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 1qiw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.015 0.000 2.045 2 D CA 0.000 54.007 54.000 0.011 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 Q N -0.925 118.890 119.800 0.025 0.000 2.575 3 Q HA 0.634 4.973 4.340 -0.002 0.000 0.290 3 Q C -0.963 175.071 176.000 0.056 0.000 0.963 3 Q CA -0.861 54.964 55.803 0.037 0.000 0.783 3 Q CB 1.721 30.482 28.738 0.038 0.000 1.467 3 Q HN 0.732 nan 8.270 nan 0.000 0.402 4 L N 0.502 121.777 121.223 0.087 0.000 2.483 4 L HA 0.289 4.628 4.340 -0.002 0.000 0.275 4 L C 0.703 177.630 176.870 0.095 0.000 1.220 4 L CA -0.321 54.589 54.840 0.117 0.000 0.833 4 L CB -0.379 41.811 42.059 0.219 0.000 1.102 4 L HN 0.784 nan 8.230 nan 0.000 0.490 5 T N -1.632 112.967 114.554 0.075 0.000 2.698 5 T HA 0.157 4.506 4.350 -0.002 0.000 0.295 5 T C 0.930 175.669 174.700 0.065 0.000 1.007 5 T CA -0.429 61.704 62.100 0.054 0.000 0.980 5 T CB 0.595 69.482 68.868 0.032 0.000 1.036 5 T HN 0.640 nan 8.240 nan 0.000 0.526 6 E N 0.837 121.065 120.200 0.046 0.000 2.058 6 E HA -0.019 4.330 4.350 -0.002 0.000 0.194 6 E C 2.691 179.317 176.600 0.044 0.000 0.997 6 E CA 1.925 58.352 56.400 0.045 0.000 0.801 6 E CB -1.202 28.514 29.700 0.026 0.000 0.746 6 E HN 0.882 nan 8.360 nan 0.000 0.450 7 E N 1.207 121.422 120.200 0.025 0.000 2.110 7 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 7 E C 1.984 178.585 176.600 0.002 0.000 0.988 7 E CA 1.578 57.984 56.400 0.010 0.000 0.804 7 E CB -0.821 28.875 29.700 -0.006 0.000 0.745 7 E HN 0.392 nan 8.360 nan 0.000 0.458 8 Q N -0.627 119.179 119.800 0.010 0.000 2.096 8 Q HA -0.053 4.286 4.340 -0.002 0.000 0.204 8 Q C 2.313 178.355 176.000 0.069 0.000 0.982 8 Q CA 1.826 57.614 55.803 -0.025 0.000 0.850 8 Q CB -0.301 28.469 28.738 0.053 0.000 0.901 8 Q HN 0.711 nan 8.270 nan 0.000 0.422 9 I N -0.094 120.595 120.570 0.198 0.000 2.252 9 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 9 I C 2.242 178.517 176.117 0.263 0.000 1.102 9 I CA 0.941 62.444 61.300 0.337 0.000 1.385 9 I CB -0.385 37.755 38.000 0.234 0.000 1.064 9 I HN 0.169 nan 8.210 nan 0.000 0.414 10 A N 0.006 122.900 122.820 0.122 0.000 2.024 10 A HA -0.259 4.059 4.320 -0.002 0.000 0.220 10 A C 2.337 179.975 177.584 0.090 0.000 1.164 10 A CA 1.940 54.024 52.037 0.078 0.000 0.643 10 A CB -0.563 18.457 19.000 0.034 0.000 0.806 10 A HN 0.530 nan 8.150 nan 0.000 0.451 11 E N -1.740 118.487 120.200 0.045 0.000 2.230 11 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 11 E C 1.326 177.987 176.600 0.102 0.000 0.987 11 E CA 0.424 56.821 56.400 -0.007 0.000 0.841 11 E CB -0.072 29.525 29.700 -0.171 0.000 0.783 11 E HN 0.571 nan 8.360 nan 0.000 0.481 12 F N 1.214 121.324 119.950 0.267 0.000 2.293 12 F HA 0.067 4.593 4.527 -0.002 0.000 0.297 12 F C 2.288 178.405 175.800 0.529 0.000 1.089 12 F CA 0.866 59.100 58.000 0.390 0.000 1.377 12 F CB -0.060 39.146 39.000 0.343 0.000 1.051 12 F HN -0.105 nan 8.300 nan 0.000 0.511 13 K N 0.060 120.851 120.400 0.652 0.000 2.155 13 K HA -0.179 4.140 4.320 -0.002 0.000 0.203 13 K C 2.033 178.819 176.600 0.311 0.000 1.052 13 K CA 1.161 57.709 56.287 0.435 0.000 0.948 13 K CB 0.009 32.528 32.500 0.032 0.000 0.728 13 K HN 0.105 nan 8.250 nan 0.000 0.448 14 E N 0.330 120.675 120.200 0.242 0.000 2.107 14 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 14 E C 1.541 178.258 176.600 0.195 0.000 0.982 14 E CA 1.288 57.789 56.400 0.169 0.000 0.809 14 E CB -0.036 29.732 29.700 0.113 0.000 0.756 14 E HN 0.301 nan 8.360 nan 0.000 0.459 15 A N -0.361 122.625 122.820 0.276 0.000 2.014 15 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 15 A C 1.988 179.758 177.584 0.310 0.000 1.163 15 A CA 0.904 53.128 52.037 0.313 0.000 0.652 15 A CB -0.729 18.544 19.000 0.455 0.000 0.808 15 A HN 0.480 nan 8.150 nan 0.000 0.449 16 F N 1.473 121.460 119.950 0.062 0.000 2.206 16 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 16 F C 2.591 178.395 175.800 0.007 0.000 1.090 16 F CA 1.738 59.607 58.000 -0.218 0.000 1.323 16 F CB -0.139 38.744 39.000 -0.196 0.000 1.028 16 F HN 0.284 nan 8.300 nan 0.000 0.492 17 S N -0.156 115.686 115.700 0.237 0.000 2.507 17 S HA -0.105 4.364 4.470 -0.002 0.000 0.235 17 S C 1.776 176.373 174.600 -0.005 0.000 0.988 17 S CA 0.738 59.016 58.200 0.130 0.000 0.944 17 S CB -0.635 62.642 63.200 0.128 0.000 0.762 17 S HN 0.277 nan 8.310 nan 0.000 0.526 18 L N -0.041 121.151 121.223 -0.051 0.000 2.313 18 L HA 0.391 4.730 4.340 -0.002 0.000 0.214 18 L C 1.547 178.197 176.870 -0.367 0.000 1.119 18 L CA 0.980 55.699 54.840 -0.202 0.000 0.809 18 L CB -1.239 40.665 42.059 -0.259 0.000 0.933 18 L HN 0.351 nan 8.230 nan 0.000 0.449 19 F N -1.088 118.720 119.950 -0.236 0.000 2.437 19 F HA 0.088 4.613 4.527 -0.003 0.000 0.288 19 F C 1.039 176.678 175.800 -0.268 0.000 1.085 19 F CA -0.178 57.662 58.000 -0.267 0.000 1.430 19 F CB 0.039 38.796 39.000 -0.405 0.000 1.120 19 F HN -0.062 nan 8.300 nan 0.000 0.556 20 D N 0.682 120.993 120.400 -0.149 0.000 2.483 20 D HA 0.099 4.737 4.640 -0.002 0.000 0.220 20 D C 0.911 177.191 176.300 -0.033 0.000 1.173 20 D CA 0.221 54.162 54.000 -0.099 0.000 0.964 20 D CB 0.570 41.332 40.800 -0.064 0.000 1.046 20 D HN -0.049 nan 8.370 nan 0.000 0.517 21 K N 1.277 121.658 120.400 -0.031 0.000 2.057 21 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 21 K C 1.404 178.001 176.600 -0.006 0.000 1.050 21 K CA 1.508 57.780 56.287 -0.025 0.000 0.935 21 K CB 0.107 32.589 32.500 -0.030 0.000 0.715 21 K HN 0.426 nan 8.250 nan 0.000 0.439 22 D N -1.340 119.063 120.400 0.004 0.000 2.224 22 D HA -0.002 4.637 4.640 -0.002 0.000 0.205 22 D C 1.091 177.405 176.300 0.023 0.000 0.965 22 D CA 1.027 55.034 54.000 0.012 0.000 0.852 22 D CB -0.296 40.513 40.800 0.015 0.000 0.947 22 D HN 0.223 nan 8.370 nan 0.000 0.494 23 G N 1.075 109.898 108.800 0.038 0.000 2.137 23 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.237 23 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.237 23 G C 0.564 175.503 174.900 0.065 0.000 1.002 23 G CA 0.524 45.659 45.100 0.058 0.000 0.702 23 G HN 0.548 nan 8.290 nan 0.000 0.515 24 D N -0.147 120.293 120.400 0.067 0.000 2.355 24 D HA 0.304 4.943 4.640 -0.002 0.000 0.218 24 D C 1.826 178.180 176.300 0.089 0.000 1.004 24 D CA 0.883 54.921 54.000 0.063 0.000 0.880 24 D CB -0.516 40.314 40.800 0.050 0.000 0.911 24 D HN 1.636 nan 8.370 nan 0.000 0.528 25 G N -0.023 108.869 108.800 0.152 0.000 2.179 25 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.220 25 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.220 25 G C 0.297 175.372 174.900 0.292 0.000 0.990 25 G CA 0.306 45.528 45.100 0.203 0.000 0.646 25 G HN 0.823 nan 8.290 nan 0.000 0.517 26 T N -1.142 113.556 114.554 0.240 0.000 2.909 26 T HA 0.740 5.088 4.350 -0.002 0.000 0.299 26 T C -0.330 174.432 174.700 0.105 0.000 1.073 26 T CA -0.885 61.341 62.100 0.211 0.000 0.999 26 T CB 2.532 71.474 68.868 0.123 0.000 1.098 26 T HN 0.543 nan 8.240 nan 0.000 0.477 27 I N 3.337 123.936 120.570 0.048 0.000 2.336 27 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 27 I C 1.002 177.121 176.117 0.003 0.000 0.991 27 I CA -0.751 60.519 61.300 -0.051 0.000 1.227 27 I CB 1.685 39.581 38.000 -0.174 0.000 1.366 27 I HN 0.938 nan 8.210 nan 0.000 0.466 28 T N -0.017 114.542 114.554 0.008 0.000 2.923 28 T HA 0.213 4.562 4.350 -0.002 0.000 0.281 28 T C 1.231 175.942 174.700 0.018 0.000 0.995 28 T CA -0.168 61.942 62.100 0.017 0.000 0.985 28 T CB 1.564 70.442 68.868 0.018 0.000 1.114 28 T HN 0.717 nan 8.240 nan 0.000 0.548 29 T N -2.094 112.470 114.554 0.018 0.000 2.951 29 T HA 0.014 4.363 4.350 -0.002 0.000 0.268 29 T C 1.696 176.408 174.700 0.021 0.000 1.073 29 T CA 0.498 62.610 62.100 0.020 0.000 1.134 29 T CB -0.292 68.585 68.868 0.016 0.000 0.884 29 T HN 0.548 nan 8.240 nan 0.000 0.479 30 K N 1.127 121.537 120.400 0.016 0.000 2.062 30 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 30 K C 2.253 178.861 176.600 0.014 0.000 1.051 30 K CA 1.285 57.580 56.287 0.013 0.000 0.941 30 K CB -0.112 32.394 32.500 0.009 0.000 0.719 30 K HN 0.553 nan 8.250 nan 0.000 0.440 31 E N 0.488 120.698 120.200 0.017 0.000 2.152 31 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 31 E C 1.913 178.541 176.600 0.048 0.000 0.983 31 E CA 0.520 56.930 56.400 0.018 0.000 0.818 31 E CB 0.025 29.732 29.700 0.011 0.000 0.758 31 E HN 0.095 nan 8.360 nan 0.000 0.467 32 L N 0.463 121.728 121.223 0.070 0.000 2.109 32 L HA 0.029 4.368 4.340 -0.002 0.000 0.207 32 L C 2.148 179.065 176.870 0.078 0.000 1.086 32 L CA 1.775 56.688 54.840 0.123 0.000 0.760 32 L CB -0.620 41.495 42.059 0.093 0.000 0.910 32 L HN 0.059 nan 8.230 nan 0.000 0.437 33 G N -1.622 107.203 108.800 0.042 0.000 2.421 33 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 33 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 33 G C 1.450 176.356 174.900 0.009 0.000 1.171 33 G CA 1.214 46.329 45.100 0.024 0.000 0.775 33 G HN 0.396 nan 8.290 nan 0.000 0.543 34 T N 0.847 115.401 114.554 -0.001 0.000 2.699 34 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 34 T C 2.515 177.191 174.700 -0.041 0.000 1.036 34 T CA 1.414 63.501 62.100 -0.022 0.000 1.147 34 T CB -0.333 68.518 68.868 -0.029 0.000 0.862 34 T HN 0.063 nan 8.240 nan 0.000 0.446 35 V N 1.580 121.468 119.914 -0.043 0.000 2.343 35 V HA -0.169 3.950 4.120 -0.002 0.000 0.247 35 V C 2.572 178.635 176.094 -0.051 0.000 1.051 35 V CA 1.388 63.635 62.300 -0.088 0.000 1.036 35 V CB -0.539 31.213 31.823 -0.118 0.000 0.654 35 V HN 0.474 nan 8.190 nan 0.000 0.451 36 M N -0.652 118.947 119.600 -0.002 0.000 2.086 36 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 36 M C 2.368 178.656 176.300 -0.020 0.000 1.067 36 M CA 1.772 57.074 55.300 0.003 0.000 1.116 36 M CB -1.095 31.519 32.600 0.022 0.000 1.348 36 M HN 0.195 nan 8.290 nan 0.000 0.407 37 R N -0.011 120.476 120.500 -0.022 0.000 2.096 37 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 37 R C 2.306 178.580 176.300 -0.043 0.000 1.127 37 R CA 1.522 57.606 56.100 -0.026 0.000 0.968 37 R CB -0.227 30.059 30.300 -0.022 0.000 0.861 37 R HN 0.267 nan 8.270 nan 0.000 0.440 38 S N 0.027 115.690 115.700 -0.061 0.000 2.469 38 S HA -0.024 4.445 4.470 -0.002 0.000 0.238 38 S C 0.842 175.382 174.600 -0.100 0.000 0.998 38 S CA 0.640 58.788 58.200 -0.087 0.000 0.957 38 S CB 0.066 63.199 63.200 -0.112 0.000 0.764 38 S HN 0.136 nan 8.310 nan 0.000 0.514 39 L N 0.451 121.623 121.223 -0.085 0.000 2.741 39 L HA 0.321 4.660 4.340 -0.002 0.000 0.237 39 L C 1.774 178.609 176.870 -0.059 0.000 1.178 39 L CA 0.705 55.491 54.840 -0.090 0.000 0.973 39 L CB -1.041 40.967 42.059 -0.085 0.000 1.255 39 L HN 0.413 nan 8.230 nan 0.000 0.498 40 G N -0.384 108.390 108.800 -0.044 0.000 2.304 40 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.252 40 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.252 40 G C 0.697 175.585 174.900 -0.019 0.000 1.014 40 G CA 0.532 45.617 45.100 -0.026 0.000 0.619 40 G HN 0.407 nan 8.290 nan 0.000 0.525 41 Q N 0.286 120.075 119.800 -0.019 0.000 2.535 41 Q HA 0.589 4.928 4.340 -0.002 0.000 0.228 41 Q C 0.164 176.161 176.000 -0.006 0.000 1.062 41 Q CA 0.389 56.187 55.803 -0.009 0.000 0.967 41 Q CB 0.536 29.272 28.738 -0.003 0.000 1.273 41 Q HN 0.392 nan 8.270 nan 0.000 0.554 42 N N 1.561 120.261 118.700 -0.001 0.000 2.732 42 N HA 0.345 5.084 4.740 -0.002 0.000 0.247 42 N C -2.863 172.649 175.510 0.004 0.000 1.305 42 N CA -1.259 51.791 53.050 0.000 0.000 0.762 42 N CB 0.774 39.261 38.487 -0.002 0.000 1.361 42 N HN 0.355 nan 8.380 nan 0.000 0.545 43 P HA 0.472 nan 4.420 nan 0.000 0.280 43 P C -0.319 176.986 177.300 0.008 0.000 1.272 43 P CA -0.302 62.804 63.100 0.010 0.000 0.819 43 P CB 0.831 32.540 31.700 0.015 0.000 1.122 44 T N -3.812 110.747 114.554 0.008 0.000 2.943 44 T HA 0.250 4.599 4.350 -0.002 0.000 0.284 44 T C 1.165 175.870 174.700 0.008 0.000 1.015 44 T CA -0.380 61.724 62.100 0.007 0.000 1.042 44 T CB 1.495 70.367 68.868 0.006 0.000 1.055 44 T HN 0.552 nan 8.240 nan 0.000 0.500 45 E N 1.633 121.838 120.200 0.007 0.000 2.086 45 E HA -0.229 4.120 4.350 -0.002 0.000 0.200 45 E C 2.186 178.790 176.600 0.008 0.000 1.012 45 E CA 2.004 58.409 56.400 0.008 0.000 0.812 45 E CB -0.864 28.840 29.700 0.007 0.000 0.743 45 E HN 0.792 nan 8.360 nan 0.000 0.453 46 A N 0.678 123.502 122.820 0.007 0.000 1.865 46 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 46 A C 2.438 180.026 177.584 0.007 0.000 1.191 46 A CA 2.998 55.039 52.037 0.006 0.000 0.623 46 A CB -1.622 17.381 19.000 0.005 0.000 0.826 46 A HN 0.581 nan 8.150 nan 0.000 0.444 47 E N -0.780 119.425 120.200 0.008 0.000 2.106 47 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 47 E C 1.874 178.481 176.600 0.011 0.000 0.984 47 E CA 1.466 57.871 56.400 0.009 0.000 0.806 47 E CB -0.726 28.980 29.700 0.010 0.000 0.750 47 E HN 0.374 nan 8.360 nan 0.000 0.458 48 L N 0.667 121.898 121.223 0.013 0.000 2.046 48 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 48 L C 2.673 179.551 176.870 0.013 0.000 1.077 48 L CA 2.267 57.117 54.840 0.016 0.000 0.747 48 L CB -0.828 41.241 42.059 0.018 0.000 0.896 48 L HN 0.453 nan 8.230 nan 0.000 0.432 49 Q N -1.089 118.717 119.800 0.010 0.000 2.224 49 Q HA -0.188 4.151 4.340 -0.002 0.000 0.203 49 Q C 1.569 177.572 176.000 0.006 0.000 0.970 49 Q CA 1.156 56.964 55.803 0.008 0.000 0.865 49 Q CB 0.172 28.915 28.738 0.008 0.000 0.922 49 Q HN 0.469 nan 8.270 nan 0.000 0.445 50 D N -0.200 120.203 120.400 0.006 0.000 2.149 50 D HA -0.122 4.517 4.640 -0.002 0.000 0.201 50 D C 1.631 177.932 176.300 0.001 0.000 0.972 50 D CA 1.063 55.065 54.000 0.003 0.000 0.835 50 D CB -0.003 40.800 40.800 0.004 0.000 0.966 50 D HN 0.292 nan 8.370 nan 0.000 0.476 51 M N -0.054 119.549 119.600 0.004 0.000 2.175 51 M HA -0.098 4.381 4.480 -0.002 0.000 0.264 51 M C 1.904 178.200 176.300 -0.006 0.000 1.063 51 M CA 0.845 56.146 55.300 0.001 0.000 1.119 51 M CB 0.134 32.740 32.600 0.010 0.000 1.377 51 M HN 0.007 nan 8.290 nan 0.000 0.415 52 I N 0.351 120.920 120.570 -0.001 0.000 2.193 52 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 52 I C 1.798 177.913 176.117 -0.003 0.000 1.084 52 I CA 1.303 62.602 61.300 -0.002 0.000 1.365 52 I CB -1.643 36.360 38.000 0.006 0.000 1.064 52 I HN 0.324 nan 8.210 nan 0.000 0.410 53 N N 1.286 119.985 118.700 -0.001 0.000 2.258 53 N HA -0.217 4.522 4.740 -0.002 0.000 0.187 53 N C 1.635 177.139 175.510 -0.008 0.000 1.012 53 N CA 1.077 54.126 53.050 -0.003 0.000 0.870 53 N CB -0.360 38.126 38.487 -0.001 0.000 0.977 53 N HN 0.501 nan 8.380 nan 0.000 0.434 54 E N -0.161 120.032 120.200 -0.013 0.000 2.338 54 E HA -0.062 4.287 4.350 -0.002 0.000 0.197 54 E C 1.182 177.765 176.600 -0.029 0.000 1.007 54 E CA 0.463 56.851 56.400 -0.020 0.000 0.849 54 E CB 0.276 29.963 29.700 -0.021 0.000 0.774 54 E HN 0.103 nan 8.360 nan 0.000 0.506 55 V N 0.142 120.039 119.914 -0.028 0.000 3.451 55 V HA 0.016 4.135 4.120 -0.002 0.000 0.288 55 V C -0.183 175.901 176.094 -0.018 0.000 1.502 55 V CA -0.012 62.266 62.300 -0.036 0.000 1.026 55 V CB 0.862 32.653 31.823 -0.054 0.000 0.840 55 V HN -0.038 nan 8.190 nan 0.000 0.437 56 D N 1.547 121.943 120.400 -0.006 0.000 2.540 56 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 56 D C 1.478 177.778 176.300 -0.000 0.000 1.181 56 D CA 0.731 54.734 54.000 0.005 0.000 1.119 56 D CB 0.851 41.656 40.800 0.008 0.000 1.119 56 D HN 0.460 nan 8.370 nan 0.000 0.498 57 A N 3.168 125.985 122.820 -0.005 0.000 2.076 57 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 57 A C 1.575 179.157 177.584 -0.003 0.000 1.160 57 A CA 1.613 53.645 52.037 -0.009 0.000 0.653 57 A CB -0.042 18.948 19.000 -0.017 0.000 0.801 57 A HN 0.558 nan 8.150 nan 0.000 0.455 58 D N -2.571 117.832 120.400 0.005 0.000 2.433 58 D HA 0.250 4.889 4.640 -0.002 0.000 0.211 58 D C 0.953 177.258 176.300 0.008 0.000 1.114 58 D CA 0.478 54.482 54.000 0.007 0.000 0.837 58 D CB -0.949 39.857 40.800 0.011 0.000 0.984 58 D HN 0.667 nan 8.370 nan 0.000 0.505 59 G N 2.378 111.183 108.800 0.008 0.000 2.393 59 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.299 59 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.299 59 G C 0.405 175.312 174.900 0.011 0.000 0.990 59 G CA 0.551 45.656 45.100 0.008 0.000 1.118 59 G HN 0.567 nan 8.290 nan 0.000 0.513 60 N N -0.335 118.375 118.700 0.016 0.000 2.214 60 N HA 0.361 5.100 4.740 -0.002 0.000 0.214 60 N C 1.608 177.130 175.510 0.020 0.000 1.132 60 N CA 0.436 53.497 53.050 0.018 0.000 0.856 60 N CB 0.215 38.715 38.487 0.022 0.000 1.020 60 N HN 1.516 nan 8.380 nan 0.000 0.509 61 G N -0.130 108.681 108.800 0.019 0.000 2.205 61 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.261 61 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.261 61 G C 0.142 175.056 174.900 0.024 0.000 0.980 61 G CA 0.828 45.939 45.100 0.019 0.000 0.632 61 G HN 0.874 nan 8.290 nan 0.000 0.533 62 T N -1.753 112.821 114.554 0.033 0.000 2.887 62 T HA 0.790 5.139 4.350 -0.002 0.000 0.292 62 T C -0.643 174.095 174.700 0.063 0.000 1.087 62 T CA -1.028 61.099 62.100 0.045 0.000 1.009 62 T CB 2.615 71.515 68.868 0.054 0.000 1.203 62 T HN 0.439 nan 8.240 nan 0.000 0.518 63 I N 2.402 123.024 120.570 0.087 0.000 2.441 63 I HA 0.510 4.679 4.170 -0.002 0.000 0.295 63 I C -0.421 175.856 176.117 0.267 0.000 0.994 63 I CA -0.920 60.465 61.300 0.142 0.000 1.144 63 I CB 1.243 39.320 38.000 0.128 0.000 1.314 63 I HN 0.950 nan 8.210 nan 0.000 0.445 64 D N 3.400 123.961 120.400 0.268 0.000 2.467 64 D HA 0.303 4.942 4.640 -0.002 0.000 0.245 64 D C 0.794 177.206 176.300 0.186 0.000 1.038 64 D CA -0.676 53.489 54.000 0.275 0.000 1.038 64 D CB 0.985 41.864 40.800 0.131 0.000 1.278 64 D HN 0.290 nan 8.370 nan 0.000 0.564 65 F N 0.566 120.294 119.950 -0.370 0.000 2.095 65 F HA 0.004 4.532 4.527 0.002 0.000 0.298 65 F C -1.079 174.648 175.800 -0.122 0.000 1.104 65 F CA 1.169 58.852 58.000 -0.528 0.000 1.232 65 F CB -1.065 37.570 39.000 -0.609 0.000 0.987 65 F HN 0.305 nan 8.300 nan 0.000 0.475 66 P HA -0.166 nan 4.420 nan 0.000 0.216 66 P C 1.386 178.611 177.300 -0.125 0.000 1.153 66 P CA 1.894 64.931 63.100 -0.104 0.000 0.848 66 P CB -0.072 31.625 31.700 -0.004 0.000 0.787 67 E N -1.650 118.530 120.200 -0.033 0.000 2.051 67 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 67 E C 1.783 178.361 176.600 -0.036 0.000 0.991 67 E CA 0.833 57.224 56.400 -0.016 0.000 0.799 67 E CB -0.573 29.157 29.700 0.051 0.000 0.748 67 E HN 0.113 nan 8.360 nan 0.000 0.449 68 F N 0.832 120.704 119.950 -0.131 0.000 2.102 68 F HA -0.232 4.293 4.527 -0.002 0.000 0.298 68 F C 1.966 177.560 175.800 -0.343 0.000 1.105 68 F CA 1.051 58.964 58.000 -0.146 0.000 1.239 68 F CB -0.079 38.981 39.000 0.100 0.000 0.991 68 F HN 0.041 nan 8.300 nan 0.000 0.474 69 L N 0.033 120.974 121.223 -0.469 0.000 2.046 69 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 69 L C 2.385 178.944 176.870 -0.518 0.000 1.077 69 L CA 2.233 56.657 54.840 -0.692 0.000 0.747 69 L CB -1.778 39.831 42.059 -0.751 0.000 0.896 69 L HN 0.208 nan 8.230 nan 0.000 0.432 70 T N 0.014 114.361 114.554 -0.346 0.000 2.624 70 T HA -0.331 4.018 4.350 -0.002 0.000 0.268 70 T C 1.849 176.395 174.700 -0.257 0.000 1.041 70 T CA 2.118 64.070 62.100 -0.247 0.000 1.159 70 T CB -0.346 68.423 68.868 -0.165 0.000 0.863 70 T HN 0.374 nan 8.240 nan 0.000 0.434 71 M N -0.359 119.066 119.600 -0.292 0.000 2.279 71 M HA -0.070 4.409 4.480 -0.002 0.000 0.264 71 M C 1.828 177.942 176.300 -0.311 0.000 1.062 71 M CA 1.544 56.678 55.300 -0.276 0.000 1.099 71 M CB -0.298 32.125 32.600 -0.295 0.000 1.394 71 M HN 0.143 nan 8.290 nan 0.000 0.426 72 M N 1.202 120.537 119.600 -0.442 0.000 2.115 72 M HA 0.090 4.569 4.480 -0.002 0.000 0.261 72 M C 2.160 178.325 176.300 -0.224 0.000 1.079 72 M CA 1.519 56.591 55.300 -0.381 0.000 1.143 72 M CB -1.701 30.516 32.600 -0.637 0.000 1.332 72 M HN 0.420 nan 8.290 nan 0.000 0.421 73 A N 1.868 124.513 122.820 -0.292 0.000 2.121 73 A HA 0.023 4.342 4.320 -0.002 0.000 0.204 73 A C -0.232 177.304 177.584 -0.080 0.000 1.365 73 A CA 0.477 52.428 52.037 -0.143 0.000 1.070 73 A CB -1.221 17.678 19.000 -0.169 0.000 0.756 73 A HN 0.516 nan 8.150 nan 0.000 0.521 74 R N -2.414 118.040 120.500 -0.077 0.000 4.828 74 R HA 0.149 4.488 4.340 -0.002 0.000 0.253 74 R C -0.770 175.499 176.300 -0.050 0.000 1.005 74 R CA -0.517 55.552 56.100 -0.053 0.000 1.405 74 R CB -1.289 28.976 30.300 -0.058 0.000 1.224 74 R HN 0.130 nan 8.270 nan 0.000 0.617 75 K N 2.466 122.850 120.400 -0.027 0.000 2.459 75 K HA 0.177 4.496 4.320 -0.002 0.000 0.193 75 K C 0.012 176.600 176.600 -0.020 0.000 1.030 75 K CA -0.022 56.254 56.287 -0.019 0.000 1.026 75 K CB 0.038 32.538 32.500 -0.001 0.000 0.809 75 K HN 0.404 nan 8.250 nan 0.000 0.504 76 M N 1.278 120.863 119.600 -0.024 0.000 2.140 76 M HA -0.227 4.251 4.480 -0.002 0.000 0.196 76 M C -0.878 175.414 176.300 -0.013 0.000 0.275 76 M CA 1.525 56.813 55.300 -0.021 0.000 0.375 76 M CB -1.947 30.636 32.600 -0.029 0.000 1.075 76 M HN 0.212 nan 8.290 nan 0.000 0.944 77 K N -1.871 118.525 120.400 -0.007 0.000 2.578 77 K HA 0.332 4.651 4.320 -0.002 0.000 0.263 77 K C 0.421 177.024 176.600 0.005 0.000 0.973 77 K CA 0.419 56.706 56.287 -0.001 0.000 0.909 77 K CB 0.774 33.275 32.500 0.001 0.000 1.326 77 K HN 0.141 nan 8.250 nan 0.000 0.440 78 D N 1.685 122.088 120.400 0.005 0.000 2.234 78 D HA 0.019 4.658 4.640 -0.002 0.000 0.205 78 D C 0.772 177.081 176.300 0.015 0.000 0.962 78 D CA 1.893 55.898 54.000 0.009 0.000 0.855 78 D CB 0.102 40.906 40.800 0.006 0.000 0.951 78 D HN 0.661 nan 8.370 nan 0.000 0.500 79 T N -1.140 113.422 114.554 0.013 0.000 2.902 79 T HA 0.469 4.817 4.350 -0.002 0.000 0.283 79 T C 0.594 175.306 174.700 0.020 0.000 1.009 79 T CA 0.407 62.517 62.100 0.017 0.000 1.051 79 T CB 1.226 70.102 68.868 0.012 0.000 0.999 79 T HN 0.066 nan 8.240 nan 0.000 0.474 80 D N 0.660 121.076 120.400 0.027 0.000 3.077 80 D HA -0.149 4.490 4.640 -0.002 0.000 0.212 80 D C 1.249 177.573 176.300 0.040 0.000 1.125 80 D CA 1.729 55.747 54.000 0.031 0.000 0.970 80 D CB -1.264 39.549 40.800 0.021 0.000 1.110 80 D HN 0.430 nan 8.370 nan 0.000 0.419 81 S N -0.859 114.867 115.700 0.043 0.000 2.492 81 S HA 0.074 4.543 4.470 -0.002 0.000 0.218 81 S C 1.524 176.172 174.600 0.080 0.000 1.016 81 S CA 0.509 58.739 58.200 0.051 0.000 0.916 81 S CB 0.399 63.620 63.200 0.035 0.000 0.791 81 S HN 0.365 nan 8.310 nan 0.000 0.513 82 E N 1.042 121.294 120.200 0.086 0.000 2.299 82 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 82 E C 1.682 178.369 176.600 0.144 0.000 0.998 82 E CA 0.317 56.796 56.400 0.131 0.000 0.851 82 E CB 0.122 29.896 29.700 0.124 0.000 0.795 82 E HN 0.336 nan 8.360 nan 0.000 0.492 83 E N 0.464 120.723 120.200 0.099 0.000 2.347 83 E HA -0.152 4.197 4.350 -0.002 0.000 0.196 83 E C 1.207 177.870 176.600 0.104 0.000 1.008 83 E CA 0.693 57.145 56.400 0.086 0.000 0.852 83 E CB 0.292 30.026 29.700 0.056 0.000 0.783 83 E HN 0.345 nan 8.360 nan 0.000 0.505 84 E N -0.384 119.888 120.200 0.119 0.000 2.201 84 E HA 0.062 4.411 4.350 -0.002 0.000 0.193 84 E C 2.095 178.816 176.600 0.202 0.000 0.957 84 E CA 0.028 56.508 56.400 0.134 0.000 0.858 84 E CB 0.284 30.048 29.700 0.107 0.000 0.816 84 E HN 0.195 nan 8.360 nan 0.000 0.475 85 I N 1.070 121.779 120.570 0.231 0.000 2.394 85 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 85 I C 2.955 179.327 176.117 0.424 0.000 1.136 85 I CA 1.057 62.567 61.300 0.350 0.000 1.425 85 I CB -0.426 37.737 38.000 0.272 0.000 1.079 85 I HN 0.065 nan 8.210 nan 0.000 0.425 86 R N 0.761 121.473 120.500 0.352 0.000 2.075 86 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 86 R C 1.980 178.438 176.300 0.262 0.000 1.126 86 R CA 1.457 57.765 56.100 0.347 0.000 0.963 86 R CB -1.136 29.267 30.300 0.171 0.000 0.858 86 R HN 0.344 nan 8.270 nan 0.000 0.435 87 E N 0.245 120.562 120.200 0.194 0.000 2.072 87 E HA 0.003 4.351 4.350 -0.002 0.000 0.190 87 E C 2.486 179.177 176.600 0.151 0.000 0.982 87 E CA 1.260 57.743 56.400 0.138 0.000 0.803 87 E CB -0.554 29.208 29.700 0.103 0.000 0.755 87 E HN 0.589 nan 8.360 nan 0.000 0.453 88 A N 1.129 124.086 122.820 0.228 0.000 1.892 88 A HA -0.222 4.096 4.320 -0.002 0.000 0.218 88 A C 2.120 179.838 177.584 0.224 0.000 1.188 88 A CA 1.621 53.834 52.037 0.294 0.000 0.631 88 A CB -0.985 18.318 19.000 0.506 0.000 0.822 88 A HN 0.302 nan 8.150 nan 0.000 0.447 89 F N 0.495 120.364 119.950 -0.136 0.000 2.171 89 F HA -0.165 4.360 4.527 -0.003 0.000 0.300 89 F C 2.347 178.079 175.800 -0.113 0.000 1.090 89 F CA 1.732 59.437 58.000 -0.493 0.000 1.293 89 F CB -0.031 38.669 39.000 -0.500 0.000 1.013 89 F HN 0.060 nan 8.300 nan 0.000 0.486 90 R N 0.116 120.638 120.500 0.037 0.000 2.148 90 R HA -0.062 4.277 4.340 -0.002 0.000 0.227 90 R C 2.268 178.503 176.300 -0.108 0.000 1.103 90 R CA 1.168 57.249 56.100 -0.032 0.000 0.983 90 R CB -1.293 29.035 30.300 0.046 0.000 0.874 90 R HN 0.299 nan 8.270 nan 0.000 0.451 91 V N 0.424 120.266 119.914 -0.120 0.000 2.427 91 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 91 V C 1.916 177.822 176.094 -0.313 0.000 1.051 91 V CA 1.580 63.744 62.300 -0.226 0.000 1.048 91 V CB -0.506 31.120 31.823 -0.328 0.000 0.666 91 V HN 0.068 nan 8.190 nan 0.000 0.456 92 F N -0.232 119.594 119.950 -0.206 0.000 2.219 92 F HA 0.084 4.610 4.527 -0.002 0.000 0.294 92 F C 1.340 176.984 175.800 -0.261 0.000 1.086 92 F CA 0.740 58.615 58.000 -0.209 0.000 1.330 92 F CB -0.172 38.678 39.000 -0.251 0.000 1.047 92 F HN 0.087 nan 8.300 nan 0.000 0.495 93 D N 1.048 121.286 120.400 -0.270 0.000 2.489 93 D HA 0.006 4.645 4.640 -0.002 0.000 0.237 93 D C 1.263 177.493 176.300 -0.116 0.000 1.212 93 D CA 0.210 54.053 54.000 -0.260 0.000 1.058 93 D CB 0.135 40.672 40.800 -0.438 0.000 1.098 93 D HN -0.155 nan 8.370 nan 0.000 0.509 94 K N 1.390 121.756 120.400 -0.056 0.000 2.281 94 K HA -0.123 4.196 4.320 -0.002 0.000 0.203 94 K C 0.370 176.947 176.600 -0.038 0.000 1.046 94 K CA 0.861 57.123 56.287 -0.041 0.000 0.938 94 K CB 0.049 32.523 32.500 -0.044 0.000 0.737 94 K HN 0.532 nan 8.250 nan 0.000 0.458 95 D N -1.394 118.989 120.400 -0.029 0.000 2.772 95 D HA 0.126 4.765 4.640 -0.002 0.000 0.272 95 D C 0.634 176.936 176.300 0.004 0.000 1.314 95 D CA -0.376 53.617 54.000 -0.011 0.000 0.835 95 D CB -0.425 40.374 40.800 -0.003 0.000 1.080 95 D HN 0.028 nan 8.370 nan 0.000 0.482 96 G N 2.342 111.138 108.800 -0.006 0.000 2.425 96 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.298 96 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.298 96 G C 0.976 175.901 174.900 0.042 0.000 0.837 96 G CA 0.964 46.074 45.100 0.016 0.000 0.961 96 G HN 0.627 nan 8.290 nan 0.000 0.496 97 N N -0.253 118.483 118.700 0.060 0.000 2.412 97 N HA 0.185 4.924 4.740 -0.002 0.000 0.184 97 N C 1.713 177.295 175.510 0.119 0.000 1.101 97 N CA 1.130 54.240 53.050 0.099 0.000 0.881 97 N CB -0.051 38.512 38.487 0.126 0.000 0.969 97 N HN 1.241 nan 8.380 nan 0.000 0.459 98 G N -0.535 108.333 108.800 0.113 0.000 2.217 98 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.246 98 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.246 98 G C -0.548 174.373 174.900 0.035 0.000 0.990 98 G CA 0.264 45.410 45.100 0.077 0.000 0.627 98 G HN 0.411 nan 8.290 nan 0.000 0.522 99 Y N 0.337 120.771 120.300 0.222 0.000 2.341 99 Y HA 0.688 5.237 4.550 -0.002 0.000 0.338 99 Y C 0.671 176.618 175.900 0.078 0.000 0.965 99 Y CA -1.101 57.114 58.100 0.192 0.000 1.108 99 Y CB 1.342 39.873 38.460 0.117 0.000 1.180 99 Y HN 0.123 nan 8.280 nan 0.000 0.458 100 I N 3.782 124.482 120.570 0.217 0.000 2.325 100 I HA 0.260 4.428 4.170 -0.002 0.000 0.291 100 I C 0.218 176.397 176.117 0.104 0.000 1.019 100 I CA -0.270 61.062 61.300 0.054 0.000 1.302 100 I CB 0.846 38.820 38.000 -0.043 0.000 1.401 100 I HN 0.637 nan 8.210 nan 0.000 0.485 101 S N 4.738 120.482 115.700 0.074 0.000 2.713 101 S HA 0.555 5.024 4.470 -0.002 0.000 0.283 101 S C 1.048 175.681 174.600 0.054 0.000 1.161 101 S CA -0.280 57.957 58.200 0.062 0.000 0.999 101 S CB 1.836 65.064 63.200 0.047 0.000 1.039 101 S HN 0.677 nan 8.310 nan 0.000 0.548 102 A N 0.745 123.591 122.820 0.043 0.000 2.019 102 A HA 0.200 4.519 4.320 -0.002 0.000 0.219 102 A C 2.192 179.808 177.584 0.054 0.000 1.164 102 A CA 1.622 53.683 52.037 0.041 0.000 0.644 102 A CB -1.457 17.560 19.000 0.029 0.000 0.805 102 A HN 1.277 nan 8.150 nan 0.000 0.449 103 A N -0.329 122.522 122.820 0.052 0.000 1.975 103 A HA -0.010 4.309 4.320 -0.002 0.000 0.215 103 A C 1.860 179.505 177.584 0.100 0.000 1.170 103 A CA 1.202 53.276 52.037 0.061 0.000 0.656 103 A CB -0.286 18.732 19.000 0.031 0.000 0.821 103 A HN 0.597 nan 8.150 nan 0.000 0.449 104 E N -0.581 119.678 120.200 0.099 0.000 2.107 104 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 104 E C 1.888 178.636 176.600 0.246 0.000 0.982 104 E CA 0.973 57.464 56.400 0.151 0.000 0.809 104 E CB -0.176 29.586 29.700 0.103 0.000 0.756 104 E HN 0.511 nan 8.360 nan 0.000 0.459 105 L N 1.293 122.636 121.223 0.201 0.000 2.027 105 L HA -0.121 4.218 4.340 -0.002 0.000 0.206 105 L C 2.438 179.428 176.870 0.200 0.000 1.074 105 L CA 1.611 56.591 54.840 0.234 0.000 0.745 105 L CB -0.155 41.949 42.059 0.074 0.000 0.898 105 L HN -0.092 nan 8.230 nan 0.000 0.433 106 R N -1.470 119.112 120.500 0.138 0.000 2.096 106 R HA -0.226 4.113 4.340 -0.002 0.000 0.235 106 R C 2.513 178.881 176.300 0.112 0.000 1.127 106 R CA 1.589 57.752 56.100 0.104 0.000 0.968 106 R CB -0.560 29.789 30.300 0.082 0.000 0.861 106 R HN 0.654 nan 8.270 nan 0.000 0.440 107 H N -0.141 118.960 119.070 0.051 0.000 2.353 107 H HA -0.076 4.479 4.556 -0.002 0.000 0.300 107 H C 1.824 177.161 175.328 0.015 0.000 1.090 107 H CA 1.821 57.885 56.048 0.026 0.000 1.327 107 H CB 0.167 29.939 29.762 0.016 0.000 1.383 107 H HN 0.075 nan 8.280 nan 0.000 0.508 108 V N 1.263 121.106 119.914 -0.117 0.000 2.323 108 V HA -0.237 3.882 4.120 -0.002 0.000 0.244 108 V C 2.809 178.824 176.094 -0.132 0.000 1.041 108 V CA 1.452 63.620 62.300 -0.220 0.000 1.025 108 V CB -0.475 31.252 31.823 -0.160 0.000 0.656 108 V HN 0.345 nan 8.190 nan 0.000 0.451 109 M N -0.243 119.372 119.600 0.025 0.000 2.144 109 M HA -0.170 4.309 4.480 -0.002 0.000 0.260 109 M C 2.185 178.461 176.300 -0.041 0.000 1.067 109 M CA 1.943 57.262 55.300 0.031 0.000 1.095 109 M CB -1.691 30.956 32.600 0.079 0.000 1.365 109 M HN 0.383 nan 8.290 nan 0.000 0.406 110 T N 0.300 114.815 114.554 -0.064 0.000 2.668 110 T HA -0.121 4.228 4.350 -0.002 0.000 0.262 110 T C 1.533 176.165 174.700 -0.113 0.000 1.045 110 T CA 1.701 63.757 62.100 -0.074 0.000 1.152 110 T CB -0.446 68.388 68.868 -0.058 0.000 0.864 110 T HN 0.493 nan 8.240 nan 0.000 0.419 111 N N 0.750 119.338 118.700 -0.186 0.000 2.405 111 N HA -0.055 4.684 4.740 -0.002 0.000 0.189 111 N C 0.820 176.242 175.510 -0.146 0.000 1.021 111 N CA 0.538 53.480 53.050 -0.181 0.000 0.891 111 N CB -0.257 38.074 38.487 -0.260 0.000 0.955 111 N HN 0.345 nan 8.380 nan 0.000 0.443 112 L N 0.120 121.258 121.223 -0.142 0.000 2.783 112 L HA 0.233 4.572 4.340 -0.002 0.000 0.236 112 L C 0.783 177.582 176.870 -0.117 0.000 1.225 112 L CA -0.460 54.293 54.840 -0.145 0.000 1.026 112 L CB -0.354 41.610 42.059 -0.157 0.000 1.314 112 L HN 0.070 nan 8.230 nan 0.000 0.489 113 G N 1.333 110.079 108.800 -0.090 0.000 2.386 113 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.295 113 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.295 113 G C 0.082 174.949 174.900 -0.055 0.000 0.979 113 G CA 0.821 45.880 45.100 -0.067 0.000 1.193 113 G HN 0.620 nan 8.290 nan 0.000 0.508 114 E N 0.348 120.521 120.200 -0.044 0.000 3.079 114 E HA 0.533 4.882 4.350 -0.002 0.000 0.329 114 E C 0.028 176.621 176.600 -0.011 0.000 1.166 114 E CA 0.133 56.518 56.400 -0.025 0.000 0.876 114 E CB 0.213 29.899 29.700 -0.024 0.000 1.479 114 E HN 0.853 nan 8.360 nan 0.000 0.384 115 K N 2.011 122.405 120.400 -0.009 0.000 2.416 115 K HA 0.447 4.766 4.320 -0.002 0.000 0.283 115 K C -0.101 176.503 176.600 0.006 0.000 1.037 115 K CA -0.160 56.126 56.287 -0.001 0.000 0.995 115 K CB 0.297 32.796 32.500 -0.002 0.000 0.938 115 K HN 0.485 nan 8.250 nan 0.000 0.475 116 L N 2.273 123.504 121.223 0.013 0.000 2.635 116 L HA 0.460 4.799 4.340 -0.002 0.000 0.250 116 L C 0.513 177.391 176.870 0.013 0.000 1.117 116 L CA -0.968 53.882 54.840 0.016 0.000 0.834 116 L CB 1.479 43.552 42.059 0.022 0.000 1.544 116 L HN 0.769 nan 8.230 nan 0.000 0.511 117 T N -4.973 109.588 114.554 0.013 0.000 2.932 117 T HA 0.272 4.621 4.350 -0.002 0.000 0.289 117 T C 0.204 174.911 174.700 0.012 0.000 1.039 117 T CA -0.767 61.339 62.100 0.011 0.000 1.024 117 T CB 1.682 70.555 68.868 0.008 0.000 1.090 117 T HN 0.410 nan 8.240 nan 0.000 0.496 118 D N 0.678 121.085 120.400 0.011 0.000 2.116 118 D HA -0.120 4.519 4.640 -0.002 0.000 0.193 118 D C 1.982 178.288 176.300 0.009 0.000 0.998 118 D CA 1.304 55.311 54.000 0.011 0.000 0.836 118 D CB -0.018 40.788 40.800 0.009 0.000 0.951 118 D HN 0.646 nan 8.370 nan 0.000 0.449 119 E N 0.766 120.970 120.200 0.007 0.000 2.110 119 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 119 E C 2.046 178.649 176.600 0.005 0.000 0.988 119 E CA 0.652 57.055 56.400 0.005 0.000 0.804 119 E CB -0.283 29.419 29.700 0.004 0.000 0.745 119 E HN 0.507 nan 8.360 nan 0.000 0.458 120 E N 0.319 120.523 120.200 0.007 0.000 2.047 120 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 120 E C 2.144 178.748 176.600 0.007 0.000 0.987 120 E CA 0.889 57.293 56.400 0.006 0.000 0.799 120 E CB 0.167 29.873 29.700 0.009 0.000 0.752 120 E HN -0.007 nan 8.360 nan 0.000 0.449 121 V N 1.513 121.434 119.914 0.012 0.000 2.626 121 V HA -0.203 3.916 4.120 -0.002 0.000 0.252 121 V C 1.899 177.999 176.094 0.011 0.000 1.067 121 V CA 1.736 64.045 62.300 0.015 0.000 1.081 121 V CB -0.338 31.499 31.823 0.022 0.000 0.686 121 V HN 0.268 nan 8.190 nan 0.000 0.468 122 D N 0.385 120.790 120.400 0.009 0.000 2.224 122 D HA -0.082 4.557 4.640 -0.002 0.000 0.205 122 D C 2.209 178.511 176.300 0.003 0.000 0.965 122 D CA 1.400 55.404 54.000 0.007 0.000 0.852 122 D CB 0.305 41.109 40.800 0.006 0.000 0.947 122 D HN 0.567 nan 8.370 nan 0.000 0.494 123 E N -0.149 120.052 120.200 0.001 0.000 2.190 123 E HA 0.063 4.412 4.350 -0.002 0.000 0.191 123 E C 2.108 178.703 176.600 -0.009 0.000 0.978 123 E CA 0.554 56.952 56.400 -0.004 0.000 0.839 123 E CB -0.629 29.069 29.700 -0.005 0.000 0.787 123 E HN 0.302 nan 8.360 nan 0.000 0.473 124 M N -0.117 119.477 119.600 -0.009 0.000 2.175 124 M HA 0.005 4.484 4.480 -0.002 0.000 0.264 124 M C 2.144 178.434 176.300 -0.017 0.000 1.063 124 M CA 1.140 56.428 55.300 -0.019 0.000 1.119 124 M CB 0.002 32.590 32.600 -0.020 0.000 1.377 124 M HN 0.261 nan 8.290 nan 0.000 0.415 125 I N 0.057 120.624 120.570 -0.005 0.000 2.277 125 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 125 I C 2.503 178.625 176.117 0.009 0.000 1.094 125 I CA 1.393 62.698 61.300 0.007 0.000 1.393 125 I CB -1.165 36.844 38.000 0.016 0.000 1.078 125 I HN 0.375 nan 8.210 nan 0.000 0.417 126 R N 1.410 121.912 120.500 0.005 0.000 2.103 126 R HA -0.206 4.133 4.340 -0.002 0.000 0.242 126 R C 1.977 178.277 176.300 -0.000 0.000 1.142 126 R CA 1.919 58.021 56.100 0.004 0.000 0.960 126 R CB -0.494 29.806 30.300 0.001 0.000 0.858 126 R HN 0.335 nan 8.270 nan 0.000 0.439 127 E N -0.204 119.992 120.200 -0.008 0.000 2.153 127 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 127 E C 1.798 178.387 176.600 -0.018 0.000 0.988 127 E CA 1.213 57.603 56.400 -0.016 0.000 0.811 127 E CB 0.032 29.717 29.700 -0.025 0.000 0.746 127 E HN 0.606 nan 8.360 nan 0.000 0.466 128 A N 0.821 123.633 122.820 -0.013 0.000 1.984 128 A HA -0.054 4.265 4.320 -0.002 0.000 0.214 128 A C 0.987 178.582 177.584 0.018 0.000 1.173 128 A CA 0.035 52.066 52.037 -0.010 0.000 0.673 128 A CB 0.104 19.099 19.000 -0.009 0.000 0.830 128 A HN 0.077 nan 8.150 nan 0.000 0.453 129 D N -0.012 120.405 120.400 0.029 0.000 2.425 129 D HA 0.182 4.821 4.640 -0.002 0.000 0.247 129 D C 0.761 177.079 176.300 0.031 0.000 1.147 129 D CA 0.165 54.192 54.000 0.044 0.000 0.879 129 D CB 0.480 41.303 40.800 0.038 0.000 1.179 129 D HN 0.162 nan 8.370 nan 0.000 0.456 130 I N 2.372 122.966 120.570 0.040 0.000 4.033 130 I HA -0.039 4.130 4.170 -0.002 0.000 0.296 130 I C 1.368 177.504 176.117 0.032 0.000 1.210 130 I CA 0.283 61.600 61.300 0.028 0.000 1.341 130 I CB -0.720 37.294 38.000 0.024 0.000 1.369 130 I HN 0.430 nan 8.210 nan 0.000 0.453 131 D N 1.151 121.580 120.400 0.048 0.000 2.363 131 D HA 0.071 4.710 4.640 -0.002 0.000 0.226 131 D C 1.602 177.919 176.300 0.028 0.000 1.020 131 D CA 0.922 54.949 54.000 0.045 0.000 0.892 131 D CB -0.197 40.645 40.800 0.071 0.000 0.900 131 D HN 0.399 nan 8.370 nan 0.000 0.531 132 G N 1.412 110.226 108.800 0.024 0.000 2.166 132 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.260 132 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.260 132 G C 0.752 175.651 174.900 -0.001 0.000 0.986 132 G CA 0.689 45.795 45.100 0.011 0.000 0.683 132 G HN 0.592 nan 8.290 nan 0.000 0.527 133 D N -0.315 120.081 120.400 -0.006 0.000 2.371 133 D HA 0.310 4.949 4.640 -0.002 0.000 0.221 133 D C 1.924 178.196 176.300 -0.047 0.000 0.986 133 D CA 0.958 54.928 54.000 -0.049 0.000 0.899 133 D CB -0.755 39.977 40.800 -0.113 0.000 0.902 133 D HN 1.613 nan 8.370 nan 0.000 0.530 134 G N -0.590 108.204 108.800 -0.011 0.000 2.159 134 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.256 134 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.256 134 G C -0.025 174.883 174.900 0.013 0.000 0.977 134 G CA 0.335 45.433 45.100 -0.002 0.000 0.652 134 G HN 0.525 nan 8.290 nan 0.000 0.531 135 Q N -1.151 118.668 119.800 0.032 0.000 2.456 135 Q HA 0.634 4.973 4.340 -0.002 0.000 0.283 135 Q C -0.914 175.206 176.000 0.200 0.000 1.084 135 Q CA -1.019 54.842 55.803 0.098 0.000 0.801 135 Q CB 2.995 31.772 28.738 0.065 0.000 1.434 135 Q HN 0.188 nan 8.270 nan 0.000 0.419 136 V N 2.821 122.885 119.914 0.250 0.000 2.311 136 V HA 0.168 4.287 4.120 -0.002 0.000 0.275 136 V C -0.241 176.100 176.094 0.413 0.000 1.022 136 V CA -0.737 61.736 62.300 0.287 0.000 0.830 136 V CB 0.430 32.397 31.823 0.240 0.000 1.012 136 V HN 0.746 nan 8.190 nan 0.000 0.452 137 N N 3.153 122.062 118.700 0.348 0.000 2.434 137 N HA 0.133 4.872 4.740 -0.002 0.000 0.266 137 N C 0.920 176.446 175.510 0.026 0.000 1.223 137 N CA -0.603 52.525 53.050 0.130 0.000 0.972 137 N CB 0.529 38.937 38.487 -0.132 0.000 1.207 137 N HN 0.447 nan 8.380 nan 0.000 0.525 138 Y N -0.407 119.568 120.300 -0.541 0.000 2.139 138 Y HA -0.284 4.266 4.550 -0.001 0.000 0.282 138 Y C 1.844 177.564 175.900 -0.300 0.000 1.179 138 Y CA 2.072 59.596 58.100 -0.959 0.000 1.161 138 Y CB -0.115 37.767 38.460 -0.962 0.000 0.970 138 Y HN 0.669 nan 8.280 nan 0.000 0.511 139 E N 0.049 120.170 120.200 -0.132 0.000 2.005 139 E HA -0.273 4.076 4.350 -0.002 0.000 0.198 139 E C 2.086 178.629 176.600 -0.095 0.000 1.010 139 E CA 1.923 58.268 56.400 -0.091 0.000 0.825 139 E CB -0.271 29.425 29.700 -0.006 0.000 0.769 139 E HN 0.644 nan 8.360 nan 0.000 0.456 140 E N 0.068 120.262 120.200 -0.011 0.000 2.114 140 E HA -0.229 4.120 4.350 -0.002 0.000 0.199 140 E C 1.917 178.514 176.600 -0.005 0.000 1.008 140 E CA 1.230 57.639 56.400 0.015 0.000 0.810 140 E CB -0.319 29.429 29.700 0.081 0.000 0.739 140 E HN 0.197 nan 8.360 nan 0.000 0.456 141 F N 1.230 121.104 119.950 -0.127 0.000 2.069 141 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 141 F C 2.184 177.859 175.800 -0.209 0.000 1.113 141 F CA 1.299 59.227 58.000 -0.120 0.000 1.214 141 F CB -0.328 38.656 39.000 -0.027 0.000 0.978 141 F HN -0.193 nan 8.300 nan 0.000 0.474 142 V N 0.098 119.864 119.914 -0.246 0.000 2.255 142 V HA -0.374 3.745 4.120 -0.002 0.000 0.247 142 V C 2.373 178.330 176.094 -0.228 0.000 1.051 142 V CA 2.352 64.476 62.300 -0.293 0.000 1.018 142 V CB -0.895 30.725 31.823 -0.339 0.000 0.641 142 V HN 0.327 nan 8.190 nan 0.000 0.445 143 Q N -0.512 119.185 119.800 -0.172 0.000 2.135 143 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 143 Q C 2.131 178.043 176.000 -0.146 0.000 0.981 143 Q CA 2.431 58.159 55.803 -0.125 0.000 0.856 143 Q CB -0.539 28.149 28.738 -0.084 0.000 0.902 143 Q HN 0.792 nan 8.270 nan 0.000 0.425 144 M N -1.555 117.929 119.600 -0.194 0.000 2.279 144 M HA -0.123 4.356 4.480 -0.002 0.000 0.264 144 M C 1.220 177.375 176.300 -0.241 0.000 1.062 144 M CA 1.570 56.745 55.300 -0.208 0.000 1.099 144 M CB -0.091 32.362 32.600 -0.245 0.000 1.394 144 M HN 0.090 nan 8.290 nan 0.000 0.426 145 M N 0.813 120.233 119.600 -0.301 0.000 2.134 145 M HA 0.186 4.665 4.480 -0.002 0.000 0.262 145 M C 0.586 176.807 176.300 -0.132 0.000 1.076 145 M CA 1.494 56.648 55.300 -0.243 0.000 1.143 145 M CB -1.269 31.172 32.600 -0.266 0.000 1.346 145 M HN 0.569 nan 8.290 nan 0.000 0.421 146 T N 0.000 114.487 114.554 -0.112 0.000 3.816 146 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 146 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 146 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658