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 1kq1_1_A DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.468 175.510 -0.069 0.000 1.280 6 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 6 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 7 I N 1.523 122.054 120.570 -0.066 0.000 2.118 7 I HA -0.321 3.849 4.170 0.000 0.000 0.241 7 I C 2.371 178.406 176.117 -0.136 0.000 1.070 7 I CA 1.447 62.694 61.300 -0.089 0.000 1.327 7 I CB -0.166 37.797 38.000 -0.061 0.000 1.034 7 I HN 0.740 nan 8.210 nan 0.000 0.405 8 Q N 0.809 120.539 119.800 -0.116 0.000 2.079 8 Q HA -0.244 4.096 4.340 0.000 0.000 0.200 8 Q C 1.707 177.561 176.000 -0.244 0.000 0.974 8 Q CA 1.939 57.644 55.803 -0.164 0.000 0.840 8 Q CB 0.024 28.713 28.738 -0.083 0.000 0.898 8 Q HN 0.448 nan 8.270 nan 0.000 0.430 9 D N 0.388 120.690 120.400 -0.163 0.000 2.144 9 D HA -0.152 4.488 4.640 0.000 0.000 0.199 9 D C 1.747 177.937 176.300 -0.184 0.000 0.984 9 D CA 1.336 55.252 54.000 -0.140 0.000 0.834 9 D CB -0.075 40.700 40.800 -0.043 0.000 0.955 9 D HN 0.195 nan 8.370 nan 0.000 0.465 10 K N 0.939 121.231 120.400 -0.181 0.000 2.062 10 K HA 0.021 4.341 4.320 0.000 0.000 0.205 10 K C 1.874 178.275 176.600 -0.332 0.000 1.051 10 K CA 1.311 57.483 56.287 -0.190 0.000 0.941 10 K CB -0.243 32.171 32.500 -0.144 0.000 0.719 10 K HN -0.003 nan 8.250 nan 0.000 0.440 11 A N 0.913 123.462 122.820 -0.451 0.000 1.877 11 A HA -0.091 4.229 4.320 0.000 0.000 0.216 11 A C 2.195 179.076 177.584 -1.173 0.000 1.186 11 A CA 1.559 53.113 52.037 -0.805 0.000 0.620 11 A CB -0.751 17.783 19.000 -0.775 0.000 0.822 11 A HN 0.335 nan 8.150 nan 0.000 0.443 12 L N -0.819 119.857 121.223 -0.912 0.000 2.093 12 L HA -0.188 4.152 4.340 0.000 0.000 0.208 12 L C 2.664 179.160 176.870 -0.624 0.000 1.085 12 L CA 1.693 55.980 54.840 -0.922 0.000 0.755 12 L CB -0.415 40.852 42.059 -1.320 0.000 0.904 12 L HN 0.621 nan 8.230 nan 0.000 0.435 13 E N 0.281 120.253 120.200 -0.380 0.000 2.077 13 E HA -0.239 4.111 4.350 0.000 0.000 0.193 13 E C 1.846 178.414 176.600 -0.053 0.000 0.989 13 E CA 1.305 57.706 56.400 0.002 0.000 0.800 13 E CB 0.137 29.855 29.700 0.029 0.000 0.746 13 E HN 0.458 nan 8.360 nan 0.000 0.452 14 N N -0.063 118.519 118.700 -0.197 0.000 2.142 14 N HA -0.119 4.622 4.740 0.000 0.000 0.186 14 N C 1.618 177.118 175.510 -0.017 0.000 1.023 14 N CA 0.903 53.871 53.050 -0.136 0.000 0.852 14 N CB -0.435 37.926 38.487 -0.209 0.000 0.998 14 N HN 0.177 nan 8.380 nan 0.000 0.424 15 F N 1.811 121.699 119.950 -0.104 0.000 2.126 15 F HA -0.086 4.441 4.527 0.000 0.000 0.299 15 F C 2.362 178.145 175.800 -0.029 0.000 1.096 15 F CA 0.786 58.734 58.000 -0.087 0.000 1.255 15 F CB -0.840 38.067 39.000 -0.154 0.000 0.997 15 F HN 0.071 nan 8.300 nan 0.000 0.479 16 K N 0.337 120.855 120.400 0.197 0.000 2.025 16 K HA -0.101 4.219 4.320 0.000 0.000 0.207 16 K C 2.285 178.956 176.600 0.119 0.000 1.049 16 K CA 1.237 57.630 56.287 0.177 0.000 0.933 16 K CB -0.298 32.357 32.500 0.258 0.000 0.714 16 K HN 0.145 nan 8.250 nan 0.000 0.438 17 A N 1.330 124.208 122.820 0.096 0.000 1.902 17 A HA -0.166 4.154 4.320 0.000 0.000 0.217 17 A C 1.476 179.093 177.584 0.056 0.000 1.181 17 A CA 1.892 53.966 52.037 0.062 0.000 0.623 17 A CB -0.631 18.394 19.000 0.041 0.000 0.818 17 A HN 0.572 nan 8.150 nan 0.000 0.443 18 N N -0.787 117.954 118.700 0.068 0.000 2.336 18 N HA 0.109 4.849 4.740 0.000 0.000 0.189 18 N C -0.396 175.150 175.510 0.060 0.000 1.113 18 N CA 0.231 53.318 53.050 0.061 0.000 0.858 18 N CB 0.086 38.614 38.487 0.069 0.000 0.970 18 N HN 0.470 nan 8.380 nan 0.000 0.471 19 Q N 0.072 119.914 119.800 0.070 0.000 2.457 19 Q HA -0.155 4.185 4.340 0.000 0.000 0.283 19 Q C -0.894 175.127 176.000 0.034 0.000 1.234 19 Q CA 0.319 56.154 55.803 0.052 0.000 0.877 19 Q CB -1.994 26.766 28.738 0.037 0.000 1.250 19 Q HN 0.313 nan 8.270 nan 0.000 0.481 20 T N 0.917 115.500 114.554 0.048 0.000 2.928 20 T HA 0.104 4.454 4.350 0.000 0.000 0.305 20 T C 0.308 174.956 174.700 -0.088 0.000 1.035 20 T CA -0.068 62.031 62.100 -0.001 0.000 1.145 20 T CB 0.836 69.731 68.868 0.045 0.000 0.963 20 T HN 0.170 nan 8.240 nan 0.000 0.545 21 E N 2.229 122.379 120.200 -0.084 0.000 2.257 21 E HA 0.403 4.753 4.350 0.000 0.000 0.278 21 E C -0.753 175.745 176.600 -0.170 0.000 1.049 21 E CA -0.270 56.071 56.400 -0.098 0.000 0.876 21 E CB 0.613 30.277 29.700 -0.059 0.000 1.035 21 E HN 0.393 nan 8.360 nan 0.000 0.419 22 V N 3.727 123.519 119.914 -0.203 0.000 2.962 22 V HA 0.586 4.706 4.120 0.000 0.000 0.313 22 V C -0.925 175.075 176.094 -0.156 0.000 1.099 22 V CA -0.444 61.705 62.300 -0.252 0.000 0.971 22 V CB 2.599 34.145 31.823 -0.463 0.000 1.028 22 V HN 0.729 nan 8.190 nan 0.000 0.430 23 T N 4.964 119.450 114.554 -0.114 0.000 2.771 23 T HA 0.537 4.887 4.350 0.000 0.000 0.281 23 T C -0.540 174.061 174.700 -0.166 0.000 0.982 23 T CA -0.194 61.811 62.100 -0.158 0.000 0.978 23 T CB 1.259 70.047 68.868 -0.133 0.000 0.930 23 T HN 0.570 nan 8.240 nan 0.000 0.447 24 V N 4.894 124.627 119.914 -0.302 0.000 2.383 24 V HA 0.436 4.556 4.120 0.000 0.000 0.275 24 V C -0.479 175.250 176.094 -0.608 0.000 1.036 24 V CA -0.623 61.421 62.300 -0.426 0.000 0.889 24 V CB 0.353 31.857 31.823 -0.532 0.000 0.985 24 V HN 0.754 nan 8.190 nan 0.000 0.459 25 F N 4.429 124.129 119.950 -0.416 0.000 2.421 25 F HA 0.623 5.150 4.527 0.000 0.000 0.337 25 F C 0.137 175.708 175.800 -0.382 0.000 1.105 25 F CA -0.299 57.546 58.000 -0.258 0.000 1.049 25 F CB 1.244 40.176 39.000 -0.113 0.000 1.139 25 F HN 0.312 nan 8.300 nan 0.000 0.479 26 F N 2.044 122.063 119.950 0.115 0.000 2.410 26 F HA 0.324 4.851 4.527 0.000 0.000 0.324 26 F C 1.310 177.144 175.800 0.057 0.000 1.093 26 F CA -0.661 57.370 58.000 0.053 0.000 1.028 26 F CB 0.525 39.541 39.000 0.027 0.000 1.309 26 F HN 0.309 nan 8.300 nan 0.000 0.499 27 L N 1.028 122.391 121.223 0.233 0.000 2.127 27 L HA -0.225 4.115 4.340 0.000 0.000 0.211 27 L C 1.936 178.846 176.870 0.067 0.000 1.089 27 L CA 1.293 56.203 54.840 0.115 0.000 0.757 27 L CB -0.546 41.565 42.059 0.087 0.000 0.899 27 L HN 0.674 nan 8.230 nan 0.000 0.434 28 N N 0.138 118.847 118.700 0.015 0.000 2.398 28 N HA -0.021 4.719 4.740 0.000 0.000 0.188 28 N C 1.243 176.744 175.510 -0.015 0.000 1.122 28 N CA 0.969 53.953 53.050 -0.110 0.000 0.866 28 N CB 0.491 38.746 38.487 -0.387 0.000 0.970 28 N HN 0.309 nan 8.380 nan 0.000 0.462 29 G N -0.801 108.098 108.800 0.164 0.000 2.195 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 29 G C -0.172 175.025 174.900 0.494 0.000 0.984 29 G CA -0.082 45.205 45.100 0.312 0.000 0.633 29 G HN 0.233 nan 8.290 nan 0.000 0.525 30 F N 1.806 121.887 119.950 0.217 0.000 2.485 30 F HA 0.567 5.094 4.527 0.000 0.000 0.327 30 F C 1.062 176.978 175.800 0.193 0.000 1.203 30 F CA -0.379 57.711 58.000 0.151 0.000 1.295 30 F CB 0.627 39.645 39.000 0.029 0.000 1.191 30 F HN 0.569 nan 8.300 nan 0.000 0.588 31 Q N 1.466 121.356 119.800 0.150 0.000 2.416 31 Q HA 0.701 5.041 4.340 0.000 0.000 0.281 31 Q C -1.724 174.209 176.000 -0.112 0.000 1.067 31 Q CA -1.036 54.621 55.803 -0.243 0.000 0.809 31 Q CB 3.340 31.532 28.738 -0.909 0.000 1.418 31 Q HN 0.765 nan 8.270 nan 0.000 0.411 32 M N 1.882 121.371 119.600 -0.185 0.000 2.277 32 M HA 0.430 4.911 4.480 0.000 0.000 0.282 32 M C -2.081 174.098 176.300 -0.202 0.000 1.074 32 M CA -0.475 54.741 55.300 -0.140 0.000 0.954 32 M CB 2.471 35.042 32.600 -0.049 0.000 1.672 32 M HN 0.790 nan 8.290 nan 0.000 0.471 33 K N 3.327 123.629 120.400 -0.164 0.000 2.185 33 K HA 0.857 5.177 4.320 0.000 0.000 0.269 33 K C -0.560 175.982 176.600 -0.097 0.000 0.987 33 K CA -0.205 56.001 56.287 -0.134 0.000 0.865 33 K CB 1.607 34.042 32.500 -0.108 0.000 1.090 33 K HN 0.890 nan 8.250 nan 0.000 0.450 34 G N 1.156 109.905 108.800 -0.085 0.000 2.435 34 G HA2 0.279 4.239 3.960 0.000 0.000 0.296 34 G HA3 0.279 4.239 3.960 0.000 0.000 0.296 34 G C -1.956 172.917 174.900 -0.046 0.000 1.240 34 G CA -0.489 44.583 45.100 -0.047 0.000 0.872 34 G HN 0.509 nan 8.290 nan 0.000 0.480 35 V N 0.731 120.639 119.914 -0.010 0.000 2.495 35 V HA 0.660 4.780 4.120 0.000 0.000 0.298 35 V C -0.324 175.792 176.094 0.035 0.000 1.031 35 V CA -0.964 61.335 62.300 -0.000 0.000 0.871 35 V CB 1.176 33.010 31.823 0.018 0.000 0.988 35 V HN 0.602 nan 8.190 nan 0.000 0.432 36 I N 6.421 127.020 120.570 0.047 0.000 2.436 36 I HA 0.244 4.414 4.170 0.000 0.000 0.289 36 I C 1.142 177.334 176.117 0.125 0.000 1.083 36 I CA 0.276 61.639 61.300 0.105 0.000 1.372 36 I CB 0.971 39.055 38.000 0.141 0.000 1.408 36 I HN 0.757 nan 8.210 nan 0.000 0.516 37 E N 4.975 125.244 120.200 0.115 0.000 2.216 37 E HA 0.089 4.440 4.350 0.000 0.000 0.192 37 E C -0.101 176.561 176.600 0.103 0.000 0.973 37 E CA 0.621 57.078 56.400 0.094 0.000 0.851 37 E CB 0.510 30.249 29.700 0.065 0.000 0.804 37 E HN 0.653 nan 8.360 nan 0.000 0.477 38 E N -1.016 119.263 120.200 0.131 0.000 2.423 38 E HA 0.375 4.725 4.350 0.000 0.000 0.280 38 E C -1.525 175.190 176.600 0.192 0.000 1.030 38 E CA -0.755 55.697 56.400 0.086 0.000 0.812 38 E CB 2.071 31.777 29.700 0.009 0.000 1.313 38 E HN 0.003 nan 8.360 nan 0.000 0.456 39 Y N -0.841 119.478 120.300 0.030 0.000 2.677 39 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 39 Y C -1.735 174.184 175.900 0.031 0.000 1.196 39 Y CA -1.013 57.108 58.100 0.035 0.000 1.059 39 Y CB 1.215 39.696 38.460 0.036 0.000 1.315 39 Y HN 0.589 nan 8.280 nan 0.000 0.455 40 D N -0.244 120.264 120.400 0.179 0.000 2.867 40 D HA 0.220 4.860 4.640 0.000 0.000 0.308 40 D C 0.128 176.527 176.300 0.164 0.000 1.202 40 D CA -0.760 53.300 54.000 0.100 0.000 1.035 40 D CB 1.159 42.006 40.800 0.078 0.000 1.427 40 D HN 0.670 nan 8.370 nan 0.000 0.570 41 K N -1.358 119.066 120.400 0.040 0.000 2.280 41 K HA -0.094 4.226 4.320 0.000 0.000 0.202 41 K C 0.645 177.018 176.600 -0.378 0.000 1.047 41 K CA 1.277 57.427 56.287 -0.229 0.000 0.942 41 K CB -0.117 32.087 32.500 -0.492 0.000 0.739 41 K HN 0.443 nan 8.250 nan 0.000 0.457 42 Y N -0.989 119.389 120.300 0.130 0.000 2.526 42 Y HA 0.131 4.681 4.550 0.001 0.000 0.265 42 Y C 0.481 176.457 175.900 0.127 0.000 1.092 42 Y CA -0.502 57.687 58.100 0.150 0.000 1.277 42 Y CB 1.004 39.570 38.460 0.177 0.000 1.228 42 Y HN -0.124 nan 8.280 nan 0.000 0.507 43 V N -1.653 118.392 119.914 0.218 0.000 3.130 43 V HA 0.898 5.018 4.120 0.000 0.000 0.310 43 V C -0.723 175.448 176.094 0.129 0.000 1.158 43 V CA -1.428 60.917 62.300 0.075 0.000 1.029 43 V CB 1.839 33.609 31.823 -0.088 0.000 1.057 43 V HN -0.110 nan 8.190 nan 0.000 0.436 44 V N -0.999 118.976 119.914 0.103 0.000 2.656 44 V HA 0.850 4.970 4.120 0.000 0.000 0.307 44 V C -0.201 175.962 176.094 0.116 0.000 1.051 44 V CA -0.233 62.167 62.300 0.166 0.000 0.893 44 V CB 1.408 33.353 31.823 0.203 0.000 0.999 44 V HN 1.298 nan 8.190 nan 0.000 0.426 45 S N 4.160 119.938 115.700 0.129 0.000 2.448 45 S HA 0.718 5.189 4.470 0.000 0.000 0.320 45 S C -0.853 173.819 174.600 0.121 0.000 1.071 45 S CA -0.480 57.781 58.200 0.101 0.000 1.113 45 S CB 0.601 63.845 63.200 0.073 0.000 0.972 45 S HN 0.981 nan 8.310 nan 0.000 0.465 46 L N 6.047 127.355 121.223 0.141 0.000 2.313 46 L HA 0.577 4.917 4.340 0.000 0.000 0.283 46 L C -0.363 176.620 176.870 0.189 0.000 1.013 46 L CA -0.333 54.585 54.840 0.131 0.000 0.816 46 L CB 1.485 43.594 42.059 0.084 0.000 1.236 46 L HN 0.633 nan 8.230 nan 0.000 0.419 47 N N 3.243 122.021 118.700 0.129 0.000 2.414 47 N HA 0.318 5.058 4.740 0.000 0.000 0.256 47 N C -1.481 174.104 175.510 0.125 0.000 1.029 47 N CA 0.157 53.289 53.050 0.137 0.000 0.948 47 N CB 1.173 39.705 38.487 0.075 0.000 1.102 47 N HN 0.617 nan 8.380 nan 0.000 0.496 48 S N 2.757 118.576 115.700 0.198 0.000 2.575 48 S HA 0.222 4.693 4.470 0.000 0.000 0.278 48 S C -0.671 174.018 174.600 0.147 0.000 1.139 48 S CA -0.378 57.884 58.200 0.104 0.000 0.954 48 S CB 0.542 63.711 63.200 -0.052 0.000 1.054 48 S HN 0.636 nan 8.310 nan 0.000 0.483 49 Q N 2.471 122.311 119.800 0.066 0.000 2.435 49 Q HA -0.220 4.120 4.340 0.000 0.000 0.312 49 Q C 0.939 176.976 176.000 0.061 0.000 1.333 49 Q CA 1.014 56.849 55.803 0.054 0.000 0.883 49 Q CB -1.852 26.916 28.738 0.050 0.000 1.170 49 Q HN 1.729 nan 8.270 nan 0.000 0.443 50 G N -0.160 108.671 108.800 0.052 0.000 2.168 50 G HA2 -0.376 3.585 3.960 0.000 0.000 0.263 50 G HA3 -0.376 3.585 3.960 0.000 0.000 0.263 50 G C -0.023 174.890 174.900 0.023 0.000 0.977 50 G CA 0.948 46.067 45.100 0.033 0.000 0.659 50 G HN 0.565 nan 8.290 nan 0.000 0.533 51 K N -0.876 119.549 120.400 0.042 0.000 2.477 51 K HA 0.744 5.064 4.320 0.000 0.000 0.255 51 K C -0.802 175.730 176.600 -0.113 0.000 0.952 51 K CA -1.237 55.015 56.287 -0.059 0.000 0.826 51 K CB 1.529 33.950 32.500 -0.131 0.000 1.331 51 K HN -0.030 nan 8.250 nan 0.000 0.437 52 Q N 1.818 121.514 119.800 -0.173 0.000 2.293 52 Q HA 0.296 4.636 4.340 0.000 0.000 0.251 52 Q C -0.966 174.828 176.000 -0.344 0.000 0.930 52 Q CA 0.063 55.795 55.803 -0.119 0.000 0.893 52 Q CB 0.839 29.543 28.738 -0.057 0.000 1.215 52 Q HN 0.492 nan 8.270 nan 0.000 0.425 53 H N 1.885 120.972 119.070 0.027 0.000 2.744 53 H HA 0.298 4.854 4.556 0.000 0.000 0.339 53 H C -1.142 174.201 175.328 0.025 0.000 1.004 53 H CA -0.865 55.205 56.048 0.036 0.000 1.257 53 H CB 1.617 31.422 29.762 0.070 0.000 1.552 53 H HN 0.358 nan 8.280 nan 0.000 0.522 54 L N 5.123 126.392 121.223 0.076 0.000 2.255 54 L HA 0.380 4.720 4.340 0.000 0.000 0.289 54 L C -0.784 176.057 176.870 -0.048 0.000 1.046 54 L CA -0.176 54.658 54.840 -0.010 0.000 0.816 54 L CB -0.031 41.985 42.059 -0.072 0.000 1.197 54 L HN 0.465 nan 8.230 nan 0.000 0.427 55 I N 4.990 125.546 120.570 -0.024 0.000 2.404 55 I HA 0.262 4.433 4.170 0.000 0.000 0.293 55 I C -0.816 175.229 176.117 -0.119 0.000 0.992 55 I CA -0.814 60.497 61.300 0.019 0.000 1.149 55 I CB 1.212 39.299 38.000 0.145 0.000 1.315 55 I HN 0.395 nan 8.210 nan 0.000 0.446 56 Y N 5.162 125.454 120.300 -0.013 0.000 2.377 56 Y HA 0.117 4.667 4.550 0.000 0.000 0.330 56 Y C 1.411 177.223 175.900 -0.147 0.000 1.108 56 Y CA -0.072 57.902 58.100 -0.210 0.000 1.308 56 Y CB 0.749 38.747 38.460 -0.770 0.000 1.216 56 Y HN 0.478 nan 8.280 nan 0.000 0.518 57 K N 1.314 121.772 120.400 0.098 0.000 2.209 57 K HA -0.185 4.136 4.320 0.000 0.000 0.204 57 K C 1.750 178.434 176.600 0.141 0.000 1.048 57 K CA 1.413 57.766 56.287 0.110 0.000 0.940 57 K CB -0.179 32.407 32.500 0.144 0.000 0.729 57 K HN 0.849 nan 8.250 nan 0.000 0.451 58 H N -1.306 117.893 119.070 0.216 0.000 2.518 58 H HA 0.063 4.620 4.556 0.000 0.000 0.289 58 H C 1.375 176.778 175.328 0.126 0.000 1.051 58 H CA 0.824 56.954 56.048 0.137 0.000 1.280 58 H CB 0.084 29.904 29.762 0.096 0.000 1.380 58 H HN 0.130 nan 8.280 nan 0.000 0.566 59 A N 1.373 124.389 122.820 0.327 0.000 2.348 59 A HA 0.291 4.611 4.320 0.000 0.000 0.224 59 A C 0.898 178.616 177.584 0.224 0.000 1.227 59 A CA -0.440 51.798 52.037 0.336 0.000 0.885 59 A CB 0.104 19.351 19.000 0.410 0.000 0.933 59 A HN 0.242 nan 8.150 nan 0.000 0.506 60 I N -0.224 120.380 120.570 0.058 0.000 2.396 60 I HA 0.180 4.350 4.170 0.000 0.000 0.292 60 I C 1.465 177.520 176.117 -0.103 0.000 0.999 60 I CA -0.215 60.992 61.300 -0.154 0.000 1.310 60 I CB 1.899 39.699 38.000 -0.334 0.000 1.404 60 I HN 0.215 nan 8.210 nan 0.000 0.496 61 S N 3.347 118.978 115.700 -0.115 0.000 2.444 61 S HA 0.182 4.652 4.470 0.000 0.000 0.223 61 S C 0.624 175.164 174.600 -0.099 0.000 1.054 61 S CA 0.623 58.790 58.200 -0.055 0.000 0.947 61 S CB 0.382 63.586 63.200 0.007 0.000 0.850 61 S HN 0.758 nan 8.310 nan 0.000 0.527 62 T N 0.626 115.094 114.554 -0.143 0.000 2.894 62 T HA 0.510 4.860 4.350 0.000 0.000 0.309 62 T C -2.094 172.512 174.700 -0.157 0.000 1.208 62 T CA -0.426 61.617 62.100 -0.094 0.000 1.016 62 T CB 1.285 70.123 68.868 -0.050 0.000 1.192 62 T HN 0.193 nan 8.240 nan 0.000 0.491 63 Y N 0.992 121.331 120.300 0.066 0.000 2.328 63 Y HA 0.511 5.061 4.550 0.000 0.000 0.337 63 Y C 0.771 176.698 175.900 0.045 0.000 0.966 63 Y CA -0.743 57.377 58.100 0.033 0.000 1.136 63 Y CB 1.559 40.063 38.460 0.073 0.000 1.170 63 Y HN 0.469 nan 8.280 nan 0.000 0.470 64 T N 4.045 118.708 114.554 0.181 0.000 2.794 64 T HA 0.504 4.854 4.350 0.000 0.000 0.280 64 T C 0.155 174.870 174.700 0.025 0.000 0.987 64 T CA -0.594 61.584 62.100 0.131 0.000 0.993 64 T CB 0.927 69.923 68.868 0.212 0.000 0.939 64 T HN 0.290 nan 8.240 nan 0.000 0.449 65 V N 0.000 119.926 119.914 0.019 0.000 2.409 65 V HA 0.000 4.120 4.120 0.000 0.000 0.244 65 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 65 V CB 0.000 31.849 31.823 0.043 0.000 1.184 65 V HN 0.000 nan 8.190 nan 0.000 0.556