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 1czp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.274 177.584 -0.516 0.000 1.274 1 A CA 0.000 51.777 52.037 -0.433 0.000 0.836 1 A CB 0.000 18.575 19.000 -0.708 0.000 0.831 2 T N 1.489 115.716 114.554 -0.546 0.000 2.840 2 T HA 0.649 4.997 4.350 -0.004 0.000 0.287 2 T C -1.240 173.227 174.700 -0.390 0.000 0.991 2 T CA -0.005 61.877 62.100 -0.364 0.000 0.964 2 T CB 0.280 69.051 68.868 -0.161 0.000 0.954 2 T HN 0.386 nan 8.240 nan 0.000 0.438 3 F N 2.256 122.223 119.950 0.028 0.000 2.443 3 F HA 0.496 5.022 4.527 -0.002 0.000 0.335 3 F C 0.709 176.527 175.800 0.030 0.000 1.104 3 F CA -1.413 56.604 58.000 0.029 0.000 1.013 3 F CB 1.359 40.380 39.000 0.035 0.000 1.136 3 F HN 0.321 nan 8.300 nan 0.000 0.470 4 K N 2.893 123.430 120.400 0.228 0.000 2.339 4 K HA 0.504 4.821 4.320 -0.004 0.000 0.286 4 K C -1.196 175.475 176.600 0.118 0.000 1.050 4 K CA -0.315 56.052 56.287 0.133 0.000 0.956 4 K CB 0.871 33.428 32.500 0.095 0.000 0.990 4 K HN 0.604 nan 8.250 nan 0.000 0.475 5 V N 2.924 122.891 119.914 0.090 0.000 2.588 5 V HA 0.428 4.546 4.120 -0.004 0.000 0.304 5 V C -1.068 175.042 176.094 0.028 0.000 1.042 5 V CA -0.333 62.002 62.300 0.057 0.000 0.877 5 V CB 1.991 33.849 31.823 0.058 0.000 0.996 5 V HN 0.809 nan 8.190 nan 0.000 0.425 6 T N 8.338 122.897 114.554 0.009 0.000 2.743 6 T HA 0.561 4.909 4.350 -0.004 0.000 0.292 6 T C -0.221 174.461 174.700 -0.029 0.000 0.972 6 T CA -0.150 61.941 62.100 -0.015 0.000 0.967 6 T CB 0.709 69.567 68.868 -0.016 0.000 0.926 6 T HN 0.655 nan 8.240 nan 0.000 0.459 7 L N 4.917 126.109 121.223 -0.051 0.000 2.264 7 L HA 0.544 4.881 4.340 -0.004 0.000 0.289 7 L C -0.163 176.652 176.870 -0.091 0.000 1.044 7 L CA -0.578 54.232 54.840 -0.049 0.000 0.807 7 L CB 0.646 42.679 42.059 -0.044 0.000 1.192 7 L HN 0.495 nan 8.230 nan 0.000 0.425 8 I N 3.390 123.924 120.570 -0.060 0.000 2.382 8 I HA 0.222 4.390 4.170 -0.004 0.000 0.286 8 I C -0.200 175.891 176.117 -0.044 0.000 1.002 8 I CA -0.298 60.953 61.300 -0.082 0.000 1.135 8 I CB 1.717 39.681 38.000 -0.059 0.000 1.288 8 I HN 0.626 nan 8.210 nan 0.000 0.448 9 N N 5.477 124.125 118.700 -0.086 0.000 2.589 9 N HA 0.163 4.900 4.740 -0.004 0.000 0.232 9 N C 0.759 176.220 175.510 -0.083 0.000 1.015 9 N CA -0.316 52.694 53.050 -0.067 0.000 0.931 9 N CB 0.854 39.265 38.487 -0.126 0.000 1.150 9 N HN 0.555 nan 8.380 nan 0.000 0.512 10 E N 2.014 122.187 120.200 -0.046 0.000 2.152 10 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 10 E C 1.649 178.220 176.600 -0.048 0.000 0.983 10 E CA 0.810 57.185 56.400 -0.041 0.000 0.818 10 E CB 0.109 29.798 29.700 -0.017 0.000 0.758 10 E HN 0.711 nan 8.360 nan 0.000 0.467 11 A N 1.286 124.069 122.820 -0.062 0.000 2.014 11 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 11 A C 1.840 179.382 177.584 -0.071 0.000 1.163 11 A CA 1.025 53.026 52.037 -0.059 0.000 0.652 11 A CB 0.027 18.989 19.000 -0.063 0.000 0.808 11 A HN 0.024 nan 8.150 nan 0.000 0.449 12 E N -1.304 118.837 120.200 -0.099 0.000 2.452 12 E HA 0.171 4.519 4.350 -0.004 0.000 0.197 12 E C 1.008 177.569 176.600 -0.065 0.000 1.022 12 E CA 0.603 56.953 56.400 -0.082 0.000 0.890 12 E CB -0.002 29.639 29.700 -0.099 0.000 0.918 12 E HN 0.693 nan 8.360 nan 0.000 0.496 13 G N 2.989 111.745 108.800 -0.072 0.000 2.314 13 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.292 13 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.292 13 G C 0.322 175.167 174.900 -0.091 0.000 1.059 13 G CA 0.912 45.971 45.100 -0.067 0.000 0.982 13 G HN 0.285 nan 8.290 nan 0.000 0.505 14 T N -2.854 111.612 114.554 -0.147 0.000 2.885 14 T HA 0.743 5.091 4.350 -0.004 0.000 0.285 14 T C -0.404 174.084 174.700 -0.353 0.000 1.019 14 T CA -0.748 61.197 62.100 -0.257 0.000 1.010 14 T CB 2.922 71.584 68.868 -0.343 0.000 1.022 14 T HN 0.480 nan 8.240 nan 0.000 0.466 15 K N 1.578 121.744 120.400 -0.390 0.000 2.463 15 K HA 0.386 4.704 4.320 -0.004 0.000 0.255 15 K C -1.384 175.003 176.600 -0.355 0.000 0.942 15 K CA -0.745 55.353 56.287 -0.314 0.000 0.814 15 K CB 0.734 33.152 32.500 -0.138 0.000 1.122 15 K HN 0.749 nan 8.250 nan 0.000 0.425 16 H N 2.184 121.156 119.070 -0.163 0.000 2.529 16 H HA 0.199 4.753 4.556 -0.004 0.000 0.348 16 H C -1.062 174.123 175.328 -0.238 0.000 1.079 16 H CA -0.650 55.218 56.048 -0.300 0.000 1.198 16 H CB 1.930 31.209 29.762 -0.804 0.000 1.521 16 H HN 0.663 nan 8.280 nan 0.000 0.514 17 E N 4.147 124.344 120.200 -0.004 0.000 2.151 17 E HA 0.455 4.803 4.350 -0.004 0.000 0.275 17 E C -0.456 176.174 176.600 0.050 0.000 0.936 17 E CA -0.633 55.776 56.400 0.015 0.000 0.777 17 E CB 0.953 30.678 29.700 0.041 0.000 1.108 17 E HN 0.632 nan 8.360 nan 0.000 0.401 18 I N 0.046 120.647 120.570 0.052 0.000 3.108 18 I HA 0.585 4.753 4.170 -0.004 0.000 0.312 18 I C -0.779 175.392 176.117 0.091 0.000 1.095 18 I CA -0.985 60.376 61.300 0.102 0.000 1.000 18 I CB 2.206 40.281 38.000 0.123 0.000 1.229 18 I HN 0.263 nan 8.210 nan 0.000 0.454 19 E N 2.844 123.100 120.200 0.093 0.000 2.176 19 E HA 0.528 4.876 4.350 -0.004 0.000 0.267 19 E C -1.336 175.314 176.600 0.084 0.000 0.893 19 E CA -0.638 55.810 56.400 0.080 0.000 0.761 19 E CB 2.774 32.506 29.700 0.053 0.000 1.133 19 E HN 0.486 nan 8.360 nan 0.000 0.409 20 V N 4.568 124.546 119.914 0.107 0.000 2.443 20 V HA 0.287 4.405 4.120 -0.004 0.000 0.293 20 V C -2.321 173.842 176.094 0.115 0.000 1.021 20 V CA -2.237 60.137 62.300 0.124 0.000 0.848 20 V CB 1.772 33.695 31.823 0.166 0.000 0.998 20 V HN 0.442 nan 8.190 nan 0.000 0.424 21 P HA 0.048 nan 4.420 nan 0.000 0.267 21 P C 0.348 177.712 177.300 0.106 0.000 1.200 21 P CA 0.029 63.146 63.100 0.028 0.000 0.772 21 P CB 0.520 32.229 31.700 0.014 0.000 0.855 22 D N 0.678 121.105 120.400 0.045 0.000 2.351 22 D HA -0.180 4.458 4.640 -0.004 0.000 0.216 22 D C 0.341 176.684 176.300 0.072 0.000 0.968 22 D CA 1.038 55.145 54.000 0.178 0.000 0.899 22 D CB -0.614 40.254 40.800 0.113 0.000 0.907 22 D HN 0.334 nan 8.370 nan 0.000 0.514 23 D N -0.886 119.518 120.400 0.006 0.000 2.593 23 D HA 0.140 4.778 4.640 -0.004 0.000 0.241 23 D C -0.321 176.035 176.300 0.094 0.000 1.257 23 D CA -0.509 53.419 54.000 -0.120 0.000 0.828 23 D CB -0.434 40.274 40.800 -0.153 0.000 1.049 23 D HN 0.417 nan 8.370 nan 0.000 0.490 24 E N 0.064 120.407 120.200 0.238 0.000 2.266 24 E HA 0.284 4.632 4.350 -0.004 0.000 0.268 24 E C -0.955 175.729 176.600 0.139 0.000 0.879 24 E CA -0.838 55.641 56.400 0.132 0.000 0.762 24 E CB 1.332 31.075 29.700 0.072 0.000 1.199 24 E HN -0.126 nan 8.360 nan 0.000 0.422 25 Y N 2.850 123.130 120.300 -0.033 0.000 2.480 25 Y HA 0.047 4.595 4.550 -0.004 0.000 0.338 25 Y C 1.519 177.383 175.900 -0.060 0.000 1.220 25 Y CA 0.024 58.002 58.100 -0.204 0.000 1.430 25 Y CB 0.270 38.573 38.460 -0.261 0.000 1.311 25 Y HN 0.600 nan 8.280 nan 0.000 0.575 26 I N 1.299 121.943 120.570 0.123 0.000 2.163 26 I HA -0.330 3.838 4.170 -0.004 0.000 0.243 26 I C 2.216 178.374 176.117 0.069 0.000 1.085 26 I CA 1.311 62.663 61.300 0.087 0.000 1.347 26 I CB -0.253 37.782 38.000 0.058 0.000 1.044 26 I HN 0.621 nan 8.210 nan 0.000 0.408 27 L N 0.923 122.168 121.223 0.035 0.000 2.017 27 L HA -0.250 4.087 4.340 -0.004 0.000 0.208 27 L C 1.927 178.804 176.870 0.011 0.000 1.073 27 L CA 2.061 56.905 54.840 0.006 0.000 0.745 27 L CB -0.812 41.209 42.059 -0.063 0.000 0.894 27 L HN 0.181 nan 8.230 nan 0.000 0.432 28 D N 0.039 120.457 120.400 0.030 0.000 2.123 28 D HA -0.171 4.467 4.640 -0.004 0.000 0.196 28 D C 2.208 178.531 176.300 0.038 0.000 0.992 28 D CA 1.614 55.626 54.000 0.020 0.000 0.833 28 D CB -0.350 40.481 40.800 0.052 0.000 0.954 28 D HN 0.522 nan 8.370 nan 0.000 0.455 29 A N 0.976 123.834 122.820 0.064 0.000 1.898 29 A HA 0.010 4.327 4.320 -0.004 0.000 0.216 29 A C 2.317 179.960 177.584 0.099 0.000 1.181 29 A CA 2.137 54.218 52.037 0.074 0.000 0.620 29 A CB -0.800 18.253 19.000 0.088 0.000 0.819 29 A HN 0.227 nan 8.150 nan 0.000 0.442 30 A N -0.037 122.853 122.820 0.116 0.000 1.883 30 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 30 A C 1.928 179.619 177.584 0.178 0.000 1.186 30 A CA 1.854 54.004 52.037 0.190 0.000 0.624 30 A CB -0.632 18.464 19.000 0.161 0.000 0.822 30 A HN 0.638 nan 8.150 nan 0.000 0.444 31 E N -0.476 119.783 120.200 0.099 0.000 2.077 31 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 31 E C 2.012 178.625 176.600 0.022 0.000 0.989 31 E CA 1.340 57.775 56.400 0.059 0.000 0.800 31 E CB -0.196 29.516 29.700 0.020 0.000 0.746 31 E HN 0.739 nan 8.360 nan 0.000 0.452 32 E N 0.627 120.841 120.200 0.024 0.000 2.160 32 E HA -0.204 4.143 4.350 -0.004 0.000 0.195 32 E C 1.633 178.228 176.600 -0.010 0.000 0.991 32 E CA 0.879 57.283 56.400 0.006 0.000 0.810 32 E CB 0.028 29.737 29.700 0.015 0.000 0.742 32 E HN 0.274 nan 8.360 nan 0.000 0.466 33 Q N -1.004 118.803 119.800 0.012 0.000 2.365 33 Q HA 0.108 4.446 4.340 -0.004 0.000 0.203 33 Q C 0.663 176.514 176.000 -0.249 0.000 0.929 33 Q CA 0.369 56.158 55.803 -0.023 0.000 0.948 33 Q CB 1.050 29.861 28.738 0.122 0.000 1.043 33 Q HN 0.380 nan 8.270 nan 0.000 0.505 34 G N 0.152 108.798 108.800 -0.256 0.000 2.163 34 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.213 34 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.213 34 G C -0.637 173.929 174.900 -0.556 0.000 0.991 34 G CA -0.572 44.272 45.100 -0.427 0.000 0.653 34 G HN 0.279 nan 8.290 nan 0.000 0.518 35 Y N 1.980 122.265 120.300 -0.025 0.000 2.464 35 Y HA 0.470 5.018 4.550 -0.003 0.000 0.326 35 Y C -0.037 175.890 175.900 0.046 0.000 0.969 35 Y CA -1.659 56.431 58.100 -0.016 0.000 1.270 35 Y CB 0.962 39.412 38.460 -0.017 0.000 1.103 35 Y HN 0.017 nan 8.280 nan 0.000 0.491 36 D N 4.032 124.538 120.400 0.178 0.000 2.424 36 D HA 0.353 4.991 4.640 -0.004 0.000 0.244 36 D C -0.253 176.170 176.300 0.204 0.000 1.134 36 D CA 0.481 54.587 54.000 0.178 0.000 0.881 36 D CB 1.207 42.091 40.800 0.140 0.000 1.191 36 D HN 0.453 nan 8.370 nan 0.000 0.445 37 L N 2.443 123.783 121.223 0.194 0.000 2.376 37 L HA 0.383 4.720 4.340 -0.004 0.000 0.258 37 L C -2.376 174.558 176.870 0.107 0.000 1.013 37 L CA -2.053 52.848 54.840 0.102 0.000 0.822 37 L CB 2.547 44.653 42.059 0.077 0.000 1.388 37 L HN 0.133 nan 8.230 nan 0.000 0.413 38 P HA 0.268 nan 4.420 nan 0.000 0.268 38 P C -1.247 176.097 177.300 0.074 0.000 1.205 38 P CA 0.205 63.248 63.100 -0.095 0.000 0.771 38 P CB 0.333 31.915 31.700 -0.197 0.000 0.858 39 F N -1.519 118.382 119.950 -0.082 0.000 2.741 39 F HA 0.638 5.162 4.527 -0.004 0.000 0.311 39 F C 0.113 175.871 175.800 -0.071 0.000 1.149 39 F CA -0.757 57.195 58.000 -0.080 0.000 0.930 39 F CB 0.653 39.613 39.000 -0.067 0.000 1.312 39 F HN 0.247 nan 8.300 nan 0.000 0.450 40 S N -0.230 115.553 115.700 0.138 0.000 4.403 40 S HA 0.037 4.504 4.470 -0.004 0.000 0.183 40 S C 1.642 176.333 174.600 0.151 0.000 1.070 40 S CA 0.718 58.949 58.200 0.051 0.000 1.145 40 S CB -0.589 62.579 63.200 -0.054 0.000 1.585 40 S HN 1.279 nan 8.310 nan 0.000 0.634 41 C N 2.955 122.295 119.300 0.067 0.000 2.464 41 C HA 0.475 4.933 4.460 -0.004 0.000 0.278 41 C C 1.408 176.421 174.990 0.038 0.000 1.375 41 C CA 0.682 59.725 59.018 0.042 0.000 1.761 41 C CB -1.663 26.076 27.740 -0.002 0.000 1.944 41 C HN 0.771 nan 8.230 nan 0.000 0.509 42 R N -0.163 120.352 120.500 0.025 0.000 3.758 42 R HA -0.212 4.126 4.340 -0.004 0.000 0.299 42 R C 0.627 176.867 176.300 -0.099 0.000 1.182 42 R CA 0.666 56.725 56.100 -0.069 0.000 0.809 42 R CB -2.113 28.121 30.300 -0.111 0.000 1.249 42 R HN 0.854 nan 8.270 nan 0.000 0.497 43 A N -0.650 122.125 122.820 -0.075 0.000 2.635 43 A HA 0.521 4.838 4.320 -0.004 0.000 0.279 43 A C 1.273 178.818 177.584 -0.065 0.000 1.122 43 A CA 0.683 52.681 52.037 -0.065 0.000 0.965 43 A CB 0.870 19.860 19.000 -0.016 0.000 1.221 43 A HN 0.810 nan 8.150 nan 0.000 0.566 44 G N -1.226 107.524 108.800 -0.084 0.000 2.160 44 G HA2 0.038 3.995 3.960 -0.004 0.000 0.251 44 G HA3 0.038 3.995 3.960 -0.004 0.000 0.251 44 G C 0.696 175.616 174.900 0.033 0.000 1.008 44 G CA 0.483 45.554 45.100 -0.048 0.000 0.724 44 G HN 1.739 nan 8.290 nan 0.000 0.514 45 A N -1.119 121.716 122.820 0.024 0.000 2.606 45 A HA 0.610 4.928 4.320 -0.004 0.000 0.290 45 A C 1.547 179.153 177.584 0.036 0.000 1.174 45 A CA 1.140 53.234 52.037 0.096 0.000 0.958 45 A CB -0.410 18.632 19.000 0.070 0.000 1.194 45 A HN 1.872 nan 8.150 nan 0.000 0.526 46 C N -3.887 115.283 119.300 -0.217 0.000 4.665 46 C HA 0.415 4.873 4.460 -0.004 0.000 0.452 46 C C 1.454 175.852 174.990 -0.986 0.000 1.647 46 C CA 1.129 59.830 59.018 -0.527 0.000 2.146 46 C CB 0.075 27.676 27.740 -0.230 0.000 3.201 46 C HN 1.764 nan 8.230 nan 0.000 0.626 47 S N 0.186 115.413 115.700 -0.788 0.000 2.319 47 S HA -0.292 4.176 4.470 -0.004 0.000 0.253 47 S C 0.836 175.313 174.600 -0.204 0.000 1.235 47 S CA 1.919 59.812 58.200 -0.512 0.000 1.388 47 S CB -2.832 60.017 63.200 -0.584 0.000 1.723 47 S HN 0.848 nan 8.310 nan 0.000 0.611 48 T N 1.958 116.401 114.554 -0.184 0.000 2.788 48 T HA -0.075 4.273 4.350 -0.004 0.000 0.268 48 T C 1.954 176.615 174.700 -0.065 0.000 1.044 48 T CA 1.681 63.719 62.100 -0.104 0.000 1.139 48 T CB -0.876 67.932 68.868 -0.101 0.000 0.867 48 T HN 1.340 nan 8.240 nan 0.000 0.454 49 C N 1.845 121.117 119.300 -0.047 0.000 2.559 49 C HA 0.791 5.249 4.460 -0.004 0.000 0.300 49 C C 1.228 176.206 174.990 -0.020 0.000 1.288 49 C CA -1.862 57.140 59.018 -0.026 0.000 1.699 49 C CB -2.008 25.730 27.740 -0.004 0.000 1.819 49 C HN 0.435 nan 8.230 nan 0.000 0.600 50 A N 0.976 123.795 122.820 -0.000 0.000 2.498 50 A HA 0.567 4.885 4.320 -0.004 0.000 0.239 50 A C 0.714 178.350 177.584 0.087 0.000 1.068 50 A CA 0.898 52.972 52.037 0.063 0.000 0.766 50 A CB -0.223 18.830 19.000 0.089 0.000 1.003 50 A HN 1.060 nan 8.150 nan 0.000 0.497 51 G N 0.342 109.210 108.800 0.112 0.000 2.730 51 G HA2 0.593 4.550 3.960 -0.004 0.000 0.289 51 G HA3 0.593 4.550 3.960 -0.004 0.000 0.289 51 G C -0.996 173.956 174.900 0.085 0.000 1.341 51 G CA -0.674 44.482 45.100 0.093 0.000 0.932 51 G HN 0.774 nan 8.290 nan 0.000 0.481 52 K N 0.590 120.971 120.400 -0.032 0.000 2.507 52 K HA 0.453 4.770 4.320 -0.004 0.000 0.252 52 K C -0.379 176.124 176.600 -0.161 0.000 0.943 52 K CA -0.629 55.516 56.287 -0.237 0.000 0.808 52 K CB 1.395 33.657 32.500 -0.396 0.000 1.142 52 K HN 0.378 nan 8.250 nan 0.000 0.426 53 L N 4.170 125.298 121.223 -0.159 0.000 2.490 53 L HA -0.006 4.332 4.340 -0.004 0.000 0.274 53 L C 1.144 177.951 176.870 -0.106 0.000 1.201 53 L CA -0.234 54.543 54.840 -0.105 0.000 0.869 53 L CB 0.784 42.791 42.059 -0.088 0.000 1.123 53 L HN 0.563 nan 8.230 nan 0.000 0.484 54 V N 0.764 120.634 119.914 -0.074 0.000 2.581 54 V HA 0.057 4.175 4.120 -0.004 0.000 0.240 54 V C 0.704 176.766 176.094 -0.053 0.000 1.054 54 V CA 1.149 63.412 62.300 -0.062 0.000 1.076 54 V CB 0.656 32.450 31.823 -0.049 0.000 0.748 54 V HN 0.920 nan 8.190 nan 0.000 0.474 55 S N -1.435 114.237 115.700 -0.048 0.000 2.570 55 S HA 0.744 5.212 4.470 -0.004 0.000 0.270 55 S C -0.277 174.293 174.600 -0.049 0.000 1.149 55 S CA 0.003 58.177 58.200 -0.043 0.000 0.837 55 S CB 1.854 65.034 63.200 -0.033 0.000 1.124 55 S HN 1.669 nan 8.310 nan 0.000 0.465 56 G N 0.673 109.439 108.800 -0.055 0.000 2.710 56 G HA2 0.335 4.293 3.960 -0.004 0.000 0.668 56 G HA3 0.335 4.293 3.960 -0.004 0.000 0.668 56 G C -0.329 174.521 174.900 -0.082 0.000 1.320 56 G CA -0.079 44.974 45.100 -0.078 0.000 0.860 56 G HN 2.282 nan 8.290 nan 0.000 0.538 57 T N -2.871 111.615 114.554 -0.112 0.000 2.906 57 T HA 0.950 5.297 4.350 -0.004 0.000 0.295 57 T C 0.065 174.709 174.700 -0.093 0.000 1.075 57 T CA 0.036 62.082 62.100 -0.090 0.000 1.005 57 T CB 1.878 70.696 68.868 -0.084 0.000 1.136 57 T HN 2.329 nan 8.240 nan 0.000 0.498 58 V N -1.524 118.366 119.914 -0.039 0.000 3.078 58 V HA 0.831 4.949 4.120 -0.004 0.000 0.311 58 V C -1.599 174.523 176.094 0.047 0.000 1.138 58 V CA -1.064 61.240 62.300 0.006 0.000 1.007 58 V CB 2.017 33.855 31.823 0.024 0.000 1.045 58 V HN 1.019 nan 8.190 nan 0.000 0.432 59 D N 2.370 122.842 120.400 0.120 0.000 2.454 59 D HA 0.371 5.009 4.640 -0.004 0.000 0.225 59 D C 0.211 176.624 176.300 0.190 0.000 1.081 59 D CA -0.177 53.919 54.000 0.160 0.000 0.864 59 D CB 1.427 42.350 40.800 0.204 0.000 1.040 59 D HN 0.831 nan 8.370 nan 0.000 0.517 60 Q N 2.011 121.876 119.800 0.108 0.000 2.211 60 Q HA 0.264 4.602 4.340 -0.004 0.000 0.301 60 Q C 0.217 176.258 176.000 0.069 0.000 0.884 60 Q CA -0.545 55.297 55.803 0.065 0.000 1.115 60 Q CB 0.473 29.223 28.738 0.020 0.000 1.217 60 Q HN 0.122 nan 8.270 nan 0.000 0.451 61 S N 1.275 117.041 115.700 0.110 0.000 2.419 61 S HA -0.156 4.312 4.470 -0.004 0.000 0.235 61 S C 0.904 175.552 174.600 0.079 0.000 1.019 61 S CA 1.477 59.732 58.200 0.092 0.000 0.982 61 S CB -0.087 63.178 63.200 0.108 0.000 0.789 61 S HN 0.521 nan 8.310 nan 0.000 0.490 62 D N 1.213 121.665 120.400 0.086 0.000 2.348 62 D HA -0.012 4.626 4.640 -0.004 0.000 0.216 62 D C 1.027 177.336 176.300 0.016 0.000 0.970 62 D CA 0.380 54.415 54.000 0.059 0.000 0.889 62 D CB -0.280 40.562 40.800 0.069 0.000 0.912 62 D HN 0.638 nan 8.370 nan 0.000 0.524 63 Q N 0.553 120.358 119.800 0.008 0.000 2.417 63 Q HA 0.213 4.551 4.340 -0.004 0.000 0.241 63 Q C 0.707 176.729 176.000 0.037 0.000 1.008 63 Q CA 0.188 55.999 55.803 0.013 0.000 0.901 63 Q CB 1.112 29.862 28.738 0.019 0.000 1.259 63 Q HN -0.070 nan 8.270 nan 0.000 0.489 64 S N 0.633 116.371 115.700 0.062 0.000 2.733 64 S HA 0.110 4.578 4.470 -0.004 0.000 0.270 64 S C 0.766 175.412 174.600 0.076 0.000 1.062 64 S CA -0.240 57.994 58.200 0.057 0.000 1.256 64 S CB -0.411 62.820 63.200 0.052 0.000 1.187 64 S HN 0.602 nan 8.310 nan 0.000 0.666 65 F N 2.898 122.835 119.950 -0.021 0.000 2.270 65 F HA 0.491 5.018 4.527 -0.000 0.000 0.295 65 F C 0.486 176.259 175.800 -0.044 0.000 1.087 65 F CA 0.090 58.075 58.000 -0.026 0.000 1.365 65 F CB 0.012 39.000 39.000 -0.020 0.000 1.056 65 F HN 0.057 nan 8.300 nan 0.000 0.506 66 L N 1.910 123.164 121.223 0.051 0.000 2.426 66 L HA 0.126 4.464 4.340 -0.004 0.000 0.271 66 L C -0.064 176.736 176.870 -0.118 0.000 1.169 66 L CA -0.601 54.212 54.840 -0.046 0.000 0.836 66 L CB 0.227 42.320 42.059 0.058 0.000 1.112 66 L HN 0.231 nan 8.230 nan 0.000 0.465 67 D N 0.294 120.601 120.400 -0.155 0.000 2.411 67 D HA 0.010 4.648 4.640 -0.004 0.000 0.251 67 D C 0.716 176.983 176.300 -0.054 0.000 1.201 67 D CA -0.538 53.392 54.000 -0.118 0.000 0.996 67 D CB 0.579 41.293 40.800 -0.143 0.000 1.101 67 D HN 0.618 nan 8.370 nan 0.000 0.504 68 D N -0.142 120.233 120.400 -0.042 0.000 2.178 68 D HA -0.207 4.431 4.640 -0.004 0.000 0.202 68 D C 0.643 176.940 176.300 -0.005 0.000 0.974 68 D CA 0.795 54.785 54.000 -0.017 0.000 0.841 68 D CB -0.213 40.577 40.800 -0.017 0.000 0.953 68 D HN 0.403 nan 8.370 nan 0.000 0.478 69 D N 1.008 121.400 120.400 -0.014 0.000 2.149 69 D HA -0.116 4.522 4.640 -0.004 0.000 0.201 69 D C 2.260 178.583 176.300 0.038 0.000 0.972 69 D CA 0.742 54.744 54.000 0.003 0.000 0.835 69 D CB -0.162 40.630 40.800 -0.012 0.000 0.966 69 D HN 0.410 nan 8.370 nan 0.000 0.476 70 Q N 0.306 120.123 119.800 0.028 0.000 2.084 70 Q HA -0.074 4.263 4.340 -0.004 0.000 0.202 70 Q C 2.481 178.593 176.000 0.188 0.000 0.978 70 Q CA 0.759 56.630 55.803 0.113 0.000 0.844 70 Q CB 0.020 28.742 28.738 -0.027 0.000 0.898 70 Q HN 0.329 nan 8.270 nan 0.000 0.426 71 I N 0.706 121.333 120.570 0.095 0.000 2.179 71 I HA -0.288 3.879 4.170 -0.004 0.000 0.242 71 I C 2.489 178.639 176.117 0.055 0.000 1.088 71 I CA 1.324 62.671 61.300 0.078 0.000 1.357 71 I CB -0.301 37.725 38.000 0.043 0.000 1.051 71 I HN 0.295 nan 8.210 nan 0.000 0.409 72 E N 1.428 121.652 120.200 0.041 0.000 2.153 72 E HA -0.229 4.119 4.350 -0.004 0.000 0.194 72 E C 2.080 178.691 176.600 0.019 0.000 0.988 72 E CA 1.208 57.621 56.400 0.022 0.000 0.811 72 E CB -0.007 29.703 29.700 0.016 0.000 0.746 72 E HN 0.502 nan 8.360 nan 0.000 0.466 73 A N -0.172 122.679 122.820 0.052 0.000 2.206 73 A HA 0.197 4.515 4.320 -0.004 0.000 0.211 73 A C 1.742 179.268 177.584 -0.096 0.000 1.158 73 A CA 1.029 53.084 52.037 0.029 0.000 0.761 73 A CB -0.294 18.798 19.000 0.153 0.000 0.801 73 A HN 0.516 nan 8.150 nan 0.000 0.473 74 G N -2.919 105.833 108.800 -0.080 0.000 2.184 74 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.206 74 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.206 74 G C -0.056 174.719 174.900 -0.209 0.000 0.995 74 G CA -0.065 44.938 45.100 -0.161 0.000 0.651 74 G HN 0.344 nan 8.290 nan 0.000 0.511 75 Y N 0.052 120.352 120.300 -0.000 0.000 2.411 75 Y HA 0.505 5.051 4.550 -0.005 0.000 0.333 75 Y C 0.792 176.696 175.900 0.006 0.000 1.186 75 Y CA -0.146 57.958 58.100 0.006 0.000 1.381 75 Y CB 1.489 39.956 38.460 0.011 0.000 1.273 75 Y HN 0.080 nan 8.280 nan 0.000 0.546 76 V N 4.545 124.553 119.914 0.156 0.000 2.760 76 V HA 0.289 4.407 4.120 -0.004 0.000 0.309 76 V C -0.643 175.492 176.094 0.068 0.000 1.077 76 V CA -1.174 61.174 62.300 0.079 0.000 0.910 76 V CB 2.086 33.926 31.823 0.028 0.000 1.008 76 V HN 0.518 nan 8.190 nan 0.000 0.424 77 L N 4.093 125.334 121.223 0.030 0.000 2.282 77 L HA 0.253 4.591 4.340 -0.004 0.000 0.287 77 L C 1.763 178.592 176.870 -0.069 0.000 1.075 77 L CA -0.179 54.653 54.840 -0.013 0.000 0.839 77 L CB 1.238 43.284 42.059 -0.021 0.000 1.219 77 L HN 0.965 nan 8.230 nan 0.000 0.434 78 T N -2.917 111.605 114.554 -0.053 0.000 2.929 78 T HA -0.187 4.161 4.350 -0.004 0.000 0.271 78 T C 1.740 176.357 174.700 -0.139 0.000 1.085 78 T CA 1.082 63.143 62.100 -0.065 0.000 1.125 78 T CB -0.495 68.358 68.868 -0.024 0.000 0.874 78 T HN 0.840 nan 8.240 nan 0.000 0.494 79 C N 1.498 120.682 119.300 -0.194 0.000 2.456 79 C HA 0.356 4.813 4.460 -0.004 0.000 0.279 79 C C 1.923 176.460 174.990 -0.755 0.000 1.427 79 C CA -0.041 58.785 59.018 -0.321 0.000 1.778 79 C CB -1.626 25.968 27.740 -0.244 0.000 1.842 79 C HN 0.572 nan 8.230 nan 0.000 0.531 80 V N -2.409 117.085 119.914 -0.700 0.000 3.111 80 V HA 0.685 4.803 4.120 -0.004 0.000 0.343 80 V C 0.459 176.230 176.094 -0.539 0.000 1.417 80 V CA 0.276 61.930 62.300 -1.077 0.000 1.142 80 V CB -1.015 30.475 31.823 -0.556 0.000 1.114 80 V HN 0.549 nan 8.190 nan 0.000 0.520 81 A N 0.326 122.968 122.820 -0.297 0.000 2.271 81 A HA 0.832 5.149 4.320 -0.004 0.000 0.317 81 A C -1.023 176.561 177.584 -0.001 0.000 1.245 81 A CA -0.441 51.550 52.037 -0.078 0.000 0.857 81 A CB 0.412 19.392 19.000 -0.033 0.000 1.175 81 A HN 0.410 nan 8.150 nan 0.000 0.512 82 Y N 3.679 124.109 120.300 0.218 0.000 2.313 82 Y HA 0.385 4.933 4.550 -0.005 0.000 0.332 82 Y C -1.830 174.121 175.900 0.085 0.000 1.071 82 Y CA -2.292 55.903 58.100 0.159 0.000 1.169 82 Y CB 0.837 39.370 38.460 0.121 0.000 1.192 82 Y HN 0.497 nan 8.280 nan 0.000 0.487 83 P HA 0.065 nan 4.420 nan 0.000 0.275 83 P C 0.234 177.470 177.300 -0.106 0.000 1.227 83 P CA -0.224 62.899 63.100 0.038 0.000 0.781 83 P CB 1.225 32.981 31.700 0.094 0.000 0.906 84 T N -2.112 112.239 114.554 -0.338 0.000 3.084 84 T HA 0.310 4.657 4.350 -0.004 0.000 0.270 84 T C 0.485 174.649 174.700 -0.895 0.000 1.008 84 T CA -0.186 61.650 62.100 -0.440 0.000 0.900 84 T CB -0.410 68.375 68.868 -0.138 0.000 1.084 84 T HN 0.601 nan 8.240 nan 0.000 0.538 85 S N -0.278 114.682 115.700 -1.232 0.000 2.661 85 S HA 0.505 4.972 4.470 -0.004 0.000 0.268 85 S C -2.008 172.177 174.600 -0.691 0.000 1.162 85 S CA -1.014 56.603 58.200 -0.972 0.000 0.817 85 S CB 0.783 63.776 63.200 -0.345 0.000 1.141 85 S HN 0.024 nan 8.310 nan 0.000 0.477 86 D N 0.576 120.895 120.400 -0.136 0.000 2.472 86 D HA 0.459 5.097 4.640 -0.004 0.000 0.237 86 D C -0.433 175.835 176.300 -0.053 0.000 1.141 86 D CA 0.328 54.341 54.000 0.021 0.000 0.875 86 D CB 0.843 41.696 40.800 0.089 0.000 1.192 86 D HN 0.448 nan 8.370 nan 0.000 0.450 87 V N 2.179 122.081 119.914 -0.019 0.000 2.735 87 V HA 0.365 4.482 4.120 -0.004 0.000 0.310 87 V C -0.121 175.966 176.094 -0.012 0.000 1.061 87 V CA -0.839 61.442 62.300 -0.031 0.000 0.913 87 V CB 2.423 34.228 31.823 -0.031 0.000 1.005 87 V HN 0.245 nan 8.190 nan 0.000 0.428 88 V N 5.637 125.537 119.914 -0.023 0.000 2.409 88 V HA 0.602 4.720 4.120 -0.004 0.000 0.291 88 V C -0.461 175.614 176.094 -0.031 0.000 1.020 88 V CA -0.470 61.816 62.300 -0.023 0.000 0.848 88 V CB 1.704 33.512 31.823 -0.025 0.000 0.990 88 V HN 0.731 nan 8.190 nan 0.000 0.430 89 I N 3.611 124.166 120.570 -0.025 0.000 2.569 89 I HA 0.461 4.629 4.170 -0.004 0.000 0.290 89 I C -0.425 175.682 176.117 -0.016 0.000 1.088 89 I CA -0.459 60.825 61.300 -0.025 0.000 1.047 89 I CB 2.342 40.333 38.000 -0.014 0.000 1.237 89 I HN 0.650 nan 8.210 nan 0.000 0.421 90 Q N 5.208 124.997 119.800 -0.018 0.000 2.288 90 Q HA 0.293 4.631 4.340 -0.004 0.000 0.258 90 Q C -0.032 175.998 176.000 0.049 0.000 0.957 90 Q CA -0.326 55.481 55.803 0.007 0.000 0.919 90 Q CB 1.250 29.988 28.738 -0.001 0.000 1.185 90 Q HN 0.691 nan 8.270 nan 0.000 0.408 91 T N -1.697 112.916 114.554 0.098 0.000 2.849 91 T HA 0.187 4.535 4.350 -0.004 0.000 0.276 91 T C 0.186 175.031 174.700 0.242 0.000 0.971 91 T CA -0.672 61.516 62.100 0.146 0.000 0.949 91 T CB 0.564 69.553 68.868 0.202 0.000 1.093 91 T HN 0.824 nan 8.240 nan 0.000 0.545 92 H N -0.637 118.465 119.070 0.054 0.000 2.826 92 H HA -0.093 4.460 4.556 -0.004 0.000 0.306 92 H C 0.093 175.461 175.328 0.067 0.000 1.235 92 H CA 0.356 56.435 56.048 0.052 0.000 1.150 92 H CB -0.966 28.820 29.762 0.039 0.000 1.409 92 H HN 0.497 nan 8.280 nan 0.000 0.420 93 K N 0.877 121.373 120.400 0.160 0.000 2.372 93 K HA 0.031 4.349 4.320 -0.004 0.000 0.200 93 K C 1.668 178.361 176.600 0.156 0.000 1.022 93 K CA 0.147 56.548 56.287 0.189 0.000 1.125 93 K CB 0.399 33.063 32.500 0.274 0.000 0.855 93 K HN 0.593 nan 8.250 nan 0.000 0.524 94 E N 2.062 122.331 120.200 0.114 0.000 2.130 94 E HA -0.231 4.117 4.350 -0.004 0.000 0.196 94 E C 1.345 178.058 176.600 0.189 0.000 0.998 94 E CA 1.565 58.036 56.400 0.119 0.000 0.806 94 E CB 0.303 30.050 29.700 0.077 0.000 0.738 94 E HN 0.265 nan 8.360 nan 0.000 0.459 95 E N 0.620 120.911 120.200 0.152 0.000 2.265 95 E HA -0.215 4.133 4.350 -0.004 0.000 0.196 95 E C 1.163 177.857 176.600 0.157 0.000 0.996 95 E CA 1.153 57.652 56.400 0.164 0.000 0.832 95 E CB -0.294 29.464 29.700 0.098 0.000 0.756 95 E HN 0.335 nan 8.360 nan 0.000 0.491 96 D N 1.131 121.591 120.400 0.101 0.000 2.219 96 D HA -0.043 4.595 4.640 -0.004 0.000 0.205 96 D C 1.763 178.003 176.300 -0.100 0.000 0.970 96 D CA 0.653 54.673 54.000 0.034 0.000 0.851 96 D CB -0.120 40.725 40.800 0.075 0.000 0.943 96 D HN 0.259 nan 8.370 nan 0.000 0.488 97 L N -0.613 120.516 121.223 -0.157 0.000 2.627 97 L HA 0.068 4.406 4.340 -0.004 0.000 0.233 97 L C -0.115 176.365 176.870 -0.650 0.000 1.144 97 L CA 0.195 54.767 54.840 -0.446 0.000 0.892 97 L CB -0.235 41.540 42.059 -0.474 0.000 1.039 97 L HN -0.013 nan 8.230 nan 0.000 0.442 98 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 98 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758