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 3iwc_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 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 S N -0.134 115.571 115.700 0.009 0.000 2.595 3 S HA 0.461 4.931 4.470 0.000 0.000 0.281 3 S C 0.938 175.544 174.600 0.010 0.000 1.117 3 S CA -0.867 57.340 58.200 0.011 0.000 0.873 3 S CB 1.828 65.037 63.200 0.015 0.000 1.108 3 S HN 0.115 nan 8.310 nan 0.000 0.477 4 L N 0.922 122.150 121.223 0.009 0.000 2.083 4 L HA 0.197 4.538 4.340 0.000 0.000 0.209 4 L C 1.391 178.265 176.870 0.005 0.000 1.083 4 L CA 1.443 56.286 54.840 0.005 0.000 0.752 4 L CB -0.656 41.404 42.059 0.003 0.000 0.899 4 L HN 0.927 nan 8.230 nan 0.000 0.433 5 G N -1.064 107.743 108.800 0.012 0.000 2.672 5 G HA2 0.589 4.550 3.960 0.000 0.000 0.292 5 G HA3 0.589 4.550 3.960 0.000 0.000 0.292 5 G C -1.235 173.686 174.900 0.034 0.000 1.375 5 G CA -0.672 44.436 45.100 0.014 0.000 0.890 5 G HN -0.126 nan 8.290 nan 0.000 0.476 6 R N 0.141 120.665 120.500 0.041 0.000 2.494 6 R HA 0.380 4.720 4.340 0.000 0.000 0.305 6 R C -1.322 175.049 176.300 0.118 0.000 0.959 6 R CA -0.739 55.399 56.100 0.064 0.000 0.864 6 R CB 2.059 32.385 30.300 0.043 0.000 1.159 6 R HN 0.751 nan 8.270 nan 0.000 0.446 7 H N 4.164 123.235 119.070 0.001 0.000 2.823 7 H HA 0.322 4.878 4.556 0.000 0.000 0.332 7 H C -0.993 174.336 175.328 0.003 0.000 0.980 7 H CA -0.676 55.371 56.048 -0.001 0.000 1.286 7 H CB 1.002 30.761 29.762 -0.003 0.000 1.541 7 H HN 0.342 nan 8.280 nan 0.000 0.521 8 L N 6.142 127.510 121.223 0.241 0.000 2.264 8 L HA 0.316 4.656 4.340 0.000 0.000 0.289 8 L C -0.423 176.464 176.870 0.028 0.000 1.044 8 L CA -0.977 53.907 54.840 0.073 0.000 0.807 8 L CB 1.601 43.711 42.059 0.085 0.000 1.192 8 L HN 0.385 nan 8.230 nan 0.000 0.425 9 V N 3.379 123.222 119.914 -0.117 0.000 2.311 9 V HA 0.583 4.703 4.120 0.000 0.000 0.275 9 V C 0.357 176.432 176.094 -0.033 0.000 1.022 9 V CA -0.329 61.905 62.300 -0.109 0.000 0.830 9 V CB 1.224 32.927 31.823 -0.200 0.000 1.012 9 V HN 0.865 nan 8.190 nan 0.000 0.452 10 A N 4.751 127.563 122.820 -0.013 0.000 2.350 10 A HA 0.893 5.213 4.320 0.000 0.000 0.324 10 A C -0.456 177.122 177.584 -0.010 0.000 1.118 10 A CA -0.671 51.388 52.037 0.037 0.000 0.783 10 A CB 1.185 20.263 19.000 0.130 0.000 1.236 10 A HN 0.618 nan 8.150 nan 0.000 0.457 11 E N 1.524 121.739 120.200 0.026 0.000 2.145 11 E HA 0.381 4.731 4.350 0.000 0.000 0.270 11 E C -1.635 174.887 176.600 -0.130 0.000 0.906 11 E CA 0.122 56.415 56.400 -0.178 0.000 0.761 11 E CB 1.385 30.914 29.700 -0.284 0.000 1.116 11 E HN 0.554 nan 8.360 nan 0.000 0.408 12 F N 2.855 122.512 119.950 -0.489 0.000 2.411 12 F HA 0.342 4.869 4.527 0.000 0.000 0.352 12 F C -0.278 175.282 175.800 -0.401 0.000 1.123 12 F CA -0.948 56.847 58.000 -0.342 0.000 1.044 12 F CB 0.953 39.865 39.000 -0.147 0.000 1.135 12 F HN 0.351 nan 8.300 nan 0.000 0.461 13 Y N 0.440 120.803 120.300 0.105 0.000 2.487 13 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 13 Y C 0.213 176.125 175.900 0.019 0.000 1.076 13 Y CA -1.775 56.356 58.100 0.052 0.000 1.115 13 Y CB 1.032 39.505 38.460 0.021 0.000 1.235 13 Y HN 0.573 nan 8.280 nan 0.000 0.468 14 E N -0.350 119.966 120.200 0.192 0.000 2.230 14 E HA -0.231 4.120 4.350 0.000 0.000 0.206 14 E C -0.849 175.792 176.600 0.068 0.000 1.309 14 E CA -0.013 56.445 56.400 0.096 0.000 0.697 14 E CB -1.541 28.201 29.700 0.069 0.000 1.146 14 E HN 0.460 nan 8.360 nan 0.000 0.363 15 C N 0.491 119.837 119.300 0.077 0.000 2.396 15 C HA 0.203 4.664 4.460 0.000 0.000 0.359 15 C C 1.081 176.100 174.990 0.048 0.000 1.307 15 C CA -0.704 58.357 59.018 0.071 0.000 2.392 15 C CB 0.679 28.484 27.740 0.110 0.000 2.245 15 C HN 0.465 nan 8.230 nan 0.000 0.615 16 D N 0.344 120.772 120.400 0.046 0.000 2.342 16 D HA 0.063 4.703 4.640 0.000 0.000 0.260 16 D C 1.199 177.518 176.300 0.031 0.000 1.278 16 D CA 0.176 54.196 54.000 0.033 0.000 0.910 16 D CB 0.393 41.212 40.800 0.032 0.000 1.079 16 D HN 0.404 nan 8.370 nan 0.000 0.496 17 R N 2.852 123.364 120.500 0.019 0.000 2.127 17 R HA -0.139 4.201 4.340 0.000 0.000 0.238 17 R C 1.604 177.914 176.300 0.017 0.000 1.134 17 R CA 1.052 57.157 56.100 0.008 0.000 0.975 17 R CB 0.143 30.435 30.300 -0.012 0.000 0.865 17 R HN 0.588 nan 8.270 nan 0.000 0.447 18 E N 0.384 120.597 120.200 0.021 0.000 2.072 18 E HA -0.129 4.221 4.350 0.000 0.000 0.191 18 E C 2.059 178.677 176.600 0.030 0.000 0.985 18 E CA 1.263 57.679 56.400 0.027 0.000 0.801 18 E CB 0.027 29.741 29.700 0.023 0.000 0.750 18 E HN 0.117 nan 8.360 nan 0.000 0.452 19 V N 1.624 121.556 119.914 0.029 0.000 2.427 19 V HA -0.214 3.906 4.120 0.000 0.000 0.248 19 V C 2.268 178.386 176.094 0.039 0.000 1.051 19 V CA 1.243 63.561 62.300 0.031 0.000 1.048 19 V CB -0.393 31.451 31.823 0.035 0.000 0.666 19 V HN 0.271 nan 8.190 nan 0.000 0.456 20 L N -0.009 121.240 121.223 0.043 0.000 2.201 20 L HA -0.123 4.217 4.340 0.000 0.000 0.212 20 L C 1.717 178.626 176.870 0.065 0.000 1.105 20 L CA 1.543 56.413 54.840 0.050 0.000 0.775 20 L CB -0.331 41.751 42.059 0.038 0.000 0.913 20 L HN 0.379 nan 8.230 nan 0.000 0.440 21 D N -0.442 119.996 120.400 0.063 0.000 2.427 21 D HA -0.016 4.624 4.640 0.000 0.000 0.224 21 D C 0.256 176.600 176.300 0.074 0.000 1.157 21 D CA -0.025 54.030 54.000 0.092 0.000 0.828 21 D CB 0.105 40.971 40.800 0.109 0.000 0.974 21 D HN -0.022 nan 8.370 nan 0.000 0.498 22 N N 0.719 119.449 118.700 0.051 0.000 2.621 22 N HA 0.004 4.744 4.740 0.000 0.000 0.237 22 N C 0.942 176.459 175.510 0.012 0.000 0.997 22 N CA -0.227 52.837 53.050 0.025 0.000 0.918 22 N CB 1.374 39.867 38.487 0.010 0.000 1.122 22 N HN -0.011 nan 8.380 nan 0.000 0.510 23 V N 4.151 124.074 119.914 0.014 0.000 2.490 23 V HA -0.218 3.902 4.120 0.000 0.000 0.250 23 V C 1.873 177.921 176.094 -0.077 0.000 1.061 23 V CA 2.020 64.323 62.300 0.005 0.000 1.064 23 V CB -0.032 31.796 31.823 0.009 0.000 0.670 23 V HN 0.668 nan 8.190 nan 0.000 0.461 24 Q N -1.005 118.747 119.800 -0.080 0.000 2.083 24 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 24 Q C 2.179 178.088 176.000 -0.151 0.000 0.969 24 Q CA 1.721 57.450 55.803 -0.122 0.000 0.838 24 Q CB -0.222 28.468 28.738 -0.079 0.000 0.900 24 Q HN 0.588 nan 8.270 nan 0.000 0.436 25 L N 0.972 122.137 121.223 -0.098 0.000 2.017 25 L HA -0.194 4.146 4.340 0.000 0.000 0.208 25 L C 2.007 178.805 176.870 -0.120 0.000 1.073 25 L CA 1.538 56.326 54.840 -0.086 0.000 0.745 25 L CB -0.545 41.490 42.059 -0.040 0.000 0.894 25 L HN 0.205 nan 8.230 nan 0.000 0.432 26 I N 0.056 120.560 120.570 -0.111 0.000 2.194 26 I HA -0.331 3.840 4.170 0.000 0.000 0.246 26 I C 2.565 178.490 176.117 -0.319 0.000 1.093 26 I CA 1.831 63.068 61.300 -0.106 0.000 1.355 26 I CB -1.284 36.718 38.000 0.004 0.000 1.046 26 I HN 0.559 nan 8.210 nan 0.000 0.413 27 E N 0.639 120.427 120.200 -0.686 0.000 2.077 27 E HA -0.249 4.101 4.350 0.000 0.000 0.193 27 E C 2.170 178.434 176.600 -0.561 0.000 0.989 27 E CA 1.221 56.817 56.400 -1.339 0.000 0.800 27 E CB 0.016 28.955 29.700 -1.268 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 Q N -0.146 119.466 119.800 -0.314 0.000 2.020 28 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 28 Q C 2.230 178.173 176.000 -0.094 0.000 0.982 28 Q CA 1.490 57.195 55.803 -0.162 0.000 0.838 28 Q CB -0.012 28.658 28.738 -0.113 0.000 0.899 28 Q HN 0.292 nan 8.270 nan 0.000 0.423 29 E N 0.272 120.427 120.200 -0.075 0.000 2.051 29 E HA -0.163 4.187 4.350 0.000 0.000 0.192 29 E C 1.987 178.600 176.600 0.021 0.000 0.991 29 E CA 0.942 57.335 56.400 -0.012 0.000 0.799 29 E CB -0.212 29.491 29.700 0.005 0.000 0.748 29 E HN 0.352 nan 8.360 nan 0.000 0.449 30 M N 0.739 120.353 119.600 0.023 0.000 2.149 30 M HA -0.144 4.336 4.480 0.000 0.000 0.261 30 M C 2.062 178.437 176.300 0.126 0.000 1.064 30 M CA 1.386 56.757 55.300 0.118 0.000 1.102 30 M CB -0.686 32.094 32.600 0.301 0.000 1.369 30 M HN 0.029 nan 8.290 nan 0.000 0.408 31 K N -0.586 119.865 120.400 0.084 0.000 2.103 31 K HA -0.181 4.139 4.320 0.000 0.000 0.204 31 K C 2.070 178.725 176.600 0.092 0.000 1.052 31 K CA 1.015 57.357 56.287 0.092 0.000 0.945 31 K CB -0.038 32.490 32.500 0.046 0.000 0.722 31 K HN 0.117 nan 8.250 nan 0.000 0.443 32 Q N 0.767 120.608 119.800 0.067 0.000 2.119 32 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 32 Q C 1.740 177.832 176.000 0.154 0.000 0.972 32 Q CA 1.742 57.612 55.803 0.111 0.000 0.847 32 Q CB -0.236 28.544 28.738 0.071 0.000 0.903 32 Q HN 0.299 nan 8.270 nan 0.000 0.433 33 A N 0.260 123.145 122.820 0.107 0.000 1.908 33 A HA -0.146 4.174 4.320 0.000 0.000 0.218 33 A C 2.274 179.912 177.584 0.090 0.000 1.181 33 A CA 2.032 54.125 52.037 0.092 0.000 0.627 33 A CB -1.170 17.877 19.000 0.077 0.000 0.818 33 A HN 0.504 nan 8.150 nan 0.000 0.445 34 A N -1.548 121.335 122.820 0.105 0.000 1.902 34 A HA -0.093 4.227 4.320 0.000 0.000 0.217 34 A C 2.152 179.802 177.584 0.110 0.000 1.181 34 A CA 1.695 53.788 52.037 0.093 0.000 0.623 34 A CB -0.800 18.260 19.000 0.100 0.000 0.818 34 A HN 0.768 nan 8.150 nan 0.000 0.443 35 Y N 0.927 121.241 120.300 0.023 0.000 2.145 35 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 35 Y C 2.255 178.165 175.900 0.017 0.000 1.145 35 Y CA 2.083 60.194 58.100 0.018 0.000 1.148 35 Y CB -0.180 38.289 38.460 0.015 0.000 0.981 35 Y HN 0.319 nan 8.280 nan 0.000 0.507 36 E N 0.046 120.239 120.200 -0.011 0.000 2.171 36 E HA -0.201 4.149 4.350 0.000 0.000 0.197 36 E C 2.366 178.894 176.600 -0.120 0.000 0.997 36 E CA 1.514 57.854 56.400 -0.099 0.000 0.810 36 E CB -0.680 29.037 29.700 0.029 0.000 0.738 36 E HN 0.629 nan 8.360 nan 0.000 0.467 37 S N -1.215 114.446 115.700 -0.065 0.000 2.489 37 S HA 0.126 4.596 4.470 0.000 0.000 0.228 37 S C 1.649 176.201 174.600 -0.079 0.000 0.995 37 S CA 0.956 59.126 58.200 -0.049 0.000 0.934 37 S CB 0.331 63.525 63.200 -0.011 0.000 0.771 37 S HN 0.331 nan 8.310 nan 0.000 0.522 38 G N 0.537 109.258 108.800 -0.133 0.000 2.195 38 G HA2 -0.053 3.907 3.960 0.000 0.000 0.224 38 G HA3 -0.053 3.907 3.960 0.000 0.000 0.224 38 G C 0.262 175.128 174.900 -0.057 0.000 0.990 38 G CA -0.071 44.956 45.100 -0.121 0.000 0.639 38 G HN 1.212 nan 8.290 nan 0.000 0.514 39 A N 0.027 122.830 122.820 -0.028 0.000 2.332 39 A HA 0.721 5.041 4.320 0.000 0.000 0.258 39 A C 0.559 178.160 177.584 0.028 0.000 1.087 39 A CA 1.029 53.067 52.037 0.002 0.000 0.802 39 A CB 0.496 19.501 19.000 0.009 0.000 1.042 39 A HN 0.712 nan 8.150 nan 0.000 0.489 40 T N 1.981 116.551 114.554 0.028 0.000 2.767 40 T HA 0.456 4.806 4.350 0.000 0.000 0.284 40 T C 0.069 174.792 174.700 0.039 0.000 0.973 40 T CA 0.075 62.199 62.100 0.041 0.000 0.996 40 T CB 0.314 69.200 68.868 0.029 0.000 0.927 40 T HN 0.405 nan 8.240 nan 0.000 0.456 41 I N 3.560 124.161 120.570 0.052 0.000 2.441 41 I HA 0.118 4.288 4.170 0.000 0.000 0.287 41 I C 1.181 177.317 176.117 0.033 0.000 1.049 41 I CA -0.246 61.082 61.300 0.046 0.000 1.381 41 I CB 1.320 39.358 38.000 0.063 0.000 1.409 41 I HN 0.475 nan 8.210 nan 0.000 0.523 42 V N 3.813 123.740 119.914 0.022 0.000 2.436 42 V HA 0.056 4.176 4.120 0.000 0.000 0.240 42 V C 0.771 176.874 176.094 0.016 0.000 1.040 42 V CA 1.110 63.419 62.300 0.014 0.000 1.052 42 V CB 0.296 32.121 31.823 0.004 0.000 0.707 42 V HN 0.876 nan 8.190 nan 0.000 0.469 43 T N -0.926 113.637 114.554 0.015 0.000 2.749 43 T HA 0.558 4.908 4.350 0.000 0.000 0.310 43 T C -1.738 172.974 174.700 0.020 0.000 1.496 43 T CA 0.198 62.310 62.100 0.019 0.000 1.006 43 T CB 1.885 70.756 68.868 0.004 0.000 1.457 43 T HN 0.517 nan 8.240 nan 0.000 0.497 44 S N 0.606 116.327 115.700 0.035 0.000 2.533 44 S HA 0.698 5.168 4.470 0.000 0.000 0.271 44 S C -1.118 173.479 174.600 -0.005 0.000 1.143 44 S CA -0.667 57.546 58.200 0.021 0.000 0.891 44 S CB 1.836 65.172 63.200 0.227 0.000 1.105 44 S HN 0.832 nan 8.310 nan 0.000 0.468 45 T N 2.639 117.055 114.554 -0.230 0.000 2.937 45 T HA 0.683 5.033 4.350 0.000 0.000 0.297 45 T C -1.828 172.623 174.700 -0.415 0.000 0.991 45 T CA -0.372 61.633 62.100 -0.158 0.000 0.990 45 T CB 0.134 68.942 68.868 -0.100 0.000 0.991 45 T HN 0.503 nan 8.240 nan 0.000 0.440 46 F N 4.096 124.061 119.950 0.026 0.000 2.532 46 F HA 0.571 5.098 4.527 0.000 0.000 0.321 46 F C 0.373 176.198 175.800 0.042 0.000 1.089 46 F CA -0.881 57.140 58.000 0.035 0.000 0.926 46 F CB 1.800 40.808 39.000 0.014 0.000 1.168 46 F HN 0.503 nan 8.300 nan 0.000 0.459 47 H N 2.489 121.599 119.070 0.066 0.000 2.895 47 H HA 0.557 5.113 4.556 0.000 0.000 0.373 47 H C -1.348 173.907 175.328 -0.121 0.000 1.174 47 H CA -0.989 55.005 56.048 -0.091 0.000 1.144 47 H CB 2.397 32.016 29.762 -0.239 0.000 1.793 47 H HN 0.843 nan 8.280 nan 0.000 0.551 48 R N 3.286 123.532 120.500 -0.423 0.000 2.494 48 R HA 0.453 4.793 4.340 0.000 0.000 0.305 48 R C -1.468 174.717 176.300 -0.192 0.000 0.959 48 R CA -0.581 55.431 56.100 -0.146 0.000 0.864 48 R CB 1.110 31.354 30.300 -0.093 0.000 1.159 48 R HN 0.056 nan 8.270 nan 0.000 0.446 49 F N 1.879 121.930 119.950 0.168 0.000 2.411 49 F HA 0.516 5.043 4.527 0.000 0.000 0.324 49 F C -0.067 175.778 175.800 0.076 0.000 1.086 49 F CA -1.006 57.087 58.000 0.155 0.000 1.028 49 F CB 1.196 40.285 39.000 0.149 0.000 1.284 49 F HN 0.311 nan 8.300 nan 0.000 0.501 50 L N 2.384 123.749 121.223 0.237 0.000 2.370 50 L HA 0.530 4.870 4.340 0.000 0.000 0.266 50 L C -1.545 175.288 176.870 -0.061 0.000 1.002 50 L CA -1.772 53.095 54.840 0.046 0.000 0.818 50 L CB 1.534 43.602 42.059 0.014 0.000 1.325 50 L HN 0.367 nan 8.230 nan 0.000 0.418 51 P HA -0.013 nan 4.420 nan 0.000 0.230 51 P C -1.110 175.972 177.300 -0.364 0.000 1.158 51 P CA 0.981 63.811 63.100 -0.450 0.000 0.769 51 P CB -0.043 31.239 31.700 -0.696 0.000 0.807 52 Y N -3.901 116.460 120.300 0.102 0.000 2.702 52 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 52 Y C -0.314 175.675 175.900 0.148 0.000 1.203 52 Y CA -1.260 56.903 58.100 0.105 0.000 1.072 52 Y CB 0.858 39.360 38.460 0.070 0.000 1.327 52 Y HN 0.092 nan 8.280 nan 0.000 0.456 53 G N 0.201 109.237 108.800 0.392 0.000 2.627 53 G HA2 0.361 4.321 3.960 0.000 0.000 0.680 53 G HA3 0.361 4.321 3.960 0.000 0.000 0.680 53 G C -2.307 172.830 174.900 0.394 0.000 1.341 53 G CA -0.640 44.656 45.100 0.327 0.000 0.835 53 G HN 1.009 nan 8.290 nan 0.000 0.643 54 V N 0.741 120.851 119.914 0.327 0.000 2.789 54 V HA 0.884 5.004 4.120 0.000 0.000 0.311 54 V C 0.177 176.477 176.094 0.344 0.000 1.073 54 V CA -0.721 61.777 62.300 0.330 0.000 0.921 54 V CB 2.304 34.256 31.823 0.214 0.000 1.009 54 V HN 1.129 nan 8.190 nan 0.000 0.426 55 S N 1.363 117.288 115.700 0.374 0.000 2.538 55 S HA 0.896 5.366 4.470 0.000 0.000 0.288 55 S C -0.097 174.596 174.600 0.155 0.000 1.108 55 S CA -0.422 57.947 58.200 0.281 0.000 0.971 55 S CB 1.937 65.385 63.200 0.412 0.000 1.041 55 S HN 1.246 nan 8.310 nan 0.000 0.483 56 G N 0.996 109.796 108.800 0.000 0.000 2.733 56 G HA2 0.646 4.606 3.960 0.000 0.000 0.297 56 G HA3 0.646 4.606 3.960 0.000 0.000 0.297 56 G C -1.860 172.744 174.900 -0.493 0.000 1.422 56 G CA -0.463 44.355 45.100 -0.470 0.000 0.942 56 G HN 0.646 nan 8.290 nan 0.000 0.510 57 V N 0.852 120.322 119.914 -0.740 0.000 2.686 57 V HA 0.593 4.713 4.120 0.000 0.000 0.306 57 V C -0.572 175.313 176.094 -0.350 0.000 1.065 57 V CA -0.745 61.326 62.300 -0.382 0.000 0.894 57 V CB 2.012 33.694 31.823 -0.236 0.000 1.004 57 V HN 0.666 nan 8.190 nan 0.000 0.424 58 V N 5.010 124.833 119.914 -0.152 0.000 2.376 58 V HA 0.410 4.530 4.120 0.000 0.000 0.287 58 V C -0.107 175.965 176.094 -0.037 0.000 1.015 58 V CA -0.656 61.618 62.300 -0.044 0.000 0.834 58 V CB 1.754 33.614 31.823 0.061 0.000 1.001 58 V HN 0.617 nan 8.190 nan 0.000 0.428 59 V N 6.986 126.879 119.914 -0.034 0.000 2.530 59 V HA 0.479 4.599 4.120 0.000 0.000 0.282 59 V C 0.227 176.315 176.094 -0.010 0.000 1.048 59 V CA -0.022 62.260 62.300 -0.030 0.000 0.997 59 V CB 1.136 32.940 31.823 -0.031 0.000 0.987 59 V HN 0.826 nan 8.190 nan 0.000 0.477 60 I N 2.343 122.905 120.570 -0.014 0.000 3.294 60 I HA 1.017 5.187 4.170 0.000 0.000 0.311 60 I C -0.123 175.990 176.117 -0.007 0.000 1.111 60 I CA -0.631 60.667 61.300 -0.003 0.000 0.976 60 I CB 2.595 40.597 38.000 0.003 0.000 1.260 60 I HN 0.632 nan 8.210 nan 0.000 0.474 61 S N -0.454 115.245 115.700 -0.001 0.000 2.656 61 S HA 0.516 4.986 4.470 0.000 0.000 0.273 61 S C -0.919 173.680 174.600 -0.001 0.000 1.168 61 S CA -1.029 57.170 58.200 -0.003 0.000 0.817 61 S CB 1.469 64.669 63.200 -0.000 0.000 1.146 61 S HN 0.770 nan 8.310 nan 0.000 0.475 62 E N 0.000 120.199 120.200 -0.002 0.000 2.725 62 E HA 0.000 4.350 4.350 0.000 0.000 0.291 62 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 62 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440