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_B 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 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 1.721 122.120 120.400 -0.003 0.000 2.154 2 K HA 0.726 5.046 4.320 0.000 0.000 0.264 2 K C -1.023 175.574 176.600 -0.004 0.000 1.008 2 K CA -0.250 56.035 56.287 -0.003 0.000 0.937 2 K CB 1.101 33.600 32.500 -0.002 0.000 1.002 2 K HN 0.467 nan 8.250 nan 0.000 0.469 3 I N 1.240 121.807 120.570 -0.005 0.000 2.465 3 I HA -0.004 4.166 4.170 0.000 0.000 0.291 3 I C 1.329 177.441 176.117 -0.007 0.000 1.014 3 I CA -0.297 60.998 61.300 -0.007 0.000 1.093 3 I CB 2.084 40.078 38.000 -0.010 0.000 1.267 3 I HN 0.753 nan 8.210 nan 0.000 0.431 4 S N 3.804 119.500 115.700 -0.007 0.000 2.382 4 S HA -0.066 4.404 4.470 0.000 0.000 0.228 4 S C 1.339 175.935 174.600 -0.008 0.000 1.027 4 S CA 0.523 58.719 58.200 -0.006 0.000 0.991 4 S CB -0.627 62.570 63.200 -0.005 0.000 0.823 4 S HN 0.820 nan 8.310 nan 0.000 0.469 5 G N 1.969 110.762 108.800 -0.011 0.000 2.138 5 G HA2 0.103 4.063 3.960 0.000 0.000 0.256 5 G HA3 0.103 4.063 3.960 0.000 0.000 0.256 5 G C 0.758 175.650 174.900 -0.014 0.000 1.141 5 G CA -0.462 44.629 45.100 -0.014 0.000 0.967 5 G HN 0.285 nan 8.290 nan 0.000 0.435 6 R N 2.033 122.526 120.500 -0.012 0.000 2.153 6 R HA -0.011 4.329 4.340 0.000 0.000 0.218 6 R C 0.352 176.644 176.300 -0.013 0.000 1.072 6 R CA 0.373 56.467 56.100 -0.009 0.000 0.990 6 R CB -0.022 30.275 30.300 -0.005 0.000 0.889 6 R HN 0.515 nan 8.270 nan 0.000 0.452 7 N N 2.237 120.923 118.700 -0.022 0.000 2.500 7 N HA 0.100 4.840 4.740 0.000 0.000 0.236 7 N C -0.805 174.670 175.510 -0.059 0.000 1.022 7 N CA -0.065 52.965 53.050 -0.034 0.000 0.935 7 N CB 1.337 39.801 38.487 -0.038 0.000 1.147 7 N HN -0.213 nan 8.380 nan 0.000 0.512 8 K N 2.154 122.523 120.400 -0.053 0.000 2.293 8 K HA 0.437 4.757 4.320 0.000 0.000 0.267 8 K C -0.349 176.179 176.600 -0.119 0.000 1.010 8 K CA -0.161 56.084 56.287 -0.070 0.000 0.875 8 K CB 1.230 33.712 32.500 -0.031 0.000 1.106 8 K HN 0.344 nan 8.250 nan 0.000 0.450 9 L N 3.615 124.687 121.223 -0.252 0.000 2.301 9 L HA 0.338 4.679 4.340 0.000 0.000 0.278 9 L C -0.175 176.506 176.870 -0.314 0.000 1.022 9 L CA -0.901 53.586 54.840 -0.588 0.000 0.854 9 L CB 0.988 42.369 42.059 -1.130 0.000 1.226 9 L HN 0.378 nan 8.230 nan 0.000 0.429 10 E N 3.497 123.701 120.200 0.007 0.000 2.104 10 E HA 0.466 4.816 4.350 0.000 0.000 0.278 10 E C -0.090 176.626 176.600 0.193 0.000 1.127 10 E CA 0.007 56.461 56.400 0.089 0.000 0.897 10 E CB 1.632 31.396 29.700 0.106 0.000 1.043 10 E HN 0.657 nan 8.360 nan 0.000 0.410 11 A N 2.761 125.642 122.820 0.101 0.000 2.437 11 A HA 0.792 5.112 4.320 0.000 0.000 0.288 11 A C -0.376 177.251 177.584 0.071 0.000 1.201 11 A CA -0.649 51.468 52.037 0.134 0.000 0.795 11 A CB 1.603 20.656 19.000 0.089 0.000 1.359 11 A HN 0.375 nan 8.150 nan 0.000 0.435 12 T N 0.576 115.170 114.554 0.067 0.000 2.824 12 T HA 0.500 4.850 4.350 0.000 0.000 0.282 12 T C -0.547 174.172 174.700 0.032 0.000 0.993 12 T CA -0.327 61.798 62.100 0.041 0.000 0.967 12 T CB 1.339 70.229 68.868 0.036 0.000 0.960 12 T HN 0.516 nan 8.240 nan 0.000 0.441 13 V N 4.427 124.354 119.914 0.020 0.000 2.521 13 V HA 0.147 4.267 4.120 0.000 0.000 0.286 13 V C 1.172 177.275 176.094 0.015 0.000 1.034 13 V CA 0.288 62.597 62.300 0.015 0.000 1.045 13 V CB 0.792 32.621 31.823 0.009 0.000 0.974 13 V HN 0.844 nan 8.190 nan 0.000 0.480 14 K N 2.925 123.334 120.400 0.015 0.000 2.287 14 K HA 0.272 4.592 4.320 0.000 0.000 0.199 14 K C 0.520 177.126 176.600 0.010 0.000 1.061 14 K CA 0.270 56.565 56.287 0.013 0.000 0.976 14 K CB 0.913 33.423 32.500 0.016 0.000 0.898 14 K HN 0.770 nan 8.250 nan 0.000 0.492 15 E N 0.487 120.692 120.200 0.009 0.000 2.390 15 E HA 0.361 4.711 4.350 0.000 0.000 0.280 15 E C -1.725 174.878 176.600 0.005 0.000 0.992 15 E CA -0.489 55.915 56.400 0.006 0.000 0.790 15 E CB 1.849 31.553 29.700 0.006 0.000 1.248 15 E HN -0.031 nan 8.360 nan 0.000 0.447 16 I N 2.813 123.385 120.570 0.004 0.000 2.499 16 I HA 0.359 4.529 4.170 0.000 0.000 0.288 16 I C -1.007 175.111 176.117 0.002 0.000 1.048 16 I CA -0.968 60.333 61.300 0.002 0.000 1.062 16 I CB 2.083 40.084 38.000 0.002 0.000 1.238 16 I HN 0.220 nan 8.210 nan 0.000 0.426 17 V N 6.173 126.088 119.914 0.001 0.000 2.444 17 V HA 0.382 4.502 4.120 0.000 0.000 0.294 17 V C -0.197 175.897 176.094 0.000 0.000 1.022 17 V CA -0.816 61.485 62.300 0.001 0.000 0.850 17 V CB 1.730 33.553 31.823 0.001 0.000 0.992 17 V HN 0.606 nan 8.190 nan 0.000 0.426 18 K N 3.200 123.600 120.400 0.000 0.000 2.213 18 K HA 0.666 4.986 4.320 0.000 0.000 0.270 18 K C 0.495 177.094 176.600 -0.000 0.000 1.002 18 K CA -0.239 56.048 56.287 -0.000 0.000 0.868 18 K CB 2.105 34.605 32.500 -0.000 0.000 1.093 18 K HN 0.852 nan 8.250 nan 0.000 0.454 19 G N 0.524 109.324 108.800 -0.001 0.000 2.702 19 G HA2 0.079 4.039 3.960 0.000 0.000 0.254 19 G HA3 0.079 4.039 3.960 0.000 0.000 0.254 19 G C 0.620 175.519 174.900 -0.001 0.000 1.380 19 G CA -0.362 44.737 45.100 -0.001 0.000 1.042 19 G HN 0.494 nan 8.290 nan 0.000 0.557 20 T N -0.779 113.774 114.554 -0.001 0.000 2.857 20 T HA -0.016 4.334 4.350 0.000 0.000 0.266 20 T C 2.009 176.708 174.700 -0.001 0.000 1.048 20 T CA 1.359 63.459 62.100 -0.001 0.000 1.139 20 T CB 0.010 68.878 68.868 -0.001 0.000 0.874 20 T HN 0.107 nan 8.240 nan 0.000 0.455 21 V N -0.482 119.431 119.914 -0.001 0.000 3.137 21 V HA 0.310 4.430 4.120 0.000 0.000 0.236 21 V C 0.518 176.611 176.094 -0.002 0.000 1.260 21 V CA 0.340 62.639 62.300 -0.002 0.000 1.244 21 V CB 0.298 32.120 31.823 -0.002 0.000 1.016 21 V HN 0.290 nan 8.190 nan 0.000 0.477 22 M N 0.237 119.836 119.600 -0.002 0.000 2.573 22 M HA 0.737 5.217 4.480 0.000 0.000 0.309 22 M C -0.342 175.956 176.300 -0.002 0.000 1.202 22 M CA -0.369 54.930 55.300 -0.002 0.000 0.975 22 M CB 1.233 33.832 32.600 -0.002 0.000 1.600 22 M HN 0.204 nan 8.290 nan 0.000 0.479 23 A N 1.384 124.203 122.820 -0.003 0.000 2.422 23 A HA 0.587 4.907 4.320 0.000 0.000 0.302 23 A C -0.872 176.710 177.584 -0.002 0.000 1.041 23 A CA -0.812 51.224 52.037 -0.002 0.000 0.708 23 A CB 1.467 20.465 19.000 -0.002 0.000 1.257 23 A HN 0.783 nan 8.150 nan 0.000 0.414 24 K N 2.854 123.253 120.400 -0.001 0.000 2.248 24 K HA 0.497 4.817 4.320 0.000 0.000 0.281 24 K C -0.995 175.605 176.600 -0.000 0.000 1.054 24 K CA -0.455 55.831 56.287 -0.001 0.000 0.903 24 K CB 0.404 32.904 32.500 0.000 0.000 1.077 24 K HN 0.539 nan 8.250 nan 0.000 0.474 25 I N 5.788 126.357 120.570 -0.001 0.000 2.354 25 I HA 0.186 4.356 4.170 0.000 0.000 0.286 25 I C -0.315 175.804 176.117 0.002 0.000 1.007 25 I CA -0.883 60.417 61.300 -0.001 0.000 1.167 25 I CB 1.099 39.097 38.000 -0.004 0.000 1.320 25 I HN 0.293 nan 8.210 nan 0.000 0.458 26 V N 7.625 127.542 119.914 0.006 0.000 2.407 26 V HA 0.506 4.626 4.120 0.000 0.000 0.278 26 V C 0.346 176.449 176.094 0.015 0.000 1.037 26 V CA -0.361 61.945 62.300 0.010 0.000 0.900 26 V CB 1.436 33.265 31.823 0.011 0.000 0.983 26 V HN 0.656 nan 8.190 nan 0.000 0.459 27 M N 3.281 122.895 119.600 0.023 0.000 2.619 27 M HA 0.482 4.962 4.480 0.000 0.000 0.297 27 M C -1.078 175.256 176.300 0.056 0.000 1.229 27 M CA -0.593 54.728 55.300 0.034 0.000 0.860 27 M CB 2.536 35.153 32.600 0.028 0.000 1.741 27 M HN 0.666 nan 8.290 nan 0.000 0.462 28 D N 0.544 120.984 120.400 0.067 0.000 2.233 28 D HA 0.331 4.971 4.640 0.000 0.000 0.240 28 D C -1.915 174.476 176.300 0.151 0.000 1.074 28 D CA -0.144 53.904 54.000 0.081 0.000 0.838 28 D CB 0.967 41.795 40.800 0.047 0.000 1.124 28 D HN 0.439 nan 8.370 nan 0.000 0.475 29 Y N 4.104 124.404 120.300 -0.000 0.000 2.426 29 Y HA 0.262 4.812 4.550 -0.000 0.000 0.325 29 Y C -0.341 175.559 175.900 -0.000 0.000 0.989 29 Y CA -1.241 56.859 58.100 -0.000 0.000 1.284 29 Y CB 0.543 39.003 38.460 -0.000 0.000 1.104 29 Y HN 0.565 nan 8.280 nan 0.000 0.481 30 K N 4.605 124.811 120.400 -0.323 0.000 3.071 30 K HA -0.248 4.073 4.320 0.000 0.000 0.262 30 K C 0.929 177.409 176.600 -0.199 0.000 0.977 30 K CA 1.084 57.164 56.287 -0.344 0.000 0.721 30 K CB -1.581 30.564 32.500 -0.591 0.000 1.293 30 K HN 1.336 nan 8.250 nan 0.000 0.475 31 G N -1.228 107.512 108.800 -0.099 0.000 2.176 31 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 31 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 31 G C 0.099 174.981 174.900 -0.030 0.000 0.979 31 G CA 0.561 45.629 45.100 -0.054 0.000 0.641 31 G HN 0.343 nan 8.290 nan 0.000 0.530 32 T N 0.254 114.797 114.554 -0.018 0.000 2.856 32 T HA 0.537 4.887 4.350 0.000 0.000 0.283 32 T C -0.236 174.504 174.700 0.067 0.000 1.008 32 T CA -0.353 61.761 62.100 0.024 0.000 0.997 32 T CB 2.382 71.269 68.868 0.032 0.000 0.992 32 T HN 0.388 nan 8.240 nan 0.000 0.454 33 E N 2.913 123.144 120.200 0.052 0.000 2.313 33 E HA 0.423 4.773 4.350 0.000 0.000 0.276 33 E C -0.934 175.702 176.600 0.061 0.000 1.031 33 E CA -0.422 56.010 56.400 0.054 0.000 0.857 33 E CB 0.501 30.221 29.700 0.032 0.000 1.040 33 E HN 0.444 nan 8.360 nan 0.000 0.408 34 L N 3.585 124.843 121.223 0.059 0.000 2.330 34 L HA 0.602 4.942 4.340 0.000 0.000 0.271 34 L C -0.897 175.984 176.870 0.019 0.000 1.013 34 L CA -1.257 53.606 54.840 0.038 0.000 0.816 34 L CB 2.007 44.079 42.059 0.023 0.000 1.287 34 L HN 0.347 nan 8.230 nan 0.000 0.435 35 V N 1.331 121.250 119.914 0.008 0.000 2.524 35 V HA 0.684 4.804 4.120 0.000 0.000 0.297 35 V C -0.239 175.852 176.094 -0.005 0.000 1.035 35 V CA -0.468 61.834 62.300 0.003 0.000 0.867 35 V CB 1.657 33.484 31.823 0.005 0.000 1.004 35 V HN 0.872 nan 8.190 nan 0.000 0.426 36 A N 3.712 126.527 122.820 -0.008 0.000 2.340 36 A HA 0.980 5.300 4.320 0.000 0.000 0.331 36 A C -0.074 177.505 177.584 -0.008 0.000 1.140 36 A CA -0.359 51.670 52.037 -0.012 0.000 0.801 36 A CB 1.706 20.694 19.000 -0.019 0.000 1.234 36 A HN 1.452 nan 8.150 nan 0.000 0.469 37 A N 2.363 125.178 122.820 -0.009 0.000 2.360 37 A HA 0.634 4.954 4.320 0.000 0.000 0.309 37 A C -0.146 177.434 177.584 -0.008 0.000 1.311 37 A CA -0.409 51.624 52.037 -0.006 0.000 0.805 37 A CB -0.331 18.666 19.000 -0.005 0.000 1.144 37 A HN 1.342 nan 8.150 nan 0.000 0.486 38 I N -0.383 120.183 120.570 -0.007 0.000 3.264 38 I HA 0.811 4.981 4.170 0.000 0.000 0.309 38 I C 0.374 176.488 176.117 -0.006 0.000 1.099 38 I CA -0.854 60.441 61.300 -0.007 0.000 0.989 38 I CB 1.981 39.976 38.000 -0.009 0.000 1.250 38 I HN 0.441 nan 8.210 nan 0.000 0.478 39 T N -0.368 114.183 114.554 -0.005 0.000 2.899 39 T HA 0.311 4.661 4.350 0.000 0.000 0.295 39 T C 1.256 175.954 174.700 -0.004 0.000 1.033 39 T CA -0.314 61.783 62.100 -0.004 0.000 1.084 39 T CB 1.047 69.912 68.868 -0.004 0.000 0.979 39 T HN 0.711 nan 8.240 nan 0.000 0.532 40 I N -1.090 119.478 120.570 -0.003 0.000 2.454 40 I HA -0.032 4.138 4.170 0.000 0.000 0.254 40 I C 1.397 177.513 176.117 -0.003 0.000 1.156 40 I CA 1.238 62.536 61.300 -0.002 0.000 1.433 40 I CB -0.733 37.266 38.000 -0.002 0.000 1.082 40 I HN 0.508 nan 8.210 nan 0.000 0.432 41 D N 1.649 122.047 120.400 -0.003 0.000 2.149 41 D HA -0.156 4.484 4.640 0.000 0.000 0.198 41 D C 2.324 178.622 176.300 -0.003 0.000 0.990 41 D CA 1.695 55.694 54.000 -0.003 0.000 0.839 41 D CB -0.134 40.665 40.800 -0.003 0.000 0.948 41 D HN 0.343 nan 8.370 nan 0.000 0.460 42 S N -0.384 115.314 115.700 -0.004 0.000 2.368 42 S HA -0.095 4.375 4.470 0.000 0.000 0.224 42 S C 2.232 176.829 174.600 -0.004 0.000 1.029 42 S CA 0.381 58.578 58.200 -0.005 0.000 0.988 42 S CB -0.189 63.007 63.200 -0.006 0.000 0.838 42 S HN 0.091 nan 8.310 nan 0.000 0.462 43 V N 2.065 121.977 119.914 -0.004 0.000 2.332 43 V HA -0.243 3.877 4.120 0.000 0.000 0.248 43 V C 2.615 178.708 176.094 -0.002 0.000 1.055 43 V CA 1.852 64.151 62.300 -0.003 0.000 1.038 43 V CB -1.167 30.655 31.823 -0.002 0.000 0.651 43 V HN 0.549 nan 8.190 nan 0.000 0.450 44 A N -0.132 122.686 122.820 -0.002 0.000 1.897 44 A HA -0.242 4.078 4.320 0.000 0.000 0.215 44 A C 2.072 179.655 177.584 -0.002 0.000 1.181 44 A CA 1.898 53.934 52.037 -0.002 0.000 0.620 44 A CB -0.622 18.377 19.000 -0.001 0.000 0.821 44 A HN 0.570 nan 8.150 nan 0.000 0.443 45 D N -0.420 119.979 120.400 -0.002 0.000 2.117 45 D HA -0.099 4.541 4.640 0.000 0.000 0.197 45 D C 1.446 177.744 176.300 -0.002 0.000 0.987 45 D CA 1.052 55.051 54.000 -0.002 0.000 0.829 45 D CB -0.140 40.658 40.800 -0.003 0.000 0.961 45 D HN 0.222 nan 8.370 nan 0.000 0.460 46 L N 0.702 121.923 121.223 -0.003 0.000 2.554 46 L HA 0.103 4.443 4.340 0.000 0.000 0.226 46 L C 0.211 177.080 176.870 -0.002 0.000 1.137 46 L CA 0.631 55.469 54.840 -0.003 0.000 0.863 46 L CB -0.408 41.648 42.059 -0.004 0.000 0.985 46 L HN 0.077 nan 8.230 nan 0.000 0.451 47 D N 0.434 120.833 120.400 -0.001 0.000 2.708 47 D HA -0.220 4.420 4.640 0.000 0.000 0.236 47 D C 0.102 176.402 176.300 -0.000 0.000 1.146 47 D CA 0.390 54.390 54.000 -0.001 0.000 0.662 47 D CB -0.877 39.923 40.800 -0.000 0.000 1.059 47 D HN 0.254 nan 8.370 nan 0.000 0.428 48 L N 0.490 121.712 121.223 -0.001 0.000 2.455 48 L HA 0.187 4.527 4.340 0.000 0.000 0.272 48 L C 0.982 177.853 176.870 0.001 0.000 1.174 48 L CA 0.199 55.038 54.840 -0.000 0.000 0.869 48 L CB 0.909 42.967 42.059 -0.001 0.000 1.130 48 L HN 0.011 nan 8.230 nan 0.000 0.474 49 V N 1.770 121.685 119.914 0.002 0.000 3.147 49 V HA 0.593 4.713 4.120 0.000 0.000 0.306 49 V C -2.724 173.372 176.094 0.004 0.000 1.209 49 V CA -2.612 59.690 62.300 0.003 0.000 1.023 49 V CB 1.750 33.575 31.823 0.003 0.000 1.059 49 V HN 0.441 nan 8.190 nan 0.000 0.435 50 P HA 0.349 nan 4.420 nan 0.000 0.265 50 P C 1.024 178.328 177.300 0.007 0.000 1.187 50 P CA 2.116 65.220 63.100 0.006 0.000 0.766 50 P CB 0.718 32.421 31.700 0.006 0.000 0.820 51 G N 1.694 110.499 108.800 0.009 0.000 2.241 51 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 51 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 51 G C -0.010 174.896 174.900 0.010 0.000 0.998 51 G CA -0.246 44.860 45.100 0.010 0.000 0.621 51 G HN 0.519 nan 8.290 nan 0.000 0.519 52 D N 1.900 122.305 120.400 0.009 0.000 2.458 52 D HA 0.359 4.999 4.640 0.000 0.000 0.243 52 D C 0.643 176.950 176.300 0.012 0.000 1.146 52 D CA 0.398 54.403 54.000 0.008 0.000 0.877 52 D CB 0.664 41.467 40.800 0.006 0.000 1.176 52 D HN 0.109 nan 8.370 nan 0.000 0.461 53 K N 2.090 122.497 120.400 0.012 0.000 2.285 53 K HA 0.309 4.629 4.320 0.000 0.000 0.286 53 K C -0.015 176.592 176.600 0.011 0.000 1.072 53 K CA -0.486 55.811 56.287 0.016 0.000 0.913 53 K CB 0.896 33.406 32.500 0.017 0.000 1.067 53 K HN 0.296 nan 8.250 nan 0.000 0.479 54 V N -0.607 119.313 119.914 0.011 0.000 3.158 54 V HA 0.624 4.744 4.120 0.000 0.000 0.311 54 V C -0.276 175.813 176.094 -0.009 0.000 1.181 54 V CA -0.901 61.398 62.300 -0.001 0.000 1.054 54 V CB 2.111 33.930 31.823 -0.006 0.000 1.085 54 V HN 0.561 nan 8.190 nan 0.000 0.446 55 T N 2.036 116.577 114.554 -0.023 0.000 2.772 55 T HA 0.770 5.120 4.350 0.000 0.000 0.288 55 T C 0.008 174.667 174.700 -0.067 0.000 0.994 55 T CA 0.217 62.291 62.100 -0.044 0.000 0.951 55 T CB 1.083 69.931 68.868 -0.034 0.000 0.933 55 T HN 1.327 nan 8.240 nan 0.000 0.447 56 A N 3.488 126.240 122.820 -0.114 0.000 2.366 56 A HA 0.696 5.016 4.320 0.000 0.000 0.272 56 A C -0.456 177.056 177.584 -0.120 0.000 1.135 56 A CA -0.495 51.470 52.037 -0.120 0.000 0.804 56 A CB 0.152 19.054 19.000 -0.163 0.000 1.064 56 A HN 0.715 nan 8.150 nan 0.000 0.499 57 L N 3.667 124.841 121.223 -0.082 0.000 2.362 57 L HA 0.708 5.048 4.340 0.000 0.000 0.275 57 L C -1.009 175.827 176.870 -0.057 0.000 0.998 57 L CA -0.226 54.574 54.840 -0.067 0.000 0.820 57 L CB 2.086 44.117 42.059 -0.046 0.000 1.270 57 L HN 0.413 nan 8.230 nan 0.000 0.415 58 V N 4.670 124.551 119.914 -0.055 0.000 2.577 58 V HA 0.425 4.545 4.120 0.000 0.000 0.303 58 V C -0.090 175.986 176.094 -0.029 0.000 1.042 58 V CA -0.995 61.280 62.300 -0.041 0.000 0.872 58 V CB 1.653 33.449 31.823 -0.044 0.000 0.998 58 V HN 0.716 nan 8.190 nan 0.000 0.423 59 K N 2.415 122.802 120.400 -0.022 0.000 2.382 59 K HA 0.402 4.722 4.320 0.000 0.000 0.275 59 K C 1.358 177.951 176.600 -0.013 0.000 1.009 59 K CA 0.479 56.757 56.287 -0.016 0.000 0.970 59 K CB 1.287 33.780 32.500 -0.013 0.000 0.934 59 K HN 0.847 nan 8.250 nan 0.000 0.479 60 A N 2.485 125.299 122.820 -0.009 0.000 1.940 60 A HA -0.168 4.152 4.320 0.000 0.000 0.219 60 A C 1.819 179.400 177.584 -0.005 0.000 1.176 60 A CA 2.241 54.274 52.037 -0.006 0.000 0.631 60 A CB -0.980 18.017 19.000 -0.004 0.000 0.814 60 A HN 0.934 nan 8.150 nan 0.000 0.446 61 T N -2.277 112.274 114.554 -0.005 0.000 3.113 61 T HA 0.013 4.363 4.350 0.000 0.000 0.263 61 T C 0.836 175.533 174.700 -0.005 0.000 1.143 61 T CA 1.160 63.257 62.100 -0.004 0.000 1.090 61 T CB -0.064 68.802 68.868 -0.004 0.000 0.922 61 T HN 0.500 nan 8.240 nan 0.000 0.521 62 E N 0.330 120.526 120.200 -0.006 0.000 2.501 62 E HA 0.300 4.650 4.350 0.000 0.000 0.200 62 E C 0.015 176.611 176.600 -0.006 0.000 1.016 62 E CA -0.137 56.259 56.400 -0.007 0.000 0.921 62 E CB 0.376 30.070 29.700 -0.010 0.000 1.034 62 E HN 0.573 nan 8.360 nan 0.000 0.468 63 M N 1.626 121.223 119.600 -0.005 0.000 2.114 63 M HA 0.226 4.706 4.480 0.000 0.000 0.332 63 M C -0.514 175.786 176.300 0.001 0.000 1.014 63 M CA -0.255 55.043 55.300 -0.003 0.000 0.956 63 M CB 1.324 33.922 32.600 -0.002 0.000 1.551 63 M HN -0.204 nan 8.290 nan 0.000 0.427 64 E N 2.421 122.622 120.200 0.002 0.000 2.314 64 E HA 0.515 4.865 4.350 0.000 0.000 0.262 64 E C -1.239 175.364 176.600 0.005 0.000 1.093 64 E CA -0.712 55.690 56.400 0.003 0.000 0.908 64 E CB 2.032 31.733 29.700 0.003 0.000 1.091 64 E HN 0.494 nan 8.360 nan 0.000 0.425 65 V N 2.816 122.734 119.914 0.005 0.000 2.588 65 V HA 0.371 4.491 4.120 0.000 0.000 0.304 65 V C -0.506 175.592 176.094 0.006 0.000 1.042 65 V CA -0.698 61.606 62.300 0.007 0.000 0.877 65 V CB 1.207 33.034 31.823 0.006 0.000 0.996 65 V HN 0.432 nan 8.190 nan 0.000 0.425 66 L N 4.265 125.493 121.223 0.007 0.000 2.346 66 L HA 0.773 5.113 4.340 0.000 0.000 0.274 66 L C -0.325 176.549 176.870 0.006 0.000 1.007 66 L CA -0.594 54.250 54.840 0.006 0.000 0.818 66 L CB 2.005 44.068 42.059 0.007 0.000 1.284 66 L HN 0.650 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 56.290 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