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 1rj4_1_C DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.525 175.510 0.025 0.000 1.280 2 N CA 0.000 53.063 53.050 0.023 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 L N 2.314 123.548 121.223 0.018 0.000 2.042 3 L HA 0.026 4.585 4.340 0.364 0.000 0.210 3 L C 2.079 178.961 176.870 0.019 0.000 1.076 3 L CA 1.742 56.593 54.840 0.017 0.000 0.749 3 L CB -0.719 41.346 42.059 0.010 0.000 0.893 3 L HN 0.035 nan 8.230 nan 0.000 0.432 4 V N -0.044 119.877 119.914 0.012 0.000 2.282 4 V HA -0.344 3.995 4.120 0.364 0.000 0.249 4 V C 2.521 178.627 176.094 0.020 0.000 1.057 4 V CA 2.236 64.536 62.300 -0.000 0.000 1.032 4 V CB -0.672 31.141 31.823 -0.017 0.000 0.645 4 V HN 0.543 nan 8.190 nan 0.000 0.447 5 E N -0.217 120.016 120.200 0.054 0.000 2.031 5 E HA -0.208 4.360 4.350 0.364 0.000 0.193 5 E C 2.270 178.958 176.600 0.147 0.000 0.994 5 E CA 1.894 58.377 56.400 0.138 0.000 0.800 5 E CB -0.449 29.327 29.700 0.126 0.000 0.752 5 E HN 0.592 nan 8.360 nan 0.000 0.447 6 T N 0.739 115.342 114.554 0.083 0.000 2.665 6 T HA -0.180 4.389 4.350 0.364 0.000 0.268 6 T C 2.061 176.801 174.700 0.067 0.000 1.035 6 T CA 1.919 64.056 62.100 0.063 0.000 1.151 6 T CB -0.494 68.396 68.868 0.037 0.000 0.862 6 T HN 0.201 nan 8.240 nan 0.000 0.438 7 T N 0.942 115.528 114.554 0.054 0.000 2.770 7 T HA -0.084 4.485 4.350 0.364 0.000 0.263 7 T C 2.294 177.029 174.700 0.059 0.000 1.039 7 T CA 1.022 63.147 62.100 0.042 0.000 1.142 7 T CB -0.727 68.153 68.868 0.020 0.000 0.868 7 T HN 0.409 nan 8.240 nan 0.000 0.435 8 c N 1.609 120.247 118.600 0.063 0.000 2.419 8 c HA -0.004 4.784 4.570 0.364 0.000 0.281 8 c C 2.540 176.794 174.090 0.272 0.000 1.336 8 c CA 0.539 56.906 56.329 0.064 0.000 1.770 8 c CB -0.880 41.527 42.510 -0.172 0.000 1.929 8 c HN 0.569 nan 8.230 nan 0.000 0.509 9 K N 0.474 121.053 120.400 0.298 0.000 2.366 9 K HA -0.012 4.526 4.320 0.364 0.000 0.198 9 K C 0.428 177.094 176.600 0.109 0.000 1.044 9 K CA 0.656 57.073 56.287 0.215 0.000 0.973 9 K CB -0.134 32.419 32.500 0.088 0.000 0.767 9 K HN 0.389 nan 8.250 nan 0.000 0.475 10 N N 1.619 120.373 118.700 0.090 0.000 2.575 10 N HA 0.013 4.971 4.740 0.364 0.000 0.275 10 N C -0.945 174.595 175.510 0.049 0.000 1.202 10 N CA 0.121 53.203 53.050 0.054 0.000 0.945 10 N CB 0.697 39.208 38.487 0.039 0.000 1.247 10 N HN 0.199 nan 8.380 nan 0.000 0.510 11 T N -4.491 110.100 114.554 0.063 0.000 2.816 11 T HA 0.453 5.021 4.350 0.364 0.000 0.299 11 T C -2.305 172.425 174.700 0.050 0.000 1.230 11 T CA -1.410 60.719 62.100 0.048 0.000 1.007 11 T CB 1.962 70.854 68.868 0.040 0.000 1.289 11 T HN -0.259 nan 8.240 nan 0.000 0.508 12 P HA 0.218 nan 4.420 nan 0.000 0.241 12 P C -0.122 177.195 177.300 0.030 0.000 1.191 12 P CA 0.496 63.614 63.100 0.030 0.000 0.771 12 P CB -0.027 31.686 31.700 0.022 0.000 0.929 13 N N -1.196 117.526 118.700 0.037 0.000 2.751 13 N HA 0.056 5.014 4.740 0.364 0.000 0.234 13 N C 0.278 175.824 175.510 0.061 0.000 1.403 13 N CA -0.372 52.701 53.050 0.039 0.000 0.747 13 N CB 0.147 38.628 38.487 -0.009 0.000 1.326 13 N HN -0.263 nan 8.380 nan 0.000 0.532 14 Y N 1.516 121.809 120.300 -0.012 0.000 2.096 14 Y HA -0.365 4.403 4.550 0.364 0.000 0.278 14 Y C 2.222 178.116 175.900 -0.009 0.000 1.192 14 Y CA 2.213 60.308 58.100 -0.008 0.000 1.143 14 Y CB 0.068 38.524 38.460 -0.007 0.000 0.963 14 Y HN 0.567 nan 8.280 nan 0.000 0.505 15 Q N -0.727 119.118 119.800 0.075 0.000 2.002 15 Q HA -0.252 4.306 4.340 0.364 0.000 0.204 15 Q C 2.264 178.211 176.000 -0.089 0.000 0.988 15 Q CA 2.063 57.862 55.803 -0.006 0.000 0.843 15 Q CB -0.488 28.287 28.738 0.061 0.000 0.908 15 Q HN 0.544 nan 8.270 nan 0.000 0.420 16 L N 0.130 121.319 121.223 -0.056 0.000 2.083 16 L HA -0.160 4.399 4.340 0.364 0.000 0.209 16 L C 2.337 179.153 176.870 -0.090 0.000 1.083 16 L CA 1.728 56.531 54.840 -0.061 0.000 0.752 16 L CB -0.891 41.142 42.059 -0.044 0.000 0.899 16 L HN 0.445 nan 8.230 nan 0.000 0.433 17 c N -1.057 117.473 118.600 -0.117 0.000 2.432 17 c HA -0.123 4.665 4.570 0.364 0.000 0.277 17 c C 2.729 176.704 174.090 -0.192 0.000 1.249 17 c CA 0.976 57.225 56.329 -0.133 0.000 1.725 17 c CB -1.090 41.345 42.510 -0.126 0.000 2.028 17 c HN 0.641 nan 8.230 nan 0.000 0.477 18 L N 1.651 122.677 121.223 -0.328 0.000 2.017 18 L HA -0.090 4.468 4.340 0.364 0.000 0.208 18 L C 2.655 179.418 176.870 -0.177 0.000 1.073 18 L CA 2.425 57.062 54.840 -0.339 0.000 0.745 18 L CB -0.960 40.773 42.059 -0.544 0.000 0.894 18 L HN 0.423 nan 8.230 nan 0.000 0.432 19 K N -1.531 118.785 120.400 -0.140 0.000 2.063 19 K HA -0.189 4.349 4.320 0.364 0.000 0.208 19 K C 1.784 178.346 176.600 -0.063 0.000 1.048 19 K CA 2.052 58.291 56.287 -0.080 0.000 0.928 19 K CB -0.166 32.298 32.500 -0.059 0.000 0.713 19 K HN 0.416 nan 8.250 nan 0.000 0.442 20 T N 1.566 116.080 114.554 -0.065 0.000 2.812 20 T HA -0.046 4.523 4.350 0.364 0.000 0.264 20 T C 1.825 176.499 174.700 -0.044 0.000 1.042 20 T CA 1.070 63.142 62.100 -0.046 0.000 1.140 20 T CB -0.061 68.783 68.868 -0.039 0.000 0.870 20 T HN 0.137 nan 8.240 nan 0.000 0.445 21 L N 0.474 121.662 121.223 -0.058 0.000 2.044 21 L HA 0.082 4.640 4.340 0.364 0.000 0.205 21 L C 2.353 179.197 176.870 -0.043 0.000 1.075 21 L CA 1.085 55.895 54.840 -0.049 0.000 0.747 21 L CB -0.548 41.475 42.059 -0.060 0.000 0.903 21 L HN 0.233 nan 8.230 nan 0.000 0.435 22 L N -0.946 120.244 121.223 -0.054 0.000 2.465 22 L HA -0.079 4.479 4.340 0.364 0.000 0.224 22 L C 2.079 178.932 176.870 -0.028 0.000 1.145 22 L CA 0.357 55.173 54.840 -0.039 0.000 0.834 22 L CB -0.277 41.755 42.059 -0.044 0.000 0.944 22 L HN 0.159 nan 8.230 nan 0.000 0.451 23 S N -1.677 114.006 115.700 -0.029 0.000 2.593 23 S HA 0.015 4.703 4.470 0.364 0.000 0.217 23 S C 0.458 175.049 174.600 -0.016 0.000 0.966 23 S CA 0.078 58.265 58.200 -0.021 0.000 0.914 23 S CB -0.085 63.102 63.200 -0.021 0.000 0.776 23 S HN 0.314 nan 8.310 nan 0.000 0.523 24 D N 0.932 121.322 120.400 -0.017 0.000 2.391 24 D HA 0.250 5.108 4.640 0.364 0.000 0.245 24 D C 0.356 176.650 176.300 -0.010 0.000 1.069 24 D CA -0.294 53.699 54.000 -0.012 0.000 0.831 24 D CB 1.194 41.987 40.800 -0.011 0.000 1.204 24 D HN -0.082 nan 8.370 nan 0.000 0.503 25 K N 2.029 122.424 120.400 -0.007 0.000 2.152 25 K HA -0.111 4.427 4.320 0.364 0.000 0.206 25 K C 1.792 178.388 176.600 -0.005 0.000 1.048 25 K CA 0.960 57.243 56.287 -0.006 0.000 0.933 25 K CB 0.277 32.775 32.500 -0.004 0.000 0.721 25 K HN 0.324 nan 8.250 nan 0.000 0.447 26 R N 0.619 121.117 120.500 -0.005 0.000 2.193 26 R HA -0.099 4.460 4.340 0.364 0.000 0.229 26 R C 2.437 178.734 176.300 -0.005 0.000 1.110 26 R CA 1.452 57.550 56.100 -0.003 0.000 0.988 26 R CB -0.316 29.982 30.300 -0.002 0.000 0.871 26 R HN 0.265 nan 8.270 nan 0.000 0.458 27 S N 0.677 116.372 115.700 -0.008 0.000 2.419 27 S HA -0.119 4.569 4.470 0.364 0.000 0.233 27 S C 2.211 176.807 174.600 -0.007 0.000 1.016 27 S CA 0.870 59.065 58.200 -0.010 0.000 0.974 27 S CB -0.141 63.049 63.200 -0.017 0.000 0.786 27 S HN 0.368 nan 8.310 nan 0.000 0.492 28 A N 1.491 124.308 122.820 -0.005 0.000 1.873 28 A HA -0.116 4.422 4.320 0.364 0.000 0.218 28 A C 2.493 180.076 177.584 -0.001 0.000 1.193 28 A CA 2.413 54.448 52.037 -0.003 0.000 0.629 28 A CB -1.518 17.480 19.000 -0.003 0.000 0.826 28 A HN 0.632 nan 8.150 nan 0.000 0.447 29 T N -1.478 113.075 114.554 -0.001 0.000 3.014 29 T HA 0.337 4.905 4.350 0.364 0.000 0.250 29 T C 0.988 175.689 174.700 0.001 0.000 1.060 29 T CA 0.866 62.966 62.100 0.000 0.000 1.040 29 T CB -0.637 68.231 68.868 0.001 0.000 0.971 29 T HN 0.593 nan 8.240 nan 0.000 0.497 30 G N 2.339 111.139 108.800 -0.000 0.000 2.484 30 G HA2 0.357 4.535 3.960 0.364 0.000 0.235 30 G HA3 0.357 4.535 3.960 0.364 0.000 0.235 30 G C -0.183 174.718 174.900 0.001 0.000 1.282 30 G CA -0.084 45.016 45.100 0.000 0.000 0.857 30 G HN 0.638 nan 8.290 nan 0.000 0.571 31 D N 0.534 120.935 120.400 0.002 0.000 2.539 31 D HA 0.202 5.060 4.640 0.364 0.000 0.276 31 D C 1.739 178.040 176.300 0.003 0.000 1.206 31 D CA -0.964 53.037 54.000 0.002 0.000 1.081 31 D CB 0.404 41.206 40.800 0.003 0.000 1.142 31 D HN 0.104 nan 8.370 nan 0.000 0.595 32 I N -0.232 120.339 120.570 0.003 0.000 2.151 32 I HA -0.258 4.130 4.170 0.364 0.000 0.243 32 I C 2.119 178.238 176.117 0.004 0.000 1.080 32 I CA 1.553 62.855 61.300 0.003 0.000 1.339 32 I CB -1.638 36.364 38.000 0.003 0.000 1.039 32 I HN 0.465 nan 8.210 nan 0.000 0.409 33 T N 0.550 115.107 114.554 0.004 0.000 2.720 33 T HA -0.160 4.408 4.350 0.364 0.000 0.268 33 T C 1.886 176.590 174.700 0.007 0.000 1.037 33 T CA 2.054 64.158 62.100 0.007 0.000 1.144 33 T CB -0.426 68.446 68.868 0.007 0.000 0.864 33 T HN 0.383 nan 8.240 nan 0.000 0.444 34 T N 2.439 116.996 114.554 0.005 0.000 2.746 34 T HA 0.043 4.611 4.350 0.364 0.000 0.267 34 T C 1.988 176.690 174.700 0.002 0.000 1.039 34 T CA 0.870 62.972 62.100 0.004 0.000 1.142 34 T CB -0.450 68.419 68.868 0.003 0.000 0.866 34 T HN 0.273 nan 8.240 nan 0.000 0.444 35 L N 0.734 121.957 121.223 0.001 0.000 2.083 35 L HA -0.084 4.475 4.340 0.364 0.000 0.209 35 L C 3.064 179.934 176.870 -0.000 0.000 1.083 35 L CA 1.135 55.973 54.840 -0.003 0.000 0.752 35 L CB -0.733 41.323 42.059 -0.005 0.000 0.899 35 L HN 0.247 nan 8.230 nan 0.000 0.433 36 A N 0.410 123.233 122.820 0.005 0.000 1.877 36 A HA -0.178 4.360 4.320 0.364 0.000 0.216 36 A C 2.244 179.834 177.584 0.011 0.000 1.186 36 A CA 1.500 53.543 52.037 0.009 0.000 0.620 36 A CB -0.771 18.236 19.000 0.012 0.000 0.822 36 A HN 0.348 nan 8.150 nan 0.000 0.443 37 L N -0.609 120.620 121.223 0.011 0.000 2.131 37 L HA -0.186 4.373 4.340 0.364 0.000 0.210 37 L C 2.436 179.312 176.870 0.010 0.000 1.092 37 L CA 1.116 55.963 54.840 0.013 0.000 0.759 37 L CB -0.500 41.566 42.059 0.012 0.000 0.903 37 L HN 0.388 nan 8.230 nan 0.000 0.435 38 I N -1.120 119.453 120.570 0.005 0.000 2.226 38 I HA -0.302 4.086 4.170 0.364 0.000 0.245 38 I C 2.560 178.679 176.117 0.003 0.000 1.100 38 I CA 1.066 62.367 61.300 0.001 0.000 1.374 38 I CB -0.213 37.784 38.000 -0.005 0.000 1.057 38 I HN 0.260 nan 8.210 nan 0.000 0.413 39 M N -0.072 119.529 119.600 0.003 0.000 2.117 39 M HA -0.157 4.542 4.480 0.364 0.000 0.262 39 M C 2.509 178.817 176.300 0.014 0.000 1.065 39 M CA 1.576 56.879 55.300 0.005 0.000 1.114 39 M CB -1.069 31.534 32.600 0.005 0.000 1.361 39 M HN 0.107 nan 8.290 nan 0.000 0.408 40 V N 0.703 120.628 119.914 0.018 0.000 2.332 40 V HA -0.277 4.062 4.120 0.364 0.000 0.248 40 V C 2.008 178.117 176.094 0.025 0.000 1.055 40 V CA 1.850 64.165 62.300 0.025 0.000 1.038 40 V CB -0.726 31.113 31.823 0.026 0.000 0.651 40 V HN 0.356 nan 8.190 nan 0.000 0.450 41 D N 0.282 120.694 120.400 0.019 0.000 2.149 41 D HA -0.141 4.717 4.640 0.364 0.000 0.198 41 D C 2.213 178.523 176.300 0.018 0.000 0.990 41 D CA 1.656 55.666 54.000 0.017 0.000 0.839 41 D CB -0.239 40.568 40.800 0.011 0.000 0.948 41 D HN 0.459 nan 8.370 nan 0.000 0.460 42 A N 0.493 123.322 122.820 0.015 0.000 1.972 42 A HA -0.115 4.423 4.320 0.364 0.000 0.219 42 A C 2.355 179.956 177.584 0.027 0.000 1.169 42 A CA 0.768 52.813 52.037 0.014 0.000 0.635 42 A CB -0.543 18.461 19.000 0.006 0.000 0.810 42 A HN 0.207 nan 8.150 nan 0.000 0.446 43 I N -0.753 119.838 120.570 0.036 0.000 2.233 43 I HA -0.216 4.172 4.170 0.364 0.000 0.243 43 I C 2.496 178.654 176.117 0.068 0.000 1.093 43 I CA 1.592 62.926 61.300 0.057 0.000 1.380 43 I CB -0.289 37.746 38.000 0.058 0.000 1.067 43 I HN 0.328 nan 8.210 nan 0.000 0.413 44 K N 1.512 121.944 120.400 0.053 0.000 2.044 44 K HA -0.247 4.291 4.320 0.364 0.000 0.210 44 K C 2.233 178.858 176.600 0.043 0.000 1.049 44 K CA 1.763 58.082 56.287 0.053 0.000 0.927 44 K CB -0.164 32.358 32.500 0.038 0.000 0.713 44 K HN 0.300 nan 8.250 nan 0.000 0.443 45 A N 1.867 124.704 122.820 0.028 0.000 1.859 45 A HA -0.209 4.329 4.320 0.364 0.000 0.217 45 A C 1.983 179.573 177.584 0.011 0.000 1.198 45 A CA 1.882 53.928 52.037 0.014 0.000 0.629 45 A CB -0.493 18.512 19.000 0.009 0.000 0.830 45 A HN 0.229 nan 8.150 nan 0.000 0.446 46 K N -0.205 120.210 120.400 0.026 0.000 2.103 46 K HA -0.081 4.457 4.320 0.364 0.000 0.207 46 K C 2.205 178.816 176.600 0.017 0.000 1.048 46 K CA 1.398 57.700 56.287 0.025 0.000 0.930 46 K CB -0.799 31.734 32.500 0.055 0.000 0.716 46 K HN 0.501 nan 8.250 nan 0.000 0.444 47 A N 1.816 124.686 122.820 0.083 0.000 1.897 47 A HA -0.130 4.409 4.320 0.364 0.000 0.215 47 A C 2.003 179.574 177.584 -0.021 0.000 1.181 47 A CA 1.222 53.343 52.037 0.140 0.000 0.620 47 A CB -0.340 18.844 19.000 0.307 0.000 0.821 47 A HN 0.252 nan 8.150 nan 0.000 0.443 48 N N -0.072 118.627 118.700 -0.003 0.000 2.120 48 N HA -0.173 4.785 4.740 0.364 0.000 0.188 48 N C 1.926 177.372 175.510 -0.106 0.000 1.024 48 N CA 1.523 54.549 53.050 -0.039 0.000 0.852 48 N CB -0.359 38.120 38.487 -0.014 0.000 1.003 48 N HN 0.642 nan 8.380 nan 0.000 0.424 49 Q N 0.388 120.125 119.800 -0.105 0.000 2.061 49 Q HA -0.074 4.484 4.340 0.364 0.000 0.204 49 Q C 2.099 177.954 176.000 -0.242 0.000 0.984 49 Q CA 1.687 57.411 55.803 -0.131 0.000 0.846 49 Q CB -0.151 28.534 28.738 -0.088 0.000 0.902 49 Q HN 0.387 nan 8.270 nan 0.000 0.421 50 A N 0.921 123.527 122.820 -0.356 0.000 1.902 50 A HA -0.114 4.425 4.320 0.364 0.000 0.217 50 A C 2.279 179.449 177.584 -0.690 0.000 1.181 50 A CA 1.574 53.226 52.037 -0.643 0.000 0.623 50 A CB -0.759 17.610 19.000 -1.052 0.000 0.818 50 A HN 0.413 nan 8.150 nan 0.000 0.443 51 A N -0.668 121.845 122.820 -0.511 0.000 1.933 51 A HA 0.031 4.570 4.320 0.364 0.000 0.218 51 A C 2.212 179.658 177.584 -0.231 0.000 1.175 51 A CA 1.750 53.607 52.037 -0.300 0.000 0.628 51 A CB -0.752 18.182 19.000 -0.110 0.000 0.814 51 A HN 0.359 nan 8.150 nan 0.000 0.444 52 V N -0.673 119.118 119.914 -0.206 0.000 2.323 52 V HA -0.188 4.150 4.120 0.364 0.000 0.244 52 V C 2.729 178.717 176.094 -0.176 0.000 1.041 52 V CA 2.385 64.598 62.300 -0.144 0.000 1.025 52 V CB -1.156 30.603 31.823 -0.107 0.000 0.656 52 V HN 0.575 nan 8.190 nan 0.000 0.451 53 T N 0.494 114.890 114.554 -0.263 0.000 2.720 53 T HA -0.178 4.391 4.350 0.364 0.000 0.268 53 T C 1.804 176.299 174.700 -0.341 0.000 1.037 53 T CA 1.926 63.850 62.100 -0.293 0.000 1.144 53 T CB -0.320 68.305 68.868 -0.404 0.000 0.864 53 T HN 0.344 nan 8.240 nan 0.000 0.444 54 I N 0.680 120.957 120.570 -0.487 0.000 2.226 54 I HA -0.178 4.210 4.170 0.364 0.000 0.245 54 I C 2.770 178.777 176.117 -0.183 0.000 1.100 54 I CA 0.967 62.038 61.300 -0.382 0.000 1.374 54 I CB -0.398 37.378 38.000 -0.373 0.000 1.057 54 I HN 0.219 nan 8.210 nan 0.000 0.413 55 S N 0.539 116.156 115.700 -0.138 0.000 2.356 55 S HA -0.234 4.455 4.470 0.364 0.000 0.223 55 S C 2.131 176.756 174.600 0.041 0.000 1.032 55 S CA 1.531 59.707 58.200 -0.040 0.000 1.005 55 S CB -0.150 63.071 63.200 0.034 0.000 0.867 55 S HN 0.276 nan 8.310 nan 0.000 0.449 56 K N 0.401 120.812 120.400 0.019 0.000 2.000 56 K HA -0.143 4.395 4.320 0.364 0.000 0.218 56 K C 2.123 178.759 176.600 0.061 0.000 1.053 56 K CA 1.967 58.284 56.287 0.051 0.000 0.946 56 K CB -0.477 32.022 32.500 -0.002 0.000 0.723 56 K HN 0.382 nan 8.250 nan 0.000 0.446 57 L N 0.369 121.609 121.223 0.029 0.000 2.079 57 L HA -0.210 4.348 4.340 0.364 0.000 0.210 57 L C 2.559 179.478 176.870 0.083 0.000 1.081 57 L CA 1.388 56.287 54.840 0.099 0.000 0.752 57 L CB -0.351 41.792 42.059 0.139 0.000 0.896 57 L HN 0.209 nan 8.230 nan 0.000 0.433 58 R N -1.201 119.281 120.500 -0.030 0.000 2.148 58 R HA -0.085 4.473 4.340 0.364 0.000 0.227 58 R C 1.510 177.694 176.300 -0.194 0.000 1.103 58 R CA 0.732 56.755 56.100 -0.129 0.000 0.983 58 R CB -0.251 29.882 30.300 -0.280 0.000 0.874 58 R HN 0.450 nan 8.270 nan 0.000 0.451 59 H N -0.778 118.307 119.070 0.025 0.000 2.524 59 H HA 0.232 5.003 4.556 0.359 0.000 0.280 59 H C 0.329 175.671 175.328 0.024 0.000 1.018 59 H CA 0.214 56.271 56.048 0.016 0.000 1.165 59 H CB 0.721 30.483 29.762 0.001 0.000 1.411 59 H HN 0.009 nan 8.280 nan 0.000 0.569 60 S N 0.738 116.506 115.700 0.113 0.000 2.651 60 S HA 0.005 4.693 4.470 0.364 0.000 0.246 60 S C 0.443 175.082 174.600 0.065 0.000 1.039 60 S CA -0.541 57.712 58.200 0.088 0.000 1.013 60 S CB -0.137 63.117 63.200 0.090 0.000 0.861 60 S HN 0.567 nan 8.310 nan 0.000 0.485 61 N N 2.626 121.360 118.700 0.057 0.000 2.608 61 N HA -0.109 4.849 4.740 0.364 0.000 0.273 61 N C -2.671 172.857 175.510 0.030 0.000 1.133 61 N CA -0.084 52.987 53.050 0.035 0.000 0.726 61 N CB 0.007 38.507 38.487 0.021 0.000 0.890 61 N HN 0.263 nan 8.380 nan 0.000 0.548 62 P HA 0.363 nan 4.420 nan 0.000 0.278 62 P C -2.621 174.665 177.300 -0.024 0.000 1.258 62 P CA -0.988 62.158 63.100 0.077 0.000 0.811 62 P CB 0.126 31.981 31.700 0.258 0.000 1.063 63 P HA -0.022 nan 4.420 nan 0.000 0.264 63 P C 0.878 178.116 177.300 -0.102 0.000 1.183 63 P CA 0.355 63.264 63.100 -0.320 0.000 0.763 63 P CB 0.054 31.247 31.700 -0.843 0.000 0.807 64 A N 4.080 126.863 122.820 -0.062 0.000 2.032 64 A HA -0.192 4.347 4.320 0.364 0.000 0.221 64 A C 2.046 179.664 177.584 0.058 0.000 1.165 64 A CA 2.025 54.066 52.037 0.006 0.000 0.645 64 A CB -1.307 17.689 19.000 -0.006 0.000 0.807 64 A HN 0.574 nan 8.150 nan 0.000 0.453 65 A N -2.294 120.561 122.820 0.058 0.000 2.119 65 A HA -0.002 4.536 4.320 0.364 0.000 0.217 65 A C 1.665 179.469 177.584 0.366 0.000 1.153 65 A CA 1.044 53.177 52.037 0.161 0.000 0.692 65 A CB -0.557 18.538 19.000 0.158 0.000 0.799 65 A HN 0.722 nan 8.150 nan 0.000 0.458 66 W N -0.065 121.294 121.300 0.098 0.000 2.812 66 W HA 0.220 5.098 4.660 0.364 0.000 0.263 66 W C 1.947 178.506 176.519 0.068 0.000 1.284 66 W CA -0.031 57.413 57.345 0.165 0.000 1.430 66 W CB -0.326 29.286 29.460 0.253 0.000 1.088 66 W HN 0.366 nan 8.180 nan 0.000 0.623 67 K N 0.370 120.917 120.400 0.245 0.000 2.020 67 K HA -0.165 4.373 4.320 0.364 0.000 0.212 67 K C 2.243 178.860 176.600 0.028 0.000 1.050 67 K CA 2.287 58.642 56.287 0.113 0.000 0.929 67 K CB -0.699 31.840 32.500 0.064 0.000 0.714 67 K HN 0.104 nan 8.250 nan 0.000 0.443 68 G N 0.787 109.581 108.800 -0.011 0.000 2.464 68 G HA2 -0.159 4.019 3.960 0.364 0.000 0.214 68 G HA3 -0.159 4.019 3.960 0.364 0.000 0.214 68 G C -1.031 173.743 174.900 -0.211 0.000 1.218 68 G CA 0.698 45.739 45.100 -0.097 0.000 0.794 68 G HN 0.310 nan 8.290 nan 0.000 0.542 69 P HA -0.101 nan 4.420 nan 0.000 0.216 69 P C 2.104 179.213 177.300 -0.318 0.000 1.154 69 P CA 0.846 63.601 63.100 -0.576 0.000 0.865 69 P CB -0.131 30.781 31.700 -1.313 0.000 0.789 70 L N -0.712 120.448 121.223 -0.106 0.000 2.042 70 L HA -0.211 4.347 4.340 0.364 0.000 0.210 70 L C 2.587 179.457 176.870 -0.001 0.000 1.076 70 L CA 1.652 56.554 54.840 0.104 0.000 0.749 70 L CB -0.712 41.443 42.059 0.159 0.000 0.893 70 L HN -0.022 nan 8.230 nan 0.000 0.432 71 K N 0.035 120.389 120.400 -0.076 0.000 2.057 71 K HA -0.175 4.363 4.320 0.364 0.000 0.207 71 K C 1.857 178.379 176.600 -0.130 0.000 1.049 71 K CA 1.418 57.619 56.287 -0.144 0.000 0.931 71 K CB 0.028 32.469 32.500 -0.098 0.000 0.714 71 K HN 0.333 nan 8.250 nan 0.000 0.440 72 N N 0.500 119.139 118.700 -0.102 0.000 2.270 72 N HA -0.112 4.846 4.740 0.364 0.000 0.181 72 N C 1.822 177.436 175.510 0.174 0.000 1.016 72 N CA 0.851 53.865 53.050 -0.059 0.000 0.870 72 N CB -0.473 37.552 38.487 -0.770 0.000 0.979 72 N HN 0.238 nan 8.380 nan 0.000 0.431 73 c N 0.861 119.587 118.600 0.211 0.000 2.435 73 c HA 0.093 4.881 4.570 0.364 0.000 0.279 73 c C 2.816 177.095 174.090 0.316 0.000 1.321 73 c CA 0.441 57.023 56.329 0.421 0.000 1.752 73 c CB -1.102 41.742 42.510 0.557 0.000 1.959 73 c HN 0.457 nan 8.230 nan 0.000 0.500 74 A N -0.082 122.793 122.820 0.091 0.000 1.898 74 A HA -0.092 4.446 4.320 0.364 0.000 0.216 74 A C 1.763 179.345 177.584 -0.003 0.000 1.181 74 A CA 1.435 53.453 52.037 -0.032 0.000 0.620 74 A CB -0.696 18.152 19.000 -0.253 0.000 0.819 74 A HN 0.484 nan 8.150 nan 0.000 0.442 75 F N 0.938 120.944 119.950 0.094 0.000 2.186 75 F HA -0.117 4.420 4.527 0.016 0.000 0.299 75 F C 2.802 178.647 175.800 0.075 0.000 1.090 75 F CA 1.381 59.422 58.000 0.069 0.000 1.307 75 F CB -0.726 38.298 39.000 0.040 0.000 1.019 75 F HN 0.136 nan 8.300 nan 0.000 0.489 76 S N -1.059 114.811 115.700 0.283 0.000 2.359 76 S HA -0.229 4.459 4.470 0.364 0.000 0.224 76 S C 1.840 176.407 174.600 -0.056 0.000 1.035 76 S CA 1.364 59.622 58.200 0.098 0.000 1.018 76 S CB -0.692 62.537 63.200 0.047 0.000 0.876 76 S HN 0.346 nan 8.310 nan 0.000 0.448 77 Y N 1.600 121.969 120.300 0.114 0.000 2.457 77 Y HA 0.079 4.839 4.550 0.349 0.000 0.292 77 Y C 2.311 178.245 175.900 0.057 0.000 1.125 77 Y CA 0.732 58.875 58.100 0.072 0.000 1.254 77 Y CB -0.131 38.355 38.460 0.045 0.000 1.012 77 Y HN 0.148 nan 8.280 nan 0.000 0.555 78 K N -0.014 120.493 120.400 0.179 0.000 2.057 78 K HA -0.142 4.396 4.320 0.364 0.000 0.207 78 K C 1.867 178.528 176.600 0.101 0.000 1.049 78 K CA 1.559 57.925 56.287 0.132 0.000 0.931 78 K CB -0.275 32.313 32.500 0.148 0.000 0.714 78 K HN 0.120 nan 8.250 nan 0.000 0.440 79 V N 1.822 121.790 119.914 0.090 0.000 2.295 79 V HA -0.271 4.067 4.120 0.364 0.000 0.246 79 V C 2.333 178.441 176.094 0.023 0.000 1.049 79 V CA 1.854 64.182 62.300 0.046 0.000 1.024 79 V CB -0.364 31.475 31.823 0.028 0.000 0.648 79 V HN 0.333 nan 8.190 nan 0.000 0.447 80 I N -0.472 120.098 120.570 0.001 0.000 2.208 80 I HA -0.279 4.109 4.170 0.364 0.000 0.245 80 I C 2.283 178.428 176.117 0.045 0.000 1.097 80 I CA 1.746 63.047 61.300 0.001 0.000 1.363 80 I CB -0.303 37.673 38.000 -0.039 0.000 1.051 80 I HN 0.266 nan 8.210 nan 0.000 0.413 81 L N -0.125 121.144 121.223 0.077 0.000 2.209 81 L HA -0.090 4.468 4.340 0.364 0.000 0.207 81 L C 2.506 179.406 176.870 0.050 0.000 1.094 81 L CA 1.579 56.464 54.840 0.074 0.000 0.790 81 L CB -0.571 41.544 42.059 0.093 0.000 0.932 81 L HN 0.393 nan 8.230 nan 0.000 0.447 82 T N -4.587 109.995 114.554 0.047 0.000 3.060 82 T HA 0.360 4.929 4.350 0.364 0.000 0.249 82 T C 1.077 175.790 174.700 0.021 0.000 1.079 82 T CA 0.487 62.607 62.100 0.034 0.000 1.013 82 T CB 0.751 69.642 68.868 0.040 0.000 0.975 82 T HN 0.225 nan 8.240 nan 0.000 0.518 83 A N 1.044 123.875 122.820 0.018 0.000 1.803 83 A HA 0.483 5.021 4.320 0.364 0.000 0.202 83 A C 2.220 179.803 177.584 -0.002 0.000 1.802 83 A CA 0.586 52.624 52.037 0.002 0.000 1.096 83 A CB -0.435 18.564 19.000 -0.003 0.000 1.046 83 A HN 0.317 nan 8.150 nan 0.000 0.568 84 S N 0.987 116.688 115.700 0.002 0.000 2.353 84 S HA -0.117 4.571 4.470 0.364 0.000 0.222 84 S C 1.870 176.478 174.600 0.014 0.000 1.035 84 S CA 1.769 59.970 58.200 0.002 0.000 1.025 84 S CB -0.557 62.643 63.200 0.000 0.000 0.902 84 S HN 0.420 nan 8.310 nan 0.000 0.440 85 L N 1.168 122.404 121.223 0.022 0.000 2.027 85 L HA -0.028 4.530 4.340 0.364 0.000 0.206 85 L C -0.806 176.079 176.870 0.025 0.000 1.074 85 L CA 1.097 55.954 54.840 0.029 0.000 0.745 85 L CB -1.839 40.242 42.059 0.036 0.000 0.898 85 L HN 0.213 nan 8.230 nan 0.000 0.433 86 P HA -0.205 nan 4.420 nan 0.000 0.215 86 P C 1.411 178.718 177.300 0.012 0.000 1.153 86 P CA 1.326 64.435 63.100 0.015 0.000 0.853 86 P CB 0.082 31.788 31.700 0.010 0.000 0.788 87 E N -0.376 119.826 120.200 0.002 0.000 2.110 87 E HA -0.171 4.397 4.350 0.364 0.000 0.193 87 E C 1.913 178.532 176.600 0.032 0.000 0.988 87 E CA 1.096 57.492 56.400 -0.008 0.000 0.804 87 E CB -0.475 29.198 29.700 -0.044 0.000 0.745 87 E HN 0.062 nan 8.360 nan 0.000 0.458 88 A N 0.710 123.555 122.820 0.042 0.000 1.930 88 A HA -0.123 4.415 4.320 0.364 0.000 0.217 88 A C 2.086 179.704 177.584 0.057 0.000 1.175 88 A CA 0.980 53.054 52.037 0.063 0.000 0.627 88 A CB -0.439 18.592 19.000 0.051 0.000 0.815 88 A HN 0.297 nan 8.150 nan 0.000 0.443 89 I N -0.843 119.752 120.570 0.042 0.000 2.163 89 I HA -0.222 4.166 4.170 0.364 0.000 0.240 89 I C 2.537 178.678 176.117 0.041 0.000 1.081 89 I CA 1.720 63.041 61.300 0.036 0.000 1.353 89 I CB -0.279 37.737 38.000 0.027 0.000 1.054 89 I HN 0.410 nan 8.210 nan 0.000 0.407 90 E N 1.465 121.689 120.200 0.040 0.000 2.070 90 E HA -0.265 4.303 4.350 0.364 0.000 0.197 90 E C 2.096 178.739 176.600 0.072 0.000 1.004 90 E CA 1.993 58.420 56.400 0.045 0.000 0.805 90 E CB -0.205 29.515 29.700 0.033 0.000 0.744 90 E HN 0.435 nan 8.360 nan 0.000 0.451 91 A N 0.207 123.090 122.820 0.105 0.000 1.902 91 A HA -0.123 4.416 4.320 0.364 0.000 0.217 91 A C 2.334 179.969 177.584 0.086 0.000 1.181 91 A CA 1.438 53.566 52.037 0.152 0.000 0.623 91 A CB -0.693 18.450 19.000 0.239 0.000 0.818 91 A HN 0.350 nan 8.150 nan 0.000 0.443 92 L N -1.007 120.254 121.223 0.063 0.000 2.056 92 L HA -0.142 4.416 4.340 0.364 0.000 0.207 92 L C 2.805 179.694 176.870 0.032 0.000 1.078 92 L CA 1.705 56.568 54.840 0.039 0.000 0.749 92 L CB -0.733 41.346 42.059 0.033 0.000 0.901 92 L HN 0.333 nan 8.230 nan 0.000 0.433 93 T N -0.617 113.958 114.554 0.035 0.000 2.746 93 T HA -0.143 4.426 4.350 0.364 0.000 0.267 93 T C 1.896 176.614 174.700 0.029 0.000 1.039 93 T CA 1.089 63.206 62.100 0.029 0.000 1.142 93 T CB 0.008 68.893 68.868 0.029 0.000 0.866 93 T HN 0.144 nan 8.240 nan 0.000 0.444 94 K N 0.183 120.608 120.400 0.041 0.000 2.243 94 K HA 0.168 4.706 4.320 0.364 0.000 0.201 94 K C 1.555 178.174 176.600 0.030 0.000 1.051 94 K CA 0.757 57.069 56.287 0.042 0.000 0.970 94 K CB -0.051 32.488 32.500 0.065 0.000 0.755 94 K HN 0.489 nan 8.250 nan 0.000 0.465 95 G N 2.433 111.248 108.800 0.025 0.000 2.173 95 G HA2 -0.128 4.050 3.960 0.364 0.000 0.174 95 G HA3 -0.128 4.050 3.960 0.364 0.000 0.174 95 G C -0.776 174.110 174.900 -0.024 0.000 1.025 95 G CA -0.221 44.881 45.100 0.002 0.000 0.706 95 G HN 0.209 nan 8.290 nan 0.000 0.499 96 D N 0.786 121.172 120.400 -0.023 0.000 2.517 96 D HA 0.234 5.092 4.640 0.364 0.000 0.301 96 D C -1.107 175.107 176.300 -0.143 0.000 1.202 96 D CA -1.035 52.881 54.000 -0.140 0.000 0.910 96 D CB 1.555 42.247 40.800 -0.180 0.000 1.021 96 D HN 0.214 nan 8.370 nan 0.000 0.499 97 P HA -0.244 nan 4.420 nan 0.000 0.217 97 P C 1.500 178.756 177.300 -0.073 0.000 1.151 97 P CA 1.006 64.071 63.100 -0.059 0.000 0.849 97 P CB 0.678 32.349 31.700 -0.050 0.000 0.787 98 K N -0.660 119.636 120.400 -0.174 0.000 2.160 98 K HA -0.138 4.400 4.320 0.364 0.000 0.206 98 K C 1.893 178.477 176.600 -0.027 0.000 1.047 98 K CA 1.377 57.575 56.287 -0.148 0.000 0.930 98 K CB -0.944 31.409 32.500 -0.245 0.000 0.720 98 K HN -0.016 nan 8.250 nan 0.000 0.450 99 F N 0.102 120.054 119.950 0.003 0.000 2.146 99 F HA 0.029 4.777 4.527 0.368 0.000 0.298 99 F C 2.308 178.110 175.800 0.004 0.000 1.096 99 F CA 0.790 58.792 58.000 0.003 0.000 1.275 99 F CB -1.239 37.763 39.000 0.003 0.000 1.008 99 F HN 0.090 nan 8.300 nan 0.000 0.480 100 A N -0.450 122.479 122.820 0.182 0.000 1.930 100 A HA -0.200 4.339 4.320 0.364 0.000 0.217 100 A C 2.267 179.898 177.584 0.078 0.000 1.175 100 A CA 1.638 53.739 52.037 0.106 0.000 0.627 100 A CB -0.812 18.230 19.000 0.070 0.000 0.815 100 A HN 0.402 nan 8.150 nan 0.000 0.443 101 E N -0.110 120.129 120.200 0.064 0.000 2.031 101 E HA -0.248 4.320 4.350 0.364 0.000 0.193 101 E C 1.323 177.957 176.600 0.056 0.000 0.994 101 E CA 1.503 57.931 56.400 0.046 0.000 0.800 101 E CB -0.165 29.551 29.700 0.026 0.000 0.752 101 E HN 0.522 nan 8.360 nan 0.000 0.447 102 D N -0.504 119.946 120.400 0.083 0.000 2.182 102 D HA -0.127 4.731 4.640 0.364 0.000 0.201 102 D C 1.753 178.086 176.300 0.056 0.000 0.986 102 D CA 1.232 55.278 54.000 0.077 0.000 0.847 102 D CB -0.656 40.215 40.800 0.119 0.000 0.942 102 D HN 0.363 nan 8.370 nan 0.000 0.467 103 G N 0.280 109.118 108.800 0.064 0.000 2.408 103 G HA2 -0.214 3.964 3.960 0.364 0.000 0.217 103 G HA3 -0.214 3.964 3.960 0.364 0.000 0.217 103 G C 1.527 176.446 174.900 0.030 0.000 1.150 103 G CA 0.484 45.608 45.100 0.040 0.000 0.776 103 G HN 0.118 nan 8.290 nan 0.000 0.542 104 M N 0.440 120.062 119.600 0.037 0.000 2.099 104 M HA 0.007 4.705 4.480 0.364 0.000 0.262 104 M C 2.793 179.110 176.300 0.027 0.000 1.067 104 M CA 0.749 56.069 55.300 0.034 0.000 1.124 104 M CB -1.125 31.498 32.600 0.037 0.000 1.353 104 M HN 0.106 nan 8.290 nan 0.000 0.410 105 V N 0.494 120.422 119.914 0.024 0.000 2.332 105 V HA -0.206 4.132 4.120 0.364 0.000 0.248 105 V C 2.663 178.753 176.094 -0.006 0.000 1.055 105 V CA 2.139 64.446 62.300 0.011 0.000 1.038 105 V CB -1.735 30.095 31.823 0.012 0.000 0.651 105 V HN 0.576 nan 8.190 nan 0.000 0.450 106 G N -0.774 108.023 108.800 -0.004 0.000 2.421 106 G HA2 -0.230 3.948 3.960 0.364 0.000 0.216 106 G HA3 -0.230 3.948 3.960 0.364 0.000 0.216 106 G C 1.855 176.732 174.900 -0.039 0.000 1.171 106 G CA 1.134 46.221 45.100 -0.022 0.000 0.775 106 G HN 0.509 nan 8.290 nan 0.000 0.543 107 S N 0.418 116.104 115.700 -0.023 0.000 2.368 107 S HA -0.156 4.532 4.470 0.364 0.000 0.225 107 S C 2.605 177.184 174.600 -0.035 0.000 1.030 107 S CA 1.531 59.710 58.200 -0.034 0.000 0.999 107 S CB -0.360 62.842 63.200 0.003 0.000 0.844 107 S HN 0.492 nan 8.310 nan 0.000 0.459 108 S N 1.235 116.934 115.700 -0.003 0.000 2.368 108 S HA -0.077 4.611 4.470 0.364 0.000 0.225 108 S C 2.032 176.562 174.600 -0.117 0.000 1.030 108 S CA 1.634 59.836 58.200 0.003 0.000 0.999 108 S CB -0.771 62.463 63.200 0.057 0.000 0.844 108 S HN 0.568 nan 8.310 nan 0.000 0.459 109 G N 0.602 109.337 108.800 -0.109 0.000 2.403 109 G HA2 -0.112 4.066 3.960 0.364 0.000 0.216 109 G HA3 -0.112 4.066 3.960 0.364 0.000 0.216 109 G C 1.213 176.022 174.900 -0.151 0.000 1.154 109 G CA 0.885 45.901 45.100 -0.140 0.000 0.784 109 G HN 0.515 nan 8.290 nan 0.000 0.538 110 D N 0.993 121.309 120.400 -0.140 0.000 2.144 110 D HA 0.008 4.866 4.640 0.364 0.000 0.200 110 D C 2.775 178.939 176.300 -0.228 0.000 0.978 110 D CA 1.071 54.965 54.000 -0.176 0.000 0.833 110 D CB -0.260 40.430 40.800 -0.184 0.000 0.961 110 D HN 0.295 nan 8.370 nan 0.000 0.470 111 A N 0.647 123.351 122.820 -0.195 0.000 1.898 111 A HA -0.189 4.349 4.320 0.364 0.000 0.216 111 A C 2.101 179.652 177.584 -0.055 0.000 1.181 111 A CA 1.211 53.194 52.037 -0.091 0.000 0.620 111 A CB -0.526 18.507 19.000 0.055 0.000 0.819 111 A HN 0.178 nan 8.150 nan 0.000 0.442 112 Q N -0.937 118.781 119.800 -0.137 0.000 2.230 112 Q HA -0.164 4.394 4.340 0.364 0.000 0.202 112 Q C 2.061 177.938 176.000 -0.204 0.000 0.963 112 Q CA 1.257 56.958 55.803 -0.170 0.000 0.866 112 Q CB -0.075 28.495 28.738 -0.280 0.000 0.931 112 Q HN 0.863 nan 8.270 nan 0.000 0.452 113 E N 0.246 120.292 120.200 -0.256 0.000 2.051 113 E HA -0.232 4.336 4.350 0.364 0.000 0.192 113 E C 2.146 178.337 176.600 -0.682 0.000 0.991 113 E CA 1.304 57.443 56.400 -0.436 0.000 0.799 113 E CB -0.161 29.328 29.700 -0.352 0.000 0.748 113 E HN 0.390 nan 8.360 nan 0.000 0.449 114 c N 1.051 119.463 118.600 -0.313 0.000 2.436 114 c HA -0.142 4.646 4.570 0.364 0.000 0.277 114 c C 2.725 176.858 174.090 0.071 0.000 1.241 114 c CA 1.682 58.012 56.329 0.002 0.000 1.721 114 c CB -0.957 41.756 42.510 0.339 0.000 2.043 114 c HN 0.609 nan 8.230 nan 0.000 0.472 115 E N 0.816 121.035 120.200 0.032 0.000 2.097 115 E HA -0.186 4.383 4.350 0.364 0.000 0.196 115 E C 2.098 178.732 176.600 0.057 0.000 1.000 115 E CA 1.867 58.286 56.400 0.033 0.000 0.804 115 E CB -0.446 29.235 29.700 -0.032 0.000 0.740 115 E HN 0.661 nan 8.360 nan 0.000 0.454 116 E N -0.678 119.478 120.200 -0.073 0.000 2.268 116 E HA -0.155 4.413 4.350 0.364 0.000 0.195 116 E C 1.689 178.280 176.600 -0.015 0.000 0.995 116 E CA 0.557 56.915 56.400 -0.070 0.000 0.836 116 E CB -0.286 29.324 29.700 -0.150 0.000 0.763 116 E HN 0.464 nan 8.360 nan 0.000 0.491 117 Y N -0.239 120.041 120.300 -0.034 0.000 2.333 117 Y HA -0.098 4.669 4.550 0.362 0.000 0.290 117 Y C 0.866 176.611 175.900 -0.258 0.000 1.144 117 Y CA 0.241 58.241 58.100 -0.168 0.000 1.228 117 Y CB -0.501 37.794 38.460 -0.275 0.000 0.985 117 Y HN -0.089 nan 8.280 nan 0.000 0.542 118 F N 1.202 121.198 119.950 0.078 0.000 2.462 118 F HA 0.198 4.943 4.527 0.363 0.000 0.354 118 F C 1.462 177.278 175.800 0.027 0.000 1.192 118 F CA -0.821 57.187 58.000 0.013 0.000 1.173 118 F CB 0.388 39.316 39.000 -0.120 0.000 1.402 118 F HN -0.189 nan 8.300 nan 0.000 0.595 119 K N 3.032 123.526 120.400 0.156 0.000 1.980 119 K HA -0.115 4.423 4.320 0.364 0.000 0.223 119 K C 1.134 177.806 176.600 0.119 0.000 1.052 119 K CA 1.560 57.916 56.287 0.115 0.000 0.974 119 K CB -0.678 31.877 32.500 0.092 0.000 0.734 119 K HN 0.586 nan 8.250 nan 0.000 0.447 120 G N 0.427 109.312 108.800 0.141 0.000 2.349 120 G HA2 0.395 4.573 3.960 0.364 0.000 0.281 120 G HA3 0.395 4.573 3.960 0.364 0.000 0.281 120 G C -0.731 174.246 174.900 0.129 0.000 1.182 120 G CA 0.301 45.473 45.100 0.121 0.000 0.899 120 G HN 0.681 nan 8.290 nan 0.000 0.455 121 S N 0.923 116.673 115.700 0.083 0.000 3.760 121 S HA -0.188 4.500 4.470 0.364 0.000 0.734 121 S C 0.775 175.394 174.600 0.030 0.000 1.581 121 S CA 0.988 59.222 58.200 0.057 0.000 1.575 121 S CB -0.492 62.750 63.200 0.069 0.000 0.391 121 S HN 1.462 nan 8.310 nan 0.000 0.901 122 K N 1.673 122.056 120.400 -0.029 0.000 2.336 122 K HA 0.487 5.025 4.320 0.364 0.000 0.262 122 K C 0.618 177.043 176.600 -0.292 0.000 0.992 122 K CA 0.039 56.251 56.287 -0.125 0.000 0.927 122 K CB 0.266 32.692 32.500 -0.122 0.000 0.956 122 K HN 0.901 nan 8.250 nan 0.000 0.495 123 S N 0.448 115.795 115.700 -0.589 0.000 2.614 123 S HA 0.161 4.849 4.470 0.364 0.000 0.265 123 S C -1.453 172.577 174.600 -0.950 0.000 1.303 123 S CA -1.178 56.221 58.200 -1.335 0.000 1.000 123 S CB 0.789 62.779 63.200 -2.017 0.000 0.935 123 S HN 0.686 nan 8.310 nan 0.000 0.551 124 P HA -0.004 nan 4.420 nan 0.000 0.225 124 P C 0.396 177.568 177.300 -0.214 0.000 1.148 124 P CA 0.963 63.777 63.100 -0.477 0.000 0.779 124 P CB -0.337 31.020 31.700 -0.573 0.000 0.780 125 F N -2.727 116.992 119.950 -0.385 0.000 2.805 125 F HA 0.530 5.275 4.527 0.364 0.000 0.317 125 F C 1.746 177.446 175.800 -0.168 0.000 1.146 125 F CA -0.916 56.950 58.000 -0.223 0.000 1.265 125 F CB -1.272 37.608 39.000 -0.201 0.000 0.992 125 F HN -0.276 nan 8.300 nan 0.000 0.511 126 S N 1.842 117.317 115.700 -0.374 0.000 2.393 126 S HA -0.354 4.334 4.470 0.364 0.000 0.234 126 S C 2.412 176.959 174.600 -0.088 0.000 1.064 126 S CA 2.203 60.243 58.200 -0.266 0.000 1.088 126 S CB -0.610 62.460 63.200 -0.218 0.000 0.939 126 S HN 0.653 nan 8.310 nan 0.000 0.448 127 A N 1.046 123.841 122.820 -0.042 0.000 1.948 127 A HA -0.039 4.499 4.320 0.364 0.000 0.220 127 A C 2.290 179.894 177.584 0.034 0.000 1.177 127 A CA 1.769 53.805 52.037 -0.002 0.000 0.636 127 A CB -0.785 18.215 19.000 0.001 0.000 0.815 127 A HN 0.623 nan 8.150 nan 0.000 0.449 128 L N -0.620 120.648 121.223 0.074 0.000 2.044 128 L HA -0.163 4.395 4.340 0.364 0.000 0.205 128 L C 2.342 179.311 176.870 0.165 0.000 1.075 128 L CA 1.124 56.030 54.840 0.110 0.000 0.747 128 L CB -0.654 41.479 42.059 0.124 0.000 0.903 128 L HN 0.345 nan 8.230 nan 0.000 0.435 129 N N 0.491 119.307 118.700 0.193 0.000 2.104 129 N HA -0.164 4.795 4.740 0.364 0.000 0.190 129 N C 1.914 177.528 175.510 0.172 0.000 1.024 129 N CA 1.414 54.603 53.050 0.232 0.000 0.853 129 N CB -0.234 38.333 38.487 0.133 0.000 1.008 129 N HN 0.320 nan 8.380 nan 0.000 0.424 130 I N 1.017 121.647 120.570 0.100 0.000 2.226 130 I HA -0.241 4.148 4.170 0.364 0.000 0.245 130 I C 2.248 178.387 176.117 0.037 0.000 1.100 130 I CA 0.964 62.307 61.300 0.072 0.000 1.374 130 I CB -0.194 37.816 38.000 0.018 0.000 1.057 130 I HN 0.078 nan 8.210 nan 0.000 0.413 131 A N 0.142 122.991 122.820 0.049 0.000 1.898 131 A HA -0.126 4.412 4.320 0.364 0.000 0.216 131 A C 2.409 180.032 177.584 0.064 0.000 1.181 131 A CA 1.412 53.468 52.037 0.032 0.000 0.620 131 A CB -0.874 18.147 19.000 0.035 0.000 0.819 131 A HN 0.220 nan 8.150 nan 0.000 0.442 132 V N 0.030 120.022 119.914 0.131 0.000 2.287 132 V HA -0.331 4.007 4.120 0.364 0.000 0.248 132 V C 2.498 178.687 176.094 0.158 0.000 1.053 132 V CA 2.372 64.770 62.300 0.163 0.000 1.027 132 V CB -1.058 30.927 31.823 0.269 0.000 0.646 132 V HN 0.874 nan 8.190 nan 0.000 0.447 133 H N -0.206 118.897 119.070 0.055 0.000 2.290 133 H HA -0.183 4.591 4.556 0.364 0.000 0.298 133 H C 2.385 177.725 175.328 0.019 0.000 1.087 133 H CA 1.702 57.765 56.048 0.024 0.000 1.291 133 H CB 0.201 29.973 29.762 0.015 0.000 1.369 133 H HN 0.370 nan 8.280 nan 0.000 0.492 134 E N 0.857 120.915 120.200 -0.236 0.000 2.051 134 E HA -0.146 4.423 4.350 0.364 0.000 0.192 134 E C 2.650 179.204 176.600 -0.077 0.000 0.991 134 E CA 0.853 57.091 56.400 -0.270 0.000 0.799 134 E CB -0.257 29.317 29.700 -0.210 0.000 0.748 134 E HN 0.557 nan 8.360 nan 0.000 0.449 135 L N 0.739 121.950 121.223 -0.020 0.000 2.141 135 L HA -0.118 4.440 4.340 0.364 0.000 0.209 135 L C 2.470 179.356 176.870 0.027 0.000 1.094 135 L CA 0.791 55.633 54.840 0.004 0.000 0.763 135 L CB -0.220 41.850 42.059 0.018 0.000 0.908 135 L HN -0.018 nan 8.230 nan 0.000 0.437 136 S N -0.536 115.198 115.700 0.056 0.000 2.383 136 S HA -0.151 4.538 4.470 0.364 0.000 0.227 136 S C 1.473 176.112 174.600 0.064 0.000 1.026 136 S CA 1.085 59.324 58.200 0.065 0.000 0.981 136 S CB -0.191 63.059 63.200 0.084 0.000 0.818 136 S HN 0.426 nan 8.310 nan 0.000 0.472 137 D N 0.981 121.428 120.400 0.078 0.000 2.178 137 D HA -0.011 4.847 4.640 0.364 0.000 0.202 137 D C 1.936 178.257 176.300 0.035 0.000 0.974 137 D CA 0.542 54.584 54.000 0.068 0.000 0.841 137 D CB -0.264 40.583 40.800 0.078 0.000 0.953 137 D HN 0.189 nan 8.370 nan 0.000 0.478 138 V N 0.691 120.616 119.914 0.018 0.000 2.323 138 V HA -0.089 4.250 4.120 0.364 0.000 0.244 138 V C 2.535 178.638 176.094 0.014 0.000 1.041 138 V CA 1.893 64.199 62.300 0.010 0.000 1.025 138 V CB -0.865 30.954 31.823 -0.007 0.000 0.656 138 V HN 0.226 nan 8.190 nan 0.000 0.451 139 G N -0.361 108.450 108.800 0.018 0.000 2.442 139 G HA2 -0.295 3.884 3.960 0.364 0.000 0.219 139 G HA3 -0.295 3.884 3.960 0.364 0.000 0.219 139 G C 1.739 176.654 174.900 0.024 0.000 1.141 139 G CA 0.827 45.939 45.100 0.020 0.000 0.763 139 G HN 0.330 nan 8.290 nan 0.000 0.554 140 R N 0.709 121.226 120.500 0.029 0.000 2.073 140 R HA -0.025 4.533 4.340 0.364 0.000 0.234 140 R C 2.909 179.223 176.300 0.023 0.000 1.134 140 R CA 1.561 57.678 56.100 0.028 0.000 0.952 140 R CB -0.612 29.708 30.300 0.033 0.000 0.850 140 R HN 0.285 nan 8.270 nan 0.000 0.433 141 A N 1.090 123.924 122.820 0.023 0.000 1.940 141 A HA -0.148 4.390 4.320 0.364 0.000 0.219 141 A C 2.270 179.865 177.584 0.017 0.000 1.176 141 A CA 1.392 53.441 52.037 0.021 0.000 0.631 141 A CB -0.480 18.534 19.000 0.024 0.000 0.814 141 A HN 0.357 nan 8.150 nan 0.000 0.446 142 I N -0.625 119.954 120.570 0.016 0.000 2.252 142 I HA -0.192 4.196 4.170 0.364 0.000 0.245 142 I C 2.319 178.442 176.117 0.011 0.000 1.102 142 I CA 0.997 62.304 61.300 0.012 0.000 1.385 142 I CB -0.263 37.742 38.000 0.009 0.000 1.064 142 I HN 0.150 nan 8.210 nan 0.000 0.414 143 V N 1.116 121.038 119.914 0.012 0.000 2.392 143 V HA -0.260 4.078 4.120 0.364 0.000 0.249 143 V C 2.527 178.623 176.094 0.004 0.000 1.059 143 V CA 1.641 63.947 62.300 0.009 0.000 1.051 143 V CB -0.837 30.995 31.823 0.015 0.000 0.658 143 V HN 0.393 nan 8.190 nan 0.000 0.455 144 R N 0.533 121.036 120.500 0.005 0.000 2.170 144 R HA -0.210 4.349 4.340 0.364 0.000 0.242 144 R C 1.906 178.205 176.300 -0.001 0.000 1.145 144 R CA 1.770 57.871 56.100 0.001 0.000 0.984 144 R CB -0.958 29.345 30.300 0.005 0.000 0.869 144 R HN 0.642 nan 8.270 nan 0.000 0.455 145 N N 0.758 119.459 118.700 0.002 0.000 2.289 145 N HA -0.091 4.867 4.740 0.364 0.000 0.184 145 N C 1.548 177.056 175.510 -0.004 0.000 1.016 145 N CA 0.713 53.764 53.050 0.001 0.000 0.872 145 N CB -0.104 38.386 38.487 0.005 0.000 0.973 145 N HN 0.169 nan 8.380 nan 0.000 0.433 146 L N 0.400 121.619 121.223 -0.006 0.000 2.552 146 L HA 0.091 4.649 4.340 0.364 0.000 0.227 146 L C 0.563 177.421 176.870 -0.020 0.000 1.146 146 L CA 0.054 54.887 54.840 -0.012 0.000 0.858 146 L CB -0.309 41.743 42.059 -0.011 0.000 0.969 146 L HN 0.132 nan 8.230 nan 0.000 0.451 147 L N 0.000 121.210 121.223 -0.021 0.000 2.949 147 L HA 0.000 4.558 4.340 0.364 0.000 0.249 147 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 147 L CB 0.000 42.042 42.059 -0.027 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502