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 3i9e_1_X DATA FIRST_RESID 2 DATA SEQUENCE PRLKVKLVKS PIGYPKDQKA ALKALGLRRL QQERVLEDTP AIRGNVEKVA DATA SEQUENCE HLVRVEVVE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 R N 1.067 121.563 120.500 -0.006 0.000 3.409 3 R HA -0.116 4.224 4.340 -0.000 0.000 0.144 3 R C -0.238 176.056 176.300 -0.009 0.000 0.800 3 R CA 0.859 56.954 56.100 -0.008 0.000 0.789 3 R CB -0.300 29.996 30.300 -0.007 0.000 1.099 3 R HN 0.308 nan 8.270 nan 0.000 0.282 4 L N 2.222 123.438 121.223 -0.011 0.000 2.334 4 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 4 L C 0.187 177.049 176.870 -0.014 0.000 1.013 4 L CA -0.820 54.012 54.840 -0.012 0.000 0.816 4 L CB 1.697 43.747 42.059 -0.014 0.000 1.278 4 L HN 0.487 nan 8.230 nan 0.000 0.431 5 K N 2.918 123.309 120.400 -0.015 0.000 2.449 5 K HA 0.527 4.847 4.320 -0.000 0.000 0.257 5 K C -1.213 175.375 176.600 -0.020 0.000 0.989 5 K CA -0.550 55.727 56.287 -0.016 0.000 0.916 5 K CB 1.546 34.038 32.500 -0.013 0.000 1.136 5 K HN 0.564 nan 8.250 nan 0.000 0.439 6 V N 1.450 121.350 119.914 -0.024 0.000 2.398 6 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 6 V C -0.504 175.570 176.094 -0.032 0.000 1.026 6 V CA -0.759 61.522 62.300 -0.031 0.000 0.868 6 V CB 1.185 32.985 31.823 -0.038 0.000 0.982 6 V HN 0.787 nan 8.190 nan 0.000 0.443 7 K N 5.504 125.884 120.400 -0.033 0.000 2.579 7 K HA 0.451 4.771 4.320 -0.000 0.000 0.225 7 K C -0.463 176.115 176.600 -0.037 0.000 0.992 7 K CA -0.787 55.481 56.287 -0.031 0.000 1.018 7 K CB 1.262 33.749 32.500 -0.022 0.000 1.249 7 K HN 0.928 nan 8.250 nan 0.000 0.489 8 L N 3.768 124.965 121.223 -0.044 0.000 2.742 8 L HA -0.195 4.145 4.340 -0.000 0.000 0.297 8 L C 0.675 177.521 176.870 -0.041 0.000 1.238 8 L CA 0.477 55.285 54.840 -0.053 0.000 0.895 8 L CB 0.481 42.511 42.059 -0.049 0.000 1.166 8 L HN 0.602 nan 8.230 nan 0.000 0.494 9 V N -0.267 119.620 119.914 -0.045 0.000 3.432 9 V HA 0.351 4.471 4.120 -0.000 0.000 0.290 9 V C 0.233 176.318 176.094 -0.016 0.000 1.591 9 V CA -0.349 61.935 62.300 -0.026 0.000 1.069 9 V CB 0.149 31.960 31.823 -0.020 0.000 0.892 9 V HN 0.626 nan 8.190 nan 0.000 0.436 10 K N 0.671 121.053 120.400 -0.029 0.000 2.477 10 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 10 K C -0.842 175.751 176.600 -0.010 0.000 0.952 10 K CA -0.345 55.940 56.287 -0.004 0.000 0.826 10 K CB 2.670 35.171 32.500 0.001 0.000 1.331 10 K HN 0.169 nan 8.250 nan 0.000 0.437 11 S N 2.585 118.310 115.700 0.041 0.000 2.465 11 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 11 S C -1.423 173.228 174.600 0.086 0.000 1.201 11 S CA -1.536 56.693 58.200 0.049 0.000 1.053 11 S CB 0.669 63.909 63.200 0.067 0.000 0.953 11 S HN 0.365 nan 8.310 nan 0.000 0.488 12 P HA -0.011 nan 4.420 nan 0.000 0.234 12 P C 0.208 177.663 177.300 0.257 0.000 1.167 12 P CA 0.113 63.242 63.100 0.050 0.000 0.763 12 P CB -0.137 31.551 31.700 -0.019 0.000 0.835 13 I N 1.331 122.011 120.570 0.184 0.000 2.948 13 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 13 I C 1.709 177.926 176.117 0.167 0.000 1.181 13 I CA 1.545 62.932 61.300 0.146 0.000 1.372 13 I CB -1.463 36.591 38.000 0.090 0.000 1.443 13 I HN 0.253 nan 8.210 nan 0.000 0.554 14 G N 5.233 114.115 108.800 0.138 0.000 2.205 14 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.180 14 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.180 14 G C -0.146 174.722 174.900 -0.055 0.000 1.004 14 G CA -0.623 44.487 45.100 0.017 0.000 0.670 14 G HN 0.427 nan 8.290 nan 0.000 0.496 15 Y N 0.498 120.817 120.300 0.031 0.000 2.453 15 Y HA 0.604 5.154 4.550 -0.000 0.000 0.326 15 Y C -1.777 174.144 175.900 0.034 0.000 1.186 15 Y CA -2.475 55.649 58.100 0.041 0.000 1.200 15 Y CB 0.698 39.213 38.460 0.091 0.000 1.247 15 Y HN -0.087 nan 8.280 nan 0.000 0.482 16 P HA -0.112 nan 4.420 nan 0.000 0.265 16 P C 0.311 177.674 177.300 0.106 0.000 1.167 16 P CA 0.378 63.545 63.100 0.112 0.000 0.760 16 P CB 0.630 32.393 31.700 0.105 0.000 0.783 17 K N 3.453 123.894 120.400 0.068 0.000 2.103 17 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 17 K C 1.164 177.793 176.600 0.047 0.000 1.048 17 K CA 1.892 58.211 56.287 0.053 0.000 0.930 17 K CB -0.642 31.880 32.500 0.036 0.000 0.716 17 K HN 0.462 nan 8.250 nan 0.000 0.444 18 D N 1.739 122.167 120.400 0.046 0.000 2.103 18 D HA -0.285 4.355 4.640 -0.000 0.000 0.190 18 D C 1.934 178.255 176.300 0.036 0.000 0.997 18 D CA 1.628 55.650 54.000 0.037 0.000 0.833 18 D CB -0.741 40.081 40.800 0.038 0.000 0.961 18 D HN 0.467 nan 8.370 nan 0.000 0.447 19 Q N 0.761 120.594 119.800 0.056 0.000 2.197 19 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 19 Q C 2.319 178.322 176.000 0.006 0.000 0.993 19 Q CA 1.779 57.605 55.803 0.039 0.000 0.883 19 Q CB -0.212 28.582 28.738 0.092 0.000 0.916 19 Q HN 0.416 nan 8.270 nan 0.000 0.418 20 K N 0.231 120.647 120.400 0.027 0.000 2.057 20 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 20 K C 2.125 178.724 176.600 -0.001 0.000 1.049 20 K CA 1.185 57.480 56.287 0.012 0.000 0.931 20 K CB -0.209 32.310 32.500 0.031 0.000 0.714 20 K HN 0.187 nan 8.250 nan 0.000 0.440 21 A N 1.459 124.283 122.820 0.006 0.000 1.933 21 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 21 A C 2.362 179.941 177.584 -0.009 0.000 1.175 21 A CA 1.859 53.896 52.037 0.001 0.000 0.628 21 A CB -0.781 18.223 19.000 0.006 0.000 0.814 21 A HN 0.341 nan 8.150 nan 0.000 0.444 22 A N -0.543 122.269 122.820 -0.013 0.000 1.892 22 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 22 A C 2.032 179.595 177.584 -0.035 0.000 1.188 22 A CA 1.864 53.886 52.037 -0.025 0.000 0.631 22 A CB -0.584 18.395 19.000 -0.035 0.000 0.822 22 A HN 0.417 nan 8.150 nan 0.000 0.447 23 L N -0.197 121.001 121.223 -0.043 0.000 2.046 23 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 23 L C 2.446 179.298 176.870 -0.030 0.000 1.077 23 L CA 2.388 57.200 54.840 -0.046 0.000 0.747 23 L CB -0.604 41.424 42.059 -0.052 0.000 0.896 23 L HN 0.546 nan 8.230 nan 0.000 0.432 24 K N -0.605 119.782 120.400 -0.021 0.000 2.148 24 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 24 K C 2.027 178.619 176.600 -0.014 0.000 1.050 24 K CA 1.117 57.396 56.287 -0.014 0.000 0.942 24 K CB -0.041 32.454 32.500 -0.008 0.000 0.724 24 K HN 0.268 nan 8.250 nan 0.000 0.446 25 A N 1.260 124.071 122.820 -0.015 0.000 1.933 25 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 25 A C 2.023 179.597 177.584 -0.017 0.000 1.175 25 A CA 1.262 53.290 52.037 -0.014 0.000 0.628 25 A CB -0.416 18.575 19.000 -0.015 0.000 0.814 25 A HN 0.309 nan 8.150 nan 0.000 0.444 26 L N -2.199 119.011 121.223 -0.023 0.000 2.102 26 L HA 0.249 4.589 4.340 -0.000 0.000 0.202 26 L C 1.546 178.404 176.870 -0.021 0.000 1.076 26 L CA 0.826 55.652 54.840 -0.024 0.000 0.761 26 L CB -0.555 41.484 42.059 -0.032 0.000 0.921 26 L HN 0.596 nan 8.230 nan 0.000 0.444 27 G N 1.055 109.842 108.800 -0.021 0.000 2.468 27 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.143 27 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.143 27 G C -0.429 174.459 174.900 -0.020 0.000 1.065 27 G CA -0.696 44.394 45.100 -0.018 0.000 0.776 27 G HN 0.089 nan 8.290 nan 0.000 0.486 28 L N 0.111 121.320 121.223 -0.025 0.000 2.295 28 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 28 L C 1.441 178.298 176.870 -0.023 0.000 1.018 28 L CA -0.880 53.944 54.840 -0.027 0.000 0.841 28 L CB 1.342 43.379 42.059 -0.038 0.000 1.218 28 L HN 0.192 nan 8.230 nan 0.000 0.424 29 R N 1.532 122.022 120.500 -0.017 0.000 2.225 29 R HA 0.183 4.523 4.340 -0.000 0.000 0.194 29 R C 0.202 176.496 176.300 -0.011 0.000 0.957 29 R CA 0.301 56.393 56.100 -0.012 0.000 1.042 29 R CB 0.607 30.902 30.300 -0.008 0.000 1.004 29 R HN 0.607 nan 8.270 nan 0.000 0.509 30 R N -0.359 120.134 120.500 -0.012 0.000 2.960 30 R HA 0.441 4.781 4.340 -0.000 0.000 0.249 30 R C -0.671 175.621 176.300 -0.013 0.000 1.192 30 R CA -0.849 55.245 56.100 -0.010 0.000 1.035 30 R CB 0.946 31.241 30.300 -0.007 0.000 1.234 30 R HN -0.130 nan 8.270 nan 0.000 0.493 31 L N 1.895 123.112 121.223 -0.010 0.000 2.350 31 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 31 L C -0.048 176.815 176.870 -0.011 0.000 1.099 31 L CA 0.025 54.858 54.840 -0.012 0.000 0.808 31 L CB 1.222 43.277 42.059 -0.006 0.000 1.149 31 L HN 0.701 nan 8.230 nan 0.000 0.442 32 Q N 0.344 120.135 119.800 -0.015 0.000 2.374 32 Q HA -0.229 4.111 4.340 -0.000 0.000 0.218 32 Q C -0.031 175.960 176.000 -0.014 0.000 0.691 32 Q CA 1.056 56.852 55.803 -0.013 0.000 1.340 32 Q CB -1.153 27.580 28.738 -0.008 0.000 1.498 32 Q HN 0.676 nan 8.270 nan 0.000 0.739 33 Q N 0.519 120.310 119.800 -0.016 0.000 2.293 33 Q HA 0.318 4.658 4.340 -0.000 0.000 0.251 33 Q C -0.561 175.428 176.000 -0.019 0.000 0.930 33 Q CA 0.128 55.922 55.803 -0.016 0.000 0.893 33 Q CB 0.660 29.389 28.738 -0.016 0.000 1.215 33 Q HN 0.249 nan 8.270 nan 0.000 0.425 34 E N 2.736 122.926 120.200 -0.016 0.000 2.263 34 E HA 0.580 4.930 4.350 -0.000 0.000 0.264 34 E C -1.053 175.537 176.600 -0.017 0.000 0.923 34 E CA -0.801 55.588 56.400 -0.017 0.000 0.802 34 E CB 2.051 31.742 29.700 -0.015 0.000 1.228 34 E HN 0.392 nan 8.360 nan 0.000 0.417 35 R N 0.764 121.253 120.500 -0.018 0.000 2.515 35 R HA 0.233 4.573 4.340 -0.000 0.000 0.278 35 R C -1.441 174.849 176.300 -0.016 0.000 1.107 35 R CA -0.537 55.553 56.100 -0.017 0.000 0.945 35 R CB 1.871 32.160 30.300 -0.018 0.000 1.219 35 R HN 0.381 nan 8.270 nan 0.000 0.434 36 V N 3.011 122.917 119.914 -0.013 0.000 2.288 36 V HA 0.492 4.612 4.120 -0.000 0.000 0.266 36 V C 0.093 176.180 176.094 -0.012 0.000 1.048 36 V CA -0.710 61.583 62.300 -0.012 0.000 0.842 36 V CB 0.232 32.049 31.823 -0.010 0.000 1.064 36 V HN 0.495 nan 8.190 nan 0.000 0.472 37 L N 1.309 122.525 121.223 -0.013 0.000 2.376 37 L HA 0.778 5.118 4.340 -0.000 0.000 0.267 37 L C 0.557 177.420 176.870 -0.011 0.000 1.035 37 L CA -0.955 53.878 54.840 -0.012 0.000 0.800 37 L CB 0.742 42.793 42.059 -0.014 0.000 1.290 37 L HN 0.392 nan 8.230 nan 0.000 0.462 38 E N 0.126 120.320 120.200 -0.009 0.000 2.421 38 E HA -0.039 4.311 4.350 -0.000 0.000 0.253 38 E C -0.360 176.234 176.600 -0.009 0.000 1.277 38 E CA 0.292 56.687 56.400 -0.008 0.000 0.968 38 E CB 0.684 30.380 29.700 -0.007 0.000 1.040 38 E HN 0.641 nan 8.360 nan 0.000 0.512 39 D N -0.897 119.499 120.400 -0.008 0.000 2.349 39 D HA 0.062 4.702 4.640 -0.000 0.000 0.214 39 D C -0.571 175.725 176.300 -0.007 0.000 1.063 39 D CA 0.142 54.137 54.000 -0.008 0.000 0.847 39 D CB -0.010 40.786 40.800 -0.007 0.000 0.933 39 D HN 0.454 nan 8.370 nan 0.000 0.513 40 T N -0.823 113.727 114.554 -0.006 0.000 2.836 40 T HA -0.084 4.266 4.350 -0.000 0.000 0.343 40 T C -1.528 173.169 174.700 -0.006 0.000 1.081 40 T CA -0.766 61.330 62.100 -0.006 0.000 1.126 40 T CB 0.283 69.148 68.868 -0.005 0.000 1.060 40 T HN -0.044 nan 8.240 nan 0.000 0.536 41 P HA -0.017 nan 4.420 nan 0.000 0.218 41 P C 1.465 178.762 177.300 -0.005 0.000 1.148 41 P CA 1.272 64.369 63.100 -0.004 0.000 0.822 41 P CB -0.205 31.493 31.700 -0.003 0.000 0.784 42 A N -1.092 121.725 122.820 -0.005 0.000 2.119 42 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 42 A C 1.746 179.325 177.584 -0.008 0.000 1.152 42 A CA 0.928 52.962 52.037 -0.006 0.000 0.708 42 A CB -0.946 18.051 19.000 -0.005 0.000 0.805 42 A HN 0.060 nan 8.150 nan 0.000 0.460 43 I N -1.237 119.327 120.570 -0.010 0.000 3.783 43 I HA 0.123 4.293 4.170 -0.000 0.000 0.310 43 I C 2.153 178.261 176.117 -0.016 0.000 1.274 43 I CA 0.567 61.859 61.300 -0.013 0.000 1.294 43 I CB -0.896 37.096 38.000 -0.013 0.000 1.051 43 I HN 0.317 nan 8.210 nan 0.000 0.435 44 R N 0.838 121.331 120.500 -0.013 0.000 2.090 44 R HA 0.047 4.387 4.340 -0.000 0.000 0.219 44 R C 2.332 178.623 176.300 -0.014 0.000 1.100 44 R CA 1.024 57.116 56.100 -0.014 0.000 0.991 44 R CB -0.327 29.967 30.300 -0.010 0.000 0.893 44 R HN 0.339 nan 8.270 nan 0.000 0.443 45 G N 1.305 110.100 108.800 -0.010 0.000 2.574 45 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 45 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 45 G C 1.049 175.942 174.900 -0.012 0.000 1.173 45 G CA 1.648 46.743 45.100 -0.007 0.000 0.772 45 G HN 0.354 nan 8.290 nan 0.000 0.585 46 N N -0.226 118.464 118.700 -0.018 0.000 2.135 46 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 46 N C 2.149 177.632 175.510 -0.045 0.000 1.027 46 N CA 0.976 54.010 53.050 -0.028 0.000 0.849 46 N CB -0.336 38.134 38.487 -0.027 0.000 1.002 46 N HN 0.148 nan 8.380 nan 0.000 0.425 47 V N 1.463 121.352 119.914 -0.041 0.000 2.453 47 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 47 V C 1.865 177.924 176.094 -0.058 0.000 1.068 47 V CA 1.757 64.026 62.300 -0.051 0.000 1.070 47 V CB -0.453 31.347 31.823 -0.038 0.000 0.664 47 V HN 0.377 nan 8.190 nan 0.000 0.461 48 E N -0.480 119.697 120.200 -0.039 0.000 2.086 48 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 48 E C 2.211 178.794 176.600 -0.029 0.000 0.975 48 E CA 0.618 57.002 56.400 -0.027 0.000 0.813 48 E CB -0.152 29.543 29.700 -0.009 0.000 0.768 48 E HN 0.459 nan 8.360 nan 0.000 0.457 49 K N 1.363 121.747 120.400 -0.027 0.000 2.520 49 K HA -0.104 4.216 4.320 -0.000 0.000 0.197 49 K C 1.068 177.624 176.600 -0.073 0.000 1.043 49 K CA 1.122 57.403 56.287 -0.010 0.000 0.944 49 K CB 0.223 32.721 32.500 -0.003 0.000 0.770 49 K HN 0.116 nan 8.250 nan 0.000 0.480 50 V N -4.467 115.329 119.914 -0.196 0.000 3.111 50 V HA 0.385 4.505 4.120 -0.000 0.000 0.343 50 V C 1.150 176.955 176.094 -0.482 0.000 1.417 50 V CA 0.137 62.141 62.300 -0.493 0.000 1.142 50 V CB 0.177 31.787 31.823 -0.355 0.000 1.114 50 V HN 0.083 nan 8.190 nan 0.000 0.520 51 A N 1.596 124.271 122.820 -0.241 0.000 2.093 51 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 51 A C 1.825 179.349 177.584 -0.101 0.000 1.162 51 A CA 2.483 54.449 52.037 -0.118 0.000 0.655 51 A CB -0.878 18.110 19.000 -0.020 0.000 0.805 51 A HN 1.128 nan 8.150 nan 0.000 0.461 52 H N -2.731 116.309 119.070 -0.051 0.000 2.539 52 H HA 0.486 5.042 4.556 -0.000 0.000 0.267 52 H C 0.997 176.265 175.328 -0.100 0.000 0.982 52 H CA 0.729 56.748 56.048 -0.049 0.000 1.146 52 H CB -0.244 29.510 29.762 -0.013 0.000 1.382 52 H HN 0.390 nan 8.280 nan 0.000 0.577 53 L N -0.412 120.607 121.223 -0.340 0.000 2.840 53 L HA 0.335 4.675 4.340 -0.000 0.000 0.249 53 L C -0.134 176.639 176.870 -0.162 0.000 1.119 53 L CA -0.275 54.411 54.840 -0.256 0.000 0.930 53 L CB 1.409 43.229 42.059 -0.398 0.000 1.295 53 L HN 0.204 nan 8.230 nan 0.000 0.534 54 V N 0.295 120.116 119.914 -0.154 0.000 2.925 54 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 54 V C -1.074 174.979 176.094 -0.068 0.000 1.104 54 V CA -0.506 61.734 62.300 -0.100 0.000 0.954 54 V CB 2.628 34.387 31.823 -0.108 0.000 1.022 54 V HN 0.148 nan 8.190 nan 0.000 0.427 55 R N 3.861 124.334 120.500 -0.046 0.000 2.215 55 R HA 0.649 4.989 4.340 -0.000 0.000 0.336 55 R C -0.581 175.701 176.300 -0.029 0.000 0.996 55 R CA -0.315 55.767 56.100 -0.031 0.000 0.847 55 R CB 1.596 31.884 30.300 -0.021 0.000 1.127 55 R HN 0.669 nan 8.270 nan 0.000 0.465 56 V N 1.988 121.885 119.914 -0.027 0.000 3.295 56 V HA 0.405 4.525 4.120 -0.000 0.000 0.308 56 V C 0.187 176.271 176.094 -0.017 0.000 1.068 56 V CA -0.437 61.848 62.300 -0.024 0.000 1.062 56 V CB 1.450 33.258 31.823 -0.024 0.000 1.162 56 V HN 0.777 nan 8.190 nan 0.000 0.456 57 E N -0.298 119.893 120.200 -0.015 0.000 2.935 57 E HA 0.294 4.644 4.350 -0.000 0.000 0.321 57 E C -2.097 174.496 176.600 -0.010 0.000 1.070 57 E CA -0.490 55.903 56.400 -0.011 0.000 0.882 57 E CB 1.897 31.590 29.700 -0.011 0.000 1.224 57 E HN 0.372 nan 8.360 nan 0.000 0.445 58 V N 3.433 123.342 119.914 -0.008 0.000 2.530 58 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 58 V C 0.192 176.281 176.094 -0.007 0.000 1.048 58 V CA -0.220 62.075 62.300 -0.008 0.000 0.997 58 V CB 1.130 32.950 31.823 -0.006 0.000 0.987 58 V HN 0.464 nan 8.190 nan 0.000 0.477 59 V N 3.224 123.134 119.914 -0.007 0.000 3.141 59 V HA 0.452 4.572 4.120 -0.000 0.000 0.312 59 V C 0.029 176.120 176.094 -0.006 0.000 1.157 59 V CA -0.780 61.516 62.300 -0.006 0.000 1.041 59 V CB 2.241 34.059 31.823 -0.007 0.000 1.071 59 V HN 0.946 nan 8.190 nan 0.000 0.441 60 E N 0.000 120.197 120.200 -0.005 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.397 56.400 -0.004 0.000 0.000 60 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000