan 0.000 0.521 60 I N 4.304 125.159 120.570 0.475 0.000 2.913 60 I HA 0.585 4.755 4.170 0.000 0.000 0.302 60 I C -2.956 173.023 176.117 -0.230 0.000 1.246 60 I CA -2.191 59.218 61.300 0.180 0.000 1.010 60 I CB 2.831 40.953 38.000 0.204 0.000 1.259 60 I HN 0.207 nan 8.210 nan 0.000 0.434 61 P HA 0.150 nan 4.420 nan 0.000 0.276 61 P C 0.445 177.386 177.300 -0.599 0.000 1.235 61 P CA -0.126 62.237 63.100 -1.228 0.000 0.772 61 P CB 1.783 32.668 31.700 -1.359 0.000 0.871 62 A N 4.566 126.978 122.820 -0.679 0.000 1.940 62 A HA -0.241 4.079 4.320 0.000 0.000 0.219 62 A C 1.821 179.320 177.584 -0.142 0.000 1.176 62 A CA 1.962 53.698 52.037 -0.501 0.000 0.631 62 A CB -1.478 17.098 19.000 -0.708 0.000 0.814 62 A HN 0.588 nan 8.150 nan 0.000 0.446 63 N N -1.776 116.861 118.700 -0.105 0.000 2.381 63 N HA -0.102 4.638 4.740 0.000 0.000 0.182 63 N C 0.775 176.398 175.510 0.189 0.000 1.025 63 N CA 1.055 54.139 53.050 0.057 0.000 0.888 63 N CB -0.244 38.288 38.487 0.076 0.000 0.965 63 N HN 0.578 nan 8.380 nan 0.000 0.438 64 Y N -0.076 120.221 120.300 -0.004 0.000 2.490 64 Y HA 0.281 4.831 4.550 0.000 0.000 0.281 64 Y C 0.296 176.158 175.900 -0.064 0.000 1.174 64 Y CA -0.157 58.015 58.100 0.120 0.000 1.295 64 Y CB 0.206 38.820 38.460 0.256 0.000 1.062 64 Y HN -0.171 nan 8.280 nan 0.000 0.522 65 V N 0.146 120.083 119.914 0.038 0.000 2.914 65 V HA 0.410 4.530 4.120 0.000 0.000 0.314 65 V C -0.830 175.229 176.094 -0.058 0.000 1.084 65 V CA -0.988 61.278 62.300 -0.056 0.000 0.963 65 V CB 2.547 34.346 31.823 -0.040 0.000 1.025 65 V HN 0.003 nan 8.190 nan 0.000 0.432 66 Q N 2.464 122.210 119.800 -0.090 0.000 2.310 66 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 66 Q C -0.669 175.290 176.000 -0.067 0.000 1.025 66 Q CA -0.855 54.904 55.803 -0.073 0.000 0.772 66 Q CB 1.529 30.210 28.738 -0.094 0.000 1.253 66 Q HN 0.652 nan 8.270 nan 0.000 0.450 67 K N 3.787 124.157 120.400 -0.051 0.000 2.367 67 K HA -0.066 4.255 4.320 0.000 0.000 0.275 67 K C 0.096 176.663 176.600 -0.055 0.000 1.125 67 K CA 0.269 56.522 56.287 -0.056 0.000 1.133 67 K CB 0.274 32.746 32.500 -0.045 0.000 0.875 67 K HN 0.513 nan 8.250 nan 0.000 0.467 68 R N 0.000 120.463 120.500 -0.061 0.000 2.786 68 R HA 0.000 4.340 4.340 0.000 0.000 0.208 68 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 68 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 68 R HN 0.000 nan 8.270 nan 0.000 0.535