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 1fr3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 1.255 121.654 120.400 -0.001 0.000 2.098 2 K HA 0.786 5.106 4.320 0.000 0.000 0.261 2 K C -1.233 175.365 176.600 -0.003 0.000 0.987 2 K CA -0.427 55.859 56.287 -0.002 0.000 0.916 2 K CB 1.420 33.919 32.500 -0.001 0.000 1.039 2 K HN 0.448 nan 8.250 nan 0.000 0.455 3 I N 1.557 122.124 120.570 -0.004 0.000 2.406 3 I HA 0.018 4.188 4.170 0.000 0.000 0.290 3 I C 1.321 177.434 176.117 -0.006 0.000 0.999 3 I CA -0.280 61.017 61.300 -0.005 0.000 1.124 3 I CB 2.030 40.026 38.000 -0.006 0.000 1.289 3 I HN 0.751 nan 8.210 nan 0.000 0.441 4 S N 3.831 119.527 115.700 -0.006 0.000 2.399 4 S HA -0.062 4.408 4.470 0.000 0.000 0.231 4 S C 1.308 175.902 174.600 -0.009 0.000 1.022 4 S CA 0.480 58.676 58.200 -0.007 0.000 0.983 4 S CB -0.573 62.624 63.200 -0.006 0.000 0.803 4 S HN 0.809 nan 8.310 nan 0.000 0.480 5 G N 1.786 110.580 108.800 -0.010 0.000 2.138 5 G HA2 0.137 4.097 3.960 0.000 0.000 0.256 5 G HA3 0.137 4.097 3.960 0.000 0.000 0.256 5 G C 0.752 175.642 174.900 -0.016 0.000 1.141 5 G CA -0.498 44.594 45.100 -0.014 0.000 0.967 5 G HN 0.266 nan 8.290 nan 0.000 0.435 6 R N 1.954 122.444 120.500 -0.017 0.000 2.153 6 R HA -0.005 4.335 4.340 0.000 0.000 0.218 6 R C 0.384 176.669 176.300 -0.026 0.000 1.072 6 R CA 0.360 56.449 56.100 -0.019 0.000 0.990 6 R CB -0.046 30.244 30.300 -0.017 0.000 0.889 6 R HN 0.523 nan 8.270 nan 0.000 0.452 7 N N 2.218 120.897 118.700 -0.034 0.000 2.420 7 N HA 0.111 4.851 4.740 0.000 0.000 0.249 7 N C -0.786 174.690 175.510 -0.057 0.000 1.033 7 N CA -0.024 52.995 53.050 -0.051 0.000 0.944 7 N CB 1.413 39.864 38.487 -0.060 0.000 1.113 7 N HN -0.206 nan 8.380 nan 0.000 0.502 8 K N 2.160 122.524 120.400 -0.060 0.000 2.358 8 K HA 0.464 4.784 4.320 0.000 0.000 0.260 8 K C -0.790 175.757 176.600 -0.089 0.000 0.956 8 K CA -0.389 55.865 56.287 -0.055 0.000 0.834 8 K CB 1.546 34.031 32.500 -0.026 0.000 1.102 8 K HN 0.257 nan 8.250 nan 0.000 0.431 9 L N 3.064 124.218 121.223 -0.115 0.000 2.342 9 L HA 0.351 4.691 4.340 0.000 0.000 0.276 9 L C -0.195 176.671 176.870 -0.007 0.000 0.997 9 L CA -0.373 54.349 54.840 -0.197 0.000 0.838 9 L CB 1.522 43.311 42.059 -0.450 0.000 1.224 9 L HN 0.686 nan 8.230 nan 0.000 0.416 10 E N 2.638 122.913 120.200 0.125 0.000 2.166 10 E HA 0.494 4.844 4.350 0.000 0.000 0.279 10 E C -0.243 176.490 176.600 0.222 0.000 1.095 10 E CA -0.071 56.416 56.400 0.144 0.000 0.888 10 E CB 1.362 31.134 29.700 0.121 0.000 1.041 10 E HN 0.687 nan 8.360 nan 0.000 0.414 11 A N 3.100 126.005 122.820 0.141 0.000 2.483 11 A HA 0.727 5.047 4.320 0.000 0.000 0.286 11 A C -0.550 177.076 177.584 0.070 0.000 1.207 11 A CA -0.683 51.436 52.037 0.137 0.000 0.764 11 A CB 1.973 21.053 19.000 0.135 0.000 1.341 11 A HN 0.426 nan 8.150 nan 0.000 0.428 12 T N 0.608 115.195 114.554 0.055 0.000 2.824 12 T HA 0.500 4.850 4.350 0.000 0.000 0.282 12 T C -0.511 174.206 174.700 0.029 0.000 0.993 12 T CA -0.336 61.783 62.100 0.032 0.000 0.967 12 T CB 1.357 70.237 68.868 0.019 0.000 0.960 12 T HN 0.524 nan 8.240 nan 0.000 0.441 13 V N 4.445 124.372 119.914 0.022 0.000 2.521 13 V HA 0.130 4.250 4.120 0.000 0.000 0.286 13 V C 1.194 177.296 176.094 0.014 0.000 1.034 13 V CA 0.323 62.634 62.300 0.018 0.000 1.045 13 V CB 0.723 32.554 31.823 0.014 0.000 0.974 13 V HN 0.841 nan 8.190 nan 0.000 0.480 14 K N 3.023 123.431 120.400 0.014 0.000 2.287 14 K HA 0.251 4.571 4.320 0.000 0.000 0.199 14 K C 0.541 177.146 176.600 0.009 0.000 1.061 14 K CA 0.317 56.610 56.287 0.011 0.000 0.976 14 K CB 0.844 33.351 32.500 0.012 0.000 0.898 14 K HN 0.774 nan 8.250 nan 0.000 0.492 15 E N 0.524 120.729 120.200 0.009 0.000 2.375 15 E HA 0.343 4.693 4.350 0.000 0.000 0.280 15 E C -1.705 174.899 176.600 0.007 0.000 0.972 15 E CA -0.475 55.930 56.400 0.007 0.000 0.782 15 E CB 1.807 31.511 29.700 0.007 0.000 1.229 15 E HN -0.028 nan 8.360 nan 0.000 0.439 16 I N 3.255 123.829 120.570 0.006 0.000 2.478 16 I HA 0.338 4.508 4.170 0.000 0.000 0.287 16 I C -0.940 175.180 176.117 0.004 0.000 1.042 16 I CA -1.001 60.302 61.300 0.005 0.000 1.067 16 I CB 1.990 39.993 38.000 0.005 0.000 1.233 16 I HN 0.240 nan 8.210 nan 0.000 0.431 17 V N 6.447 126.363 119.914 0.004 0.000 2.384 17 V HA 0.369 4.489 4.120 0.000 0.000 0.287 17 V C -0.101 175.995 176.094 0.003 0.000 1.020 17 V CA -0.780 61.522 62.300 0.003 0.000 0.850 17 V CB 1.726 33.550 31.823 0.003 0.000 0.987 17 V HN 0.610 nan 8.190 nan 0.000 0.436 18 K N 3.358 123.759 120.400 0.002 0.000 2.213 18 K HA 0.657 4.977 4.320 0.000 0.000 0.270 18 K C 0.463 177.064 176.600 0.002 0.000 1.002 18 K CA -0.253 56.035 56.287 0.002 0.000 0.868 18 K CB 2.066 34.567 32.500 0.002 0.000 1.093 18 K HN 0.850 nan 8.250 nan 0.000 0.454 19 G N 0.550 109.350 108.800 0.001 0.000 2.702 19 G HA2 0.089 4.049 3.960 0.000 0.000 0.254 19 G HA3 0.089 4.049 3.960 0.000 0.000 0.254 19 G C 0.617 175.518 174.900 0.001 0.000 1.380 19 G CA -0.386 44.715 45.100 0.001 0.000 1.042 19 G HN 0.490 nan 8.290 nan 0.000 0.557 20 T N -0.756 113.798 114.554 0.001 0.000 2.857 20 T HA -0.021 4.329 4.350 0.000 0.000 0.266 20 T C 2.001 176.702 174.700 0.000 0.000 1.048 20 T CA 1.353 63.453 62.100 0.001 0.000 1.139 20 T CB 0.014 68.882 68.868 0.000 0.000 0.874 20 T HN 0.107 nan 8.240 nan 0.000 0.455 21 V N -0.478 119.436 119.914 0.000 0.000 3.137 21 V HA 0.313 4.433 4.120 0.000 0.000 0.236 21 V C 0.481 176.575 176.094 0.000 0.000 1.260 21 V CA 0.363 62.663 62.300 0.000 0.000 1.244 21 V CB 0.313 32.136 31.823 -0.000 0.000 1.016 21 V HN 0.298 nan 8.190 nan 0.000 0.477 22 M N 0.202 119.802 119.600 0.000 0.000 2.573 22 M HA 0.740 5.220 4.480 0.000 0.000 0.309 22 M C -0.352 175.949 176.300 0.001 0.000 1.202 22 M CA -0.392 54.909 55.300 0.000 0.000 0.975 22 M CB 1.294 33.894 32.600 0.000 0.000 1.600 22 M HN 0.193 nan 8.290 nan 0.000 0.479 23 A N 1.431 124.252 122.820 0.001 0.000 2.414 23 A HA 0.629 4.949 4.320 0.000 0.000 0.306 23 A C -0.888 176.697 177.584 0.002 0.000 1.054 23 A CA -0.802 51.236 52.037 0.002 0.000 0.724 23 A CB 1.522 20.523 19.000 0.002 0.000 1.267 23 A HN 0.785 nan 8.150 nan 0.000 0.418 24 K N 2.712 123.113 120.400 0.003 0.000 2.234 24 K HA 0.501 4.821 4.320 0.000 0.000 0.277 24 K C -1.052 175.551 176.600 0.004 0.000 1.038 24 K CA -0.477 55.812 56.287 0.003 0.000 0.888 24 K CB 0.424 32.926 32.500 0.003 0.000 1.091 24 K HN 0.537 nan 8.250 nan 0.000 0.467 25 I N 5.793 126.366 120.570 0.005 0.000 2.328 25 I HA 0.185 4.355 4.170 0.000 0.000 0.287 25 I C -0.296 175.827 176.117 0.009 0.000 1.012 25 I CA -0.877 60.427 61.300 0.007 0.000 1.195 25 I CB 1.061 39.065 38.000 0.007 0.000 1.350 25 I HN 0.296 nan 8.210 nan 0.000 0.464 26 V N 7.732 127.652 119.914 0.011 0.000 2.407 26 V HA 0.490 4.610 4.120 0.000 0.000 0.278 26 V C 0.381 176.487 176.094 0.019 0.000 1.037 26 V CA -0.332 61.976 62.300 0.014 0.000 0.900 26 V CB 1.363 33.194 31.823 0.012 0.000 0.983 26 V HN 0.656 nan 8.190 nan 0.000 0.459 27 M N 3.372 122.988 119.600 0.027 0.000 2.690 27 M HA 0.514 4.994 4.480 0.000 0.000 0.302 27 M C -1.099 175.230 176.300 0.050 0.000 1.234 27 M CA -0.630 54.692 55.300 0.037 0.000 0.853 27 M CB 2.473 35.099 32.600 0.043 0.000 1.748 27 M HN 0.645 nan 8.290 nan 0.000 0.469 28 D N 0.336 120.769 120.400 0.055 0.000 2.308 28 D HA 0.336 4.976 4.640 0.000 0.000 0.242 28 D C -1.924 174.437 176.300 0.103 0.000 1.059 28 D CA -0.214 53.821 54.000 0.058 0.000 0.830 28 D CB 1.075 41.888 40.800 0.021 0.000 1.161 28 D HN 0.477 nan 8.370 nan 0.000 0.494 29 Y N 4.120 124.420 120.300 -0.000 0.000 2.447 29 Y HA 0.263 4.813 4.550 -0.000 0.000 0.325 29 Y C -0.255 175.645 175.900 -0.000 0.000 0.976 29 Y CA -0.933 57.167 58.100 -0.000 0.000 1.280 29 Y CB 0.499 38.959 38.460 -0.000 0.000 1.104 29 Y HN 0.533 nan 8.280 nan 0.000 0.486 30 K N 4.746 124.827 120.400 -0.530 0.000 3.071 30 K HA -0.267 4.053 4.320 0.000 0.000 0.262 30 K C 0.992 177.468 176.600 -0.208 0.000 0.977 30 K CA 1.076 57.094 56.287 -0.448 0.000 0.721 30 K CB -1.592 30.473 32.500 -0.726 0.000 1.293 30 K HN 1.295 nan 8.250 nan 0.000 0.475 31 G N -1.333 107.404 108.800 -0.106 0.000 2.217 31 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 31 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 31 G C 0.186 175.085 174.900 -0.002 0.000 0.990 31 G CA 0.419 45.492 45.100 -0.044 0.000 0.627 31 G HN 0.339 nan 8.290 nan 0.000 0.522 32 T N 0.933 115.505 114.554 0.032 0.000 2.829 32 T HA 0.519 4.869 4.350 0.000 0.000 0.282 32 T C -0.040 174.709 174.700 0.082 0.000 0.990 32 T CA -0.156 61.988 62.100 0.074 0.000 1.028 32 T CB 2.144 71.092 68.868 0.133 0.000 0.951 32 T HN 0.410 nan 8.240 nan 0.000 0.460 33 E N 3.329 123.562 120.200 0.055 0.000 2.289 33 E HA 0.386 4.736 4.350 0.000 0.000 0.278 33 E C -0.891 175.738 176.600 0.048 0.000 1.032 33 E CA -0.457 55.971 56.400 0.047 0.000 0.854 33 E CB 0.472 30.190 29.700 0.029 0.000 1.046 33 E HN 0.473 nan 8.360 nan 0.000 0.409 34 L N 3.660 124.912 121.223 0.048 0.000 2.330 34 L HA 0.598 4.938 4.340 0.000 0.000 0.271 34 L C -0.885 175.997 176.870 0.020 0.000 1.013 34 L CA -1.264 53.595 54.840 0.031 0.000 0.816 34 L CB 1.971 44.048 42.059 0.030 0.000 1.287 34 L HN 0.347 nan 8.230 nan 0.000 0.435 35 V N 1.324 121.245 119.914 0.011 0.000 2.524 35 V HA 0.687 4.807 4.120 0.000 0.000 0.297 35 V C -0.257 175.839 176.094 0.002 0.000 1.035 35 V CA -0.494 61.811 62.300 0.008 0.000 0.867 35 V CB 1.607 33.434 31.823 0.007 0.000 1.004 35 V HN 0.862 nan 8.190 nan 0.000 0.426 36 A N 3.681 126.503 122.820 0.002 0.000 2.350 36 A HA 0.966 5.286 4.320 0.000 0.000 0.324 36 A C -0.060 177.524 177.584 0.000 0.000 1.118 36 A CA -0.374 51.662 52.037 -0.001 0.000 0.783 36 A CB 1.648 20.647 19.000 -0.002 0.000 1.236 36 A HN 1.419 nan 8.150 nan 0.000 0.457 37 A N 2.689 125.508 122.820 -0.001 0.000 2.293 37 A HA 0.671 4.991 4.320 0.000 0.000 0.312 37 A C -0.105 177.479 177.584 -0.001 0.000 1.309 37 A CA -0.423 51.613 52.037 -0.001 0.000 0.839 37 A CB -0.315 18.684 19.000 -0.001 0.000 1.155 37 A HN 1.389 nan 8.150 nan 0.000 0.501 38 I N -0.380 120.190 120.570 -0.001 0.000 3.294 38 I HA 0.802 4.972 4.170 0.000 0.000 0.311 38 I C 0.307 176.423 176.117 -0.000 0.000 1.111 38 I CA -0.902 60.397 61.300 -0.001 0.000 0.976 38 I CB 1.992 39.992 38.000 -0.001 0.000 1.260 38 I HN 0.459 nan 8.210 nan 0.000 0.474 39 T N -0.471 114.082 114.554 -0.001 0.000 2.899 39 T HA 0.327 4.677 4.350 0.000 0.000 0.295 39 T C 1.252 175.952 174.700 0.000 0.000 1.033 39 T CA -0.304 61.796 62.100 -0.000 0.000 1.084 39 T CB 1.037 69.905 68.868 -0.000 0.000 0.979 39 T HN 0.712 nan 8.240 nan 0.000 0.532 40 I N -1.144 119.426 120.570 0.000 0.000 2.454 40 I HA -0.035 4.135 4.170 0.000 0.000 0.254 40 I C 1.383 177.501 176.117 0.001 0.000 1.156 40 I CA 1.214 62.514 61.300 0.001 0.000 1.433 40 I CB -0.771 37.229 38.000 0.001 0.000 1.082 40 I HN 0.528 nan 8.210 nan 0.000 0.432 41 D N 1.625 122.026 120.400 0.000 0.000 2.149 41 D HA -0.156 4.484 4.640 0.000 0.000 0.198 41 D C 2.297 178.598 176.300 0.001 0.000 0.990 41 D CA 1.696 55.696 54.000 0.000 0.000 0.839 41 D CB -0.109 40.691 40.800 0.000 0.000 0.948 41 D HN 0.340 nan 8.370 nan 0.000 0.460 42 S N -0.398 115.302 115.700 0.000 0.000 2.387 42 S HA -0.079 4.391 4.470 0.000 0.000 0.226 42 S C 2.204 176.805 174.600 0.001 0.000 1.026 42 S CA 0.280 58.481 58.200 0.001 0.000 0.972 42 S CB -0.112 63.088 63.200 0.000 0.000 0.814 42 S HN 0.091 nan 8.310 nan 0.000 0.477 43 V N 2.058 121.973 119.914 0.001 0.000 2.332 43 V HA -0.224 3.896 4.120 0.000 0.000 0.248 43 V C 2.616 178.711 176.094 0.002 0.000 1.055 43 V CA 1.817 64.118 62.300 0.002 0.000 1.038 43 V CB -1.143 30.681 31.823 0.002 0.000 0.651 43 V HN 0.541 nan 8.190 nan 0.000 0.450 44 A N -0.072 122.749 122.820 0.002 0.000 1.873 44 A HA -0.250 4.070 4.320 0.000 0.000 0.215 44 A C 2.077 179.662 177.584 0.001 0.000 1.186 44 A CA 1.941 53.979 52.037 0.001 0.000 0.616 44 A CB -0.665 18.335 19.000 0.001 0.000 0.823 44 A HN 0.563 nan 8.150 nan 0.000 0.442 45 D N -0.440 119.961 120.400 0.001 0.000 2.117 45 D HA -0.107 4.533 4.640 0.000 0.000 0.197 45 D C 1.484 177.785 176.300 0.002 0.000 0.987 45 D CA 1.139 55.140 54.000 0.001 0.000 0.829 45 D CB -0.141 40.660 40.800 0.001 0.000 0.961 45 D HN 0.232 nan 8.370 nan 0.000 0.460 46 L N 0.166 121.390 121.223 0.002 0.000 2.492 46 L HA 0.117 4.457 4.340 0.000 0.000 0.223 46 L C 0.349 177.220 176.870 0.003 0.000 1.132 46 L CA 0.494 55.335 54.840 0.002 0.000 0.850 46 L CB -0.567 41.493 42.059 0.003 0.000 0.966 46 L HN 0.068 nan 8.230 nan 0.000 0.454 47 D N 0.012 120.413 120.400 0.003 0.000 2.697 47 D HA -0.238 4.402 4.640 0.000 0.000 0.238 47 D C -0.144 176.158 176.300 0.003 0.000 1.152 47 D CA 0.320 54.322 54.000 0.003 0.000 0.666 47 D CB -0.850 39.952 40.800 0.003 0.000 1.037 47 D HN 0.139 nan 8.370 nan 0.000 0.423 48 L N 0.105 121.330 121.223 0.004 0.000 2.455 48 L HA 0.371 4.711 4.340 0.000 0.000 0.272 48 L C 0.896 177.768 176.870 0.005 0.000 1.174 48 L CA -0.166 54.677 54.840 0.005 0.000 0.869 48 L CB 0.747 42.809 42.059 0.005 0.000 1.130 48 L HN 0.173 nan 8.230 nan 0.000 0.474 49 V N 1.531 121.448 119.914 0.005 0.000 3.114 49 V HA 0.601 4.721 4.120 0.000 0.000 0.308 49 V C -2.709 173.389 176.094 0.006 0.000 1.168 49 V CA -2.686 59.617 62.300 0.005 0.000 1.015 49 V CB 1.737 33.563 31.823 0.004 0.000 1.050 49 V HN 0.451 nan 8.190 nan 0.000 0.433 50 P HA 0.364 nan 4.420 nan 0.000 0.264 50 P C 0.997 178.301 177.300 0.006 0.000 1.183 50 P CA 1.989 65.093 63.100 0.006 0.000 0.763 50 P CB 0.730 32.433 31.700 0.005 0.000 0.807 51 G N 1.928 110.733 108.800 0.007 0.000 2.254 51 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 51 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 51 G C 0.008 174.913 174.900 0.008 0.000 1.003 51 G CA -0.333 44.771 45.100 0.007 0.000 0.622 51 G HN 0.508 nan 8.290 nan 0.000 0.507 52 D N 1.852 122.258 120.400 0.009 0.000 2.488 52 D HA 0.364 5.004 4.640 0.000 0.000 0.238 52 D C 0.607 176.915 176.300 0.014 0.000 1.138 52 D CA 0.432 54.438 54.000 0.010 0.000 0.873 52 D CB 0.654 41.459 40.800 0.010 0.000 1.183 52 D HN 0.118 nan 8.370 nan 0.000 0.458 53 K N 1.851 122.259 120.400 0.014 0.000 2.276 53 K HA 0.349 4.669 4.320 0.000 0.000 0.285 53 K C 0.011 176.623 176.600 0.020 0.000 1.062 53 K CA -0.542 55.756 56.287 0.019 0.000 0.918 53 K CB 1.067 33.578 32.500 0.017 0.000 1.055 53 K HN 0.301 nan 8.250 nan 0.000 0.477 54 V N -0.771 119.158 119.914 0.026 0.000 3.156 54 V HA 0.638 4.758 4.120 0.000 0.000 0.310 54 V C -0.351 175.759 176.094 0.027 0.000 1.234 54 V CA -0.879 61.434 62.300 0.022 0.000 1.065 54 V CB 2.129 33.963 31.823 0.018 0.000 1.088 54 V HN 0.565 nan 8.190 nan 0.000 0.451 55 T N 1.873 116.437 114.554 0.016 0.000 2.815 55 T HA 0.773 5.123 4.350 0.000 0.000 0.289 55 T C -0.037 174.661 174.700 -0.002 0.000 1.000 55 T CA 0.237 62.344 62.100 0.011 0.000 0.958 55 T CB 1.042 69.913 68.868 0.006 0.000 0.944 55 T HN 1.328 nan 8.240 nan 0.000 0.442 56 A N 3.478 126.290 122.820 -0.013 0.000 2.409 56 A HA 0.688 5.008 4.320 0.000 0.000 0.262 56 A C -0.426 177.133 177.584 -0.041 0.000 1.113 56 A CA -0.423 51.598 52.037 -0.027 0.000 0.790 56 A CB 0.119 19.096 19.000 -0.039 0.000 1.046 56 A HN 0.713 nan 8.150 nan 0.000 0.496 57 L N 3.559 124.763 121.223 -0.032 0.000 2.362 57 L HA 0.720 5.060 4.340 0.000 0.000 0.275 57 L C -1.049 175.802 176.870 -0.032 0.000 0.998 57 L CA -0.231 54.590 54.840 -0.032 0.000 0.820 57 L CB 2.159 44.206 42.059 -0.021 0.000 1.270 57 L HN 0.420 nan 8.230 nan 0.000 0.415 58 V N 4.593 124.485 119.914 -0.036 0.000 2.623 58 V HA 0.414 4.534 4.120 0.000 0.000 0.304 58 V C -0.159 175.919 176.094 -0.027 0.000 1.054 58 V CA -0.995 61.285 62.300 -0.032 0.000 0.882 58 V CB 1.685 33.485 31.823 -0.039 0.000 1.002 58 V HN 0.722 nan 8.190 nan 0.000 0.424 59 K N 2.402 122.790 120.400 -0.021 0.000 2.382 59 K HA 0.399 4.719 4.320 0.000 0.000 0.275 59 K C 1.386 177.976 176.600 -0.018 0.000 1.009 59 K CA 0.497 56.774 56.287 -0.017 0.000 0.970 59 K CB 1.303 33.795 32.500 -0.013 0.000 0.934 59 K HN 0.858 nan 8.250 nan 0.000 0.479 60 A N 2.561 125.371 122.820 -0.016 0.000 1.948 60 A HA -0.178 4.142 4.320 0.000 0.000 0.220 60 A C 1.826 179.402 177.584 -0.013 0.000 1.177 60 A CA 2.291 54.319 52.037 -0.015 0.000 0.636 60 A CB -0.991 18.001 19.000 -0.013 0.000 0.815 60 A HN 0.938 nan 8.150 nan 0.000 0.449 61 T N -3.014 111.533 114.554 -0.011 0.000 3.113 61 T HA 0.029 4.379 4.350 0.000 0.000 0.263 61 T C 0.934 175.628 174.700 -0.010 0.000 1.143 61 T CA 1.366 63.460 62.100 -0.009 0.000 1.090 61 T CB -0.038 68.825 68.868 -0.008 0.000 0.922 61 T HN 0.338 nan 8.240 nan 0.000 0.521 62 E N 0.213 120.406 120.200 -0.012 0.000 2.476 62 E HA 0.395 4.745 4.350 0.000 0.000 0.196 62 E C 0.027 176.619 176.600 -0.014 0.000 1.029 62 E CA -0.091 56.302 56.400 -0.012 0.000 0.896 62 E CB 0.271 29.963 29.700 -0.013 0.000 1.012 62 E HN 0.601 nan 8.360 nan 0.000 0.475 63 M N 1.119 120.710 119.600 -0.015 0.000 2.101 63 M HA 0.250 4.730 4.480 0.000 0.000 0.340 63 M C -0.520 175.773 176.300 -0.013 0.000 1.057 63 M CA -0.257 55.033 55.300 -0.016 0.000 0.984 63 M CB 0.945 33.532 32.600 -0.021 0.000 1.560 63 M HN -0.172 nan 8.290 nan 0.000 0.435 64 E N 2.458 122.651 120.200 -0.011 0.000 2.312 64 E HA 0.551 4.901 4.350 0.000 0.000 0.259 64 E C -1.229 175.367 176.600 -0.008 0.000 1.122 64 E CA -0.789 55.606 56.400 -0.008 0.000 0.922 64 E CB 2.021 31.717 29.700 -0.006 0.000 1.109 64 E HN 0.483 nan 8.360 nan 0.000 0.442 65 V N 2.256 122.166 119.914 -0.006 0.000 2.588 65 V HA 0.386 4.506 4.120 0.000 0.000 0.304 65 V C -0.595 175.498 176.094 -0.003 0.000 1.042 65 V CA -0.738 61.559 62.300 -0.004 0.000 0.877 65 V CB 1.329 33.150 31.823 -0.004 0.000 0.996 65 V HN 0.429 nan 8.190 nan 0.000 0.425 66 L N 4.042 125.264 121.223 -0.001 0.000 2.362 66 L HA 0.796 5.136 4.340 0.000 0.000 0.271 66 L C -0.365 176.506 176.870 0.001 0.000 1.002 66 L CA -0.563 54.277 54.840 -0.000 0.000 0.818 66 L CB 2.041 44.100 42.059 0.000 0.000 1.298 66 L HN 0.675 nan 8.230 nan 0.000 0.420 67 K N 0.000 120.401 120.400 0.001 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.288 56.287 0.002 0.000 0.838 67 K CB 0.000 32.501 32.500 0.001 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543