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_F DATA FIRST_RESID 7 DATA SEQUENCE LQDPFLNALR RERVPVSIYL VNGIKLQGQI ESFDQFVILL KNTVSQMVYK DATA SEQUENCE HAISTVVPSR PVSHHS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.898 176.870 0.046 0.000 1.165 7 L CA 0.000 54.862 54.840 0.037 0.000 0.813 7 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 8 Q N 1.327 121.130 119.800 0.005 0.000 2.045 8 Q HA -0.277 4.003 4.340 -0.100 0.000 0.206 8 Q C 1.273 177.279 176.000 0.011 0.000 0.991 8 Q CA 2.865 58.660 55.803 -0.013 0.000 0.851 8 Q CB 0.095 28.814 28.738 -0.033 0.000 0.911 8 Q HN 0.416 nan 8.270 nan 0.000 0.418 9 D N -0.269 120.174 120.400 0.072 0.000 2.123 9 D HA -0.127 4.453 4.640 -0.100 0.000 0.196 9 D C -1.014 175.387 176.300 0.168 0.000 0.992 9 D CA 1.558 55.660 54.000 0.170 0.000 0.833 9 D CB -0.780 40.144 40.800 0.206 0.000 0.954 9 D HN 0.377 nan 8.370 nan 0.000 0.455 10 P HA -0.073 nan 4.420 nan 0.000 0.217 10 P C 1.214 178.597 177.300 0.137 0.000 1.151 10 P CA 0.671 63.858 63.100 0.145 0.000 0.828 10 P CB -0.018 31.773 31.700 0.150 0.000 0.788 11 F N 0.166 120.102 119.950 -0.024 0.000 2.075 11 F HA -0.145 4.323 4.527 -0.099 0.000 0.297 11 F C 1.969 177.695 175.800 -0.124 0.000 1.113 11 F CA 1.521 59.464 58.000 -0.095 0.000 1.218 11 F CB -0.670 38.224 39.000 -0.176 0.000 0.984 11 F HN -0.278 nan 8.300 nan 0.000 0.472 12 L N -0.132 121.042 121.223 -0.082 0.000 2.109 12 L HA -0.209 4.071 4.340 -0.100 0.000 0.207 12 L C 2.278 179.070 176.870 -0.131 0.000 1.086 12 L CA 0.920 55.571 54.840 -0.315 0.000 0.760 12 L CB -0.881 40.603 42.059 -0.958 0.000 0.910 12 L HN 0.194 nan 8.230 nan 0.000 0.437 13 N N 0.493 119.232 118.700 0.065 0.000 2.104 13 N HA -0.179 4.501 4.740 -0.100 0.000 0.190 13 N C 1.902 177.454 175.510 0.069 0.000 1.024 13 N CA 1.643 54.822 53.050 0.215 0.000 0.853 13 N CB -0.070 38.549 38.487 0.219 0.000 1.008 13 N HN 0.321 nan 8.380 nan 0.000 0.424 14 A N 1.585 124.401 122.820 -0.005 0.000 1.883 14 A HA -0.090 4.170 4.320 -0.100 0.000 0.217 14 A C 2.424 179.956 177.584 -0.087 0.000 1.186 14 A CA 1.012 53.024 52.037 -0.041 0.000 0.624 14 A CB -0.802 18.172 19.000 -0.042 0.000 0.822 14 A HN 0.220 nan 8.150 nan 0.000 0.444 15 L N -1.230 119.889 121.223 -0.173 0.000 2.083 15 L HA -0.169 4.111 4.340 -0.100 0.000 0.209 15 L C 2.822 179.655 176.870 -0.062 0.000 1.083 15 L CA 1.672 56.416 54.840 -0.160 0.000 0.752 15 L CB -0.484 41.436 42.059 -0.231 0.000 0.899 15 L HN 0.455 nan 8.230 nan 0.000 0.433 16 R N 0.385 120.879 120.500 -0.011 0.000 2.057 16 R HA -0.154 4.126 4.340 -0.100 0.000 0.229 16 R C 2.522 178.834 176.300 0.021 0.000 1.136 16 R CA 1.307 57.432 56.100 0.041 0.000 0.952 16 R CB -0.151 30.233 30.300 0.139 0.000 0.848 16 R HN 0.190 nan 8.270 nan 0.000 0.430 17 R N 0.332 120.844 120.500 0.020 0.000 2.091 17 R HA -0.120 4.159 4.340 -0.100 0.000 0.238 17 R C 1.150 177.444 176.300 -0.009 0.000 1.136 17 R CA 1.691 57.794 56.100 0.006 0.000 0.959 17 R CB 0.040 30.343 30.300 0.005 0.000 0.856 17 R HN 0.207 nan 8.270 nan 0.000 0.437 18 E N 0.508 120.697 120.200 -0.019 0.000 2.489 18 E HA -0.009 4.281 4.350 -0.100 0.000 0.193 18 E C -0.079 176.509 176.600 -0.022 0.000 1.057 18 E CA 0.049 56.435 56.400 -0.023 0.000 0.866 18 E CB 0.095 29.777 29.700 -0.030 0.000 0.916 18 E HN 0.257 nan 8.360 nan 0.000 0.500 19 R N 0.122 120.612 120.500 -0.018 0.000 3.405 19 R HA -0.157 4.122 4.340 -0.100 0.000 0.258 19 R C 0.131 176.419 176.300 -0.021 0.000 1.030 19 R CA 0.333 56.424 56.100 -0.016 0.000 0.691 19 R CB -2.297 27.996 30.300 -0.011 0.000 1.093 19 R HN -0.000 nan 8.270 nan 0.000 0.448 20 V N 1.464 121.359 119.914 -0.031 0.000 2.508 20 V HA 0.210 4.269 4.120 -0.100 0.000 0.281 20 V C -1.677 174.400 176.094 -0.029 0.000 1.041 20 V CA -1.843 60.438 62.300 -0.033 0.000 1.016 20 V CB 0.994 32.787 31.823 -0.050 0.000 0.984 20 V HN 0.077 nan 8.190 nan 0.000 0.478 21 P HA 0.204 nan 4.420 nan 0.000 0.268 21 P C -0.879 176.410 177.300 -0.019 0.000 1.204 21 P CA 0.371 63.460 63.100 -0.019 0.000 0.768 21 P CB 0.700 32.392 31.700 -0.013 0.000 0.842 22 V N 0.180 120.079 119.914 -0.025 0.000 3.102 22 V HA 0.760 4.820 4.120 -0.100 0.000 0.312 22 V C -0.649 175.418 176.094 -0.044 0.000 1.135 22 V CA -0.785 61.504 62.300 -0.019 0.000 1.022 22 V CB 2.394 34.209 31.823 -0.014 0.000 1.056 22 V HN 0.299 nan 8.190 nan 0.000 0.436 23 S N 2.157 117.828 115.700 -0.048 0.000 2.478 23 S HA 0.737 5.146 4.470 -0.100 0.000 0.312 23 S C -0.572 173.933 174.600 -0.159 0.000 1.094 23 S CA -0.379 57.722 58.200 -0.166 0.000 1.081 23 S CB 0.926 64.004 63.200 -0.204 0.000 1.007 23 S HN 0.667 nan 8.310 nan 0.000 0.475 24 I N 3.731 124.170 120.570 -0.218 0.000 2.355 24 I HA 0.354 4.464 4.170 -0.100 0.000 0.288 24 I C -1.195 174.810 176.117 -0.186 0.000 0.999 24 I CA -0.618 60.619 61.300 -0.106 0.000 1.163 24 I CB 0.961 38.927 38.000 -0.056 0.000 1.316 24 I HN 0.567 nan 8.210 nan 0.000 0.454 25 Y N 6.119 126.423 120.300 0.007 0.000 2.323 25 Y HA 0.495 4.982 4.550 -0.104 0.000 0.331 25 Y C 0.274 176.180 175.900 0.010 0.000 1.092 25 Y CA -0.494 57.610 58.100 0.008 0.000 1.150 25 Y CB 1.215 39.678 38.460 0.005 0.000 1.200 25 Y HN 0.340 nan 8.280 nan 0.000 0.472 26 L N 2.500 123.817 121.223 0.156 0.000 2.431 26 L HA 0.272 4.552 4.340 -0.100 0.000 0.260 26 L C 1.306 178.238 176.870 0.104 0.000 1.098 26 L CA -0.836 54.067 54.840 0.104 0.000 0.800 26 L CB 0.741 42.844 42.059 0.075 0.000 1.210 26 L HN 0.600 nan 8.230 nan 0.000 0.465 27 V N -1.896 118.067 119.914 0.083 0.000 3.305 27 V HA -0.121 3.939 4.120 -0.100 0.000 0.269 27 V C 1.232 177.360 176.094 0.056 0.000 1.157 27 V CA 1.450 63.790 62.300 0.066 0.000 1.157 27 V CB -1.397 30.465 31.823 0.064 0.000 0.772 27 V HN 0.993 nan 8.190 nan 0.000 0.498 28 N N 0.503 119.240 118.700 0.062 0.000 2.299 28 N HA 0.367 5.047 4.740 -0.100 0.000 0.187 28 N C 1.411 176.956 175.510 0.058 0.000 1.099 28 N CA 0.816 53.897 53.050 0.051 0.000 0.867 28 N CB 0.715 39.230 38.487 0.047 0.000 0.974 28 N HN 0.664 nan 8.380 nan 0.000 0.477 29 G N -0.011 108.839 108.800 0.083 0.000 2.232 29 G HA2 -0.231 3.669 3.960 -0.100 0.000 0.226 29 G HA3 -0.231 3.669 3.960 -0.100 0.000 0.226 29 G C -0.074 174.920 174.900 0.158 0.000 0.996 29 G CA -0.095 45.069 45.100 0.107 0.000 0.626 29 G HN 0.300 nan 8.290 nan 0.000 0.509 30 I N 1.508 122.144 120.570 0.110 0.000 2.710 30 I HA 0.193 4.303 4.170 -0.100 0.000 0.286 30 I C 0.771 176.920 176.117 0.053 0.000 1.181 30 I CA 0.498 61.844 61.300 0.077 0.000 1.430 30 I CB 0.996 39.021 38.000 0.042 0.000 1.367 30 I HN 0.154 nan 8.210 nan 0.000 0.577 31 K N 7.409 127.789 120.400 -0.033 0.000 2.265 31 K HA 0.558 4.818 4.320 -0.100 0.000 0.267 31 K C -1.273 175.203 176.600 -0.207 0.000 0.994 31 K CA -0.577 55.548 56.287 -0.270 0.000 0.860 31 K CB 0.942 33.216 32.500 -0.377 0.000 1.099 31 K HN 0.516 nan 8.250 nan 0.000 0.448 32 L N 3.641 124.729 121.223 -0.225 0.000 2.334 32 L HA 0.449 4.728 4.340 -0.100 0.000 0.275 32 L C -0.234 176.541 176.870 -0.159 0.000 1.036 32 L CA -0.900 53.857 54.840 -0.139 0.000 0.807 32 L CB 1.847 43.852 42.059 -0.091 0.000 1.231 32 L HN 0.665 nan 8.230 nan 0.000 0.438 33 Q N 0.782 120.519 119.800 -0.104 0.000 2.389 33 Q HA 0.794 5.074 4.340 -0.100 0.000 0.277 33 Q C -0.435 175.532 176.000 -0.055 0.000 1.082 33 Q CA -0.727 55.024 55.803 -0.087 0.000 0.810 33 Q CB 3.143 31.836 28.738 -0.076 0.000 1.374 33 Q HN 0.858 nan 8.270 nan 0.000 0.422 34 G N 0.796 109.569 108.800 -0.045 0.000 2.351 34 G HA2 0.087 3.987 3.960 -0.100 0.000 0.279 34 G HA3 0.087 3.987 3.960 -0.100 0.000 0.279 34 G C -1.867 173.018 174.900 -0.026 0.000 1.297 34 G CA -0.809 44.273 45.100 -0.031 0.000 0.886 34 G HN 0.406 nan 8.290 nan 0.000 0.493 35 Q N -0.604 119.185 119.800 -0.018 0.000 2.345 35 Q HA 0.615 4.894 4.340 -0.100 0.000 0.268 35 Q C -0.473 175.525 176.000 -0.003 0.000 1.054 35 Q CA -0.846 54.949 55.803 -0.013 0.000 0.835 35 Q CB 2.866 31.598 28.738 -0.010 0.000 1.339 35 Q HN 0.481 nan 8.270 nan 0.000 0.447 36 I N 2.249 122.820 120.570 0.003 0.000 2.421 36 I HA -0.065 4.045 4.170 -0.100 0.000 0.291 36 I C 1.401 177.550 176.117 0.054 0.000 1.089 36 I CA 0.401 61.720 61.300 0.032 0.000 1.354 36 I CB 0.366 38.385 38.000 0.031 0.000 1.413 36 I HN 0.816 nan 8.210 nan 0.000 0.513 37 E N 3.969 124.198 120.200 0.049 0.000 2.033 37 E HA -0.052 4.238 4.350 -0.100 0.000 0.189 37 E C 0.560 177.192 176.600 0.052 0.000 0.979 37 E CA 0.610 57.032 56.400 0.036 0.000 0.802 37 E CB 0.493 30.203 29.700 0.015 0.000 0.763 37 E HN 0.608 nan 8.360 nan 0.000 0.449 38 S N -2.079 113.671 115.700 0.083 0.000 2.636 38 S HA 0.548 4.957 4.470 -0.100 0.000 0.268 38 S C -1.955 172.753 174.600 0.179 0.000 1.159 38 S CA -0.613 57.621 58.200 0.056 0.000 0.815 38 S CB 0.919 64.093 63.200 -0.044 0.000 1.130 38 S HN 0.256 nan 8.310 nan 0.000 0.471 39 F N 0.594 120.527 119.950 -0.028 0.000 2.725 39 F HA 0.771 5.236 4.527 -0.102 0.000 0.309 39 F C -1.171 174.608 175.800 -0.036 0.000 1.132 39 F CA -0.862 57.119 58.000 -0.031 0.000 0.957 39 F CB 0.576 39.564 39.000 -0.020 0.000 1.286 39 F HN 0.616 nan 8.300 nan 0.000 0.440 40 D N -0.188 120.265 120.400 0.089 0.000 2.904 40 D HA 0.211 4.790 4.640 -0.100 0.000 0.290 40 D C 0.596 176.914 176.300 0.031 0.000 1.180 40 D CA -0.375 53.608 54.000 -0.028 0.000 1.065 40 D CB 0.473 41.235 40.800 -0.063 0.000 1.386 40 D HN 0.729 nan 8.370 nan 0.000 0.599 41 Q N -1.212 118.491 119.800 -0.160 0.000 2.152 41 Q HA -0.115 4.165 4.340 -0.100 0.000 0.206 41 Q C 0.881 176.610 176.000 -0.452 0.000 0.985 41 Q CA 1.705 57.263 55.803 -0.408 0.000 0.863 41 Q CB -0.122 28.140 28.738 -0.794 0.000 0.904 41 Q HN 0.584 nan 8.270 nan 0.000 0.422 42 F N -1.336 118.679 119.950 0.107 0.000 2.752 42 F HA 0.182 4.658 4.527 -0.086 0.000 0.310 42 F C 0.421 176.263 175.800 0.070 0.000 1.097 42 F CA -0.690 57.386 58.000 0.127 0.000 1.238 42 F CB 1.290 40.402 39.000 0.187 0.000 1.061 42 F HN -0.076 nan 8.300 nan 0.000 0.591 43 V N -1.292 118.713 119.914 0.151 0.000 3.160 43 V HA 0.649 4.709 4.120 -0.100 0.000 0.310 43 V C -0.950 175.172 176.094 0.046 0.000 1.181 43 V CA -1.230 61.065 62.300 -0.009 0.000 1.047 43 V CB 2.804 34.508 31.823 -0.199 0.000 1.068 43 V HN 0.004 nan 8.190 nan 0.000 0.441 44 I N 2.112 122.682 120.570 -0.001 0.000 2.466 44 I HA 0.436 4.545 4.170 -0.100 0.000 0.289 44 I C -0.792 175.328 176.117 0.005 0.000 1.026 44 I CA -0.565 60.768 61.300 0.056 0.000 1.078 44 I CB 2.041 40.056 38.000 0.025 0.000 1.249 44 I HN 0.488 nan 8.210 nan 0.000 0.429 45 L N 6.602 127.844 121.223 0.032 0.000 2.260 45 L HA 0.388 4.667 4.340 -0.100 0.000 0.289 45 L C -0.631 176.244 176.870 0.008 0.000 1.057 45 L CA -0.543 54.297 54.840 -0.000 0.000 0.811 45 L CB 1.125 43.183 42.059 -0.001 0.000 1.184 45 L HN 0.380 nan 8.230 nan 0.000 0.429 46 L N 4.800 126.016 121.223 -0.011 0.000 2.296 46 L HA 0.470 4.750 4.340 -0.100 0.000 0.286 46 L C -0.301 176.561 176.870 -0.014 0.000 1.023 46 L CA -0.294 54.539 54.840 -0.012 0.000 0.812 46 L CB 1.336 43.381 42.059 -0.023 0.000 1.223 46 L HN 0.361 nan 8.230 nan 0.000 0.421 47 K N 4.052 124.445 120.400 -0.011 0.000 2.164 47 K HA 0.602 4.861 4.320 -0.100 0.000 0.258 47 K C -0.743 175.848 176.600 -0.014 0.000 0.951 47 K CA -0.226 56.055 56.287 -0.011 0.000 0.844 47 K CB 1.298 33.794 32.500 -0.007 0.000 1.099 47 K HN 0.830 nan 8.250 nan 0.000 0.435 48 N N -0.073 118.619 118.700 -0.014 0.000 3.313 48 N HA 0.009 4.689 4.740 -0.100 0.000 0.257 48 N C 0.305 175.808 175.510 -0.011 0.000 1.427 48 N CA -0.004 53.037 53.050 -0.014 0.000 0.967 48 N CB 0.449 38.925 38.487 -0.018 0.000 3.255 48 N HN 0.440 nan 8.380 nan 0.000 0.507 49 T N -0.007 114.540 114.554 -0.011 0.000 2.652 49 T HA -0.013 4.276 4.350 -0.100 0.000 0.267 49 T C 0.650 175.345 174.700 -0.008 0.000 1.039 49 T CA 1.901 63.996 62.100 -0.008 0.000 1.153 49 T CB -0.243 68.621 68.868 -0.007 0.000 0.863 49 T HN 0.287 nan 8.240 nan 0.000 0.428 50 V N -1.477 118.432 119.914 -0.009 0.000 3.113 50 V HA 0.739 4.799 4.120 -0.100 0.000 0.316 50 V C -0.318 175.769 176.094 -0.011 0.000 1.125 50 V CA -1.129 61.166 62.300 -0.008 0.000 1.026 50 V CB 1.902 33.721 31.823 -0.007 0.000 1.080 50 V HN 0.057 nan 8.190 nan 0.000 0.444 51 S N 2.450 118.143 115.700 -0.011 0.000 2.465 51 S HA 0.418 4.827 4.470 -0.100 0.000 0.279 51 S C -0.203 174.387 174.600 -0.017 0.000 1.201 51 S CA -0.519 57.672 58.200 -0.014 0.000 1.053 51 S CB 0.256 63.448 63.200 -0.014 0.000 0.953 51 S HN 0.925 nan 8.310 nan 0.000 0.488 52 Q N 2.940 122.727 119.800 -0.022 0.000 2.309 52 Q HA 0.614 4.894 4.340 -0.100 0.000 0.264 52 Q C -0.830 175.143 176.000 -0.046 0.000 1.008 52 Q CA -0.816 54.970 55.803 -0.027 0.000 0.853 52 Q CB 1.352 30.077 28.738 -0.021 0.000 1.314 52 Q HN 0.613 nan 8.270 nan 0.000 0.448 53 M N 3.679 123.237 119.600 -0.069 0.000 2.077 53 M HA 0.322 4.742 4.480 -0.100 0.000 0.348 53 M C -1.635 174.556 176.300 -0.181 0.000 1.252 53 M CA -0.686 54.533 55.300 -0.134 0.000 1.096 53 M CB 0.964 33.458 32.600 -0.177 0.000 1.568 53 M HN 0.603 nan 8.290 nan 0.000 0.456 54 V N 6.086 125.900 119.914 -0.167 0.000 2.394 54 V HA 0.273 4.332 4.120 -0.100 0.000 0.282 54 V C -0.818 175.143 176.094 -0.223 0.000 1.031 54 V CA -0.664 61.554 62.300 -0.137 0.000 0.881 54 V CB 0.884 32.671 31.823 -0.060 0.000 0.982 54 V HN 0.625 nan 8.190 nan 0.000 0.451 55 Y N 3.685 123.892 120.300 -0.154 0.000 2.402 55 Y HA 0.183 4.689 4.550 -0.074 0.000 0.333 55 Y C 1.586 177.284 175.900 -0.337 0.000 1.076 55 Y CA -0.132 57.762 58.100 -0.344 0.000 1.299 55 Y CB 0.853 38.823 38.460 -0.817 0.000 1.197 55 Y HN 0.593 nan 8.280 nan 0.000 0.517 56 K N 1.618 122.002 120.400 -0.027 0.000 2.152 56 K HA -0.225 4.035 4.320 -0.100 0.000 0.206 56 K C 1.832 178.460 176.600 0.047 0.000 1.048 56 K CA 1.654 57.959 56.287 0.031 0.000 0.933 56 K CB -0.208 32.357 32.500 0.108 0.000 0.721 56 K HN 0.851 nan 8.250 nan 0.000 0.447 57 H N -0.979 118.202 119.070 0.184 0.000 2.489 57 H HA 0.040 4.574 4.556 -0.038 0.000 0.293 57 H C 1.441 176.819 175.328 0.084 0.000 1.066 57 H CA 1.023 57.136 56.048 0.110 0.000 1.305 57 H CB 0.028 29.827 29.762 0.062 0.000 1.386 57 H HN 0.148 nan 8.280 nan 0.000 0.551 58 A N 1.350 124.227 122.820 0.094 0.000 2.308 58 A HA 0.294 4.554 4.320 -0.100 0.000 0.217 58 A C 0.965 178.600 177.584 0.085 0.000 1.216 58 A CA -0.425 51.699 52.037 0.144 0.000 0.864 58 A CB -0.014 19.066 19.000 0.133 0.000 0.902 58 A HN 0.244 nan 8.150 nan 0.000 0.499 59 I N 0.607 121.215 120.570 0.063 0.000 2.396 59 I HA 0.158 4.267 4.170 -0.100 0.000 0.292 59 I C 1.517 177.672 176.117 0.063 0.000 0.999 59 I CA 0.008 61.343 61.300 0.058 0.000 1.310 59 I CB 2.001 40.023 38.000 0.036 0.000 1.404 59 I HN 0.313 nan 8.210 nan 0.000 0.496 60 S N 2.507 118.253 115.700 0.075 0.000 2.566 60 S HA 0.148 4.558 4.470 -0.100 0.000 0.234 60 S C 0.658 175.282 174.600 0.039 0.000 1.075 60 S CA 0.346 58.577 58.200 0.052 0.000 0.926 60 S CB 0.332 63.561 63.200 0.048 0.000 0.811 60 S HN 0.743 nan 8.310 nan 0.000 0.518 61 T N -0.671 113.937 114.554 0.090 0.000 2.900 61 T HA 0.730 5.020 4.350 -0.100 0.000 0.303 61 T C -1.369 173.410 174.700 0.132 0.000 1.142 61 T CA -0.745 61.404 62.100 0.080 0.000 1.007 61 T CB 1.903 70.812 68.868 0.069 0.000 1.156 61 T HN 0.123 nan 8.240 nan 0.000 0.490 62 V N 2.194 122.159 119.914 0.085 0.000 2.376 62 V HA 0.555 4.614 4.120 -0.100 0.000 0.287 62 V C -0.575 175.626 176.094 0.178 0.000 1.015 62 V CA -0.721 61.653 62.300 0.124 0.000 0.834 62 V CB 1.524 33.424 31.823 0.128 0.000 1.001 62 V HN 0.900 nan 8.190 nan 0.000 0.428 63 V N 7.452 127.476 119.914 0.183 0.000 2.350 63 V HA 0.389 4.449 4.120 -0.100 0.000 0.285 63 V C -2.323 173.851 176.094 0.133 0.000 1.014 63 V CA -2.036 60.374 62.300 0.183 0.000 0.831 63 V CB 1.697 33.658 31.823 0.231 0.000 1.000 63 V HN 0.678 nan 8.190 nan 0.000 0.433 64 P HA 0.086 nan 4.420 nan 0.000 0.269 64 P C 0.877 178.208 177.300 0.051 0.000 1.209 64 P CA 0.038 63.168 63.100 0.049 0.000 0.776 64 P CB 0.645 32.358 31.700 0.022 0.000 0.876 65 S N 2.115 117.831 115.700 0.026 0.000 2.527 65 S HA 0.017 4.426 4.470 -0.100 0.000 0.222 65 S C 0.604 175.221 174.600 0.027 0.000 0.985 65 S CA 0.001 58.218 58.200 0.027 0.000 0.921 65 S CB -0.422 62.785 63.200 0.012 0.000 0.772 65 S HN 0.604 nan 8.310 nan 0.000 0.529 66 R N -0.775 119.740 120.500 0.025 0.000 2.716 66 R HA 0.602 4.882 4.340 -0.100 0.000 0.271 66 R C -3.665 172.656 176.300 0.036 0.000 1.028 66 R CA -2.008 54.108 56.100 0.027 0.000 0.883 66 R CB -0.458 29.852 30.300 0.016 0.000 1.250 66 R HN -0.100 nan 8.270 nan 0.000 0.465 67 P HA 0.053 nan 4.420 nan 0.000 0.266 67 P C -1.000 176.335 177.300 0.057 0.000 1.195 67 P CA -0.305 62.834 63.100 0.064 0.000 0.768 67 P CB 0.650 32.381 31.700 0.052 0.000 0.838 68 V N 2.429 122.402 119.914 0.099 0.000 2.419 68 V HA 0.226 4.286 4.120 -0.100 0.000 0.287 68 V C 0.272 176.436 176.094 0.116 0.000 1.017 68 V CA -0.649 61.701 62.300 0.083 0.000 0.844 68 V CB 1.210 33.039 31.823 0.010 0.000 1.011 68 V HN 0.640 nan 8.190 nan 0.000 0.429 69 S N 2.770 118.498 115.700 0.047 0.000 2.614 69 S HA 0.511 4.921 4.470 -0.100 0.000 0.265 69 S C -0.104 174.533 174.600 0.062 0.000 1.303 69 S CA -0.268 57.933 58.200 0.001 0.000 1.000 69 S CB 0.099 63.383 63.200 0.140 0.000 0.935 69 S HN 0.981 nan 8.310 nan 0.000 0.551 70 H N -0.229 118.689 119.070 -0.253 0.000 3.074 70 H HA -0.142 4.354 4.556 -0.101 0.000 0.321 70 H C -0.653 174.650 175.328 -0.042 0.000 0.981 70 H CA 0.832 56.792 56.048 -0.147 0.000 1.019 70 H CB -1.956 27.772 29.762 -0.056 0.000 1.593 70 H HN 0.811 nan 8.280 nan 0.000 0.355 71 H N 1.237 120.359 119.070 0.088 0.000 2.553 71 H HA 0.623 5.119 4.556 -0.099 0.000 0.222 71 H C 0.964 176.355 175.328 0.104 0.000 1.779 71 H CA 0.261 56.377 56.048 0.113 0.000 1.241 71 H CB 0.429 30.308 29.762 0.194 0.000 1.647 71 H HN 0.827 nan 8.280 nan 0.000 0.523 72 S N 0.000 115.815 115.700 0.191 0.000 2.498 72 S HA 0.000 4.410 4.470 -0.100 0.000 0.327 72 S CA 0.000 nan 58.200 nan 0.000 1.107 72 S CB 0.000 nan 63.200 nan 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517