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_K 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 1.908 122.306 120.400 -0.003 0.000 2.202 2 K HA 0.703 5.023 4.320 0.000 0.000 0.264 2 K C -0.981 175.616 176.600 -0.005 0.000 1.010 2 K CA -0.145 56.140 56.287 -0.003 0.000 0.940 2 K CB 1.005 33.504 32.500 -0.002 0.000 0.983 2 K HN 0.470 nan 8.250 nan 0.000 0.475 3 I N 1.280 121.846 120.570 -0.006 0.000 2.466 3 I HA -0.003 4.167 4.170 0.000 0.000 0.289 3 I C 1.249 177.361 176.117 -0.007 0.000 1.026 3 I CA -0.322 60.974 61.300 -0.007 0.000 1.078 3 I CB 2.077 40.071 38.000 -0.010 0.000 1.249 3 I HN 0.736 nan 8.210 nan 0.000 0.429 4 S N 3.739 119.435 115.700 -0.006 0.000 2.382 4 S HA -0.067 4.403 4.470 0.000 0.000 0.228 4 S C 1.312 175.908 174.600 -0.007 0.000 1.027 4 S CA 0.543 58.740 58.200 -0.006 0.000 0.991 4 S CB -0.566 62.631 63.200 -0.005 0.000 0.823 4 S HN 0.813 nan 8.310 nan 0.000 0.469 5 G N 1.891 110.685 108.800 -0.009 0.000 2.192 5 G HA2 0.142 4.102 3.960 0.000 0.000 0.258 5 G HA3 0.142 4.102 3.960 0.000 0.000 0.258 5 G C 0.773 175.666 174.900 -0.012 0.000 1.185 5 G CA -0.509 44.584 45.100 -0.012 0.000 0.976 5 G HN 0.269 nan 8.290 nan 0.000 0.446 6 R N 2.073 122.568 120.500 -0.009 0.000 2.148 6 R HA -0.020 4.321 4.340 0.000 0.000 0.223 6 R C 0.386 176.680 176.300 -0.010 0.000 1.088 6 R CA 0.404 56.500 56.100 -0.007 0.000 0.985 6 R CB -0.109 30.189 30.300 -0.003 0.000 0.880 6 R HN 0.512 nan 8.270 nan 0.000 0.451 7 N N 2.367 121.057 118.700 -0.016 0.000 2.406 7 N HA 0.091 4.831 4.740 0.000 0.000 0.251 7 N C -0.749 174.733 175.510 -0.046 0.000 1.069 7 N CA 0.066 53.101 53.050 -0.024 0.000 0.947 7 N CB 1.266 39.738 38.487 -0.026 0.000 1.111 7 N HN -0.181 nan 8.380 nan 0.000 0.497 8 K N 2.208 122.581 120.400 -0.045 0.000 2.339 8 K HA 0.477 4.797 4.320 0.000 0.000 0.264 8 K C -0.526 176.008 176.600 -0.110 0.000 0.986 8 K CA -0.199 56.048 56.287 -0.066 0.000 0.866 8 K CB 1.476 33.956 32.500 -0.034 0.000 1.103 8 K HN 0.337 nan 8.250 nan 0.000 0.441 9 L N 2.969 124.051 121.223 -0.234 0.000 2.318 9 L HA 0.395 4.735 4.340 0.000 0.000 0.277 9 L C -0.246 176.398 176.870 -0.377 0.000 1.008 9 L CA -0.676 53.842 54.840 -0.537 0.000 0.846 9 L CB 1.449 42.904 42.059 -1.006 0.000 1.220 9 L HN 0.478 nan 8.230 nan 0.000 0.423 10 E N 3.323 123.471 120.200 -0.087 0.000 2.104 10 E HA 0.466 4.816 4.350 0.000 0.000 0.278 10 E C -0.173 176.506 176.600 0.132 0.000 1.127 10 E CA -0.185 56.236 56.400 0.035 0.000 0.897 10 E CB 1.148 30.904 29.700 0.092 0.000 1.043 10 E HN 0.692 nan 8.360 nan 0.000 0.410 11 A N 3.042 125.888 122.820 0.043 0.000 2.443 11 A HA 0.737 5.057 4.320 0.000 0.000 0.278 11 A C -0.399 177.220 177.584 0.059 0.000 1.252 11 A CA -0.667 51.432 52.037 0.103 0.000 0.816 11 A CB 1.823 20.836 19.000 0.023 0.000 1.369 11 A HN 0.395 nan 8.150 nan 0.000 0.446 12 T N 0.607 115.198 114.554 0.062 0.000 2.824 12 T HA 0.490 4.840 4.350 0.000 0.000 0.282 12 T C -0.534 174.183 174.700 0.028 0.000 0.993 12 T CA -0.334 61.789 62.100 0.038 0.000 0.967 12 T CB 1.319 70.211 68.868 0.040 0.000 0.960 12 T HN 0.507 nan 8.240 nan 0.000 0.441 13 V N 4.220 124.144 119.914 0.016 0.000 2.529 13 V HA 0.137 4.257 4.120 0.000 0.000 0.292 13 V C 1.487 177.589 176.094 0.014 0.000 1.028 13 V CA 0.264 62.571 62.300 0.012 0.000 1.074 13 V CB 0.833 32.659 31.823 0.006 0.000 0.958 13 V HN 0.869 nan 8.190 nan 0.000 0.481 14 K N 3.732 124.141 120.400 0.015 0.000 2.190 14 K HA 0.209 4.529 4.320 0.000 0.000 0.202 14 K C 0.652 177.258 176.600 0.010 0.000 1.045 14 K CA 0.450 56.745 56.287 0.014 0.000 0.976 14 K CB 0.553 33.063 32.500 0.017 0.000 0.849 14 K HN 0.800 nan 8.250 nan 0.000 0.468 15 E N 0.015 120.220 120.200 0.008 0.000 2.392 15 E HA 0.350 4.700 4.350 0.000 0.000 0.279 15 E C -1.683 174.920 176.600 0.004 0.000 0.964 15 E CA -0.689 55.715 56.400 0.006 0.000 0.777 15 E CB 1.760 31.464 29.700 0.006 0.000 1.249 15 E HN 0.116 nan 8.360 nan 0.000 0.449 16 I N 2.861 123.432 120.570 0.003 0.000 2.478 16 I HA 0.328 4.499 4.170 0.000 0.000 0.287 16 I C -1.032 175.086 176.117 0.001 0.000 1.042 16 I CA -0.956 60.345 61.300 0.001 0.000 1.067 16 I CB 2.042 40.042 38.000 0.001 0.000 1.233 16 I HN 0.222 nan 8.210 nan 0.000 0.431 17 V N 6.386 126.301 119.914 0.001 0.000 2.378 17 V HA 0.367 4.487 4.120 0.000 0.000 0.288 17 V C -0.147 175.947 176.094 -0.000 0.000 1.016 17 V CA -0.804 61.496 62.300 0.001 0.000 0.840 17 V CB 1.591 33.414 31.823 0.001 0.000 0.994 17 V HN 0.608 nan 8.190 nan 0.000 0.431 18 K N 3.511 123.911 120.400 -0.000 0.000 2.213 18 K HA 0.661 4.981 4.320 0.000 0.000 0.270 18 K C 0.503 177.103 176.600 -0.000 0.000 1.002 18 K CA -0.259 56.027 56.287 -0.001 0.000 0.868 18 K CB 2.070 34.570 32.500 -0.001 0.000 1.093 18 K HN 0.824 nan 8.250 nan 0.000 0.454 19 G N 0.589 109.389 108.800 -0.001 0.000 2.671 19 G HA2 0.092 4.052 3.960 0.000 0.000 0.275 19 G HA3 0.092 4.052 3.960 0.000 0.000 0.275 19 G C 0.589 175.488 174.900 -0.001 0.000 1.368 19 G CA -0.418 44.682 45.100 -0.001 0.000 1.044 19 G HN 0.486 nan 8.290 nan 0.000 0.543 20 T N -0.754 113.800 114.554 -0.001 0.000 2.904 20 T HA -0.019 4.331 4.350 0.000 0.000 0.267 20 T C 2.012 176.711 174.700 -0.001 0.000 1.059 20 T CA 1.312 63.411 62.100 -0.001 0.000 1.137 20 T CB 0.021 68.888 68.868 -0.001 0.000 0.879 20 T HN 0.108 nan 8.240 nan 0.000 0.467 21 V N -0.458 119.455 119.914 -0.001 0.000 3.090 21 V HA 0.314 4.434 4.120 0.000 0.000 0.237 21 V C 0.450 176.543 176.094 -0.002 0.000 1.209 21 V CA 0.374 62.673 62.300 -0.002 0.000 1.209 21 V CB 0.311 32.133 31.823 -0.002 0.000 0.971 21 V HN 0.295 nan 8.190 nan 0.000 0.477 22 M N 0.247 119.846 119.600 -0.002 0.000 2.654 22 M HA 0.736 5.216 4.480 0.000 0.000 0.310 22 M C -0.382 175.916 176.300 -0.002 0.000 1.211 22 M CA -0.467 54.831 55.300 -0.003 0.000 0.947 22 M CB 1.255 33.853 32.600 -0.002 0.000 1.647 22 M HN 0.189 nan 8.290 nan 0.000 0.481 23 A N 1.586 124.405 122.820 -0.003 0.000 2.393 23 A HA 0.594 4.914 4.320 0.000 0.000 0.306 23 A C -0.777 176.805 177.584 -0.003 0.000 1.050 23 A CA -0.808 51.227 52.037 -0.003 0.000 0.724 23 A CB 1.343 20.341 19.000 -0.003 0.000 1.248 23 A HN 0.790 nan 8.150 nan 0.000 0.424 24 K N 2.946 123.345 120.400 -0.002 0.000 2.248 24 K HA 0.469 4.790 4.320 0.000 0.000 0.281 24 K C -0.976 175.623 176.600 -0.001 0.000 1.054 24 K CA -0.421 55.865 56.287 -0.001 0.000 0.903 24 K CB 0.362 32.862 32.500 0.000 0.000 1.077 24 K HN 0.529 nan 8.250 nan 0.000 0.474 25 I N 5.896 126.465 120.570 -0.003 0.000 2.359 25 I HA 0.177 4.347 4.170 0.000 0.000 0.284 25 I C -0.306 175.811 176.117 -0.001 0.000 1.018 25 I CA -0.864 60.434 61.300 -0.003 0.000 1.173 25 I CB 1.001 38.997 38.000 -0.007 0.000 1.326 25 I HN 0.298 nan 8.210 nan 0.000 0.462 26 V N 7.672 127.588 119.914 0.004 0.000 2.432 26 V HA 0.467 4.587 4.120 0.000 0.000 0.275 26 V C 0.400 176.502 176.094 0.012 0.000 1.043 26 V CA -0.288 62.017 62.300 0.008 0.000 0.925 26 V CB 1.456 33.285 31.823 0.010 0.000 0.985 26 V HN 0.644 nan 8.190 nan 0.000 0.466 27 M N 3.407 123.018 119.600 0.019 0.000 2.644 27 M HA 0.483 4.963 4.480 0.000 0.000 0.304 27 M C -1.119 175.213 176.300 0.055 0.000 1.215 27 M CA -0.649 54.668 55.300 0.029 0.000 0.871 27 M CB 2.406 35.015 32.600 0.015 0.000 1.740 27 M HN 0.639 nan 8.290 nan 0.000 0.464 28 D N 0.728 121.169 120.400 0.069 0.000 2.256 28 D HA 0.341 4.981 4.640 0.000 0.000 0.240 28 D C -1.957 174.443 176.300 0.167 0.000 1.062 28 D CA -0.034 54.019 54.000 0.088 0.000 0.832 28 D CB 0.897 41.729 40.800 0.054 0.000 1.135 28 D HN 0.436 nan 8.370 nan 0.000 0.484 29 Y N 4.050 124.350 120.300 -0.000 0.000 2.445 29 Y HA 0.247 4.797 4.550 -0.000 0.000 0.332 29 Y C -0.529 175.371 175.900 -0.000 0.000 1.037 29 Y CA -1.166 56.934 58.100 -0.000 0.000 1.296 29 Y CB 0.554 39.014 38.460 -0.000 0.000 1.099 29 Y HN 0.514 nan 8.280 nan 0.000 0.496 30 K N 4.686 124.917 120.400 -0.281 0.000 3.777 30 K HA -0.247 4.073 4.320 0.000 0.000 0.276 30 K C 1.023 177.500 176.600 -0.205 0.000 0.877 30 K CA 1.220 57.321 56.287 -0.310 0.000 0.724 30 K CB -1.434 30.753 32.500 -0.521 0.000 1.589 30 K HN 1.312 nan 8.250 nan 0.000 0.444 31 G N -0.793 107.947 108.800 -0.099 0.000 2.205 31 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 31 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 31 G C 0.156 175.037 174.900 -0.031 0.000 0.980 31 G CA 0.656 45.721 45.100 -0.058 0.000 0.632 31 G HN 0.434 nan 8.290 nan 0.000 0.533 32 T N 0.261 114.805 114.554 -0.018 0.000 2.856 32 T HA 0.561 4.911 4.350 0.000 0.000 0.283 32 T C -0.379 174.364 174.700 0.072 0.000 1.008 32 T CA -0.361 61.757 62.100 0.031 0.000 0.997 32 T CB 2.525 71.424 68.868 0.051 0.000 0.992 32 T HN 0.375 nan 8.240 nan 0.000 0.454 33 E N 2.654 122.887 120.200 0.055 0.000 2.227 33 E HA 0.471 4.821 4.350 0.000 0.000 0.282 33 E C -0.961 175.675 176.600 0.060 0.000 1.015 33 E CA -0.503 55.930 56.400 0.055 0.000 0.823 33 E CB 0.555 30.274 29.700 0.033 0.000 1.081 33 E HN 0.448 nan 8.360 nan 0.000 0.396 34 L N 3.460 124.718 121.223 0.058 0.000 2.330 34 L HA 0.611 4.951 4.340 0.000 0.000 0.271 34 L C -0.845 176.035 176.870 0.017 0.000 1.013 34 L CA -1.230 53.631 54.840 0.035 0.000 0.816 34 L CB 1.958 44.026 42.059 0.017 0.000 1.287 34 L HN 0.341 nan 8.230 nan 0.000 0.435 35 V N 1.210 121.128 119.914 0.007 0.000 2.569 35 V HA 0.696 4.817 4.120 0.000 0.000 0.301 35 V C -0.336 175.755 176.094 -0.005 0.000 1.044 35 V CA -0.486 61.816 62.300 0.002 0.000 0.874 35 V CB 1.662 33.488 31.823 0.005 0.000 1.002 35 V HN 0.864 nan 8.190 nan 0.000 0.424 36 A N 3.665 126.480 122.820 -0.008 0.000 2.350 36 A HA 0.976 5.296 4.320 0.000 0.000 0.324 36 A C -0.130 177.449 177.584 -0.009 0.000 1.118 36 A CA -0.371 51.659 52.037 -0.012 0.000 0.783 36 A CB 1.717 20.705 19.000 -0.019 0.000 1.236 36 A HN 1.442 nan 8.150 nan 0.000 0.457 37 A N 2.600 125.415 122.820 -0.008 0.000 2.293 37 A HA 0.672 4.992 4.320 0.000 0.000 0.312 37 A C -0.112 177.467 177.584 -0.007 0.000 1.309 37 A CA -0.421 51.612 52.037 -0.006 0.000 0.839 37 A CB -0.265 18.732 19.000 -0.005 0.000 1.155 37 A HN 1.426 nan 8.150 nan 0.000 0.501 38 I N -0.346 120.220 120.570 -0.007 0.000 3.294 38 I HA 0.812 4.982 4.170 0.000 0.000 0.311 38 I C 0.258 176.371 176.117 -0.006 0.000 1.111 38 I CA -0.898 60.397 61.300 -0.008 0.000 0.976 38 I CB 2.010 40.005 38.000 -0.009 0.000 1.260 38 I HN 0.457 nan 8.210 nan 0.000 0.474 39 T N -0.514 114.037 114.554 -0.006 0.000 2.904 39 T HA 0.342 4.692 4.350 0.000 0.000 0.290 39 T C 1.262 175.960 174.700 -0.004 0.000 1.018 39 T CA -0.324 61.773 62.100 -0.005 0.000 1.075 39 T CB 1.209 70.074 68.868 -0.004 0.000 0.986 39 T HN 0.732 nan 8.240 nan 0.000 0.523 40 I N -1.263 119.305 120.570 -0.003 0.000 2.454 40 I HA -0.033 4.137 4.170 0.000 0.000 0.254 40 I C 1.538 177.654 176.117 -0.003 0.000 1.156 40 I CA 1.278 62.576 61.300 -0.003 0.000 1.433 40 I CB -0.613 37.385 38.000 -0.002 0.000 1.082 40 I HN 0.451 nan 8.210 nan 0.000 0.432 41 D N 1.627 122.025 120.400 -0.003 0.000 2.133 41 D HA -0.163 4.477 4.640 0.000 0.000 0.195 41 D C 2.400 178.697 176.300 -0.004 0.000 0.997 41 D CA 1.762 55.760 54.000 -0.003 0.000 0.840 41 D CB -0.094 40.704 40.800 -0.003 0.000 0.947 41 D HN 0.373 nan 8.370 nan 0.000 0.452 42 S N -0.722 114.976 115.700 -0.005 0.000 2.383 42 S HA -0.089 4.381 4.470 0.000 0.000 0.227 42 S C 2.238 176.835 174.600 -0.005 0.000 1.026 42 S CA 0.398 58.595 58.200 -0.005 0.000 0.981 42 S CB -0.124 63.072 63.200 -0.007 0.000 0.818 42 S HN 0.084 nan 8.310 nan 0.000 0.472 43 V N 2.060 121.971 119.914 -0.004 0.000 2.287 43 V HA -0.245 3.875 4.120 0.000 0.000 0.248 43 V C 2.633 178.725 176.094 -0.003 0.000 1.053 43 V CA 1.851 64.148 62.300 -0.004 0.000 1.027 43 V CB -1.187 30.634 31.823 -0.003 0.000 0.646 43 V HN 0.545 nan 8.190 nan 0.000 0.447 44 A N -0.118 122.700 122.820 -0.003 0.000 1.873 44 A HA -0.274 4.046 4.320 0.000 0.000 0.215 44 A C 2.083 179.666 177.584 -0.003 0.000 1.186 44 A CA 2.068 54.103 52.037 -0.002 0.000 0.616 44 A CB -0.699 18.300 19.000 -0.002 0.000 0.823 44 A HN 0.569 nan 8.150 nan 0.000 0.442 45 D N -0.458 119.941 120.400 -0.003 0.000 2.097 45 D HA -0.106 4.534 4.640 0.000 0.000 0.195 45 D C 1.512 177.810 176.300 -0.003 0.000 0.989 45 D CA 1.123 55.121 54.000 -0.003 0.000 0.827 45 D CB -0.155 40.642 40.800 -0.004 0.000 0.966 45 D HN 0.229 nan 8.370 nan 0.000 0.456 46 L N 0.298 121.518 121.223 -0.004 0.000 2.492 46 L HA 0.082 4.422 4.340 0.000 0.000 0.223 46 L C 0.485 177.353 176.870 -0.003 0.000 1.132 46 L CA 0.543 55.381 54.840 -0.004 0.000 0.850 46 L CB -0.430 41.625 42.059 -0.006 0.000 0.966 46 L HN 0.063 nan 8.230 nan 0.000 0.454 47 D N 0.331 120.730 120.400 -0.003 0.000 2.699 47 D HA -0.229 4.411 4.640 0.000 0.000 0.239 47 D C -0.083 176.216 176.300 -0.001 0.000 1.136 47 D CA 0.401 54.400 54.000 -0.002 0.000 0.668 47 D CB -0.917 39.883 40.800 -0.001 0.000 1.060 47 D HN 0.132 nan 8.370 nan 0.000 0.429 48 L N -0.041 121.180 121.223 -0.002 0.000 2.455 48 L HA 0.308 4.648 4.340 0.000 0.000 0.272 48 L C 1.031 177.901 176.870 -0.001 0.000 1.174 48 L CA -0.144 54.695 54.840 -0.002 0.000 0.869 48 L CB 0.925 42.983 42.059 -0.003 0.000 1.130 48 L HN 0.111 nan 8.230 nan 0.000 0.474 49 V N 1.596 121.510 119.914 0.000 0.000 3.049 49 V HA 0.577 4.697 4.120 0.000 0.000 0.309 49 V C -2.729 173.366 176.094 0.003 0.000 1.148 49 V CA -2.685 59.616 62.300 0.002 0.000 0.990 49 V CB 1.795 33.620 31.823 0.002 0.000 1.039 49 V HN 0.457 nan 8.190 nan 0.000 0.430 50 P HA 0.350 nan 4.420 nan 0.000 0.264 50 P C 1.006 178.310 177.300 0.006 0.000 1.183 50 P CA 2.090 65.194 63.100 0.005 0.000 0.763 50 P CB 0.680 32.383 31.700 0.005 0.000 0.807 51 G N 1.835 110.640 108.800 0.008 0.000 2.213 51 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 51 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 51 G C -0.028 174.878 174.900 0.009 0.000 0.991 51 G CA -0.356 44.750 45.100 0.009 0.000 0.629 51 G HN 0.506 nan 8.290 nan 0.000 0.517 52 D N 1.604 122.009 120.400 0.007 0.000 2.424 52 D HA 0.336 4.976 4.640 0.000 0.000 0.244 52 D C 0.635 176.940 176.300 0.009 0.000 1.134 52 D CA 0.296 54.300 54.000 0.006 0.000 0.881 52 D CB 0.732 41.534 40.800 0.003 0.000 1.191 52 D HN 0.085 nan 8.370 nan 0.000 0.445 53 K N 1.673 122.078 120.400 0.009 0.000 2.349 53 K HA 0.269 4.589 4.320 0.000 0.000 0.288 53 K C -0.045 176.558 176.600 0.005 0.000 1.058 53 K CA -0.346 55.948 56.287 0.012 0.000 0.953 53 K CB 0.935 33.444 32.500 0.013 0.000 0.997 53 K HN 0.318 nan 8.250 nan 0.000 0.477 54 V N -0.333 119.582 119.914 0.001 0.000 3.160 54 V HA 0.589 4.709 4.120 0.000 0.000 0.310 54 V C -0.361 175.717 176.094 -0.026 0.000 1.181 54 V CA -0.882 61.410 62.300 -0.012 0.000 1.047 54 V CB 2.152 33.965 31.823 -0.017 0.000 1.068 54 V HN 0.564 nan 8.190 nan 0.000 0.441 55 T N 2.270 116.801 114.554 -0.038 0.000 2.809 55 T HA 0.758 5.108 4.350 0.000 0.000 0.296 55 T C 0.045 174.696 174.700 -0.082 0.000 1.015 55 T CA 0.258 62.321 62.100 -0.062 0.000 0.954 55 T CB 0.972 69.813 68.868 -0.045 0.000 0.950 55 T HN 1.348 nan 8.240 nan 0.000 0.450 56 A N 3.644 126.385 122.820 -0.132 0.000 2.409 56 A HA 0.656 4.976 4.320 0.000 0.000 0.262 56 A C -0.357 177.157 177.584 -0.117 0.000 1.113 56 A CA -0.433 51.528 52.037 -0.128 0.000 0.790 56 A CB 0.064 18.960 19.000 -0.173 0.000 1.046 56 A HN 0.712 nan 8.150 nan 0.000 0.496 57 L N 3.775 124.951 121.223 -0.078 0.000 2.341 57 L HA 0.724 5.064 4.340 0.000 0.000 0.278 57 L C -0.969 175.871 176.870 -0.049 0.000 1.005 57 L CA -0.216 54.588 54.840 -0.060 0.000 0.818 57 L CB 2.104 44.138 42.059 -0.043 0.000 1.259 57 L HN 0.417 nan 8.230 nan 0.000 0.418 58 V N 4.609 124.497 119.914 -0.044 0.000 2.623 58 V HA 0.408 4.528 4.120 0.000 0.000 0.304 58 V C -0.168 175.913 176.094 -0.022 0.000 1.054 58 V CA -1.017 61.264 62.300 -0.031 0.000 0.882 58 V CB 1.651 33.455 31.823 -0.032 0.000 1.002 58 V HN 0.730 nan 8.190 nan 0.000 0.424 59 K N 2.442 122.832 120.400 -0.017 0.000 2.382 59 K HA 0.403 4.723 4.320 0.000 0.000 0.275 59 K C 1.390 177.985 176.600 -0.009 0.000 1.009 59 K CA 0.503 56.783 56.287 -0.012 0.000 0.970 59 K CB 1.309 33.803 32.500 -0.010 0.000 0.934 59 K HN 0.854 nan 8.250 nan 0.000 0.479 60 A N 2.533 125.349 122.820 -0.006 0.000 1.948 60 A HA -0.177 4.143 4.320 0.000 0.000 0.220 60 A C 1.825 179.408 177.584 -0.003 0.000 1.177 60 A CA 2.286 54.321 52.037 -0.004 0.000 0.636 60 A CB -1.026 17.972 19.000 -0.002 0.000 0.815 60 A HN 0.941 nan 8.150 nan 0.000 0.449 61 T N -2.939 111.613 114.554 -0.003 0.000 3.113 61 T HA 0.034 4.384 4.350 0.000 0.000 0.263 61 T C 0.844 175.542 174.700 -0.003 0.000 1.143 61 T CA 1.379 63.478 62.100 -0.003 0.000 1.090 61 T CB -0.050 68.817 68.868 -0.003 0.000 0.922 61 T HN 0.349 nan 8.240 nan 0.000 0.521 62 E N 0.246 120.444 120.200 -0.004 0.000 2.501 62 E HA 0.410 4.760 4.350 0.000 0.000 0.200 62 E C -0.093 176.505 176.600 -0.004 0.000 1.016 62 E CA -0.089 56.308 56.400 -0.004 0.000 0.921 62 E CB 0.337 30.032 29.700 -0.007 0.000 1.034 62 E HN 0.599 nan 8.360 nan 0.000 0.468 63 M N 0.975 120.574 119.600 -0.002 0.000 2.167 63 M HA 0.292 4.772 4.480 0.000 0.000 0.333 63 M C -0.645 175.656 176.300 0.002 0.000 1.030 63 M CA -0.297 55.003 55.300 0.000 0.000 0.963 63 M CB 1.116 33.716 32.600 0.001 0.000 1.589 63 M HN -0.161 nan 8.290 nan 0.000 0.431 64 E N 2.395 122.597 120.200 0.004 0.000 2.280 64 E HA 0.584 4.934 4.350 0.000 0.000 0.261 64 E C -1.271 175.333 176.600 0.006 0.000 1.088 64 E CA -0.887 55.515 56.400 0.004 0.000 0.915 64 E CB 2.221 31.924 29.700 0.004 0.000 1.141 64 E HN 0.479 nan 8.360 nan 0.000 0.433 65 V N 2.281 122.198 119.914 0.006 0.000 2.588 65 V HA 0.372 4.492 4.120 0.000 0.000 0.304 65 V C -0.543 175.555 176.094 0.006 0.000 1.042 65 V CA -0.709 61.596 62.300 0.007 0.000 0.877 65 V CB 1.275 33.102 31.823 0.007 0.000 0.996 65 V HN 0.428 nan 8.190 nan 0.000 0.425 66 L N 4.285 125.512 121.223 0.007 0.000 2.346 66 L HA 0.773 5.113 4.340 0.000 0.000 0.274 66 L C -0.299 176.574 176.870 0.006 0.000 1.007 66 L CA -0.571 54.273 54.840 0.006 0.000 0.818 66 L CB 2.010 44.073 42.059 0.007 0.000 1.284 66 L HN 0.666 nan 8.230 nan 0.000 0.424 67 K N 0.000 120.403 120.400 0.005 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.289 56.287 0.004 0.000 0.838 67 K CB 0.000 32.502 32.500 0.004 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543