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 1hk9_1_E DATA FIRST_RESID 4 DATA SEQUENCE GQSLQDPFLN ALRRERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKHAISTVV PSRPVSHH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.828 3.960 -0.220 0.000 0.244 4 G C 0.000 174.919 174.900 0.032 0.000 0.946 4 G CA 0.000 45.125 45.100 0.041 0.000 0.502 5 Q N 0.477 120.296 119.800 0.031 0.000 2.384 5 Q HA 0.296 4.504 4.340 -0.220 0.000 0.207 5 Q C 0.959 176.970 176.000 0.019 0.000 0.904 5 Q CA 0.914 56.730 55.803 0.022 0.000 0.933 5 Q CB 0.921 29.670 28.738 0.018 0.000 1.077 5 Q HN 0.527 nan 8.270 nan 0.000 0.522 6 S N -1.644 114.071 115.700 0.025 0.000 2.740 6 S HA 0.384 4.722 4.470 -0.220 0.000 0.300 6 S C 0.196 174.809 174.600 0.022 0.000 1.147 6 S CA -0.702 57.508 58.200 0.016 0.000 0.871 6 S CB 0.956 64.165 63.200 0.014 0.000 1.173 6 S HN -0.008 nan 8.310 nan 0.000 0.510 7 L N 0.891 122.117 121.223 0.005 0.000 2.316 7 L HA 0.349 4.557 4.340 -0.220 0.000 0.207 7 L C 2.806 179.693 176.870 0.028 0.000 1.070 7 L CA 1.290 56.138 54.840 0.013 0.000 0.820 7 L CB -1.159 40.881 42.059 -0.032 0.000 0.992 7 L HN 0.947 nan 8.230 nan 0.000 0.466 8 Q N -0.217 119.571 119.800 -0.020 0.000 2.077 8 Q HA -0.297 3.911 4.340 -0.220 0.000 0.206 8 Q C 1.746 177.729 176.000 -0.029 0.000 0.989 8 Q CA 2.436 58.212 55.803 -0.046 0.000 0.853 8 Q CB 0.018 28.713 28.738 -0.072 0.000 0.907 8 Q HN 0.575 nan 8.270 nan 0.000 0.418 9 D N -0.635 119.784 120.400 0.032 0.000 2.078 9 D HA -0.109 4.399 4.640 -0.220 0.000 0.193 9 D C -0.901 175.474 176.300 0.125 0.000 0.990 9 D CA 1.485 55.557 54.000 0.120 0.000 0.827 9 D CB -0.563 40.346 40.800 0.182 0.000 0.975 9 D HN 0.219 nan 8.370 nan 0.000 0.451 10 P HA -0.092 nan 4.420 nan 0.000 0.216 10 P C 1.193 178.552 177.300 0.098 0.000 1.150 10 P CA 0.886 64.051 63.100 0.108 0.000 0.837 10 P CB -0.188 31.572 31.700 0.100 0.000 0.786 11 F N 0.114 120.039 119.950 -0.041 0.000 2.075 11 F HA -0.146 4.250 4.527 -0.218 0.000 0.297 11 F C 1.982 177.717 175.800 -0.108 0.000 1.113 11 F CA 1.543 59.506 58.000 -0.063 0.000 1.218 11 F CB -0.794 38.161 39.000 -0.075 0.000 0.984 11 F HN -0.271 nan 8.300 nan 0.000 0.472 12 L N -0.030 121.182 121.223 -0.019 0.000 2.141 12 L HA -0.201 4.007 4.340 -0.220 0.000 0.209 12 L C 2.237 179.039 176.870 -0.114 0.000 1.094 12 L CA 0.885 55.565 54.840 -0.266 0.000 0.763 12 L CB -0.854 40.657 42.059 -0.913 0.000 0.908 12 L HN 0.202 nan 8.230 nan 0.000 0.437 13 N N 0.407 119.139 118.700 0.054 0.000 2.166 13 N HA -0.139 4.469 4.740 -0.220 0.000 0.186 13 N C 1.889 177.429 175.510 0.049 0.000 1.019 13 N CA 1.477 54.645 53.050 0.196 0.000 0.856 13 N CB -0.003 38.608 38.487 0.207 0.000 0.993 13 N HN 0.315 nan 8.380 nan 0.000 0.426 14 A N 1.147 123.944 122.820 -0.038 0.000 1.858 14 A HA -0.104 4.084 4.320 -0.220 0.000 0.216 14 A C 2.171 179.685 177.584 -0.117 0.000 1.190 14 A CA 1.005 52.990 52.037 -0.087 0.000 0.617 14 A CB -0.674 18.238 19.000 -0.146 0.000 0.827 14 A HN 0.126 nan 8.150 nan 0.000 0.443 15 L N -0.238 120.869 121.223 -0.195 0.000 2.012 15 L HA -0.146 4.062 4.340 -0.220 0.000 0.210 15 L C 2.583 179.414 176.870 -0.064 0.000 1.073 15 L CA 2.150 56.889 54.840 -0.167 0.000 0.748 15 L CB -0.990 40.937 42.059 -0.221 0.000 0.891 15 L HN 0.487 nan 8.230 nan 0.000 0.431 16 R N -0.220 120.274 120.500 -0.009 0.000 2.070 16 R HA -0.213 3.995 4.340 -0.220 0.000 0.232 16 R C 2.473 178.782 176.300 0.015 0.000 1.138 16 R CA 1.857 57.981 56.100 0.040 0.000 0.936 16 R CB -0.250 30.129 30.300 0.132 0.000 0.839 16 R HN 0.262 nan 8.270 nan 0.000 0.429 17 R N 0.479 120.987 120.500 0.013 0.000 2.096 17 R HA -0.151 4.057 4.340 -0.220 0.000 0.240 17 R C 1.488 177.777 176.300 -0.018 0.000 1.139 17 R CA 2.092 58.190 56.100 -0.002 0.000 0.952 17 R CB -0.152 30.145 30.300 -0.005 0.000 0.854 17 R HN 0.238 nan 8.270 nan 0.000 0.436 18 E N 0.667 120.848 120.200 -0.032 0.000 2.502 18 E HA -0.038 4.180 4.350 -0.220 0.000 0.194 18 E C 0.038 176.619 176.600 -0.031 0.000 1.062 18 E CA 0.220 56.598 56.400 -0.036 0.000 0.867 18 E CB 0.041 29.710 29.700 -0.050 0.000 0.888 18 E HN 0.333 nan 8.360 nan 0.000 0.510 19 R N -0.079 120.405 120.500 -0.026 0.000 3.416 19 R HA -0.146 4.062 4.340 -0.220 0.000 0.263 19 R C -0.398 175.886 176.300 -0.026 0.000 1.053 19 R CA 0.224 56.312 56.100 -0.020 0.000 0.705 19 R CB -2.375 27.916 30.300 -0.015 0.000 1.124 19 R HN -0.062 nan 8.270 nan 0.000 0.444 20 V N 1.471 121.362 119.914 -0.040 0.000 2.521 20 V HA 0.110 4.098 4.120 -0.220 0.000 0.286 20 V C -1.473 174.601 176.094 -0.033 0.000 1.034 20 V CA -1.117 61.158 62.300 -0.042 0.000 1.045 20 V CB 0.853 32.635 31.823 -0.068 0.000 0.974 20 V HN 0.043 nan 8.190 nan 0.000 0.480 21 P HA 0.255 nan 4.420 nan 0.000 0.268 21 P C -0.584 176.706 177.300 -0.017 0.000 1.204 21 P CA 0.213 63.301 63.100 -0.019 0.000 0.768 21 P CB 0.835 32.526 31.700 -0.014 0.000 0.842 22 V N 0.062 119.966 119.914 -0.016 0.000 3.160 22 V HA 0.759 4.747 4.120 -0.220 0.000 0.310 22 V C -0.701 175.378 176.094 -0.025 0.000 1.181 22 V CA -0.785 61.511 62.300 -0.006 0.000 1.047 22 V CB 2.351 34.178 31.823 0.006 0.000 1.068 22 V HN 0.306 nan 8.190 nan 0.000 0.441 23 S N 2.031 117.719 115.700 -0.020 0.000 2.473 23 S HA 0.755 5.093 4.470 -0.220 0.000 0.307 23 S C -0.575 173.966 174.600 -0.098 0.000 1.094 23 S CA -0.414 57.717 58.200 -0.116 0.000 1.070 23 S CB 1.043 64.154 63.200 -0.149 0.000 1.019 23 S HN 0.678 nan 8.310 nan 0.000 0.480 24 I N 3.450 123.920 120.570 -0.166 0.000 2.382 24 I HA 0.330 4.368 4.170 -0.220 0.000 0.286 24 I C -1.277 174.749 176.117 -0.151 0.000 1.002 24 I CA -0.622 60.636 61.300 -0.070 0.000 1.135 24 I CB 1.082 39.063 38.000 -0.032 0.000 1.288 24 I HN 0.585 nan 8.210 nan 0.000 0.448 25 Y N 6.278 126.586 120.300 0.012 0.000 2.313 25 Y HA 0.437 4.852 4.550 -0.226 0.000 0.332 25 Y C 0.276 176.184 175.900 0.012 0.000 1.071 25 Y CA -0.364 57.743 58.100 0.012 0.000 1.169 25 Y CB 1.101 39.566 38.460 0.009 0.000 1.192 25 Y HN 0.339 nan 8.280 nan 0.000 0.487 26 L N 3.198 124.510 121.223 0.148 0.000 2.439 26 L HA 0.217 4.425 4.340 -0.220 0.000 0.259 26 L C 1.424 178.359 176.870 0.108 0.000 1.129 26 L CA -0.738 54.163 54.840 0.101 0.000 0.803 26 L CB 0.854 42.952 42.059 0.066 0.000 1.161 26 L HN 0.617 nan 8.230 nan 0.000 0.462 27 V N -1.335 118.630 119.914 0.085 0.000 2.688 27 V HA -0.228 3.760 4.120 -0.220 0.000 0.256 27 V C 1.666 177.799 176.094 0.064 0.000 1.084 27 V CA 1.916 64.259 62.300 0.072 0.000 1.103 27 V CB -1.319 30.546 31.823 0.071 0.000 0.688 27 V HN 1.035 nan 8.190 nan 0.000 0.480 28 N N 1.311 120.051 118.700 0.067 0.000 2.333 28 N HA 0.295 4.903 4.740 -0.220 0.000 0.178 28 N C 1.525 177.073 175.510 0.065 0.000 1.018 28 N CA 1.588 54.672 53.050 0.057 0.000 0.882 28 N CB -0.008 38.510 38.487 0.052 0.000 0.984 28 N HN 0.756 nan 8.380 nan 0.000 0.434 29 G N -0.703 108.152 108.800 0.093 0.000 2.296 29 G HA2 -0.155 3.673 3.960 -0.220 0.000 0.188 29 G HA3 -0.155 3.673 3.960 -0.220 0.000 0.188 29 G C -0.130 174.855 174.900 0.142 0.000 1.000 29 G CA -0.169 45.004 45.100 0.121 0.000 0.672 29 G HN 0.254 nan 8.290 nan 0.000 0.483 30 I N 1.719 122.342 120.570 0.088 0.000 2.752 30 I HA 0.194 4.232 4.170 -0.220 0.000 0.287 30 I C 0.792 176.911 176.117 0.003 0.000 1.188 30 I CA 0.496 61.822 61.300 0.044 0.000 1.427 30 I CB 0.959 38.972 38.000 0.021 0.000 1.365 30 I HN 0.081 nan 8.210 nan 0.000 0.585 31 K N 7.675 128.022 120.400 -0.087 0.000 2.389 31 K HA 0.483 4.671 4.320 -0.220 0.000 0.261 31 K C -1.152 175.301 176.600 -0.246 0.000 1.014 31 K CA -0.548 55.535 56.287 -0.340 0.000 0.920 31 K CB 0.693 32.943 32.500 -0.416 0.000 1.149 31 K HN 0.544 nan 8.250 nan 0.000 0.444 32 L N 3.397 124.481 121.223 -0.232 0.000 2.379 32 L HA 0.386 4.594 4.340 -0.220 0.000 0.269 32 L C 0.029 176.808 176.870 -0.151 0.000 1.084 32 L CA -0.649 54.107 54.840 -0.140 0.000 0.802 32 L CB 1.498 43.504 42.059 -0.087 0.000 1.175 32 L HN 0.664 nan 8.230 nan 0.000 0.448 33 Q N 0.444 120.187 119.800 -0.095 0.000 2.462 33 Q HA 0.768 4.976 4.340 -0.220 0.000 0.285 33 Q C -0.476 175.496 176.000 -0.046 0.000 1.035 33 Q CA -0.688 55.069 55.803 -0.076 0.000 0.799 33 Q CB 2.976 31.671 28.738 -0.071 0.000 1.452 33 Q HN 0.832 nan 8.270 nan 0.000 0.404 34 G N 0.547 109.326 108.800 -0.035 0.000 2.334 34 G HA2 0.037 3.865 3.960 -0.220 0.000 0.249 34 G HA3 0.037 3.865 3.960 -0.220 0.000 0.249 34 G C -1.825 173.065 174.900 -0.018 0.000 1.327 34 G CA -0.817 44.269 45.100 -0.024 0.000 0.979 34 G HN 0.402 nan 8.290 nan 0.000 0.471 35 Q N -0.619 119.174 119.800 -0.012 0.000 2.377 35 Q HA 0.642 4.850 4.340 -0.220 0.000 0.271 35 Q C -0.569 175.434 176.000 0.004 0.000 1.077 35 Q CA -0.859 54.940 55.803 -0.007 0.000 0.820 35 Q CB 2.864 31.598 28.738 -0.007 0.000 1.347 35 Q HN 0.488 nan 8.270 nan 0.000 0.444 36 I N 2.157 122.735 120.570 0.012 0.000 2.406 36 I HA -0.048 3.990 4.170 -0.220 0.000 0.293 36 I C 1.406 177.557 176.117 0.057 0.000 1.101 36 I CA 0.363 61.688 61.300 0.041 0.000 1.334 36 I CB 0.427 38.457 38.000 0.050 0.000 1.421 36 I HN 0.821 nan 8.210 nan 0.000 0.513 37 E N 4.230 124.460 120.200 0.051 0.000 2.051 37 E HA -0.059 4.159 4.350 -0.220 0.000 0.189 37 E C 0.633 177.263 176.600 0.051 0.000 0.979 37 E CA 0.593 57.015 56.400 0.037 0.000 0.803 37 E CB 0.486 30.196 29.700 0.016 0.000 0.761 37 E HN 0.603 nan 8.360 nan 0.000 0.451 38 S N -2.078 113.671 115.700 0.082 0.000 2.661 38 S HA 0.549 4.887 4.470 -0.220 0.000 0.268 38 S C -1.999 172.708 174.600 0.178 0.000 1.162 38 S CA -0.498 57.734 58.200 0.054 0.000 0.817 38 S CB 0.902 64.079 63.200 -0.039 0.000 1.141 38 S HN 0.274 nan 8.310 nan 0.000 0.477 39 F N 0.629 120.570 119.950 -0.015 0.000 2.725 39 F HA 0.723 5.117 4.527 -0.223 0.000 0.309 39 F C -1.208 174.582 175.800 -0.017 0.000 1.132 39 F CA -0.805 57.186 58.000 -0.016 0.000 0.957 39 F CB 0.393 39.390 39.000 -0.006 0.000 1.286 39 F HN 0.636 nan 8.300 nan 0.000 0.440 40 D N 0.466 120.942 120.400 0.127 0.000 2.846 40 D HA 0.235 4.743 4.640 -0.220 0.000 0.273 40 D C 0.651 177.000 176.300 0.082 0.000 1.145 40 D CA -0.150 53.866 54.000 0.025 0.000 1.091 40 D CB 0.451 41.253 40.800 0.004 0.000 1.364 40 D HN 0.746 nan 8.370 nan 0.000 0.613 41 Q N -1.527 118.223 119.800 -0.084 0.000 2.226 41 Q HA -0.051 4.157 4.340 -0.220 0.000 0.204 41 Q C 0.569 176.289 176.000 -0.467 0.000 0.975 41 Q CA 1.613 57.207 55.803 -0.348 0.000 0.866 41 Q CB -0.102 28.251 28.738 -0.642 0.000 0.915 41 Q HN 0.481 nan 8.270 nan 0.000 0.440 42 F N -1.361 118.653 119.950 0.107 0.000 2.752 42 F HA 0.213 4.604 4.527 -0.227 0.000 0.310 42 F C 0.337 176.180 175.800 0.071 0.000 1.097 42 F CA -0.316 57.761 58.000 0.128 0.000 1.238 42 F CB 1.014 40.118 39.000 0.175 0.000 1.061 42 F HN -0.041 nan 8.300 nan 0.000 0.591 43 V N -1.736 118.272 119.914 0.156 0.000 3.160 43 V HA 0.663 4.651 4.120 -0.220 0.000 0.310 43 V C -0.779 175.344 176.094 0.048 0.000 1.181 43 V CA -1.315 60.977 62.300 -0.014 0.000 1.047 43 V CB 2.893 34.588 31.823 -0.214 0.000 1.068 43 V HN -0.054 nan 8.190 nan 0.000 0.441 44 I N 1.679 122.249 120.570 -0.000 0.000 2.533 44 I HA 0.449 4.487 4.170 -0.220 0.000 0.290 44 I C -0.911 175.212 176.117 0.010 0.000 1.056 44 I CA -0.556 60.780 61.300 0.059 0.000 1.057 44 I CB 2.103 40.125 38.000 0.038 0.000 1.240 44 I HN 0.473 nan 8.210 nan 0.000 0.423 45 L N 6.485 127.731 121.223 0.038 0.000 2.264 45 L HA 0.422 4.630 4.340 -0.220 0.000 0.289 45 L C -0.730 176.150 176.870 0.016 0.000 1.044 45 L CA -0.593 54.251 54.840 0.006 0.000 0.807 45 L CB 1.375 43.437 42.059 0.004 0.000 1.192 45 L HN 0.375 nan 8.230 nan 0.000 0.425 46 L N 4.795 126.016 121.223 -0.002 0.000 2.307 46 L HA 0.479 4.687 4.340 -0.220 0.000 0.284 46 L C -0.321 176.545 176.870 -0.007 0.000 1.023 46 L CA -0.312 54.526 54.840 -0.003 0.000 0.810 46 L CB 1.409 43.460 42.059 -0.013 0.000 1.231 46 L HN 0.372 nan 8.230 nan 0.000 0.423 47 K N 4.020 124.417 120.400 -0.005 0.000 2.207 47 K HA 0.608 4.796 4.320 -0.220 0.000 0.255 47 K C -0.639 175.955 176.600 -0.010 0.000 0.941 47 K CA -0.285 55.998 56.287 -0.007 0.000 0.825 47 K CB 1.226 33.724 32.500 -0.004 0.000 1.119 47 K HN 0.694 nan 8.250 nan 0.000 0.430 48 N N 0.602 119.296 118.700 -0.010 0.000 3.313 48 N HA 0.149 4.757 4.740 -0.220 0.000 0.257 48 N C 0.413 175.917 175.510 -0.009 0.000 1.427 48 N CA 0.494 53.537 53.050 -0.011 0.000 0.967 48 N CB -0.002 38.476 38.487 -0.015 0.000 3.255 48 N HN 0.420 nan 8.380 nan 0.000 0.507 49 T N 0.762 115.311 114.554 -0.008 0.000 2.652 49 T HA 0.024 4.242 4.350 -0.220 0.000 0.267 49 T C 0.880 175.576 174.700 -0.006 0.000 1.039 49 T CA 2.119 64.215 62.100 -0.007 0.000 1.153 49 T CB -0.315 68.549 68.868 -0.006 0.000 0.863 49 T HN 0.418 nan 8.240 nan 0.000 0.428 50 V N -1.836 118.075 119.914 -0.006 0.000 3.113 50 V HA 0.717 4.705 4.120 -0.220 0.000 0.316 50 V C -0.448 175.641 176.094 -0.007 0.000 1.125 50 V CA -1.232 61.065 62.300 -0.006 0.000 1.026 50 V CB 2.105 33.925 31.823 -0.004 0.000 1.080 50 V HN -0.001 nan 8.190 nan 0.000 0.444 51 S N 2.299 117.994 115.700 -0.007 0.000 2.465 51 S HA 0.459 4.797 4.470 -0.220 0.000 0.279 51 S C -0.227 174.366 174.600 -0.012 0.000 1.201 51 S CA -0.568 57.626 58.200 -0.009 0.000 1.053 51 S CB 0.378 63.572 63.200 -0.010 0.000 0.953 51 S HN 0.926 nan 8.310 nan 0.000 0.488 52 Q N 2.718 122.509 119.800 -0.015 0.000 2.297 52 Q HA 0.666 4.874 4.340 -0.220 0.000 0.268 52 Q C -0.882 175.096 176.000 -0.036 0.000 1.045 52 Q CA -0.940 54.852 55.803 -0.019 0.000 0.861 52 Q CB 1.477 30.207 28.738 -0.013 0.000 1.344 52 Q HN 0.606 nan 8.270 nan 0.000 0.452 53 M N 2.915 122.482 119.600 -0.054 0.000 2.088 53 M HA 0.376 4.724 4.480 -0.220 0.000 0.346 53 M C -1.762 174.448 176.300 -0.150 0.000 1.111 53 M CA -0.769 54.462 55.300 -0.116 0.000 1.017 53 M CB 1.276 33.783 32.600 -0.155 0.000 1.568 53 M HN 0.594 nan 8.290 nan 0.000 0.445 54 V N 5.830 125.656 119.914 -0.148 0.000 2.398 54 V HA 0.302 4.290 4.120 -0.220 0.000 0.286 54 V C -0.881 175.096 176.094 -0.195 0.000 1.026 54 V CA -0.628 61.605 62.300 -0.112 0.000 0.868 54 V CB 1.054 32.848 31.823 -0.048 0.000 0.982 54 V HN 0.650 nan 8.190 nan 0.000 0.443 55 Y N 3.540 123.759 120.300 -0.135 0.000 2.359 55 Y HA 0.192 4.630 4.550 -0.187 0.000 0.334 55 Y C 1.563 177.303 175.900 -0.266 0.000 1.058 55 Y CA -0.082 57.865 58.100 -0.256 0.000 1.244 55 Y CB 0.914 39.005 38.460 -0.615 0.000 1.187 55 Y HN 0.589 nan 8.280 nan 0.000 0.510 56 K N 1.514 121.936 120.400 0.036 0.000 2.152 56 K HA -0.225 3.963 4.320 -0.220 0.000 0.206 56 K C 1.836 178.480 176.600 0.073 0.000 1.048 56 K CA 1.606 57.927 56.287 0.056 0.000 0.933 56 K CB -0.184 32.380 32.500 0.105 0.000 0.721 56 K HN 0.840 nan 8.250 nan 0.000 0.447 57 H N -1.254 117.937 119.070 0.201 0.000 2.521 57 H HA 0.068 4.613 4.556 -0.019 0.000 0.286 57 H C 1.427 176.815 175.328 0.101 0.000 1.034 57 H CA 0.998 57.127 56.048 0.134 0.000 1.278 57 H CB 0.092 29.923 29.762 0.116 0.000 1.386 57 H HN 0.137 nan 8.280 nan 0.000 0.567 58 A N 1.426 124.219 122.820 -0.044 0.000 2.308 58 A HA 0.275 4.463 4.320 -0.220 0.000 0.217 58 A C 1.067 178.686 177.584 0.058 0.000 1.216 58 A CA -0.419 51.660 52.037 0.069 0.000 0.864 58 A CB -0.002 19.002 19.000 0.007 0.000 0.902 58 A HN 0.250 nan 8.150 nan 0.000 0.499 59 I N 0.807 121.404 120.570 0.044 0.000 2.428 59 I HA 0.121 4.159 4.170 -0.220 0.000 0.289 59 I C 1.590 177.743 176.117 0.060 0.000 1.019 59 I CA 0.056 61.386 61.300 0.051 0.000 1.351 59 I CB 1.878 39.897 38.000 0.033 0.000 1.412 59 I HN 0.332 nan 8.210 nan 0.000 0.513 60 S N 2.806 118.551 115.700 0.075 0.000 2.510 60 S HA 0.130 4.468 4.470 -0.220 0.000 0.230 60 S C 0.694 175.318 174.600 0.040 0.000 1.066 60 S CA 0.439 58.672 58.200 0.054 0.000 0.941 60 S CB 0.259 63.492 63.200 0.054 0.000 0.829 60 S HN 0.761 nan 8.310 nan 0.000 0.530 61 T N -0.893 113.714 114.554 0.088 0.000 2.868 61 T HA 0.714 4.932 4.350 -0.220 0.000 0.306 61 T C -1.391 173.386 174.700 0.129 0.000 1.224 61 T CA -0.764 61.382 62.100 0.076 0.000 1.012 61 T CB 1.832 70.741 68.868 0.067 0.000 1.221 61 T HN 0.123 nan 8.240 nan 0.000 0.499 62 V N 2.005 121.972 119.914 0.090 0.000 2.407 62 V HA 0.597 4.585 4.120 -0.220 0.000 0.291 62 V C -0.601 175.616 176.094 0.205 0.000 1.018 62 V CA -0.706 61.681 62.300 0.145 0.000 0.842 62 V CB 1.590 33.513 31.823 0.167 0.000 0.996 62 V HN 0.901 nan 8.190 nan 0.000 0.426 63 V N 7.651 127.687 119.914 0.203 0.000 2.350 63 V HA 0.412 4.400 4.120 -0.220 0.000 0.285 63 V C -2.136 174.045 176.094 0.145 0.000 1.014 63 V CA -1.767 60.652 62.300 0.198 0.000 0.831 63 V CB 1.868 33.823 31.823 0.220 0.000 1.000 63 V HN 0.696 nan 8.190 nan 0.000 0.433 64 P HA 0.117 nan 4.420 nan 0.000 0.271 64 P C 0.855 178.182 177.300 0.044 0.000 1.218 64 P CA -0.066 63.062 63.100 0.046 0.000 0.780 64 P CB 1.135 32.828 31.700 -0.011 0.000 0.901 65 S N 2.116 117.827 115.700 0.019 0.000 2.481 65 S HA -0.055 4.283 4.470 -0.220 0.000 0.231 65 S C 0.825 175.434 174.600 0.016 0.000 0.996 65 S CA 0.072 58.284 58.200 0.020 0.000 0.942 65 S CB -0.422 62.782 63.200 0.007 0.000 0.768 65 S HN 0.685 nan 8.310 nan 0.000 0.520 66 R N -0.721 119.783 120.500 0.006 0.000 2.734 66 R HA 0.638 4.846 4.340 -0.220 0.000 0.271 66 R C -3.664 172.635 176.300 -0.001 0.000 1.021 66 R CA -2.167 53.936 56.100 0.004 0.000 0.893 66 R CB -0.414 29.885 30.300 -0.003 0.000 1.244 66 R HN -0.111 nan 8.270 nan 0.000 0.464 67 P HA 0.057 nan 4.420 nan 0.000 0.265 67 P C -1.036 176.257 177.300 -0.012 0.000 1.193 67 P CA -0.263 62.840 63.100 0.006 0.000 0.765 67 P CB 0.679 32.386 31.700 0.012 0.000 0.823 68 V N 2.477 122.376 119.914 -0.025 0.000 2.482 68 V HA 0.292 4.280 4.120 -0.220 0.000 0.295 68 V C 0.241 176.329 176.094 -0.009 0.000 1.026 68 V CA -0.691 61.582 62.300 -0.046 0.000 0.856 68 V CB 1.537 33.278 31.823 -0.137 0.000 1.001 68 V HN 0.624 nan 8.190 nan 0.000 0.424 69 S N 2.612 118.338 115.700 0.043 0.000 2.632 69 S HA 0.560 4.898 4.470 -0.220 0.000 0.267 69 S C -0.162 174.558 174.600 0.200 0.000 1.276 69 S CA -0.316 57.955 58.200 0.119 0.000 0.998 69 S CB 0.161 63.490 63.200 0.216 0.000 0.953 69 S HN 1.006 nan 8.310 nan 0.000 0.547 70 H N -0.700 118.365 119.070 -0.007 0.000 2.983 70 H HA 0.095 4.518 4.556 -0.220 0.000 0.327 70 H C 0.363 175.692 175.328 0.001 0.000 1.031 70 H CA 2.122 58.170 56.048 -0.001 0.000 1.053 70 H CB -2.255 27.504 29.762 -0.005 0.000 1.609 70 H HN 1.385 nan 8.280 nan 0.000 0.369 71 H N 0.000 119.121 119.070 0.086 0.000 0.000 71 H HA 0.000 4.424 4.556 -0.220 0.000 0.000 71 H CA 0.000 nan 56.048 nan 0.000 0.000 71 H CB 0.000 nan 29.762 nan 0.000 0.000 71 H HN 0.000 nan 8.280 nan 0.000 0.000