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_A 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 1.977 122.376 120.400 -0.001 0.000 2.202 2 K HA 0.671 4.991 4.320 0.000 0.000 0.264 2 K C -0.917 175.681 176.600 -0.003 0.000 1.010 2 K CA -0.110 56.176 56.287 -0.002 0.000 0.940 2 K CB 0.954 33.453 32.500 -0.002 0.000 0.983 2 K HN 0.469 nan 8.250 nan 0.000 0.475 3 I N 1.291 121.858 120.570 -0.004 0.000 2.436 3 I HA -0.005 4.166 4.170 0.000 0.000 0.289 3 I C 1.339 177.452 176.117 -0.007 0.000 1.010 3 I CA -0.309 60.987 61.300 -0.006 0.000 1.098 3 I CB 2.035 40.030 38.000 -0.008 0.000 1.266 3 I HN 0.744 nan 8.210 nan 0.000 0.434 4 S N 3.852 119.548 115.700 -0.007 0.000 2.382 4 S HA -0.069 4.401 4.470 0.000 0.000 0.228 4 S C 1.323 175.917 174.600 -0.009 0.000 1.027 4 S CA 0.535 58.731 58.200 -0.007 0.000 0.991 4 S CB -0.606 62.590 63.200 -0.006 0.000 0.823 4 S HN 0.815 nan 8.310 nan 0.000 0.469 5 G N 1.826 110.619 108.800 -0.011 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 0.739 175.629 174.900 -0.017 0.000 1.141 5 G CA -0.503 44.588 45.100 -0.015 0.000 0.967 5 G HN 0.285 nan 8.290 nan 0.000 0.435 6 R N 1.967 122.457 120.500 -0.017 0.000 2.193 6 R HA -0.000 4.340 4.340 0.000 0.000 0.213 6 R C 0.298 176.584 176.300 -0.024 0.000 1.055 6 R CA 0.323 56.413 56.100 -0.017 0.000 0.995 6 R CB 0.013 30.305 30.300 -0.014 0.000 0.893 6 R HN 0.510 nan 8.270 nan 0.000 0.459 7 N N 2.004 120.684 118.700 -0.033 0.000 2.426 7 N HA 0.141 4.881 4.740 0.000 0.000 0.257 7 N C -0.817 174.656 175.510 -0.062 0.000 1.002 7 N CA -0.131 52.890 53.050 -0.050 0.000 0.942 7 N CB 1.597 40.050 38.487 -0.057 0.000 1.112 7 N HN -0.213 nan 8.380 nan 0.000 0.499 8 K N 2.073 122.434 120.400 -0.066 0.000 2.358 8 K HA 0.517 4.837 4.320 0.000 0.000 0.260 8 K C -0.671 175.858 176.600 -0.118 0.000 0.956 8 K CA -0.205 56.040 56.287 -0.070 0.000 0.834 8 K CB 1.824 34.304 32.500 -0.033 0.000 1.102 8 K HN 0.332 nan 8.250 nan 0.000 0.431 9 L N 2.791 123.905 121.223 -0.182 0.000 2.343 9 L HA 0.385 4.725 4.340 0.000 0.000 0.278 9 L C -0.308 176.496 176.870 -0.109 0.000 0.996 9 L CA -0.678 53.943 54.840 -0.365 0.000 0.831 9 L CB 1.741 43.325 42.059 -0.793 0.000 1.232 9 L HN 0.506 nan 8.230 nan 0.000 0.413 10 E N 3.255 123.533 120.200 0.131 0.000 2.104 10 E HA 0.453 4.803 4.350 0.000 0.000 0.278 10 E C -0.250 176.523 176.600 0.290 0.000 1.127 10 E CA -0.187 56.319 56.400 0.177 0.000 0.897 10 E CB 1.141 30.932 29.700 0.151 0.000 1.043 10 E HN 0.657 nan 8.360 nan 0.000 0.410 11 A N 3.096 126.026 122.820 0.183 0.000 2.437 11 A HA 0.746 5.066 4.320 0.000 0.000 0.288 11 A C -0.382 177.259 177.584 0.095 0.000 1.201 11 A CA -0.642 51.511 52.037 0.193 0.000 0.795 11 A CB 1.880 20.979 19.000 0.165 0.000 1.359 11 A HN 0.406 nan 8.150 nan 0.000 0.435 12 T N 0.520 115.120 114.554 0.077 0.000 2.848 12 T HA 0.490 4.840 4.350 0.000 0.000 0.285 12 T C -0.584 174.138 174.700 0.037 0.000 0.995 12 T CA -0.320 61.807 62.100 0.044 0.000 0.970 12 T CB 1.331 70.217 68.868 0.030 0.000 0.976 12 T HN 0.515 nan 8.240 nan 0.000 0.441 13 V N 4.562 124.492 119.914 0.026 0.000 2.521 13 V HA 0.135 4.255 4.120 0.000 0.000 0.286 13 V C 1.204 177.309 176.094 0.017 0.000 1.034 13 V CA 0.309 62.621 62.300 0.021 0.000 1.045 13 V CB 0.716 32.548 31.823 0.015 0.000 0.974 13 V HN 0.837 nan 8.190 nan 0.000 0.480 14 K N 2.859 123.269 120.400 0.017 0.000 2.190 14 K HA 0.290 4.610 4.320 0.000 0.000 0.202 14 K C 0.212 176.818 176.600 0.010 0.000 1.045 14 K CA 0.464 56.759 56.287 0.013 0.000 0.976 14 K CB 0.534 33.042 32.500 0.014 0.000 0.849 14 K HN 0.713 nan 8.250 nan 0.000 0.468 15 E N 0.197 120.403 120.200 0.010 0.000 2.390 15 E HA 0.436 4.786 4.350 0.000 0.000 0.277 15 E C -1.347 175.258 176.600 0.007 0.000 0.939 15 E CA -0.494 55.910 56.400 0.008 0.000 0.769 15 E CB 2.832 32.536 29.700 0.007 0.000 1.251 15 E HN -0.032 nan 8.360 nan 0.000 0.450 16 I N 1.669 122.242 120.570 0.006 0.000 2.499 16 I HA 0.346 4.516 4.170 0.000 0.000 0.288 16 I C -1.014 175.105 176.117 0.004 0.000 1.048 16 I CA -0.994 60.309 61.300 0.005 0.000 1.062 16 I CB 2.013 40.015 38.000 0.004 0.000 1.238 16 I HN 0.151 nan 8.210 nan 0.000 0.426 17 V N 6.378 126.294 119.914 0.003 0.000 2.378 17 V HA 0.352 4.472 4.120 0.000 0.000 0.288 17 V C -0.130 175.965 176.094 0.002 0.000 1.016 17 V CA -0.810 61.492 62.300 0.003 0.000 0.840 17 V CB 1.609 33.434 31.823 0.003 0.000 0.994 17 V HN 0.613 nan 8.190 nan 0.000 0.431 18 K N 3.510 123.911 120.400 0.002 0.000 2.211 18 K HA 0.646 4.966 4.320 0.000 0.000 0.275 18 K C 0.504 177.105 176.600 0.001 0.000 1.024 18 K CA -0.247 56.041 56.287 0.001 0.000 0.887 18 K CB 2.090 34.590 32.500 0.001 0.000 1.084 18 K HN 0.830 nan 8.250 nan 0.000 0.463 19 G N 0.646 109.446 108.800 0.001 0.000 2.702 19 G HA2 0.085 4.045 3.960 0.000 0.000 0.254 19 G HA3 0.085 4.045 3.960 0.000 0.000 0.254 19 G C 0.601 175.502 174.900 0.000 0.000 1.380 19 G CA -0.355 44.745 45.100 0.001 0.000 1.042 19 G HN 0.473 nan 8.290 nan 0.000 0.557 20 T N -0.778 113.776 114.554 0.000 0.000 2.942 20 T HA 0.001 4.351 4.350 0.000 0.000 0.265 20 T C 2.022 176.722 174.700 -0.000 0.000 1.062 20 T CA 1.274 63.374 62.100 0.000 0.000 1.139 20 T CB 0.031 68.899 68.868 0.000 0.000 0.883 20 T HN 0.104 nan 8.240 nan 0.000 0.468 21 V N -0.376 119.538 119.914 -0.000 0.000 3.137 21 V HA 0.317 4.437 4.120 0.000 0.000 0.236 21 V C 0.472 176.566 176.094 -0.001 0.000 1.260 21 V CA 0.361 62.661 62.300 -0.000 0.000 1.244 21 V CB 0.306 32.129 31.823 -0.001 0.000 1.016 21 V HN 0.294 nan 8.190 nan 0.000 0.477 22 M N 0.247 119.847 119.600 -0.000 0.000 2.573 22 M HA 0.736 5.216 4.480 0.000 0.000 0.309 22 M C -0.364 175.936 176.300 -0.000 0.000 1.202 22 M CA -0.405 54.895 55.300 -0.001 0.000 0.975 22 M CB 1.279 33.879 32.600 -0.001 0.000 1.600 22 M HN 0.194 nan 8.290 nan 0.000 0.479 23 A N 1.533 124.353 122.820 -0.000 0.000 2.393 23 A HA 0.608 4.928 4.320 0.000 0.000 0.306 23 A C -0.827 176.758 177.584 0.001 0.000 1.050 23 A CA -0.807 51.230 52.037 0.000 0.000 0.724 23 A CB 1.443 20.443 19.000 0.001 0.000 1.248 23 A HN 0.788 nan 8.150 nan 0.000 0.424 24 K N 2.866 123.267 120.400 0.001 0.000 2.248 24 K HA 0.490 4.810 4.320 0.000 0.000 0.281 24 K C -1.026 175.576 176.600 0.003 0.000 1.054 24 K CA -0.454 55.834 56.287 0.002 0.000 0.903 24 K CB 0.404 32.905 32.500 0.002 0.000 1.077 24 K HN 0.537 nan 8.250 nan 0.000 0.474 25 I N 5.783 126.355 120.570 0.003 0.000 2.354 25 I HA 0.182 4.352 4.170 0.000 0.000 0.286 25 I C -0.321 175.801 176.117 0.007 0.000 1.007 25 I CA -0.876 60.427 61.300 0.005 0.000 1.167 25 I CB 1.112 39.114 38.000 0.004 0.000 1.320 25 I HN 0.299 nan 8.210 nan 0.000 0.458 26 V N 7.740 127.659 119.914 0.010 0.000 2.383 26 V HA 0.470 4.590 4.120 0.000 0.000 0.275 26 V C 0.392 176.498 176.094 0.019 0.000 1.036 26 V CA -0.300 62.008 62.300 0.013 0.000 0.889 26 V CB 1.332 33.162 31.823 0.012 0.000 0.985 26 V HN 0.653 nan 8.190 nan 0.000 0.459 27 M N 3.431 123.047 119.600 0.026 0.000 2.690 27 M HA 0.514 4.994 4.480 0.000 0.000 0.302 27 M C -1.039 175.294 176.300 0.055 0.000 1.234 27 M CA -0.640 54.684 55.300 0.039 0.000 0.853 27 M CB 2.420 35.046 32.600 0.043 0.000 1.748 27 M HN 0.633 nan 8.290 nan 0.000 0.469 28 D N 0.230 120.668 120.400 0.064 0.000 2.278 28 D HA 0.328 4.969 4.640 0.000 0.000 0.245 28 D C -1.947 174.432 176.300 0.131 0.000 1.052 28 D CA -0.177 53.866 54.000 0.071 0.000 0.834 28 D CB 1.066 41.886 40.800 0.033 0.000 1.194 28 D HN 0.450 nan 8.370 nan 0.000 0.481 29 Y N 4.020 124.320 120.300 -0.000 0.000 2.526 29 Y HA 0.257 4.806 4.550 -0.000 0.000 0.328 29 Y C -0.234 175.666 175.900 -0.000 0.000 0.995 29 Y CA -0.936 57.164 58.100 -0.000 0.000 1.304 29 Y CB 0.469 38.929 38.460 -0.000 0.000 1.096 29 Y HN 0.566 nan 8.280 nan 0.000 0.499 30 K N 4.278 124.414 120.400 -0.440 0.000 3.012 30 K HA -0.265 4.055 4.320 0.000 0.000 0.259 30 K C 0.979 177.481 176.600 -0.163 0.000 0.989 30 K CA 1.054 57.122 56.287 -0.366 0.000 0.728 30 K CB -1.585 30.569 32.500 -0.577 0.000 1.260 30 K HN 1.248 nan 8.250 nan 0.000 0.480 31 G N -1.479 107.271 108.800 -0.082 0.000 2.213 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 31 G C 0.184 175.086 174.900 0.004 0.000 0.991 31 G CA 0.290 45.370 45.100 -0.032 0.000 0.629 31 G HN 0.306 nan 8.290 nan 0.000 0.517 32 T N 0.964 115.539 114.554 0.035 0.000 2.837 32 T HA 0.518 4.868 4.350 0.000 0.000 0.285 32 T C -0.039 174.708 174.700 0.078 0.000 0.984 32 T CA -0.149 61.992 62.100 0.068 0.000 1.049 32 T CB 2.123 71.059 68.868 0.113 0.000 0.947 32 T HN 0.396 nan 8.240 nan 0.000 0.472 33 E N 3.191 123.423 120.200 0.053 0.000 2.289 33 E HA 0.391 4.742 4.350 0.000 0.000 0.278 33 E C -0.911 175.717 176.600 0.045 0.000 1.032 33 E CA -0.433 55.995 56.400 0.046 0.000 0.854 33 E CB 0.467 30.184 29.700 0.028 0.000 1.046 33 E HN 0.466 nan 8.360 nan 0.000 0.409 34 L N 3.722 124.972 121.223 0.045 0.000 2.330 34 L HA 0.598 4.938 4.340 0.000 0.000 0.271 34 L C -0.905 175.975 176.870 0.016 0.000 1.013 34 L CA -1.252 53.603 54.840 0.026 0.000 0.816 34 L CB 2.015 44.086 42.059 0.019 0.000 1.287 34 L HN 0.348 nan 8.230 nan 0.000 0.435 35 V N 1.403 121.320 119.914 0.006 0.000 2.482 35 V HA 0.672 4.792 4.120 0.000 0.000 0.295 35 V C -0.258 175.835 176.094 -0.002 0.000 1.026 35 V CA -0.500 61.802 62.300 0.004 0.000 0.856 35 V CB 1.659 33.484 31.823 0.004 0.000 1.001 35 V HN 0.855 nan 8.190 nan 0.000 0.424 36 A N 3.730 126.549 122.820 -0.002 0.000 2.330 36 A HA 0.952 5.272 4.320 0.000 0.000 0.327 36 A C -0.015 177.567 177.584 -0.003 0.000 1.155 36 A CA -0.361 51.673 52.037 -0.006 0.000 0.803 36 A CB 1.562 20.557 19.000 -0.008 0.000 1.208 36 A HN 1.394 nan 8.150 nan 0.000 0.477 37 A N 2.910 125.728 122.820 -0.004 0.000 2.277 37 A HA 0.660 4.980 4.320 0.000 0.000 0.318 37 A C -0.066 177.516 177.584 -0.004 0.000 1.339 37 A CA -0.431 51.604 52.037 -0.003 0.000 0.875 37 A CB -0.342 18.657 19.000 -0.003 0.000 1.158 37 A HN 1.370 nan 8.150 nan 0.000 0.514 38 I N -0.301 120.267 120.570 -0.003 0.000 3.294 38 I HA 0.801 4.971 4.170 0.000 0.000 0.311 38 I C 0.295 176.411 176.117 -0.002 0.000 1.111 38 I CA -0.871 60.427 61.300 -0.003 0.000 0.976 38 I CB 2.033 40.031 38.000 -0.003 0.000 1.260 38 I HN 0.463 nan 8.210 nan 0.000 0.474 39 T N -0.424 114.129 114.554 -0.002 0.000 2.899 39 T HA 0.319 4.669 4.350 0.000 0.000 0.295 39 T C 1.282 175.981 174.700 -0.001 0.000 1.033 39 T CA -0.279 61.820 62.100 -0.001 0.000 1.084 39 T CB 1.097 69.964 68.868 -0.002 0.000 0.979 39 T HN 0.725 nan 8.240 nan 0.000 0.532 40 I N -1.201 119.369 120.570 -0.001 0.000 2.454 40 I HA -0.041 4.129 4.170 0.000 0.000 0.254 40 I C 1.386 177.503 176.117 -0.000 0.000 1.156 40 I CA 1.286 62.586 61.300 -0.000 0.000 1.433 40 I CB -0.730 37.270 38.000 0.000 0.000 1.082 40 I HN 0.508 nan 8.210 nan 0.000 0.432 41 D N 1.652 122.052 120.400 -0.000 0.000 2.123 41 D HA -0.158 4.482 4.640 0.000 0.000 0.196 41 D C 2.330 178.630 176.300 -0.000 0.000 0.992 41 D CA 1.741 55.741 54.000 -0.000 0.000 0.833 41 D CB -0.137 40.663 40.800 -0.001 0.000 0.954 41 D HN 0.343 nan 8.370 nan 0.000 0.455 42 S N -0.420 115.279 115.700 -0.001 0.000 2.383 42 S HA -0.087 4.383 4.470 0.000 0.000 0.227 42 S C 2.205 176.805 174.600 -0.000 0.000 1.026 42 S CA 0.315 58.515 58.200 -0.001 0.000 0.981 42 S CB -0.143 63.056 63.200 -0.001 0.000 0.818 42 S HN 0.089 nan 8.310 nan 0.000 0.472 43 V N 2.049 121.963 119.914 0.000 0.000 2.332 43 V HA -0.230 3.890 4.120 0.000 0.000 0.248 43 V C 2.632 178.727 176.094 0.001 0.000 1.055 43 V CA 1.803 64.104 62.300 0.001 0.000 1.038 43 V CB -1.174 30.650 31.823 0.001 0.000 0.651 43 V HN 0.542 nan 8.190 nan 0.000 0.450 44 A N -0.046 122.775 122.820 0.001 0.000 1.873 44 A HA -0.274 4.047 4.320 0.000 0.000 0.215 44 A C 2.085 179.670 177.584 0.001 0.000 1.186 44 A CA 2.077 54.114 52.037 0.001 0.000 0.616 44 A CB -0.695 18.305 19.000 0.001 0.000 0.823 44 A HN 0.570 nan 8.150 nan 0.000 0.442 45 D N -0.403 119.997 120.400 0.001 0.000 2.097 45 D HA -0.105 4.535 4.640 0.000 0.000 0.195 45 D C 1.529 177.829 176.300 0.001 0.000 0.989 45 D CA 1.165 55.166 54.000 0.000 0.000 0.827 45 D CB -0.175 40.625 40.800 -0.000 0.000 0.966 45 D HN 0.234 nan 8.370 nan 0.000 0.456 46 L N 0.233 121.456 121.223 0.001 0.000 2.492 46 L HA 0.080 4.420 4.340 0.000 0.000 0.223 46 L C 0.477 177.348 176.870 0.002 0.000 1.132 46 L CA 0.533 55.374 54.840 0.002 0.000 0.850 46 L CB -0.452 41.608 42.059 0.001 0.000 0.966 46 L HN 0.059 nan 8.230 nan 0.000 0.454 47 D N 0.205 120.606 120.400 0.002 0.000 2.689 47 D HA -0.234 4.406 4.640 0.000 0.000 0.237 47 D C -0.072 176.230 176.300 0.003 0.000 1.148 47 D CA 0.397 54.399 54.000 0.002 0.000 0.656 47 D CB -0.966 39.835 40.800 0.002 0.000 1.050 47 D HN 0.130 nan 8.370 nan 0.000 0.426 48 L N -0.163 121.062 121.223 0.003 0.000 2.455 48 L HA 0.291 4.631 4.340 0.000 0.000 0.272 48 L C 1.025 177.898 176.870 0.005 0.000 1.174 48 L CA -0.067 54.776 54.840 0.004 0.000 0.869 48 L CB 0.770 42.831 42.059 0.004 0.000 1.130 48 L HN 0.136 nan 8.230 nan 0.000 0.474 49 V N 1.556 121.474 119.914 0.005 0.000 3.114 49 V HA 0.588 4.709 4.120 0.000 0.000 0.308 49 V C -2.719 173.379 176.094 0.007 0.000 1.168 49 V CA -2.675 59.628 62.300 0.005 0.000 1.015 49 V CB 1.763 33.588 31.823 0.005 0.000 1.050 49 V HN 0.453 nan 8.190 nan 0.000 0.433 50 P HA 0.365 nan 4.420 nan 0.000 0.264 50 P C 0.982 178.287 177.300 0.007 0.000 1.183 50 P CA 2.005 65.109 63.100 0.007 0.000 0.763 50 P CB 0.713 32.417 31.700 0.006 0.000 0.807 51 G N 1.845 110.650 108.800 0.009 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 -0.013 174.893 174.900 0.010 0.000 0.991 51 G CA -0.364 44.741 45.100 0.009 0.000 0.629 51 G HN 0.501 nan 8.290 nan 0.000 0.517 52 D N 1.687 122.094 120.400 0.011 0.000 2.424 52 D HA 0.387 5.027 4.640 0.000 0.000 0.244 52 D C 0.609 176.919 176.300 0.017 0.000 1.134 52 D CA 0.319 54.326 54.000 0.012 0.000 0.881 52 D CB 0.709 41.515 40.800 0.011 0.000 1.191 52 D HN 0.077 nan 8.370 nan 0.000 0.445 53 K N 1.750 122.161 120.400 0.017 0.000 2.258 53 K HA 0.350 4.670 4.320 0.000 0.000 0.284 53 K C 0.001 176.614 176.600 0.023 0.000 1.051 53 K CA -0.529 55.772 56.287 0.024 0.000 0.923 53 K CB 1.049 33.562 32.500 0.022 0.000 1.046 53 K HN 0.305 nan 8.250 nan 0.000 0.474 54 V N -0.843 119.089 119.914 0.029 0.000 3.167 54 V HA 0.622 4.742 4.120 0.000 0.000 0.310 54 V C -0.361 175.748 176.094 0.024 0.000 1.207 54 V CA -0.895 61.418 62.300 0.022 0.000 1.059 54 V CB 2.147 33.980 31.823 0.016 0.000 1.079 54 V HN 0.574 nan 8.190 nan 0.000 0.446 55 T N 2.055 116.615 114.554 0.010 0.000 2.786 55 T HA 0.773 5.123 4.350 0.000 0.000 0.283 55 T C 0.023 174.710 174.700 -0.021 0.000 0.992 55 T CA 0.246 62.345 62.100 -0.002 0.000 0.954 55 T CB 1.102 69.967 68.868 -0.004 0.000 0.934 55 T HN 1.346 nan 8.240 nan 0.000 0.440 56 A N 3.479 126.271 122.820 -0.046 0.000 2.366 56 A HA 0.687 5.007 4.320 0.000 0.000 0.272 56 A C -0.453 177.089 177.584 -0.070 0.000 1.135 56 A CA -0.451 51.550 52.037 -0.061 0.000 0.804 56 A CB 0.115 19.063 19.000 -0.087 0.000 1.064 56 A HN 0.712 nan 8.150 nan 0.000 0.499 57 L N 3.617 124.809 121.223 -0.051 0.000 2.362 57 L HA 0.724 5.064 4.340 0.000 0.000 0.275 57 L C -1.056 175.789 176.870 -0.042 0.000 0.998 57 L CA -0.237 54.576 54.840 -0.045 0.000 0.820 57 L CB 2.131 44.172 42.059 -0.030 0.000 1.270 57 L HN 0.423 nan 8.230 nan 0.000 0.415 58 V N 4.495 124.383 119.914 -0.044 0.000 2.638 58 V HA 0.431 4.551 4.120 0.000 0.000 0.306 58 V C -0.199 175.877 176.094 -0.029 0.000 1.052 58 V CA -0.992 61.286 62.300 -0.036 0.000 0.885 58 V CB 1.763 33.561 31.823 -0.043 0.000 0.999 58 V HN 0.725 nan 8.190 nan 0.000 0.424 59 K N 2.378 122.765 120.400 -0.022 0.000 2.326 59 K HA 0.427 4.747 4.320 0.000 0.000 0.275 59 K C 1.351 177.941 176.600 -0.017 0.000 1.018 59 K CA 0.446 56.723 56.287 -0.018 0.000 0.962 59 K CB 1.350 33.842 32.500 -0.014 0.000 0.953 59 K HN 0.860 nan 8.250 nan 0.000 0.475 60 A N 2.618 125.429 122.820 -0.015 0.000 1.948 60 A HA -0.175 4.145 4.320 0.000 0.000 0.220 60 A C 1.804 179.381 177.584 -0.011 0.000 1.177 60 A CA 2.288 54.317 52.037 -0.014 0.000 0.636 60 A CB -0.956 18.038 19.000 -0.011 0.000 0.815 60 A HN 0.931 nan 8.150 nan 0.000 0.449 61 T N -2.486 112.062 114.554 -0.010 0.000 3.160 61 T HA 0.068 4.418 4.350 0.000 0.000 0.257 61 T C 0.913 175.607 174.700 -0.009 0.000 1.147 61 T CA 1.162 63.257 62.100 -0.008 0.000 1.064 61 T CB -0.140 68.723 68.868 -0.007 0.000 0.949 61 T HN 0.637 nan 8.240 nan 0.000 0.526 62 E N 0.251 120.444 120.200 -0.011 0.000 2.501 62 E HA 0.324 4.674 4.350 0.000 0.000 0.200 62 E C -0.075 176.517 176.600 -0.013 0.000 1.016 62 E CA -0.256 56.137 56.400 -0.011 0.000 0.921 62 E CB 0.373 30.065 29.700 -0.012 0.000 1.034 62 E HN 0.507 nan 8.360 nan 0.000 0.468 63 M N 1.938 121.530 119.600 -0.013 0.000 2.114 63 M HA 0.244 4.724 4.480 0.000 0.000 0.332 63 M C -0.777 175.517 176.300 -0.010 0.000 1.014 63 M CA -0.292 55.000 55.300 -0.013 0.000 0.956 63 M CB 1.163 33.752 32.600 -0.017 0.000 1.551 63 M HN -0.149 nan 8.290 nan 0.000 0.427 64 E N 2.447 122.642 120.200 -0.008 0.000 2.280 64 E HA 0.550 4.901 4.350 0.000 0.000 0.264 64 E C -1.238 175.359 176.600 -0.005 0.000 1.064 64 E CA -0.827 55.570 56.400 -0.006 0.000 0.900 64 E CB 2.161 31.858 29.700 -0.005 0.000 1.123 64 E HN 0.483 nan 8.360 nan 0.000 0.418 65 V N 2.612 122.524 119.914 -0.003 0.000 2.540 65 V HA 0.361 4.481 4.120 0.000 0.000 0.302 65 V C -0.525 175.569 176.094 -0.000 0.000 1.035 65 V CA -0.711 61.588 62.300 -0.002 0.000 0.873 65 V CB 1.140 32.962 31.823 -0.001 0.000 0.992 65 V HN 0.425 nan 8.190 nan 0.000 0.428 66 L N 4.245 125.469 121.223 0.001 0.000 2.346 66 L HA 0.762 5.102 4.340 0.000 0.000 0.274 66 L C -0.298 176.574 176.870 0.002 0.000 1.007 66 L CA -0.601 54.240 54.840 0.001 0.000 0.818 66 L CB 1.925 43.985 42.059 0.002 0.000 1.284 66 L HN 0.640 nan 8.230 nan 0.000 0.424 67 K N 0.000 120.401 120.400 0.002 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 0.002 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543