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 3iwd_1_D DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.293 56.287 0.009 0.000 0.838 2 K CB 0.000 32.506 32.500 0.009 0.000 1.064 3 S N -0.446 115.261 115.700 0.012 0.000 2.588 3 S HA 0.428 4.897 4.470 -0.001 0.000 0.275 3 S C 0.747 175.354 174.600 0.012 0.000 1.130 3 S CA -0.960 57.248 58.200 0.013 0.000 0.855 3 S CB 1.576 64.787 63.200 0.018 0.000 1.116 3 S HN 0.090 nan 8.310 nan 0.000 0.472 4 L N 0.872 122.101 121.223 0.011 0.000 2.201 4 L HA 0.256 4.595 4.340 -0.001 0.000 0.212 4 L C 1.312 178.186 176.870 0.008 0.000 1.105 4 L CA 1.249 56.094 54.840 0.007 0.000 0.775 4 L CB -0.563 41.499 42.059 0.004 0.000 0.913 4 L HN 0.957 nan 8.230 nan 0.000 0.440 5 G N -0.954 107.854 108.800 0.014 0.000 2.677 5 G HA2 0.535 4.494 3.960 -0.001 0.000 0.291 5 G HA3 0.535 4.494 3.960 -0.001 0.000 0.291 5 G C -1.373 173.548 174.900 0.035 0.000 1.435 5 G CA -0.735 44.374 45.100 0.016 0.000 0.826 5 G HN -0.147 nan 8.290 nan 0.000 0.491 6 R N 0.072 120.597 120.500 0.042 0.000 2.514 6 R HA 0.446 4.785 4.340 -0.001 0.000 0.301 6 R C -1.234 175.137 176.300 0.118 0.000 0.962 6 R CA -0.813 55.326 56.100 0.066 0.000 0.882 6 R CB 2.170 32.499 30.300 0.048 0.000 1.143 6 R HN 0.727 nan 8.270 nan 0.000 0.452 7 H N 3.857 122.926 119.070 -0.001 0.000 2.823 7 H HA 0.324 4.880 4.556 -0.001 0.000 0.332 7 H C -1.049 174.277 175.328 -0.003 0.000 0.980 7 H CA -0.694 55.350 56.048 -0.006 0.000 1.286 7 H CB 1.041 30.798 29.762 -0.009 0.000 1.541 7 H HN 0.334 nan 8.280 nan 0.000 0.521 8 L N 6.070 127.427 121.223 0.223 0.000 2.275 8 L HA 0.339 4.678 4.340 -0.001 0.000 0.288 8 L C -0.461 176.410 176.870 0.001 0.000 1.046 8 L CA -1.021 53.852 54.840 0.055 0.000 0.805 8 L CB 1.653 43.757 42.059 0.075 0.000 1.193 8 L HN 0.379 nan 8.230 nan 0.000 0.426 9 V N 3.241 123.076 119.914 -0.132 0.000 2.313 9 V HA 0.588 4.707 4.120 -0.001 0.000 0.278 9 V C 0.319 176.387 176.094 -0.043 0.000 1.017 9 V CA -0.348 61.880 62.300 -0.120 0.000 0.823 9 V CB 1.242 32.941 31.823 -0.207 0.000 1.010 9 V HN 0.866 nan 8.190 nan 0.000 0.443 10 A N 4.603 127.406 122.820 -0.029 0.000 2.350 10 A HA 0.883 5.203 4.320 -0.001 0.000 0.324 10 A C -0.418 177.150 177.584 -0.027 0.000 1.118 10 A CA -0.668 51.382 52.037 0.022 0.000 0.783 10 A CB 1.135 20.201 19.000 0.110 0.000 1.236 10 A HN 0.617 nan 8.150 nan 0.000 0.457 11 E N 1.671 121.889 120.200 0.029 0.000 2.129 11 E HA 0.373 4.722 4.350 -0.001 0.000 0.268 11 E C -1.585 174.959 176.600 -0.094 0.000 0.900 11 E CA 0.156 56.454 56.400 -0.170 0.000 0.755 11 E CB 1.296 30.857 29.700 -0.232 0.000 1.117 11 E HN 0.557 nan 8.360 nan 0.000 0.410 12 F N 2.769 122.436 119.950 -0.472 0.000 2.427 12 F HA 0.364 4.890 4.527 -0.001 0.000 0.346 12 F C -0.223 175.333 175.800 -0.407 0.000 1.120 12 F CA -0.902 56.914 58.000 -0.307 0.000 1.033 12 F CB 1.002 39.917 39.000 -0.141 0.000 1.126 12 F HN 0.365 nan 8.300 nan 0.000 0.462 13 Y N 0.200 120.560 120.300 0.101 0.000 2.549 13 Y HA 0.277 4.827 4.550 -0.000 0.000 0.339 13 Y C 0.181 176.089 175.900 0.013 0.000 1.053 13 Y CA -1.555 56.574 58.100 0.048 0.000 1.105 13 Y CB 1.096 39.567 38.460 0.019 0.000 1.258 13 Y HN 0.571 nan 8.280 nan 0.000 0.478 14 E N -0.423 119.888 120.200 0.185 0.000 2.269 14 E HA -0.241 4.108 4.350 -0.001 0.000 0.223 14 E C -0.770 175.866 176.600 0.061 0.000 1.244 14 E CA 0.006 56.460 56.400 0.090 0.000 0.713 14 E CB -1.488 28.250 29.700 0.063 0.000 1.178 14 E HN 0.464 nan 8.360 nan 0.000 0.370 15 C N 0.310 119.652 119.300 0.070 0.000 2.480 15 C HA 0.175 4.634 4.460 -0.001 0.000 0.344 15 C C 1.110 176.127 174.990 0.045 0.000 1.380 15 C CA -0.614 58.443 59.018 0.065 0.000 2.386 15 C CB 0.525 28.327 27.740 0.104 0.000 2.210 15 C HN 0.411 nan 8.230 nan 0.000 0.640 16 D N 0.048 120.475 120.400 0.044 0.000 2.344 16 D HA 0.102 4.741 4.640 -0.001 0.000 0.253 16 D C 1.239 177.559 176.300 0.032 0.000 1.255 16 D CA 0.185 54.205 54.000 0.033 0.000 0.894 16 D CB 0.310 41.129 40.800 0.033 0.000 1.067 16 D HN 0.353 nan 8.370 nan 0.000 0.492 17 R N 2.560 123.073 120.500 0.022 0.000 2.127 17 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 17 R C 1.527 177.840 176.300 0.022 0.000 1.134 17 R CA 1.114 57.221 56.100 0.012 0.000 0.975 17 R CB 0.175 30.473 30.300 -0.002 0.000 0.865 17 R HN 0.587 nan 8.270 nan 0.000 0.447 18 E N 0.163 120.379 120.200 0.026 0.000 2.072 18 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 18 E C 2.051 178.671 176.600 0.034 0.000 0.985 18 E CA 1.218 57.637 56.400 0.031 0.000 0.801 18 E CB 0.059 29.775 29.700 0.026 0.000 0.750 18 E HN 0.119 nan 8.360 nan 0.000 0.452 19 V N 1.750 121.684 119.914 0.034 0.000 2.427 19 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 19 V C 2.310 178.432 176.094 0.046 0.000 1.051 19 V CA 1.277 63.600 62.300 0.038 0.000 1.048 19 V CB -0.425 31.424 31.823 0.042 0.000 0.666 19 V HN 0.268 nan 8.190 nan 0.000 0.456 20 L N 0.066 121.317 121.223 0.047 0.000 2.131 20 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 20 L C 1.955 178.863 176.870 0.064 0.000 1.092 20 L CA 1.747 56.617 54.840 0.050 0.000 0.759 20 L CB -0.444 41.635 42.059 0.033 0.000 0.903 20 L HN 0.382 nan 8.230 nan 0.000 0.435 21 D N -0.545 119.893 120.400 0.063 0.000 2.342 21 D HA -0.045 4.595 4.640 -0.001 0.000 0.221 21 D C 0.406 176.750 176.300 0.074 0.000 1.101 21 D CA 0.007 54.060 54.000 0.088 0.000 0.837 21 D CB 0.052 40.913 40.800 0.102 0.000 0.938 21 D HN 0.000 nan 8.370 nan 0.000 0.508 22 N N 0.559 119.292 118.700 0.056 0.000 2.546 22 N HA -0.004 4.735 4.740 -0.001 0.000 0.238 22 N C 0.927 176.456 175.510 0.031 0.000 0.984 22 N CA -0.199 52.872 53.050 0.035 0.000 0.935 22 N CB 1.364 39.864 38.487 0.022 0.000 1.122 22 N HN -0.053 nan 8.380 nan 0.000 0.510 23 V N 4.044 123.976 119.914 0.030 0.000 2.490 23 V HA -0.228 3.892 4.120 -0.001 0.000 0.250 23 V C 1.525 177.591 176.094 -0.046 0.000 1.061 23 V CA 1.990 64.308 62.300 0.030 0.000 1.064 23 V CB -0.002 31.836 31.823 0.026 0.000 0.670 23 V HN 0.622 nan 8.190 nan 0.000 0.461 24 Q N -0.429 119.337 119.800 -0.056 0.000 2.049 24 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 24 Q C 1.973 177.906 176.000 -0.112 0.000 0.971 24 Q CA 1.858 57.603 55.803 -0.096 0.000 0.833 24 Q CB -0.576 28.127 28.738 -0.059 0.000 0.896 24 Q HN 0.562 nan 8.270 nan 0.000 0.434 25 L N 0.221 121.407 121.223 -0.062 0.000 2.046 25 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 25 L C 1.733 178.566 176.870 -0.062 0.000 1.077 25 L CA 1.525 56.336 54.840 -0.048 0.000 0.747 25 L CB -0.461 41.590 42.059 -0.012 0.000 0.896 25 L HN 0.240 nan 8.230 nan 0.000 0.432 26 I N -0.261 120.281 120.570 -0.047 0.000 2.286 26 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 26 I C 2.505 178.534 176.117 -0.147 0.000 1.115 26 I CA 1.373 62.665 61.300 -0.012 0.000 1.392 26 I CB -1.156 36.900 38.000 0.093 0.000 1.065 26 I HN 0.506 nan 8.210 nan 0.000 0.418 27 E N 0.709 120.630 120.200 -0.465 0.000 2.077 27 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 27 E C 2.157 178.455 176.600 -0.504 0.000 0.989 27 E CA 1.144 56.881 56.400 -1.104 0.000 0.800 27 E CB 0.105 29.103 29.700 -1.170 0.000 0.746 27 E HN 0.537 nan 8.360 nan 0.000 0.452 28 Q N -0.003 119.636 119.800 -0.268 0.000 2.020 28 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 28 Q C 2.194 178.153 176.000 -0.068 0.000 0.982 28 Q CA 1.409 57.136 55.803 -0.127 0.000 0.838 28 Q CB -0.033 28.661 28.738 -0.073 0.000 0.899 28 Q HN 0.261 nan 8.270 nan 0.000 0.423 29 E N 0.306 120.478 120.200 -0.048 0.000 2.110 29 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 29 E C 2.002 178.604 176.600 0.003 0.000 0.988 29 E CA 0.911 57.311 56.400 -0.001 0.000 0.804 29 E CB -0.146 29.566 29.700 0.020 0.000 0.745 29 E HN 0.369 nan 8.360 nan 0.000 0.458 30 M N 0.865 120.469 119.600 0.006 0.000 2.117 30 M HA -0.115 4.365 4.480 -0.001 0.000 0.262 30 M C 2.028 178.318 176.300 -0.017 0.000 1.065 30 M CA 1.326 56.662 55.300 0.059 0.000 1.114 30 M CB -0.681 32.078 32.600 0.266 0.000 1.361 30 M HN 0.008 nan 8.290 nan 0.000 0.408 31 K N -0.392 119.961 120.400 -0.077 0.000 2.097 31 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 31 K C 2.031 178.408 176.600 -0.371 0.000 1.050 31 K CA 1.086 57.224 56.287 -0.248 0.000 0.938 31 K CB -0.202 32.191 32.500 -0.179 0.000 0.718 31 K HN 0.207 nan 8.250 nan 0.000 0.442 32 Q N 0.833 120.593 119.800 -0.067 0.000 2.167 32 Q HA -0.034 4.305 4.340 -0.001 0.000 0.202 32 Q C 1.748 177.778 176.000 0.050 0.000 0.970 32 Q CA 1.585 57.454 55.803 0.109 0.000 0.855 32 Q CB -0.215 28.594 28.738 0.119 0.000 0.911 32 Q HN 0.295 nan 8.270 nan 0.000 0.438 33 A N -0.038 122.777 122.820 -0.008 0.000 1.930 33 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 33 A C 2.225 179.793 177.584 -0.026 0.000 1.175 33 A CA 1.686 53.727 52.037 0.007 0.000 0.627 33 A CB -0.966 18.040 19.000 0.010 0.000 0.815 33 A HN 0.450 nan 8.150 nan 0.000 0.443 34 A N -1.514 121.231 122.820 -0.125 0.000 1.969 34 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 34 A C 2.045 179.567 177.584 -0.103 0.000 1.169 34 A CA 1.287 53.231 52.037 -0.156 0.000 0.635 34 A CB -0.737 18.109 19.000 -0.255 0.000 0.810 34 A HN 0.665 nan 8.150 nan 0.000 0.445 35 Y N -0.116 120.199 120.300 0.024 0.000 2.263 35 Y HA -0.133 4.416 4.550 -0.001 0.000 0.292 35 Y C 2.642 178.553 175.900 0.018 0.000 1.130 35 Y CA 0.797 58.907 58.100 0.018 0.000 1.179 35 Y CB 0.047 38.516 38.460 0.015 0.000 0.998 35 Y HN 0.258 nan 8.280 nan 0.000 0.532 36 E N 0.183 120.483 120.200 0.166 0.000 2.077 36 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 36 E C 2.252 178.898 176.600 0.075 0.000 0.989 36 E CA 1.586 58.048 56.400 0.104 0.000 0.800 36 E CB -0.471 29.277 29.700 0.080 0.000 0.746 36 E HN 0.470 nan 8.360 nan 0.000 0.452 37 S N -0.616 115.121 115.700 0.061 0.000 2.507 37 S HA 0.032 4.501 4.470 -0.001 0.000 0.235 37 S C 1.644 176.273 174.600 0.048 0.000 0.988 37 S CA 0.947 59.174 58.200 0.044 0.000 0.944 37 S CB -0.090 63.126 63.200 0.026 0.000 0.762 37 S HN 0.354 nan 8.310 nan 0.000 0.526 38 G N 0.581 109.423 108.800 0.069 0.000 2.136 38 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.242 38 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.242 38 G C 0.181 175.117 174.900 0.061 0.000 0.989 38 G CA 0.038 45.179 45.100 0.068 0.000 0.682 38 G HN 1.224 nan 8.290 nan 0.000 0.522 39 A N -0.503 122.350 122.820 0.056 0.000 2.271 39 A HA 0.820 5.140 4.320 -0.001 0.000 0.288 39 A C 0.553 178.173 177.584 0.060 0.000 1.094 39 A CA 0.607 52.667 52.037 0.038 0.000 0.828 39 A CB 0.750 19.755 19.000 0.008 0.000 1.091 39 A HN 0.732 nan 8.150 nan 0.000 0.493 40 T N 2.083 116.663 114.554 0.043 0.000 2.743 40 T HA 0.411 4.761 4.350 -0.001 0.000 0.292 40 T C 0.086 174.807 174.700 0.034 0.000 0.972 40 T CA 0.116 62.250 62.100 0.057 0.000 0.967 40 T CB -0.033 68.861 68.868 0.043 0.000 0.926 40 T HN 0.402 nan 8.240 nan 0.000 0.459 41 I N 3.802 124.398 120.570 0.043 0.000 2.533 41 I HA 0.046 4.216 4.170 -0.001 0.000 0.284 41 I C 1.272 177.404 176.117 0.025 0.000 1.109 41 I CA -0.110 61.195 61.300 0.008 0.000 1.412 41 I CB 1.042 39.032 38.000 -0.017 0.000 1.396 41 I HN 0.467 nan 8.210 nan 0.000 0.543 42 V N 3.928 123.848 119.914 0.009 0.000 2.436 42 V HA 0.049 4.169 4.120 -0.001 0.000 0.240 42 V C 0.780 176.883 176.094 0.015 0.000 1.040 42 V CA 1.112 63.419 62.300 0.011 0.000 1.052 42 V CB 0.275 32.097 31.823 -0.000 0.000 0.707 42 V HN 0.887 nan 8.190 nan 0.000 0.469 43 T N -0.818 113.741 114.554 0.009 0.000 2.749 43 T HA 0.567 4.917 4.350 -0.001 0.000 0.310 43 T C -1.690 173.023 174.700 0.022 0.000 1.496 43 T CA 0.207 62.318 62.100 0.019 0.000 1.006 43 T CB 1.899 70.772 68.868 0.009 0.000 1.457 43 T HN 0.533 nan 8.240 nan 0.000 0.497 44 S N 0.678 116.409 115.700 0.052 0.000 2.537 44 S HA 0.721 5.190 4.470 -0.001 0.000 0.270 44 S C -1.087 173.570 174.600 0.095 0.000 1.142 44 S CA -0.723 57.527 58.200 0.083 0.000 0.870 44 S CB 1.818 65.176 63.200 0.263 0.000 1.112 44 S HN 0.866 nan 8.310 nan 0.000 0.466 45 T N 2.129 116.648 114.554 -0.059 0.000 2.991 45 T HA 0.671 5.021 4.350 -0.001 0.000 0.303 45 T C -1.923 172.631 174.700 -0.244 0.000 1.015 45 T CA -0.393 61.691 62.100 -0.026 0.000 1.007 45 T CB 0.234 69.070 68.868 -0.054 0.000 1.034 45 T HN 0.514 nan 8.240 nan 0.000 0.446 46 F N 4.104 124.062 119.950 0.014 0.000 2.507 46 F HA 0.486 5.013 4.527 -0.001 0.000 0.325 46 F C 0.343 176.164 175.800 0.034 0.000 1.116 46 F CA -0.974 57.040 58.000 0.024 0.000 0.930 46 F CB 1.747 40.750 39.000 0.005 0.000 1.146 46 F HN 0.485 nan 8.300 nan 0.000 0.447 47 H N 3.523 122.612 119.070 0.031 0.000 2.538 47 H HA 0.449 5.004 4.556 -0.001 0.000 0.353 47 H C -1.110 174.147 175.328 -0.117 0.000 1.109 47 H CA -0.877 55.099 56.048 -0.120 0.000 1.192 47 H CB 1.874 31.444 29.762 -0.320 0.000 1.555 47 H HN 0.655 nan 8.280 nan 0.000 0.518 48 R N 4.743 124.879 120.500 -0.607 0.000 2.229 48 R HA 0.222 4.561 4.340 -0.001 0.000 0.332 48 R C -0.900 175.154 176.300 -0.411 0.000 0.989 48 R CA -0.522 55.398 56.100 -0.300 0.000 0.842 48 R CB 0.420 30.608 30.300 -0.186 0.000 1.119 48 R HN 0.284 nan 8.270 nan 0.000 0.456 49 F N 3.642 123.608 119.950 0.026 0.000 2.370 49 F HA 0.326 4.853 4.527 -0.000 0.000 0.319 49 F C -0.035 175.791 175.800 0.043 0.000 1.129 49 F CA -0.445 57.618 58.000 0.104 0.000 1.109 49 F CB 0.793 39.891 39.000 0.163 0.000 1.262 49 F HN 0.261 nan 8.300 nan 0.000 0.534 50 L N 1.860 123.231 121.223 0.247 0.000 2.365 50 L HA 0.453 4.793 4.340 -0.001 0.000 0.273 50 L C -1.519 175.343 176.870 -0.013 0.000 1.000 50 L CA -1.356 53.527 54.840 0.071 0.000 0.819 50 L CB 0.638 42.715 42.059 0.031 0.000 1.284 50 L HN 0.373 nan 8.230 nan 0.000 0.418 51 P HA 0.004 nan 4.420 nan 0.000 0.231 51 P C -0.695 176.498 177.300 -0.179 0.000 1.168 51 P CA 0.922 63.850 63.100 -0.287 0.000 0.779 51 P CB 0.116 31.525 31.700 -0.486 0.000 0.844 52 Y N -3.124 117.227 120.300 0.085 0.000 2.609 52 Y HA 0.642 5.191 4.550 -0.001 0.000 0.336 52 Y C -0.233 175.738 175.900 0.119 0.000 1.129 52 Y CA -1.306 56.845 58.100 0.085 0.000 1.040 52 Y CB 1.332 39.825 38.460 0.054 0.000 1.310 52 Y HN 0.080 nan 8.280 nan 0.000 0.460 53 G N 0.304 109.320 108.800 0.360 0.000 2.627 53 G HA2 0.313 4.273 3.960 -0.001 0.000 0.680 53 G HA3 0.313 4.273 3.960 -0.001 0.000 0.680 53 G C -2.289 172.834 174.900 0.371 0.000 1.341 53 G CA -0.759 44.509 45.100 0.279 0.000 0.835 53 G HN 0.927 nan 8.290 nan 0.000 0.643 54 V N 0.967 121.063 119.914 0.304 0.000 2.709 54 V HA 0.858 4.978 4.120 -0.001 0.000 0.308 54 V C 0.184 176.474 176.094 0.326 0.000 1.062 54 V CA -0.717 61.778 62.300 0.326 0.000 0.901 54 V CB 2.283 34.232 31.823 0.209 0.000 1.003 54 V HN 1.096 nan 8.190 nan 0.000 0.425 55 S N 1.727 117.647 115.700 0.366 0.000 2.532 55 S HA 0.882 5.351 4.470 -0.001 0.000 0.299 55 S C -0.041 174.583 174.600 0.040 0.000 1.105 55 S CA -0.451 57.895 58.200 0.243 0.000 1.018 55 S CB 1.875 65.325 63.200 0.417 0.000 1.021 55 S HN 1.204 nan 8.310 nan 0.000 0.483 56 G N 1.239 109.939 108.800 -0.166 0.000 2.731 56 G HA2 0.632 4.591 3.960 -0.001 0.000 0.298 56 G HA3 0.632 4.591 3.960 -0.001 0.000 0.298 56 G C -1.740 172.764 174.900 -0.660 0.000 1.424 56 G CA -0.427 44.201 45.100 -0.787 0.000 1.029 56 G HN 0.628 nan 8.290 nan 0.000 0.518 57 V N 1.263 120.698 119.914 -0.799 0.000 2.709 57 V HA 0.611 4.730 4.120 -0.001 0.000 0.308 57 V C -0.528 175.363 176.094 -0.339 0.000 1.062 57 V CA -0.759 61.297 62.300 -0.408 0.000 0.901 57 V CB 2.068 33.739 31.823 -0.254 0.000 1.003 57 V HN 0.630 nan 8.190 nan 0.000 0.425 58 V N 4.982 124.793 119.914 -0.171 0.000 2.349 58 V HA 0.363 4.482 4.120 -0.001 0.000 0.284 58 V C -0.144 175.907 176.094 -0.072 0.000 1.014 58 V CA -0.633 61.624 62.300 -0.072 0.000 0.826 58 V CB 1.752 33.564 31.823 -0.019 0.000 1.009 58 V HN 0.618 nan 8.190 nan 0.000 0.431 59 V N 7.132 127.011 119.914 -0.058 0.000 2.455 59 V HA 0.424 4.544 4.120 -0.001 0.000 0.273 59 V C 0.255 176.326 176.094 -0.038 0.000 1.045 59 V CA 0.040 62.309 62.300 -0.052 0.000 0.976 59 V CB 0.886 32.682 31.823 -0.044 0.000 0.993 59 V HN 0.795 nan 8.190 nan 0.000 0.475 60 I N 2.653 123.198 120.570 -0.041 0.000 3.170 60 I HA 0.996 5.165 4.170 -0.001 0.000 0.312 60 I C -0.110 175.994 176.117 -0.021 0.000 1.085 60 I CA -0.636 60.647 61.300 -0.029 0.000 0.999 60 I CB 2.628 40.608 38.000 -0.034 0.000 1.233 60 I HN 0.580 nan 8.210 nan 0.000 0.467 61 S N -0.044 115.650 115.700 -0.009 0.000 2.618 61 S HA 0.445 4.915 4.470 -0.001 0.000 0.277 61 S C -0.550 174.051 174.600 0.001 0.000 1.138 61 S CA -0.841 57.356 58.200 -0.006 0.000 0.844 61 S CB 1.680 64.879 63.200 -0.001 0.000 1.127 61 S HN 0.857 nan 8.310 nan 0.000 0.474 62 E N 0.000 120.200 120.200 0.001 0.000 2.725 62 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 62 E CA 0.000 56.403 56.400 0.005 0.000 0.976 62 E CB 0.000 29.703 29.700 0.004 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440