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_C DATA FIRST_RESID 6 DATA SEQUENCE SLQDPFLNAL RRERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVS 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.615 174.600 0.024 0.000 1.055 6 S CA 0.000 58.212 58.200 0.020 0.000 1.107 6 S CB 0.000 63.209 63.200 0.015 0.000 0.593 7 L N 1.476 122.709 121.223 0.015 0.000 2.588 7 L HA 0.493 4.849 4.340 0.027 0.000 0.194 7 L C 2.531 179.418 176.870 0.029 0.000 1.070 7 L CA 1.399 56.249 54.840 0.017 0.000 0.852 7 L CB -0.694 41.350 42.059 -0.025 0.000 1.199 7 L HN 0.389 nan 8.230 nan 0.000 0.486 8 Q N 0.092 119.886 119.800 -0.011 0.000 2.077 8 Q HA -0.289 4.068 4.340 0.027 0.000 0.206 8 Q C 1.394 177.390 176.000 -0.007 0.000 0.989 8 Q CA 2.649 58.435 55.803 -0.029 0.000 0.853 8 Q CB 0.022 28.731 28.738 -0.050 0.000 0.907 8 Q HN 0.477 nan 8.270 nan 0.000 0.418 9 D N -0.243 120.184 120.400 0.045 0.000 2.097 9 D HA -0.109 4.547 4.640 0.027 0.000 0.197 9 D C -0.987 175.383 176.300 0.116 0.000 0.984 9 D CA 1.448 55.523 54.000 0.124 0.000 0.826 9 D CB -0.846 40.075 40.800 0.203 0.000 0.973 9 D HN 0.368 nan 8.370 nan 0.000 0.460 10 P HA -0.092 nan 4.420 nan 0.000 0.218 10 P C 1.136 178.478 177.300 0.071 0.000 1.149 10 P CA 0.698 63.850 63.100 0.087 0.000 0.817 10 P CB -0.003 31.744 31.700 0.077 0.000 0.785 11 F N 0.008 119.919 119.950 -0.064 0.000 2.113 11 F HA -0.118 4.428 4.527 0.032 0.000 0.297 11 F C 1.975 177.690 175.800 -0.141 0.000 1.103 11 F CA 1.403 59.351 58.000 -0.087 0.000 1.248 11 F CB -0.656 38.289 39.000 -0.091 0.000 0.999 11 F HN -0.275 nan 8.300 nan 0.000 0.475 12 L N -0.001 121.166 121.223 -0.094 0.000 2.056 12 L HA -0.237 4.120 4.340 0.027 0.000 0.207 12 L C 2.255 178.985 176.870 -0.234 0.000 1.078 12 L CA 1.103 55.707 54.840 -0.393 0.000 0.749 12 L CB -0.870 40.495 42.059 -1.158 0.000 0.901 12 L HN 0.197 nan 8.230 nan 0.000 0.433 13 N N 0.339 119.027 118.700 -0.021 0.000 2.120 13 N HA -0.149 4.607 4.740 0.027 0.000 0.188 13 N C 1.882 177.404 175.510 0.019 0.000 1.024 13 N CA 1.541 54.682 53.050 0.152 0.000 0.852 13 N CB -0.098 38.506 38.487 0.195 0.000 1.003 13 N HN 0.300 nan 8.380 nan 0.000 0.424 14 A N 1.458 124.238 122.820 -0.067 0.000 1.902 14 A HA -0.084 4.252 4.320 0.027 0.000 0.217 14 A C 2.437 179.938 177.584 -0.139 0.000 1.181 14 A CA 0.947 52.919 52.037 -0.108 0.000 0.623 14 A CB -0.758 18.142 19.000 -0.166 0.000 0.818 14 A HN 0.218 nan 8.150 nan 0.000 0.443 15 L N -1.225 119.869 121.223 -0.215 0.000 2.046 15 L HA -0.190 4.167 4.340 0.027 0.000 0.208 15 L C 2.864 179.682 176.870 -0.088 0.000 1.077 15 L CA 1.812 56.536 54.840 -0.194 0.000 0.747 15 L CB -0.464 41.440 42.059 -0.258 0.000 0.896 15 L HN 0.475 nan 8.230 nan 0.000 0.432 16 R N 0.443 120.921 120.500 -0.036 0.000 2.062 16 R HA -0.200 4.157 4.340 0.027 0.000 0.231 16 R C 2.508 178.813 176.300 0.009 0.000 1.136 16 R CA 1.671 57.785 56.100 0.024 0.000 0.948 16 R CB -0.217 30.155 30.300 0.120 0.000 0.845 16 R HN 0.204 nan 8.270 nan 0.000 0.430 17 R N 0.443 120.948 120.500 0.007 0.000 2.096 17 R HA -0.142 4.215 4.340 0.027 0.000 0.240 17 R C 1.188 177.478 176.300 -0.017 0.000 1.139 17 R CA 2.001 58.100 56.100 -0.002 0.000 0.952 17 R CB -0.072 30.227 30.300 -0.003 0.000 0.854 17 R HN 0.241 nan 8.270 nan 0.000 0.436 18 E N 0.598 120.777 120.200 -0.034 0.000 2.489 18 E HA -0.010 4.357 4.350 0.027 0.000 0.193 18 E C -0.042 176.537 176.600 -0.034 0.000 1.057 18 E CA 0.065 56.443 56.400 -0.037 0.000 0.866 18 E CB 0.128 29.796 29.700 -0.053 0.000 0.916 18 E HN 0.309 nan 8.360 nan 0.000 0.500 19 R N 0.111 120.593 120.500 -0.030 0.000 3.405 19 R HA -0.144 4.213 4.340 0.027 0.000 0.258 19 R C -0.385 175.895 176.300 -0.032 0.000 1.030 19 R CA 0.201 56.286 56.100 -0.025 0.000 0.691 19 R CB -2.321 27.968 30.300 -0.017 0.000 1.093 19 R HN -0.061 nan 8.270 nan 0.000 0.448 20 V N 1.564 121.449 119.914 -0.048 0.000 2.479 20 V HA 0.107 4.243 4.120 0.027 0.000 0.281 20 V C -1.462 174.607 176.094 -0.041 0.000 1.031 20 V CA -1.130 61.139 62.300 -0.051 0.000 1.038 20 V CB 0.902 32.676 31.823 -0.082 0.000 0.981 20 V HN 0.064 nan 8.190 nan 0.000 0.478 21 P HA 0.245 nan 4.420 nan 0.000 0.268 21 P C -0.626 176.661 177.300 -0.021 0.000 1.204 21 P CA 0.212 63.298 63.100 -0.023 0.000 0.768 21 P CB 0.777 32.466 31.700 -0.017 0.000 0.842 22 V N -0.166 119.735 119.914 -0.021 0.000 3.130 22 V HA 0.743 4.880 4.120 0.027 0.000 0.310 22 V C -0.672 175.404 176.094 -0.029 0.000 1.158 22 V CA -0.787 61.507 62.300 -0.010 0.000 1.029 22 V CB 2.351 34.172 31.823 -0.003 0.000 1.057 22 V HN 0.292 nan 8.190 nan 0.000 0.436 23 S N 2.256 117.942 115.700 -0.023 0.000 2.498 23 S HA 0.717 5.203 4.470 0.027 0.000 0.317 23 S C -0.512 174.019 174.600 -0.115 0.000 1.090 23 S CA -0.397 57.727 58.200 -0.126 0.000 1.089 23 S CB 0.882 63.992 63.200 -0.150 0.000 0.997 23 S HN 0.658 nan 8.310 nan 0.000 0.470 24 I N 3.869 124.333 120.570 -0.176 0.000 2.330 24 I HA 0.311 4.497 4.170 0.027 0.000 0.289 24 I C -1.096 174.925 176.117 -0.160 0.000 1.001 24 I CA -0.593 60.660 61.300 -0.079 0.000 1.193 24 I CB 0.786 38.762 38.000 -0.039 0.000 1.345 24 I HN 0.573 nan 8.210 nan 0.000 0.461 25 Y N 6.316 126.624 120.300 0.014 0.000 2.313 25 Y HA 0.422 4.985 4.550 0.021 0.000 0.332 25 Y C 0.345 176.255 175.900 0.018 0.000 1.071 25 Y CA -0.312 57.796 58.100 0.014 0.000 1.169 25 Y CB 1.024 39.491 38.460 0.011 0.000 1.192 25 Y HN 0.351 nan 8.280 nan 0.000 0.487 26 L N 3.081 124.394 121.223 0.151 0.000 2.416 26 L HA 0.261 4.617 4.340 0.027 0.000 0.262 26 L C 1.327 178.267 176.870 0.116 0.000 1.093 26 L CA -0.837 54.068 54.840 0.110 0.000 0.801 26 L CB 0.993 43.099 42.059 0.077 0.000 1.191 26 L HN 0.599 nan 8.230 nan 0.000 0.459 27 V N -1.577 118.394 119.914 0.095 0.000 3.078 27 V HA -0.163 3.973 4.120 0.027 0.000 0.265 27 V C 1.393 177.527 176.094 0.067 0.000 1.122 27 V CA 1.637 63.983 62.300 0.077 0.000 1.141 27 V CB -1.305 30.562 31.823 0.074 0.000 0.735 27 V HN 1.017 nan 8.190 nan 0.000 0.498 28 N N 0.695 119.438 118.700 0.072 0.000 2.353 28 N HA 0.349 5.106 4.740 0.027 0.000 0.185 28 N C 1.428 176.977 175.510 0.065 0.000 1.098 28 N CA 0.977 54.063 53.050 0.059 0.000 0.872 28 N CB 0.651 39.170 38.487 0.054 0.000 0.970 28 N HN 0.694 nan 8.380 nan 0.000 0.467 29 G N 0.083 108.938 108.800 0.092 0.000 2.284 29 G HA2 -0.240 3.736 3.960 0.027 0.000 0.216 29 G HA3 -0.240 3.736 3.960 0.027 0.000 0.216 29 G C -0.020 174.968 174.900 0.146 0.000 1.009 29 G CA -0.079 45.091 45.100 0.117 0.000 0.625 29 G HN 0.309 nan 8.290 nan 0.000 0.501 30 I N 2.047 122.672 120.570 0.091 0.000 2.845 30 I HA 0.145 4.332 4.170 0.027 0.000 0.296 30 I C 0.814 176.935 176.117 0.007 0.000 1.216 30 I CA 0.785 62.115 61.300 0.050 0.000 1.438 30 I CB 0.770 38.788 38.000 0.030 0.000 1.342 30 I HN 0.253 nan 8.210 nan 0.000 0.577 31 K N 7.938 128.287 120.400 -0.085 0.000 2.339 31 K HA 0.564 4.900 4.320 0.027 0.000 0.264 31 K C -1.361 175.098 176.600 -0.236 0.000 0.986 31 K CA -0.610 55.477 56.287 -0.333 0.000 0.866 31 K CB 0.920 33.138 32.500 -0.470 0.000 1.103 31 K HN 0.543 nan 8.250 nan 0.000 0.441 32 L N 3.504 124.588 121.223 -0.231 0.000 2.334 32 L HA 0.453 4.809 4.340 0.027 0.000 0.275 32 L C -0.213 176.567 176.870 -0.150 0.000 1.036 32 L CA -0.938 53.819 54.840 -0.138 0.000 0.807 32 L CB 1.795 43.804 42.059 -0.085 0.000 1.231 32 L HN 0.660 nan 8.230 nan 0.000 0.438 33 Q N 0.896 120.637 119.800 -0.098 0.000 2.389 33 Q HA 0.808 5.164 4.340 0.027 0.000 0.277 33 Q C -0.392 175.579 176.000 -0.050 0.000 1.082 33 Q CA -0.742 55.013 55.803 -0.080 0.000 0.810 33 Q CB 3.129 31.823 28.738 -0.072 0.000 1.374 33 Q HN 0.869 nan 8.270 nan 0.000 0.422 34 G N 0.824 109.600 108.800 -0.040 0.000 2.351 34 G HA2 0.086 4.063 3.960 0.027 0.000 0.279 34 G HA3 0.086 4.063 3.960 0.027 0.000 0.279 34 G C -1.851 173.035 174.900 -0.024 0.000 1.297 34 G CA -0.820 44.263 45.100 -0.028 0.000 0.886 34 G HN 0.408 nan 8.290 nan 0.000 0.493 35 Q N -0.438 119.352 119.800 -0.018 0.000 2.309 35 Q HA 0.608 4.964 4.340 0.027 0.000 0.264 35 Q C -0.306 175.691 176.000 -0.006 0.000 1.008 35 Q CA -0.791 55.003 55.803 -0.015 0.000 0.853 35 Q CB 2.782 31.512 28.738 -0.013 0.000 1.314 35 Q HN 0.482 nan 8.270 nan 0.000 0.448 36 I N 2.297 122.865 120.570 -0.002 0.000 2.505 36 I HA -0.072 4.114 4.170 0.027 0.000 0.287 36 I C 1.397 177.541 176.117 0.045 0.000 1.104 36 I CA 0.437 61.751 61.300 0.024 0.000 1.387 36 I CB 0.516 38.527 38.000 0.019 0.000 1.404 36 I HN 0.844 nan 8.210 nan 0.000 0.528 37 E N 4.862 125.090 120.200 0.046 0.000 2.060 37 E HA -0.058 4.308 4.350 0.027 0.000 0.189 37 E C 0.339 176.974 176.600 0.059 0.000 0.974 37 E CA 0.726 57.148 56.400 0.037 0.000 0.808 37 E CB 0.475 30.186 29.700 0.018 0.000 0.768 37 E HN 0.771 nan 8.360 nan 0.000 0.453 38 S N -1.551 114.206 115.700 0.095 0.000 2.636 38 S HA 0.517 5.003 4.470 0.027 0.000 0.266 38 S C -1.029 173.691 174.600 0.201 0.000 1.147 38 S CA -0.800 57.454 58.200 0.090 0.000 0.815 38 S CB 1.157 64.341 63.200 -0.026 0.000 1.119 38 S HN 0.292 nan 8.310 nan 0.000 0.470 39 F N -0.769 119.168 119.950 -0.022 0.000 2.719 39 F HA 0.866 5.409 4.527 0.027 0.000 0.309 39 F C -1.430 174.356 175.800 -0.023 0.000 1.138 39 F CA -0.727 57.258 58.000 -0.025 0.000 0.943 39 F CB 0.612 39.599 39.000 -0.021 0.000 1.304 39 F HN 0.838 nan 8.300 nan 0.000 0.445 40 D N -0.566 119.861 120.400 0.044 0.000 2.904 40 D HA 0.218 4.874 4.640 0.027 0.000 0.290 40 D C 0.313 176.634 176.300 0.034 0.000 1.180 40 D CA -0.423 53.548 54.000 -0.049 0.000 1.065 40 D CB 0.215 41.003 40.800 -0.020 0.000 1.386 40 D HN 0.477 nan 8.370 nan 0.000 0.599 41 Q N -1.052 118.665 119.800 -0.139 0.000 2.364 41 Q HA 0.019 4.376 4.340 0.027 0.000 0.209 41 Q C 0.924 176.540 176.000 -0.640 0.000 0.977 41 Q CA 1.257 56.795 55.803 -0.442 0.000 0.885 41 Q CB -0.166 28.109 28.738 -0.771 0.000 0.941 41 Q HN 0.515 nan 8.270 nan 0.000 0.464 42 F N -1.217 118.784 119.950 0.085 0.000 2.711 42 F HA 0.116 4.652 4.527 0.015 0.000 0.296 42 F C 0.888 176.699 175.800 0.018 0.000 1.096 42 F CA -0.417 57.634 58.000 0.086 0.000 1.280 42 F CB 0.578 39.653 39.000 0.126 0.000 1.060 42 F HN -0.203 nan 8.300 nan 0.000 0.608 43 V N -1.343 118.643 119.914 0.119 0.000 3.160 43 V HA 0.686 4.823 4.120 0.027 0.000 0.310 43 V C -0.860 175.252 176.094 0.030 0.000 1.181 43 V CA -1.386 60.888 62.300 -0.043 0.000 1.047 43 V CB 2.818 34.500 31.823 -0.235 0.000 1.068 43 V HN -0.001 nan 8.190 nan 0.000 0.441 44 I N 1.835 122.399 120.570 -0.010 0.000 2.498 44 I HA 0.460 4.646 4.170 0.027 0.000 0.290 44 I C -0.832 175.288 176.117 0.005 0.000 1.032 44 I CA -0.553 60.779 61.300 0.054 0.000 1.073 44 I CB 2.093 40.111 38.000 0.031 0.000 1.251 44 I HN 0.483 nan 8.210 nan 0.000 0.426 45 L N 6.556 127.798 121.223 0.032 0.000 2.257 45 L HA 0.412 4.768 4.340 0.027 0.000 0.290 45 L C -0.693 176.184 176.870 0.011 0.000 1.044 45 L CA -0.569 54.273 54.840 0.002 0.000 0.810 45 L CB 1.203 43.262 42.059 0.001 0.000 1.193 45 L HN 0.379 nan 8.230 nan 0.000 0.425 46 L N 4.651 125.870 121.223 -0.006 0.000 2.295 46 L HA 0.459 4.815 4.340 0.027 0.000 0.285 46 L C -0.268 176.596 176.870 -0.010 0.000 1.035 46 L CA -0.215 54.620 54.840 -0.008 0.000 0.806 46 L CB 1.321 43.370 42.059 -0.018 0.000 1.214 46 L HN 0.361 nan 8.230 nan 0.000 0.426 47 K N 3.603 123.998 120.400 -0.008 0.000 2.207 47 K HA 0.580 4.916 4.320 0.027 0.000 0.255 47 K C -0.528 176.065 176.600 -0.012 0.000 0.941 47 K CA -0.338 55.943 56.287 -0.009 0.000 0.825 47 K CB 1.145 33.642 32.500 -0.006 0.000 1.119 47 K HN 0.709 nan 8.250 nan 0.000 0.430 48 N N 0.233 118.926 118.700 -0.012 0.000 3.313 48 N HA 0.139 4.895 4.740 0.027 0.000 0.257 48 N C 0.466 175.970 175.510 -0.010 0.000 1.427 48 N CA 0.383 53.425 53.050 -0.013 0.000 0.967 48 N CB 0.009 38.486 38.487 -0.016 0.000 3.255 48 N HN 0.389 nan 8.380 nan 0.000 0.507 49 T N 0.758 115.307 114.554 -0.009 0.000 2.652 49 T HA 0.024 4.390 4.350 0.027 0.000 0.267 49 T C 0.869 175.565 174.700 -0.006 0.000 1.039 49 T CA 2.109 64.205 62.100 -0.007 0.000 1.153 49 T CB -0.315 68.550 68.868 -0.006 0.000 0.863 49 T HN 0.418 nan 8.240 nan 0.000 0.428 50 V N -1.770 118.140 119.914 -0.006 0.000 3.113 50 V HA 0.708 4.845 4.120 0.027 0.000 0.316 50 V C -0.444 175.646 176.094 -0.007 0.000 1.125 50 V CA -1.246 61.050 62.300 -0.006 0.000 1.026 50 V CB 2.107 33.928 31.823 -0.004 0.000 1.080 50 V HN 0.005 nan 8.190 nan 0.000 0.444 51 S N 2.447 118.142 115.700 -0.007 0.000 2.465 51 S HA 0.421 4.907 4.470 0.027 0.000 0.279 51 S C -0.192 174.401 174.600 -0.012 0.000 1.201 51 S CA -0.533 57.661 58.200 -0.010 0.000 1.053 51 S CB 0.284 63.478 63.200 -0.010 0.000 0.953 51 S HN 0.927 nan 8.310 nan 0.000 0.488 52 Q N 2.829 122.620 119.800 -0.015 0.000 2.306 52 Q HA 0.634 4.990 4.340 0.027 0.000 0.265 52 Q C -0.815 175.164 176.000 -0.035 0.000 1.022 52 Q CA -0.882 54.910 55.803 -0.018 0.000 0.853 52 Q CB 1.376 30.107 28.738 -0.012 0.000 1.327 52 Q HN 0.630 nan 8.270 nan 0.000 0.449 53 M N 3.390 122.958 119.600 -0.053 0.000 2.061 53 M HA 0.338 4.834 4.480 0.027 0.000 0.346 53 M C -1.706 174.503 176.300 -0.152 0.000 1.112 53 M CA -0.721 54.509 55.300 -0.117 0.000 1.021 53 M CB 1.059 33.564 32.600 -0.158 0.000 1.530 53 M HN 0.584 nan 8.290 nan 0.000 0.437 54 V N 5.982 125.810 119.914 -0.142 0.000 2.394 54 V HA 0.257 4.394 4.120 0.027 0.000 0.282 54 V C -0.780 175.196 176.094 -0.196 0.000 1.031 54 V CA -0.588 61.649 62.300 -0.105 0.000 0.881 54 V CB 0.731 32.528 31.823 -0.043 0.000 0.982 54 V HN 0.638 nan 8.190 nan 0.000 0.451 55 Y N 3.830 124.055 120.300 -0.125 0.000 2.436 55 Y HA 0.175 4.741 4.550 0.026 0.000 0.336 55 Y C 1.583 177.297 175.900 -0.310 0.000 1.049 55 Y CA -0.068 57.848 58.100 -0.307 0.000 1.294 55 Y CB 0.816 38.875 38.460 -0.668 0.000 1.179 55 Y HN 0.594 nan 8.280 nan 0.000 0.520 56 K N 1.631 121.996 120.400 -0.059 0.000 2.152 56 K HA -0.232 4.104 4.320 0.027 0.000 0.206 56 K C 1.817 178.435 176.600 0.030 0.000 1.048 56 K CA 1.718 58.004 56.287 -0.001 0.000 0.933 56 K CB -0.211 32.316 32.500 0.044 0.000 0.721 56 K HN 0.859 nan 8.250 nan 0.000 0.447 57 H N -1.191 117.994 119.070 0.190 0.000 2.518 57 H HA 0.053 4.618 4.556 0.015 0.000 0.289 57 H C 1.421 176.810 175.328 0.101 0.000 1.051 57 H CA 0.927 57.053 56.048 0.130 0.000 1.280 57 H CB 0.051 29.883 29.762 0.118 0.000 1.380 57 H HN 0.148 nan 8.280 nan 0.000 0.566 58 A N 1.326 124.246 122.820 0.167 0.000 2.308 58 A HA 0.285 4.621 4.320 0.027 0.000 0.217 58 A C 0.969 178.619 177.584 0.111 0.000 1.216 58 A CA -0.438 51.715 52.037 0.193 0.000 0.864 58 A CB 0.048 19.160 19.000 0.186 0.000 0.902 58 A HN 0.232 nan 8.150 nan 0.000 0.499 59 I N 0.926 121.544 120.570 0.080 0.000 2.396 59 I HA 0.121 4.308 4.170 0.027 0.000 0.292 59 I C 1.553 177.713 176.117 0.071 0.000 0.999 59 I CA -0.017 61.324 61.300 0.068 0.000 1.310 59 I CB 1.925 39.950 38.000 0.042 0.000 1.404 59 I HN 0.333 nan 8.210 nan 0.000 0.496 60 S N 2.538 118.289 115.700 0.085 0.000 2.452 60 S HA 0.106 4.592 4.470 0.027 0.000 0.225 60 S C 0.738 175.366 174.600 0.047 0.000 1.057 60 S CA 0.062 58.300 58.200 0.062 0.000 0.949 60 S CB 0.530 63.767 63.200 0.061 0.000 0.836 60 S HN 0.680 nan 8.310 nan 0.000 0.518 61 T N 0.733 115.344 114.554 0.095 0.000 2.932 61 T HA 0.570 4.936 4.350 0.027 0.000 0.318 61 T C -2.128 172.658 174.700 0.143 0.000 1.265 61 T CA -0.541 61.604 62.100 0.075 0.000 1.036 61 T CB 1.916 70.803 68.868 0.032 0.000 1.209 61 T HN 0.090 nan 8.240 nan 0.000 0.484 62 V N 4.630 124.600 119.914 0.093 0.000 2.334 62 V HA 0.533 4.669 4.120 0.027 0.000 0.281 62 V C -0.302 175.906 176.094 0.191 0.000 1.016 62 V CA -0.621 61.764 62.300 0.142 0.000 0.832 62 V CB 1.458 33.372 31.823 0.152 0.000 0.999 62 V HN 0.755 nan 8.190 nan 0.000 0.439 63 V N 7.881 127.916 119.914 0.202 0.000 2.334 63 V HA 0.376 4.512 4.120 0.027 0.000 0.281 63 V C -2.304 173.879 176.094 0.148 0.000 1.016 63 V CA -1.953 60.463 62.300 0.193 0.000 0.832 63 V CB 1.575 33.535 31.823 0.228 0.000 0.999 63 V HN 0.690 nan 8.190 nan 0.000 0.439 64 P HA 0.143 nan 4.420 nan 0.000 0.272 64 P C 0.871 178.200 177.300 0.047 0.000 1.223 64 P CA -0.159 62.974 63.100 0.055 0.000 0.784 64 P CB 0.717 32.421 31.700 0.007 0.000 0.923 65 S N 1.838 117.550 115.700 0.021 0.000 2.561 65 S HA -0.015 4.471 4.470 0.027 0.000 0.225 65 S C 0.548 175.157 174.600 0.014 0.000 0.977 65 S CA 0.112 58.324 58.200 0.020 0.000 0.926 65 S CB -0.585 62.619 63.200 0.007 0.000 0.769 65 S HN 0.617 nan 8.310 nan 0.000 0.533 66 R N -1.150 119.353 120.500 0.006 0.000 2.690 66 R HA 0.600 4.956 4.340 0.027 0.000 0.269 66 R C -3.697 172.601 176.300 -0.003 0.000 1.037 66 R CA -1.938 54.164 56.100 0.002 0.000 0.877 66 R CB -0.596 29.701 30.300 -0.006 0.000 1.255 66 R HN -0.128 nan 8.270 nan 0.000 0.467 67 P HA 0.031 nan 4.420 nan 0.000 0.264 67 P C -1.015 176.270 177.300 -0.024 0.000 1.183 67 P CA -0.240 62.860 63.100 0.001 0.000 0.763 67 P CB 0.603 32.306 31.700 0.005 0.000 0.807 68 V N 1.906 121.796 119.914 -0.040 0.000 2.483 68 V HA 0.802 4.938 4.120 0.027 0.000 0.297 68 V C 0.361 176.418 176.094 -0.063 0.000 1.027 68 V CA 0.184 62.436 62.300 -0.080 0.000 0.855 68 V CB 0.663 32.384 31.823 -0.171 0.000 0.995 68 V HN 0.866 nan 8.190 nan 0.000 0.424 69 S N 0.000 115.672 115.700 -0.046 0.000 2.498 69 S HA 0.000 4.486 4.470 0.027 0.000 0.327 69 S CA 0.000 nan 58.200 nan 0.000 1.107 69 S CB 0.000 nan 63.200 nan 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517