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_J 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 0.927 121.327 120.400 -0.002 0.000 2.508 2 K HA 0.839 5.159 4.320 -0.000 0.000 0.260 2 K C -1.633 174.965 176.600 -0.003 0.000 0.949 2 K CA -0.798 55.488 56.287 -0.002 0.000 0.834 2 K CB 3.632 36.131 32.500 -0.001 0.000 1.365 2 K HN 0.689 nan 8.250 nan 0.000 0.437 3 I N 0.988 121.556 120.570 -0.005 0.000 2.509 3 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 3 I C 1.049 177.162 176.117 -0.007 0.000 1.020 3 I CA -0.105 61.192 61.300 -0.006 0.000 1.088 3 I CB 1.990 39.985 38.000 -0.008 0.000 1.267 3 I HN 0.802 nan 8.210 nan 0.000 0.430 4 S N 4.467 120.163 115.700 -0.006 0.000 2.382 4 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 4 S C 1.248 175.843 174.600 -0.009 0.000 1.027 4 S CA 0.479 58.675 58.200 -0.007 0.000 0.991 4 S CB -0.974 62.223 63.200 -0.006 0.000 0.823 4 S HN 0.917 nan 8.310 nan 0.000 0.469 5 G N 1.983 110.776 108.800 -0.011 0.000 2.097 5 G HA2 0.087 4.047 3.960 -0.000 0.000 0.256 5 G HA3 0.087 4.047 3.960 -0.000 0.000 0.256 5 G C 0.757 175.648 174.900 -0.016 0.000 1.082 5 G CA -0.446 44.646 45.100 -0.014 0.000 0.956 5 G HN 0.281 nan 8.290 nan 0.000 0.420 6 R N 1.988 122.479 120.500 -0.015 0.000 2.153 6 R HA -0.005 4.335 4.340 -0.000 0.000 0.218 6 R C 0.377 176.666 176.300 -0.019 0.000 1.072 6 R CA 0.358 56.450 56.100 -0.014 0.000 0.990 6 R CB -0.008 30.286 30.300 -0.010 0.000 0.889 6 R HN 0.521 nan 8.270 nan 0.000 0.452 7 N N 2.171 120.854 118.700 -0.029 0.000 2.462 7 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 7 N C -0.816 174.658 175.510 -0.061 0.000 1.010 7 N CA -0.074 52.950 53.050 -0.043 0.000 0.939 7 N CB 1.424 39.880 38.487 -0.050 0.000 1.127 7 N HN -0.212 nan 8.380 nan 0.000 0.509 8 K N 1.926 122.291 120.400 -0.059 0.000 2.307 8 K HA 0.451 4.770 4.320 -0.000 0.000 0.263 8 K C -0.847 175.686 176.600 -0.111 0.000 0.973 8 K CA -0.397 55.850 56.287 -0.066 0.000 0.846 8 K CB 1.307 33.790 32.500 -0.029 0.000 1.100 8 K HN 0.259 nan 8.250 nan 0.000 0.438 9 L N 2.960 124.063 121.223 -0.200 0.000 2.342 9 L HA 0.305 4.645 4.340 -0.000 0.000 0.276 9 L C -0.441 176.319 176.870 -0.183 0.000 0.997 9 L CA -0.313 54.270 54.840 -0.427 0.000 0.838 9 L CB 1.528 43.035 42.059 -0.920 0.000 1.224 9 L HN 0.549 nan 8.230 nan 0.000 0.416 10 E N 2.670 122.930 120.200 0.098 0.000 2.220 10 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 10 E C -0.272 176.491 176.600 0.272 0.000 1.099 10 E CA -0.058 56.436 56.400 0.156 0.000 0.907 10 E CB 0.800 30.591 29.700 0.152 0.000 1.022 10 E HN 0.652 nan 8.360 nan 0.000 0.428 11 A N 3.088 126.002 122.820 0.156 0.000 2.483 11 A HA 0.750 5.070 4.320 -0.000 0.000 0.286 11 A C -0.530 177.108 177.584 0.090 0.000 1.207 11 A CA -0.724 51.418 52.037 0.176 0.000 0.764 11 A CB 1.915 20.996 19.000 0.136 0.000 1.341 11 A HN 0.420 nan 8.150 nan 0.000 0.428 12 T N 0.638 115.238 114.554 0.077 0.000 2.824 12 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 12 T C -0.459 174.263 174.700 0.036 0.000 0.993 12 T CA -0.329 61.799 62.100 0.046 0.000 0.967 12 T CB 1.332 70.222 68.868 0.036 0.000 0.960 12 T HN 0.530 nan 8.240 nan 0.000 0.441 13 V N 4.390 124.319 119.914 0.025 0.000 2.572 13 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 13 V C 1.146 177.250 176.094 0.017 0.000 1.039 13 V CA 0.310 62.621 62.300 0.019 0.000 1.055 13 V CB 0.757 32.587 31.823 0.013 0.000 0.969 13 V HN 0.850 nan 8.190 nan 0.000 0.482 14 K N 2.876 123.285 120.400 0.016 0.000 2.329 14 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 14 K C 0.492 177.098 176.600 0.010 0.000 1.085 14 K CA 0.205 56.501 56.287 0.014 0.000 0.961 14 K CB 0.979 33.488 32.500 0.015 0.000 0.971 14 K HN 0.771 nan 8.250 nan 0.000 0.502 15 E N 0.616 120.821 120.200 0.009 0.000 2.372 15 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 15 E C -1.690 174.913 176.600 0.006 0.000 0.946 15 E CA -0.522 55.882 56.400 0.007 0.000 0.769 15 E CB 1.880 31.584 29.700 0.007 0.000 1.230 15 E HN -0.023 nan 8.360 nan 0.000 0.442 16 I N 3.235 123.808 120.570 0.004 0.000 2.468 16 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 16 I C -0.945 175.174 176.117 0.003 0.000 1.039 16 I CA -0.987 60.315 61.300 0.003 0.000 1.074 16 I CB 1.980 39.982 38.000 0.003 0.000 1.228 16 I HN 0.237 nan 8.210 nan 0.000 0.436 17 V N 6.542 126.457 119.914 0.002 0.000 2.328 17 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 17 V C 0.066 176.161 176.094 0.001 0.000 1.021 17 V CA -0.744 61.557 62.300 0.002 0.000 0.838 17 V CB 1.148 32.972 31.823 0.002 0.000 0.999 17 V HN 0.603 nan 8.190 nan 0.000 0.447 18 K N 3.710 124.110 120.400 0.001 0.000 2.234 18 K HA 0.612 4.931 4.320 -0.000 0.000 0.277 18 K C 0.578 177.179 176.600 0.000 0.000 1.038 18 K CA -0.202 56.086 56.287 0.000 0.000 0.888 18 K CB 1.991 34.491 32.500 0.000 0.000 1.091 18 K HN 0.825 nan 8.250 nan 0.000 0.467 19 G N 0.685 109.485 108.800 -0.000 0.000 2.702 19 G HA2 0.069 4.029 3.960 -0.000 0.000 0.254 19 G HA3 0.069 4.029 3.960 -0.000 0.000 0.254 19 G C 0.603 175.503 174.900 -0.000 0.000 1.380 19 G CA -0.339 44.761 45.100 -0.000 0.000 1.042 19 G HN 0.467 nan 8.290 nan 0.000 0.557 20 T N -0.818 113.736 114.554 -0.000 0.000 2.985 20 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 20 T C 1.947 176.647 174.700 -0.001 0.000 1.076 20 T CA 1.126 63.226 62.100 -0.000 0.000 1.135 20 T CB 0.074 68.942 68.868 -0.000 0.000 0.890 20 T HN 0.106 nan 8.240 nan 0.000 0.480 21 V N -0.413 119.501 119.914 -0.001 0.000 3.058 21 V HA 0.326 4.446 4.120 -0.000 0.000 0.233 21 V C 0.450 176.543 176.094 -0.001 0.000 1.255 21 V CA 0.314 62.614 62.300 -0.001 0.000 1.267 21 V CB 0.343 32.166 31.823 -0.001 0.000 1.049 21 V HN 0.284 nan 8.190 nan 0.000 0.486 22 M N 0.285 119.884 119.600 -0.001 0.000 2.573 22 M HA 0.734 5.214 4.480 -0.000 0.000 0.309 22 M C -0.350 175.949 176.300 -0.001 0.000 1.202 22 M CA -0.335 54.964 55.300 -0.002 0.000 0.975 22 M CB 1.284 33.882 32.600 -0.002 0.000 1.600 22 M HN 0.217 nan 8.290 nan 0.000 0.479 23 A N 1.566 124.385 122.820 -0.002 0.000 2.393 23 A HA 0.626 4.946 4.320 -0.000 0.000 0.306 23 A C -0.862 176.721 177.584 -0.001 0.000 1.050 23 A CA -0.799 51.237 52.037 -0.001 0.000 0.724 23 A CB 1.488 20.487 19.000 -0.001 0.000 1.248 23 A HN 0.790 nan 8.150 nan 0.000 0.424 24 K N 2.742 123.142 120.400 -0.001 0.000 2.211 24 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 24 K C -1.060 175.540 176.600 0.000 0.000 1.024 24 K CA -0.488 55.799 56.287 -0.000 0.000 0.887 24 K CB 0.484 32.985 32.500 0.001 0.000 1.084 24 K HN 0.546 nan 8.250 nan 0.000 0.463 25 I N 5.631 126.200 120.570 -0.000 0.000 2.354 25 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 25 I C -0.332 175.786 176.117 0.003 0.000 1.007 25 I CA -0.887 60.413 61.300 0.001 0.000 1.167 25 I CB 1.149 39.148 38.000 -0.001 0.000 1.320 25 I HN 0.307 nan 8.210 nan 0.000 0.458 26 V N 7.732 127.650 119.914 0.007 0.000 2.407 26 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 26 V C 0.324 176.427 176.094 0.016 0.000 1.037 26 V CA -0.372 61.935 62.300 0.010 0.000 0.900 26 V CB 1.524 33.353 31.823 0.011 0.000 0.983 26 V HN 0.665 nan 8.190 nan 0.000 0.459 27 M N 3.268 122.881 119.600 0.023 0.000 2.658 27 M HA 0.507 4.987 4.480 -0.000 0.000 0.295 27 M C -1.124 175.209 176.300 0.055 0.000 1.248 27 M CA -0.616 54.705 55.300 0.035 0.000 0.843 27 M CB 2.454 35.073 32.600 0.033 0.000 1.749 27 M HN 0.633 nan 8.290 nan 0.000 0.464 28 D N 0.274 120.715 120.400 0.068 0.000 2.217 28 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 28 D C -1.934 174.457 176.300 0.151 0.000 1.054 28 D CA -0.160 53.889 54.000 0.081 0.000 0.838 28 D CB 1.039 41.865 40.800 0.044 0.000 1.162 28 D HN 0.472 nan 8.370 nan 0.000 0.472 29 Y N 4.072 124.372 120.300 -0.000 0.000 2.526 29 Y HA 0.259 4.809 4.550 -0.000 0.000 0.328 29 Y C -0.319 175.581 175.900 -0.000 0.000 0.995 29 Y CA -1.016 57.084 58.100 -0.000 0.000 1.304 29 Y CB 0.417 38.877 38.460 -0.000 0.000 1.096 29 Y HN 0.569 nan 8.280 nan 0.000 0.499 30 K N 4.283 124.476 120.400 -0.346 0.000 3.071 30 K HA -0.258 4.062 4.320 -0.000 0.000 0.262 30 K C 0.973 177.480 176.600 -0.155 0.000 0.977 30 K CA 1.084 57.182 56.287 -0.316 0.000 0.721 30 K CB -1.513 30.677 32.500 -0.516 0.000 1.293 30 K HN 1.262 nan 8.250 nan 0.000 0.475 31 G N -1.377 107.378 108.800 -0.074 0.000 2.195 31 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 31 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 31 G C 0.144 175.044 174.900 -0.000 0.000 0.984 31 G CA 0.399 45.480 45.100 -0.031 0.000 0.633 31 G HN 0.317 nan 8.290 nan 0.000 0.525 32 T N 0.876 115.445 114.554 0.025 0.000 2.795 32 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 32 T C -0.047 174.703 174.700 0.083 0.000 0.980 32 T CA -0.232 61.905 62.100 0.062 0.000 1.012 32 T CB 2.165 71.091 68.868 0.098 0.000 0.936 32 T HN 0.396 nan 8.240 nan 0.000 0.457 33 E N 3.257 123.491 120.200 0.056 0.000 2.316 33 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 33 E C -0.860 175.769 176.600 0.049 0.000 1.029 33 E CA -0.392 56.037 56.400 0.050 0.000 0.871 33 E CB 0.471 30.189 29.700 0.030 0.000 1.022 33 E HN 0.468 nan 8.360 nan 0.000 0.418 34 L N 3.641 124.891 121.223 0.045 0.000 2.330 34 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 34 L C -0.899 175.977 176.870 0.011 0.000 1.013 34 L CA -1.243 53.610 54.840 0.021 0.000 0.816 34 L CB 1.994 44.055 42.059 0.004 0.000 1.287 34 L HN 0.339 nan 8.230 nan 0.000 0.435 35 V N 1.296 121.211 119.914 0.001 0.000 2.569 35 V HA 0.699 4.819 4.120 -0.000 0.000 0.301 35 V C -0.314 175.776 176.094 -0.007 0.000 1.044 35 V CA -0.484 61.816 62.300 -0.001 0.000 0.874 35 V CB 1.661 33.485 31.823 0.002 0.000 1.002 35 V HN 0.862 nan 8.190 nan 0.000 0.424 36 A N 3.676 126.491 122.820 -0.008 0.000 2.350 36 A HA 0.971 5.291 4.320 -0.000 0.000 0.324 36 A C -0.108 177.472 177.584 -0.007 0.000 1.118 36 A CA -0.378 51.652 52.037 -0.011 0.000 0.783 36 A CB 1.692 20.683 19.000 -0.015 0.000 1.236 36 A HN 1.421 nan 8.150 nan 0.000 0.457 37 A N 2.638 125.453 122.820 -0.008 0.000 2.267 37 A HA 0.676 4.996 4.320 -0.000 0.000 0.315 37 A C -0.100 177.480 177.584 -0.006 0.000 1.297 37 A CA -0.419 51.615 52.037 -0.006 0.000 0.865 37 A CB -0.282 18.715 19.000 -0.005 0.000 1.165 37 A HN 1.447 nan 8.150 nan 0.000 0.513 38 I N -0.306 120.260 120.570 -0.006 0.000 3.294 38 I HA 0.808 4.978 4.170 -0.000 0.000 0.311 38 I C 0.231 176.345 176.117 -0.004 0.000 1.111 38 I CA -0.866 60.431 61.300 -0.006 0.000 0.976 38 I CB 2.031 40.028 38.000 -0.007 0.000 1.260 38 I HN 0.474 nan 8.210 nan 0.000 0.474 39 T N -0.563 113.988 114.554 -0.004 0.000 2.882 39 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 39 T C 1.253 175.952 174.700 -0.003 0.000 1.014 39 T CA -0.322 61.776 62.100 -0.003 0.000 1.049 39 T CB 1.141 70.007 68.868 -0.003 0.000 1.001 39 T HN 0.716 nan 8.240 nan 0.000 0.525 40 I N -1.285 119.284 120.570 -0.002 0.000 2.493 40 I HA -0.001 4.169 4.170 -0.000 0.000 0.254 40 I C 1.358 177.474 176.117 -0.001 0.000 1.160 40 I CA 1.124 62.423 61.300 -0.001 0.000 1.445 40 I CB -0.753 37.246 38.000 -0.001 0.000 1.086 40 I HN 0.518 nan 8.210 nan 0.000 0.433 41 D N 1.736 122.135 120.400 -0.002 0.000 2.123 41 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 41 D C 2.323 178.621 176.300 -0.002 0.000 0.992 41 D CA 1.770 55.769 54.000 -0.002 0.000 0.833 41 D CB -0.139 40.660 40.800 -0.002 0.000 0.954 41 D HN 0.324 nan 8.370 nan 0.000 0.455 42 S N -0.354 115.344 115.700 -0.002 0.000 2.383 42 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 42 S C 2.217 176.816 174.600 -0.002 0.000 1.026 42 S CA 0.397 58.595 58.200 -0.003 0.000 0.981 42 S CB -0.208 62.989 63.200 -0.004 0.000 0.818 42 S HN 0.089 nan 8.310 nan 0.000 0.472 43 V N 1.956 121.869 119.914 -0.002 0.000 2.332 43 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 43 V C 2.598 178.691 176.094 -0.000 0.000 1.055 43 V CA 1.812 64.112 62.300 -0.001 0.000 1.038 43 V CB -1.142 30.680 31.823 -0.001 0.000 0.651 43 V HN 0.546 nan 8.190 nan 0.000 0.450 44 A N -0.146 122.674 122.820 -0.001 0.000 1.873 44 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 44 A C 2.083 179.666 177.584 -0.000 0.000 1.186 44 A CA 1.930 53.967 52.037 -0.000 0.000 0.616 44 A CB -0.660 18.340 19.000 -0.000 0.000 0.823 44 A HN 0.557 nan 8.150 nan 0.000 0.442 45 D N -0.391 120.009 120.400 -0.001 0.000 2.097 45 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 45 D C 1.482 177.782 176.300 -0.001 0.000 0.989 45 D CA 1.119 55.118 54.000 -0.001 0.000 0.827 45 D CB -0.150 40.649 40.800 -0.001 0.000 0.966 45 D HN 0.228 nan 8.370 nan 0.000 0.456 46 L N 0.303 121.526 121.223 -0.001 0.000 2.554 46 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 46 L C 0.416 177.286 176.870 0.001 0.000 1.137 46 L CA 0.475 55.315 54.840 -0.000 0.000 0.863 46 L CB -0.487 41.572 42.059 -0.001 0.000 0.985 46 L HN 0.052 nan 8.230 nan 0.000 0.451 47 D N 0.371 120.771 120.400 0.001 0.000 2.689 47 D HA -0.239 4.401 4.640 -0.000 0.000 0.237 47 D C -0.072 176.229 176.300 0.002 0.000 1.148 47 D CA 0.415 54.415 54.000 0.001 0.000 0.656 47 D CB -0.914 39.886 40.800 0.001 0.000 1.050 47 D HN 0.137 nan 8.370 nan 0.000 0.426 48 L N -0.059 121.165 121.223 0.002 0.000 2.455 48 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 48 L C 0.996 177.867 176.870 0.003 0.000 1.174 48 L CA -0.142 54.700 54.840 0.002 0.000 0.869 48 L CB 0.887 42.947 42.059 0.002 0.000 1.130 48 L HN 0.144 nan 8.230 nan 0.000 0.474 49 V N 1.707 121.624 119.914 0.004 0.000 3.049 49 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 49 V C -2.715 173.382 176.094 0.006 0.000 1.148 49 V CA -2.629 59.673 62.300 0.004 0.000 0.990 49 V CB 1.848 33.673 31.823 0.004 0.000 1.039 49 V HN 0.450 nan 8.190 nan 0.000 0.430 50 P HA 0.393 nan 4.420 nan 0.000 0.264 50 P C 0.978 178.283 177.300 0.008 0.000 1.193 50 P CA 1.928 65.033 63.100 0.007 0.000 0.763 50 P CB 0.793 32.497 31.700 0.006 0.000 0.810 51 G N 2.000 110.806 108.800 0.010 0.000 2.238 51 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 51 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 51 G C -0.082 174.825 174.900 0.011 0.000 0.996 51 G CA -0.417 44.689 45.100 0.010 0.000 0.632 51 G HN 0.497 nan 8.290 nan 0.000 0.503 52 D N 1.932 122.338 120.400 0.011 0.000 2.455 52 D HA 0.393 5.033 4.640 -0.000 0.000 0.241 52 D C 0.583 176.893 176.300 0.016 0.000 1.138 52 D CA 0.356 54.363 54.000 0.011 0.000 0.877 52 D CB 0.727 41.532 40.800 0.009 0.000 1.187 52 D HN 0.095 nan 8.370 nan 0.000 0.451 53 K N 1.773 122.183 120.400 0.016 0.000 2.276 53 K HA 0.347 4.667 4.320 -0.000 0.000 0.285 53 K C 0.052 176.664 176.600 0.019 0.000 1.062 53 K CA -0.518 55.783 56.287 0.022 0.000 0.918 53 K CB 1.019 33.532 32.500 0.022 0.000 1.055 53 K HN 0.310 nan 8.250 nan 0.000 0.477 54 V N -0.809 119.119 119.914 0.023 0.000 3.156 54 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 54 V C -0.352 175.748 176.094 0.011 0.000 1.234 54 V CA -0.885 61.422 62.300 0.013 0.000 1.065 54 V CB 2.144 33.971 31.823 0.006 0.000 1.088 54 V HN 0.572 nan 8.190 nan 0.000 0.451 55 T N 1.885 116.437 114.554 -0.004 0.000 2.815 55 T HA 0.767 5.117 4.350 -0.000 0.000 0.289 55 T C -0.051 174.623 174.700 -0.042 0.000 1.000 55 T CA 0.237 62.325 62.100 -0.021 0.000 0.958 55 T CB 1.026 69.884 68.868 -0.016 0.000 0.944 55 T HN 1.326 nan 8.240 nan 0.000 0.442 56 A N 3.559 126.333 122.820 -0.077 0.000 2.409 56 A HA 0.670 4.990 4.320 -0.000 0.000 0.262 56 A C -0.380 177.149 177.584 -0.092 0.000 1.113 56 A CA -0.420 51.564 52.037 -0.089 0.000 0.790 56 A CB 0.066 18.990 19.000 -0.126 0.000 1.046 56 A HN 0.717 nan 8.150 nan 0.000 0.496 57 L N 3.792 124.976 121.223 -0.064 0.000 2.341 57 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 57 L C -0.981 175.860 176.870 -0.049 0.000 1.005 57 L CA -0.219 54.588 54.840 -0.055 0.000 0.818 57 L CB 2.091 44.128 42.059 -0.037 0.000 1.259 57 L HN 0.414 nan 8.230 nan 0.000 0.418 58 V N 4.638 124.523 119.914 -0.049 0.000 2.577 58 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 58 V C -0.148 175.928 176.094 -0.030 0.000 1.042 58 V CA -1.008 61.268 62.300 -0.039 0.000 0.872 58 V CB 1.686 33.482 31.823 -0.045 0.000 0.998 58 V HN 0.718 nan 8.190 nan 0.000 0.423 59 K N 2.429 122.816 120.400 -0.022 0.000 2.382 59 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 59 K C 1.363 177.953 176.600 -0.016 0.000 1.009 59 K CA 0.497 56.774 56.287 -0.017 0.000 0.970 59 K CB 1.277 33.769 32.500 -0.014 0.000 0.934 59 K HN 0.862 nan 8.250 nan 0.000 0.479 60 A N 2.684 125.496 122.820 -0.013 0.000 1.940 60 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 60 A C 1.816 179.395 177.584 -0.009 0.000 1.176 60 A CA 2.227 54.258 52.037 -0.011 0.000 0.631 60 A CB -0.937 18.058 19.000 -0.008 0.000 0.814 60 A HN 0.939 nan 8.150 nan 0.000 0.446 61 T N -2.809 111.740 114.554 -0.008 0.000 3.072 61 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 61 T C 0.925 175.620 174.700 -0.008 0.000 1.127 61 T CA 1.403 63.498 62.100 -0.007 0.000 1.107 61 T CB -0.064 68.800 68.868 -0.006 0.000 0.910 61 T HN 0.353 nan 8.240 nan 0.000 0.513 62 E N 0.228 120.422 120.200 -0.010 0.000 2.465 62 E HA 0.402 4.752 4.350 -0.000 0.000 0.195 62 E C -0.039 176.555 176.600 -0.011 0.000 1.028 62 E CA -0.087 56.306 56.400 -0.010 0.000 0.899 62 E CB 0.271 29.964 29.700 -0.012 0.000 1.032 62 E HN 0.593 nan 8.360 nan 0.000 0.468 63 M N 1.139 120.733 119.600 -0.011 0.000 2.114 63 M HA 0.263 4.743 4.480 -0.000 0.000 0.332 63 M C -0.663 175.633 176.300 -0.006 0.000 1.014 63 M CA -0.271 55.023 55.300 -0.010 0.000 0.956 63 M CB 0.936 33.529 32.600 -0.012 0.000 1.551 63 M HN -0.155 nan 8.290 nan 0.000 0.427 64 E N 2.608 122.805 120.200 -0.005 0.000 2.280 64 E HA 0.533 4.883 4.350 -0.000 0.000 0.264 64 E C -1.201 175.399 176.600 -0.001 0.000 1.064 64 E CA -0.868 55.531 56.400 -0.003 0.000 0.900 64 E CB 2.204 31.903 29.700 -0.002 0.000 1.123 64 E HN 0.464 nan 8.360 nan 0.000 0.418 65 V N 2.443 122.358 119.914 0.000 0.000 2.487 65 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 65 V C -0.941 175.155 176.094 0.002 0.000 1.028 65 V CA -0.814 61.487 62.300 0.002 0.000 0.860 65 V CB 1.315 33.139 31.823 0.002 0.000 0.991 65 V HN 0.386 nan 8.190 nan 0.000 0.427 66 L N 4.856 126.081 121.223 0.004 0.000 2.346 66 L HA 0.726 5.066 4.340 -0.000 0.000 0.276 66 L C -0.176 176.697 176.870 0.004 0.000 1.006 66 L CA -0.087 54.755 54.840 0.004 0.000 0.817 66 L CB 1.561 43.622 42.059 0.004 0.000 1.272 66 L HN 0.724 nan 8.230 nan 0.000 0.421 67 K N 0.000 120.402 120.400 0.004 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