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 3nm9_1_G DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YALWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.730 174.600 0.216 0.000 0.000 2 S CA 0.000 58.289 58.200 0.149 0.000 0.000 2 S CB 0.000 63.309 63.200 0.182 0.000 0.000 3 D N 1.971 122.448 120.400 0.128 0.000 2.372 3 D HA 0.107 4.748 4.640 0.001 0.000 0.243 3 D C 0.178 176.439 176.300 -0.064 0.000 1.121 3 D CA 0.071 54.106 54.000 0.057 0.000 0.898 3 D CB 0.694 41.502 40.800 0.013 0.000 1.202 3 D HN 0.310 nan 8.370 nan 0.000 0.428 4 K N 2.285 122.520 120.400 -0.275 0.000 2.451 4 K HA 0.115 4.435 4.320 0.001 0.000 0.280 4 K C -2.249 174.163 176.600 -0.313 0.000 1.020 4 K CA -1.119 54.768 56.287 -0.667 0.000 1.008 4 K CB 0.390 32.566 32.500 -0.540 0.000 0.917 4 K HN 0.093 nan 8.250 nan 0.000 0.478 5 P HA -0.014 nan 4.420 nan 0.000 0.263 5 P C -0.944 176.413 177.300 0.095 0.000 1.195 5 P CA 0.165 63.244 63.100 -0.036 0.000 0.762 5 P CB 0.468 32.143 31.700 -0.041 0.000 0.799 6 K N 3.371 123.814 120.400 0.072 0.000 2.355 6 K HA 0.123 4.443 4.320 0.001 0.000 0.270 6 K C 0.696 177.287 176.600 -0.014 0.000 1.003 6 K CA -0.325 55.977 56.287 0.025 0.000 0.957 6 K CB 0.484 32.972 32.500 -0.019 0.000 0.939 6 K HN 0.392 nan 8.250 nan 0.000 0.482 7 R N 2.639 123.047 120.500 -0.154 0.000 2.698 7 R HA 0.052 4.392 4.340 0.001 0.000 0.266 7 R C -2.015 173.973 176.300 -0.520 0.000 1.026 7 R CA -1.116 54.684 56.100 -0.500 0.000 1.102 7 R CB -0.537 29.601 30.300 -0.270 0.000 0.978 7 R HN 0.499 nan 8.270 nan 0.000 0.436 8 P HA 0.135 nan 4.420 nan 0.000 0.274 8 P C -0.254 176.924 177.300 -0.203 0.000 1.237 8 P CA -0.313 62.558 63.100 -0.382 0.000 0.793 8 P CB 0.604 32.094 31.700 -0.351 0.000 0.977 9 L N 1.047 122.204 121.223 -0.109 0.000 2.371 9 L HA 0.201 4.542 4.340 0.001 0.000 0.272 9 L C 1.454 178.302 176.870 -0.036 0.000 1.124 9 L CA -0.352 54.443 54.840 -0.074 0.000 0.816 9 L CB 0.595 42.618 42.059 -0.060 0.000 1.129 9 L HN 0.490 nan 8.230 nan 0.000 0.448 10 S N 1.810 117.493 115.700 -0.027 0.000 2.624 10 S HA 0.341 4.812 4.470 0.001 0.000 0.263 10 S C 1.129 175.759 174.600 0.049 0.000 1.287 10 S CA -0.161 58.054 58.200 0.025 0.000 0.990 10 S CB 1.434 64.657 63.200 0.039 0.000 0.950 10 S HN 0.692 nan 8.310 nan 0.000 0.561 11 A N 0.615 123.516 122.820 0.135 0.000 1.902 11 A HA -0.051 4.269 4.320 0.001 0.000 0.217 11 A C 1.972 179.535 177.584 -0.036 0.000 1.181 11 A CA 1.743 53.916 52.037 0.227 0.000 0.623 11 A CB -1.450 17.816 19.000 0.444 0.000 0.818 11 A HN 1.043 nan 8.150 nan 0.000 0.443 12 Y N 0.698 120.752 120.300 -0.409 0.000 2.181 12 Y HA -0.056 4.495 4.550 0.000 0.000 0.288 12 Y C 2.603 178.235 175.900 -0.447 0.000 1.146 12 Y CA 1.049 58.587 58.100 -0.936 0.000 1.164 12 Y CB -0.665 37.265 38.460 -0.882 0.000 0.982 12 Y HN 0.296 nan 8.280 nan 0.000 0.515 13 A N 0.194 122.799 122.820 -0.359 0.000 1.933 13 A HA -0.147 4.173 4.320 0.001 0.000 0.218 13 A C 2.324 179.689 177.584 -0.366 0.000 1.175 13 A CA 1.829 53.642 52.037 -0.373 0.000 0.628 13 A CB -1.067 17.827 19.000 -0.176 0.000 0.814 13 A HN 0.557 nan 8.150 nan 0.000 0.444 14 L N -2.645 118.431 121.223 -0.246 0.000 2.044 14 L HA -0.144 4.196 4.340 0.001 0.000 0.205 14 L C 2.503 179.088 176.870 -0.475 0.000 1.075 14 L CA 1.545 56.272 54.840 -0.188 0.000 0.747 14 L CB -0.518 41.593 42.059 0.088 0.000 0.903 14 L HN 0.779 nan 8.230 nan 0.000 0.435 15 W N 0.831 121.620 121.300 -0.852 0.000 2.333 15 W HA -0.282 4.378 4.660 0.000 0.000 0.316 15 W C 2.309 178.298 176.519 -0.883 0.000 1.215 15 W CA 1.515 58.065 57.345 -1.326 0.000 1.278 15 W CB -0.422 28.335 29.460 -1.172 0.000 1.154 15 W HN 0.038 nan 8.180 nan 0.000 0.486 16 L N 2.170 122.781 121.223 -1.021 0.000 2.043 16 L HA -0.308 4.033 4.340 0.001 0.000 0.212 16 L C 2.045 178.394 176.870 -0.869 0.000 1.075 16 L CA 2.473 56.607 54.840 -1.177 0.000 0.752 16 L CB -1.424 40.051 42.059 -0.974 0.000 0.891 16 L HN 0.031 nan 8.230 nan 0.000 0.432 17 N N -0.391 117.926 118.700 -0.639 0.000 2.069 17 N HA -0.176 4.565 4.740 0.001 0.000 0.191 17 N C 1.924 177.172 175.510 -0.437 0.000 1.031 17 N CA 1.650 54.438 53.050 -0.436 0.000 0.852 17 N CB -0.552 37.752 38.487 -0.305 0.000 1.018 17 N HN 0.619 nan 8.380 nan 0.000 0.423 18 S N -1.085 114.286 115.700 -0.549 0.000 2.607 18 S HA 0.295 4.766 4.470 0.001 0.000 0.224 18 S C 1.145 175.437 174.600 -0.513 0.000 0.969 18 S CA 0.533 58.472 58.200 -0.435 0.000 0.927 18 S CB 0.187 63.143 63.200 -0.407 0.000 0.772 18 S HN 0.310 nan 8.310 nan 0.000 0.533 19 A N 0.482 122.866 122.820 -0.726 0.000 2.548 19 A HA 0.451 4.772 4.320 0.001 0.000 0.236 19 A C 1.883 179.159 177.584 -0.513 0.000 1.246 19 A CA -0.305 51.294 52.037 -0.729 0.000 0.993 19 A CB -0.000 18.146 19.000 -1.422 0.000 1.209 19 A HN 0.363 nan 8.150 nan 0.000 0.570 20 R N 0.524 120.752 120.500 -0.453 0.000 2.094 20 R HA -0.203 4.137 4.340 0.001 0.000 0.239 20 R C 2.076 178.260 176.300 -0.194 0.000 1.137 20 R CA 1.936 57.861 56.100 -0.293 0.000 0.943 20 R CB -0.209 29.941 30.300 -0.251 0.000 0.850 20 R HN 0.746 nan 8.270 nan 0.000 0.433 21 E N 0.039 120.134 120.200 -0.175 0.000 2.033 21 E HA -0.257 4.094 4.350 0.001 0.000 0.199 21 E C 1.942 178.487 176.600 -0.092 0.000 1.011 21 E CA 1.903 58.235 56.400 -0.114 0.000 0.815 21 E CB -0.138 29.502 29.700 -0.100 0.000 0.755 21 E HN 0.203 nan 8.360 nan 0.000 0.451 22 S N -0.091 115.547 115.700 -0.103 0.000 2.368 22 S HA -0.148 4.323 4.470 0.001 0.000 0.225 22 S C 2.078 176.652 174.600 -0.043 0.000 1.030 22 S CA 1.251 59.415 58.200 -0.059 0.000 0.999 22 S CB -0.369 62.804 63.200 -0.046 0.000 0.844 22 S HN 0.349 nan 8.310 nan 0.000 0.459 23 I N 0.945 121.472 120.570 -0.072 0.000 2.163 23 I HA -0.202 3.968 4.170 0.001 0.000 0.243 23 I C 2.708 178.807 176.117 -0.031 0.000 1.085 23 I CA 1.510 62.787 61.300 -0.038 0.000 1.347 23 I CB -0.293 37.672 38.000 -0.058 0.000 1.044 23 I HN 0.275 nan 8.210 nan 0.000 0.408 24 K N 0.433 120.804 120.400 -0.050 0.000 2.032 24 K HA -0.196 4.124 4.320 0.001 0.000 0.209 24 K C 2.277 178.863 176.600 -0.023 0.000 1.048 24 K CA 1.366 57.630 56.287 -0.038 0.000 0.927 24 K CB -0.172 32.299 32.500 -0.049 0.000 0.712 24 K HN 0.105 nan 8.250 nan 0.000 0.441 25 R N 0.601 121.087 120.500 -0.023 0.000 2.200 25 R HA -0.137 4.203 4.340 0.001 0.000 0.234 25 R C 1.101 177.399 176.300 -0.003 0.000 1.127 25 R CA 1.417 57.509 56.100 -0.012 0.000 0.989 25 R CB 0.134 30.428 30.300 -0.011 0.000 0.869 25 R HN 0.317 nan 8.270 nan 0.000 0.459 26 E N -1.059 119.141 120.200 0.001 0.000 2.460 26 E HA 0.066 4.417 4.350 0.001 0.000 0.200 26 E C -0.180 176.427 176.600 0.011 0.000 1.011 26 E CA 0.088 56.495 56.400 0.011 0.000 0.912 26 E CB 0.551 30.264 29.700 0.022 0.000 0.953 26 E HN 0.291 nan 8.360 nan 0.000 0.494 27 N N 1.887 120.590 118.700 0.005 0.000 2.703 27 N HA 0.209 4.949 4.740 0.001 0.000 0.283 27 N C -2.839 172.670 175.510 -0.001 0.000 1.851 27 N CA -1.085 51.968 53.050 0.005 0.000 0.826 27 N CB 1.492 39.985 38.487 0.010 0.000 1.239 27 N HN -0.075 nan 8.380 nan 0.000 0.495 28 P HA -0.030 nan 4.420 nan 0.000 0.263 28 P C 1.064 178.360 177.300 -0.006 0.000 1.175 28 P CA 1.197 64.293 63.100 -0.006 0.000 0.761 28 P CB 0.404 32.102 31.700 -0.004 0.000 0.794 29 G N 2.748 111.542 108.800 -0.009 0.000 2.162 29 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 29 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 29 G C 0.313 175.208 174.900 -0.008 0.000 0.976 29 G CA -0.272 44.823 45.100 -0.009 0.000 0.655 29 G HN 0.625 nan 8.290 nan 0.000 0.533 30 I N 0.618 121.182 120.570 -0.009 0.000 2.775 30 I HA 0.237 4.408 4.170 0.001 0.000 0.290 30 I C 0.824 176.934 176.117 -0.011 0.000 1.203 30 I CA 0.173 61.469 61.300 -0.007 0.000 1.433 30 I CB 0.298 38.294 38.000 -0.007 0.000 1.354 30 I HN 0.123 nan 8.210 nan 0.000 0.579 31 K N 4.997 125.392 120.400 -0.007 0.000 2.154 31 K HA 0.124 4.445 4.320 0.001 0.000 0.264 31 K C 0.733 177.327 176.600 -0.011 0.000 1.008 31 K CA -0.475 55.807 56.287 -0.009 0.000 0.937 31 K CB 1.601 34.098 32.500 -0.005 0.000 1.002 31 K HN 0.491 nan 8.250 nan 0.000 0.469 32 V N 1.863 121.768 119.914 -0.015 0.000 2.546 32 V HA -0.259 3.861 4.120 0.001 0.000 0.254 32 V C 1.960 178.048 176.094 -0.009 0.000 1.076 32 V CA 2.649 64.938 62.300 -0.018 0.000 1.087 32 V CB -0.596 31.214 31.823 -0.022 0.000 0.674 32 V HN 1.092 nan 8.190 nan 0.000 0.470 33 T N -3.850 110.703 114.554 -0.002 0.000 3.043 33 T HA -0.042 4.309 4.350 0.001 0.000 0.263 33 T C 1.536 176.244 174.700 0.013 0.000 1.094 33 T CA 1.126 63.229 62.100 0.006 0.000 1.127 33 T CB -0.142 68.729 68.868 0.004 0.000 0.905 33 T HN 0.557 nan 8.240 nan 0.000 0.490 34 E N 0.831 121.037 120.200 0.011 0.000 2.107 34 E HA 0.018 4.368 4.350 0.001 0.000 0.191 34 E C 2.264 178.880 176.600 0.026 0.000 0.982 34 E CA 0.760 57.171 56.400 0.018 0.000 0.809 34 E CB -0.173 29.535 29.700 0.012 0.000 0.756 34 E HN 0.319 nan 8.360 nan 0.000 0.459 35 V N 1.280 121.202 119.914 0.014 0.000 2.358 35 V HA -0.273 3.848 4.120 0.001 0.000 0.246 35 V C 2.299 178.418 176.094 0.042 0.000 1.047 35 V CA 1.736 64.043 62.300 0.011 0.000 1.035 35 V CB -0.822 30.984 31.823 -0.028 0.000 0.658 35 V HN 0.337 nan 8.190 nan 0.000 0.452 36 A N -0.119 122.726 122.820 0.042 0.000 1.884 36 A HA -0.349 3.971 4.320 0.001 0.000 0.219 36 A C 2.331 179.981 177.584 0.111 0.000 1.197 36 A CA 2.617 54.703 52.037 0.082 0.000 0.637 36 A CB -0.607 18.425 19.000 0.054 0.000 0.827 36 A HN 0.508 nan 8.150 nan 0.000 0.450 37 K N -1.268 119.176 120.400 0.074 0.000 2.097 37 K HA -0.157 4.163 4.320 0.001 0.000 0.206 37 K C 2.339 178.996 176.600 0.095 0.000 1.049 37 K CA 1.677 58.005 56.287 0.069 0.000 0.933 37 K CB -0.090 32.437 32.500 0.045 0.000 0.717 37 K HN 0.392 nan 8.250 nan 0.000 0.442 38 R N -0.413 120.151 120.500 0.107 0.000 2.153 38 R HA -0.005 4.336 4.340 0.001 0.000 0.218 38 R C 2.017 178.459 176.300 0.238 0.000 1.072 38 R CA 1.319 57.499 56.100 0.134 0.000 0.990 38 R CB -0.337 30.023 30.300 0.100 0.000 0.889 38 R HN 0.266 nan 8.270 nan 0.000 0.452 39 G N -0.781 108.195 108.800 0.293 0.000 2.422 39 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 39 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 39 G C 1.421 176.658 174.900 0.562 0.000 1.140 39 G CA 0.537 45.981 45.100 0.574 0.000 0.775 39 G HN 0.479 nan 8.290 nan 0.000 0.545 40 G N 1.187 110.162 108.800 0.292 0.000 2.422 40 G HA2 -0.118 3.842 3.960 0.001 0.000 0.218 40 G HA3 -0.118 3.842 3.960 0.001 0.000 0.218 40 G C 1.598 176.563 174.900 0.108 0.000 1.146 40 G CA 1.196 46.357 45.100 0.102 0.000 0.769 40 G HN 0.640 nan 8.290 nan 0.000 0.547 41 E N -0.238 120.035 120.200 0.123 0.000 2.431 41 E HA 0.221 4.571 4.350 0.001 0.000 0.200 41 E C 2.179 178.820 176.600 0.069 0.000 0.995 41 E CA -0.260 56.185 56.400 0.074 0.000 0.915 41 E CB -0.108 29.628 29.700 0.059 0.000 0.930 41 E HN 0.358 nan 8.360 nan 0.000 0.496 42 L N 0.528 121.828 121.223 0.127 0.000 2.291 42 L HA 0.016 4.357 4.340 0.001 0.000 0.214 42 L C 2.207 179.029 176.870 -0.081 0.000 1.120 42 L CA 0.863 55.760 54.840 0.094 0.000 0.799 42 L CB -0.259 41.970 42.059 0.284 0.000 0.925 42 L HN 0.360 nan 8.230 nan 0.000 0.446 43 W N 1.142 122.208 121.300 -0.390 0.000 2.452 43 W HA -0.156 4.505 4.660 0.000 0.000 0.313 43 W C 2.491 178.840 176.519 -0.283 0.000 1.176 43 W CA 0.792 57.823 57.345 -0.523 0.000 1.350 43 W CB -0.043 29.168 29.460 -0.416 0.000 1.148 43 W HN -0.013 nan 8.180 nan 0.000 0.498 44 R N 0.458 120.876 120.500 -0.136 0.000 2.103 44 R HA -0.190 4.151 4.340 0.001 0.000 0.242 44 R C 2.346 178.519 176.300 -0.211 0.000 1.142 44 R CA 1.967 57.942 56.100 -0.209 0.000 0.960 44 R CB -0.978 29.270 30.300 -0.086 0.000 0.858 44 R HN 0.170 nan 8.270 nan 0.000 0.439 45 A N 0.976 123.713 122.820 -0.139 0.000 2.121 45 A HA -0.061 4.260 4.320 0.001 0.000 0.218 45 A C 1.331 178.823 177.584 -0.153 0.000 1.154 45 A CA 0.259 52.228 52.037 -0.114 0.000 0.679 45 A CB -0.319 18.649 19.000 -0.053 0.000 0.795 45 A HN 0.269 nan 8.150 nan 0.000 0.458 46 M N 0.704 120.157 119.600 -0.244 0.000 2.364 46 M HA 0.073 4.554 4.480 0.001 0.000 0.342 46 M C 0.542 176.686 176.300 -0.260 0.000 1.601 46 M CA 0.317 55.466 55.300 -0.252 0.000 1.156 46 M CB 0.386 32.771 32.600 -0.359 0.000 1.912 46 M HN 0.220 nan 8.290 nan 0.000 0.460 47 K N 2.039 122.348 120.400 -0.153 0.000 2.167 47 K HA -0.044 4.276 4.320 0.001 0.000 0.203 47 K C -0.034 176.493 176.600 -0.122 0.000 1.052 47 K CA 0.779 56.987 56.287 -0.131 0.000 0.956 47 K CB 0.248 32.699 32.500 -0.081 0.000 0.735 47 K HN 0.586 nan 8.250 nan 0.000 0.451 48 D N 0.793 121.137 120.400 -0.092 0.000 2.477 48 D HA 0.100 4.741 4.640 0.001 0.000 0.239 48 D C -0.423 175.850 176.300 -0.045 0.000 1.102 48 D CA -0.105 53.858 54.000 -0.062 0.000 0.901 48 D CB 0.693 41.478 40.800 -0.025 0.000 1.026 48 D HN -0.136 nan 8.370 nan 0.000 0.515 49 K N 1.147 121.493 120.400 -0.090 0.000 2.410 49 K HA 0.030 4.350 4.320 0.001 0.000 0.200 49 K C 1.715 178.357 176.600 0.071 0.000 1.023 49 K CA 0.027 56.299 56.287 -0.024 0.000 1.149 49 K CB 0.407 32.750 32.500 -0.261 0.000 0.859 49 K HN 0.332 nan 8.250 nan 0.000 0.514 50 S N 1.107 116.805 115.700 -0.003 0.000 2.356 50 S HA -0.222 4.249 4.470 0.001 0.000 0.223 50 S C 1.951 176.518 174.600 -0.054 0.000 1.032 50 S CA 0.980 59.168 58.200 -0.020 0.000 1.005 50 S CB -0.133 63.042 63.200 -0.041 0.000 0.867 50 S HN 0.345 nan 8.310 nan 0.000 0.449 51 E N 0.483 120.567 120.200 -0.193 0.000 2.070 51 E HA -0.191 4.159 4.350 0.001 0.000 0.197 51 E C 1.652 178.047 176.600 -0.341 0.000 1.004 51 E CA 1.766 57.916 56.400 -0.416 0.000 0.805 51 E CB -0.262 28.953 29.700 -0.808 0.000 0.744 51 E HN 0.856 nan 8.360 nan 0.000 0.451 52 W N 0.418 121.825 121.300 0.178 0.000 2.584 52 W HA 0.048 4.708 4.660 0.001 0.000 0.264 52 W C 2.174 178.812 176.519 0.199 0.000 1.264 52 W CA 0.008 57.487 57.345 0.223 0.000 1.306 52 W CB 0.099 29.783 29.460 0.374 0.000 1.110 52 W HN 0.131 nan 8.180 nan 0.000 0.606 53 E N 0.711 121.103 120.200 0.320 0.000 2.072 53 E HA -0.122 4.228 4.350 0.001 0.000 0.190 53 E C 2.403 179.083 176.600 0.132 0.000 0.982 53 E CA 1.159 57.690 56.400 0.218 0.000 0.803 53 E CB -0.327 29.467 29.700 0.158 0.000 0.755 53 E HN 0.199 nan 8.360 nan 0.000 0.453 54 A N 1.462 124.327 122.820 0.076 0.000 1.908 54 A HA -0.250 4.070 4.320 0.001 0.000 0.218 54 A C 1.958 179.577 177.584 0.059 0.000 1.181 54 A CA 1.628 53.689 52.037 0.040 0.000 0.627 54 A CB -0.283 18.711 19.000 -0.010 0.000 0.818 54 A HN 0.029 nan 8.150 nan 0.000 0.445 55 K N -0.559 119.892 120.400 0.084 0.000 2.057 55 K HA 0.049 4.370 4.320 0.001 0.000 0.206 55 K C 2.236 178.908 176.600 0.120 0.000 1.050 55 K CA 0.981 57.332 56.287 0.106 0.000 0.935 55 K CB -0.273 32.326 32.500 0.165 0.000 0.715 55 K HN 0.428 nan 8.250 nan 0.000 0.439 56 A N 1.152 124.063 122.820 0.150 0.000 1.972 56 A HA -0.103 4.217 4.320 0.001 0.000 0.219 56 A C 2.236 179.873 177.584 0.090 0.000 1.169 56 A CA 1.791 53.901 52.037 0.121 0.000 0.635 56 A CB -0.555 18.534 19.000 0.149 0.000 0.810 56 A HN 0.342 nan 8.150 nan 0.000 0.446 57 A N -0.087 122.786 122.820 0.088 0.000 1.840 57 A HA -0.090 4.230 4.320 0.001 0.000 0.214 57 A C 2.079 179.704 177.584 0.067 0.000 1.198 57 A CA 1.908 53.988 52.037 0.072 0.000 0.608 57 A CB -0.548 18.490 19.000 0.063 0.000 0.839 57 A HN 0.470 nan 8.150 nan 0.000 0.443 58 K N -0.248 120.189 120.400 0.061 0.000 2.034 58 K HA -0.201 4.120 4.320 0.001 0.000 0.214 58 K C 2.113 178.754 176.600 0.069 0.000 1.051 58 K CA 1.720 58.041 56.287 0.057 0.000 0.931 58 K CB -0.431 32.098 32.500 0.048 0.000 0.715 58 K HN 0.391 nan 8.250 nan 0.000 0.446 59 A N 0.976 123.839 122.820 0.071 0.000 1.927 59 A HA -0.295 4.025 4.320 0.001 0.000 0.220 59 A C 2.082 179.727 177.584 0.103 0.000 1.185 59 A CA 2.184 54.265 52.037 0.074 0.000 0.639 59 A CB -0.591 18.439 19.000 0.051 0.000 0.820 59 A HN 0.407 nan 8.150 nan 0.000 0.451 60 K N -0.877 119.579 120.400 0.093 0.000 2.025 60 K HA -0.171 4.150 4.320 0.001 0.000 0.207 60 K C 1.601 178.294 176.600 0.155 0.000 1.049 60 K CA 1.534 57.898 56.287 0.128 0.000 0.933 60 K CB -0.216 32.339 32.500 0.091 0.000 0.714 60 K HN 0.384 nan 8.250 nan 0.000 0.438 61 D N 1.056 121.519 120.400 0.104 0.000 2.106 61 D HA -0.174 4.466 4.640 0.001 0.000 0.191 61 D C 1.543 177.892 176.300 0.081 0.000 0.997 61 D CA 1.534 55.583 54.000 0.082 0.000 0.834 61 D CB -0.430 40.406 40.800 0.059 0.000 0.956 61 D HN 0.220 nan 8.370 nan 0.000 0.448 62 D N -0.816 119.637 120.400 0.088 0.000 2.106 62 D HA -0.198 4.443 4.640 0.001 0.000 0.191 62 D C 1.900 178.260 176.300 0.101 0.000 0.997 62 D CA 0.880 54.929 54.000 0.081 0.000 0.834 62 D CB -0.596 40.253 40.800 0.082 0.000 0.956 62 D HN 0.288 nan 8.370 nan 0.000 0.448 63 Y N 1.697 122.008 120.300 0.018 0.000 2.128 63 Y HA -0.237 4.314 4.550 0.000 0.000 0.284 63 Y C 1.734 177.645 175.900 0.018 0.000 1.154 63 Y CA 1.800 59.908 58.100 0.012 0.000 1.149 63 Y CB -0.234 38.231 38.460 0.008 0.000 0.976 63 Y HN -0.125 nan 8.280 nan 0.000 0.505 64 D N -0.128 120.295 120.400 0.038 0.000 2.123 64 D HA -0.176 4.464 4.640 0.001 0.000 0.196 64 D C 2.166 178.412 176.300 -0.089 0.000 0.992 64 D CA 1.266 55.238 54.000 -0.047 0.000 0.833 64 D CB -0.164 40.671 40.800 0.058 0.000 0.954 64 D HN 0.316 nan 8.370 nan 0.000 0.455 65 R N 0.440 120.917 120.500 -0.039 0.000 2.148 65 R HA 0.104 4.444 4.340 0.001 0.000 0.223 65 R C 2.043 178.314 176.300 -0.049 0.000 1.088 65 R CA 0.731 56.814 56.100 -0.029 0.000 0.985 65 R CB -0.568 29.732 30.300 -0.000 0.000 0.880 65 R HN 0.125 nan 8.270 nan 0.000 0.451 66 A N 0.543 123.314 122.820 -0.081 0.000 2.014 66 A HA -0.037 4.283 4.320 0.001 0.000 0.218 66 A C 2.327 179.839 177.584 -0.119 0.000 1.163 66 A CA 0.895 52.884 52.037 -0.080 0.000 0.652 66 A CB -0.207 18.752 19.000 -0.068 0.000 0.808 66 A HN 0.069 nan 8.150 nan 0.000 0.449 67 V N 0.285 120.045 119.914 -0.257 0.000 2.379 67 V HA -0.232 3.889 4.120 0.001 0.000 0.245 67 V C 2.431 178.504 176.094 -0.035 0.000 1.044 67 V CA 2.136 64.314 62.300 -0.204 0.000 1.036 67 V CB -0.696 30.919 31.823 -0.348 0.000 0.664 67 V HN 0.651 nan 8.190 nan 0.000 0.453 68 K N -0.249 120.121 120.400 -0.050 0.000 2.160 68 K HA -0.253 4.068 4.320 0.001 0.000 0.206 68 K C 2.172 178.774 176.600 0.003 0.000 1.047 68 K CA 1.637 57.916 56.287 -0.015 0.000 0.930 68 K CB -0.015 32.474 32.500 -0.018 0.000 0.720 68 K HN 0.417 nan 8.250 nan 0.000 0.450 69 E N 0.221 120.429 120.200 0.013 0.000 2.005 69 E HA -0.167 4.183 4.350 0.001 0.000 0.191 69 E C 1.741 178.374 176.600 0.055 0.000 0.987 69 E CA 0.999 57.416 56.400 0.028 0.000 0.814 69 E CB -0.621 29.099 29.700 0.034 0.000 0.772 69 E HN 0.280 nan 8.360 nan 0.000 0.453 70 F N 2.684 122.602 119.950 -0.054 0.000 2.032 70 F HA -0.245 4.282 4.527 0.000 0.000 0.297 70 F C 1.427 177.206 175.800 -0.035 0.000 1.125 70 F CA 2.109 60.083 58.000 -0.042 0.000 1.202 70 F CB -0.238 38.732 39.000 -0.051 0.000 0.958 70 F HN 0.018 nan 8.300 nan 0.000 0.491 71 E N -0.010 120.235 120.200 0.074 0.000 2.346 71 E HA 0.436 4.786 4.350 0.001 0.000 0.317 71 E C 0.227 176.790 176.600 -0.061 0.000 1.404 71 E CA 0.304 56.676 56.400 -0.047 0.000 1.534 71 E CB 0.102 29.866 29.700 0.107 0.000 1.309 71 E HN 0.464 nan 8.360 nan 0.000 0.499 72 A N 2.700 125.454 122.820 -0.110 0.000 1.475 72 A HA -0.011 4.309 4.320 0.001 0.000 0.201 72 A C 0.512 178.042 177.584 -0.090 0.000 1.981 72 A CA -0.394 51.597 52.037 -0.076 0.000 1.612 72 A CB 0.005 18.981 19.000 -0.039 0.000 1.532 72 A HN 0.277 nan 8.150 nan 0.000 0.294 73 N N 1.826 120.467 118.700 -0.098 0.000 2.455 73 N HA 0.430 5.170 4.740 0.001 0.000 0.258 73 N C 0.751 176.178 175.510 -0.138 0.000 1.158 73 N CA 1.033 54.030 53.050 -0.089 0.000 0.893 73 N CB 0.284 38.741 38.487 -0.050 0.000 1.173 73 N HN 1.091 nan 8.380 nan 0.000 0.503 74 G N 0.000 108.675 108.800 -0.209 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 74 G CA 0.000 44.946 45.100 -0.257 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925