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 1cfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNA PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.202 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.392 0.000 1.302 2 R N 5.496 126.016 120.500 0.033 0.000 2.393 2 R HA 0.797 5.137 4.340 0.000 0.000 0.315 2 R C -1.292 175.079 176.300 0.118 0.000 0.952 2 R CA -0.664 55.492 56.100 0.093 0.000 0.842 2 R CB 1.635 31.968 30.300 0.055 0.000 1.163 2 R HN 0.704 nan 8.270 nan 0.000 0.450 3 I N 3.807 124.464 120.570 0.146 0.000 2.498 3 I HA 0.337 4.507 4.170 0.000 0.000 0.290 3 I C -1.067 175.075 176.117 0.041 0.000 1.032 3 I CA -1.149 60.211 61.300 0.101 0.000 1.073 3 I CB 2.228 40.296 38.000 0.114 0.000 1.251 3 I HN 0.298 nan 8.210 nan 0.000 0.426 4 L N 7.657 128.886 121.223 0.010 0.000 2.356 4 L HA 0.582 4.922 4.340 0.000 0.000 0.277 4 L C -1.046 175.799 176.870 -0.041 0.000 0.996 4 L CA -0.461 54.373 54.840 -0.010 0.000 0.822 4 L CB 1.900 43.959 42.059 -0.000 0.000 1.256 4 L HN 0.299 nan 8.230 nan 0.000 0.413 5 V N 6.680 126.567 119.914 -0.045 0.000 2.304 5 V HA 0.351 4.471 4.120 0.000 0.000 0.269 5 V C -0.010 176.067 176.094 -0.028 0.000 1.036 5 V CA -0.414 61.853 62.300 -0.055 0.000 0.840 5 V CB 1.107 32.891 31.823 -0.065 0.000 1.036 5 V HN 0.614 nan 8.190 nan 0.000 0.466 6 L N 4.758 125.972 121.223 -0.014 0.000 2.265 6 L HA 0.692 5.032 4.340 0.000 0.000 0.289 6 L C 0.708 177.584 176.870 0.011 0.000 1.033 6 L CA -0.202 54.639 54.840 0.002 0.000 0.814 6 L CB 1.151 43.222 42.059 0.019 0.000 1.203 6 L HN 0.730 nan 8.230 nan 0.000 0.423 7 G N 4.409 113.209 108.800 0.001 0.000 2.322 7 G HA2 0.533 4.493 3.960 0.000 0.000 0.309 7 G HA3 0.533 4.493 3.960 0.000 0.000 0.309 7 G C -0.672 174.225 174.900 -0.006 0.000 1.121 7 G CA -0.305 44.797 45.100 0.003 0.000 0.886 7 G HN 0.493 nan 8.290 nan 0.000 0.447 8 V N 0.417 120.333 119.914 0.003 0.000 3.001 8 V HA 1.072 5.192 4.120 0.000 0.000 0.314 8 V C 0.483 176.521 176.094 -0.093 0.000 1.099 8 V CA -0.169 62.103 62.300 -0.045 0.000 0.989 8 V CB 1.287 33.121 31.823 0.018 0.000 1.040 8 V HN 2.016 nan 8.190 nan 0.000 0.434 9 G N 1.222 109.856 108.800 -0.277 0.000 2.346 9 G HA2 0.225 4.185 3.960 0.000 0.000 0.294 9 G HA3 0.225 4.185 3.960 0.000 0.000 0.294 9 G C -1.874 172.895 174.900 -0.219 0.000 1.294 9 G CA -0.259 44.696 45.100 -0.242 0.000 0.962 9 G HN 1.250 nan 8.290 nan 0.000 0.508 10 N N 0.138 118.761 118.700 -0.129 0.000 2.461 10 N HA 0.398 5.138 4.740 0.000 0.000 0.284 10 N C 1.264 176.740 175.510 -0.057 0.000 1.049 10 N CA -0.911 52.082 53.050 -0.095 0.000 0.889 10 N CB 1.313 39.750 38.487 -0.082 0.000 1.365 10 N HN 0.326 nan 8.380 nan 0.000 0.499 11 I N 3.111 123.647 120.570 -0.057 0.000 2.454 11 I HA -0.155 4.016 4.170 0.000 0.000 0.254 11 I C 1.728 177.813 176.117 -0.053 0.000 1.156 11 I CA 0.898 62.167 61.300 -0.052 0.000 1.433 11 I CB -0.408 37.559 38.000 -0.054 0.000 1.082 11 I HN 0.602 nan 8.210 nan 0.000 0.432 12 L N -0.190 121.007 121.223 -0.044 0.000 2.478 12 L HA -0.028 4.312 4.340 0.000 0.000 0.223 12 L C 1.152 178.016 176.870 -0.009 0.000 1.140 12 L CA 0.460 55.280 54.840 -0.034 0.000 0.842 12 L CB -0.212 41.832 42.059 -0.024 0.000 0.953 12 L HN 0.120 nan 8.230 nan 0.000 0.452 13 L N -0.088 121.133 121.223 -0.003 0.000 3.048 13 L HA 0.226 4.566 4.340 0.000 0.000 0.234 13 L C 0.735 177.630 176.870 0.041 0.000 1.318 13 L CA -0.337 54.517 54.840 0.024 0.000 1.109 13 L CB -0.371 41.700 42.059 0.019 0.000 1.480 13 L HN 0.216 nan 8.230 nan 0.000 0.495 14 T N -0.781 113.809 114.554 0.059 0.000 13.879 14 T HA -0.353 3.997 4.350 0.000 0.000 0.418 14 T C 0.907 175.637 174.700 0.051 0.000 1.442 14 T CA 1.761 63.917 62.100 0.092 0.000 2.336 14 T CB -0.544 68.406 68.868 0.137 0.000 2.768 14 T HN 0.447 nan 8.240 nan 0.000 0.395 15 D N 1.485 121.916 120.400 0.052 0.000 2.378 15 D HA 0.061 4.701 4.640 0.000 0.000 0.222 15 D C 1.866 178.187 176.300 0.035 0.000 0.980 15 D CA 0.951 54.975 54.000 0.040 0.000 0.907 15 D CB -0.346 40.479 40.800 0.041 0.000 0.899 15 D HN 0.571 nan 8.370 nan 0.000 0.527 16 E N 0.569 120.789 120.200 0.033 0.000 2.511 16 E HA 0.031 4.381 4.350 0.000 0.000 0.196 16 E C 1.545 178.149 176.600 0.008 0.000 1.066 16 E CA 0.256 56.675 56.400 0.031 0.000 0.871 16 E CB -0.177 29.542 29.700 0.032 0.000 0.863 16 E HN 0.130 nan 8.360 nan 0.000 0.520 17 A N 0.088 122.908 122.820 0.000 0.000 2.169 17 A HA 0.030 4.351 4.320 0.000 0.000 0.212 17 A C 1.932 179.514 177.584 -0.002 0.000 1.153 17 A CA 0.481 52.510 52.037 -0.014 0.000 0.756 17 A CB -0.472 18.517 19.000 -0.019 0.000 0.813 17 A HN 0.371 nan 8.150 nan 0.000 0.471 18 I N 0.670 121.248 120.570 0.013 0.000 2.194 18 I HA -0.217 3.953 4.170 0.000 0.000 0.246 18 I C 2.264 178.392 176.117 0.018 0.000 1.093 18 I CA 1.690 63.001 61.300 0.019 0.000 1.355 18 I CB -0.725 37.292 38.000 0.029 0.000 1.046 18 I HN 0.235 nan 8.210 nan 0.000 0.413 19 G N -0.622 108.192 108.800 0.023 0.000 2.418 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 19 G C 1.667 176.570 174.900 0.006 0.000 1.158 19 G CA 1.122 46.236 45.100 0.024 0.000 0.771 19 G HN 0.381 nan 8.290 nan 0.000 0.545 20 V N 0.846 120.755 119.914 -0.008 0.000 2.379 20 V HA -0.072 4.048 4.120 0.000 0.000 0.245 20 V C 2.906 178.993 176.094 -0.010 0.000 1.044 20 V CA 1.406 63.695 62.300 -0.017 0.000 1.036 20 V CB -0.332 31.472 31.823 -0.032 0.000 0.664 20 V HN 0.256 nan 8.190 nan 0.000 0.453 21 R N -0.162 120.334 120.500 -0.006 0.000 2.115 21 R HA 0.012 4.352 4.340 0.000 0.000 0.230 21 R C 2.153 178.457 176.300 0.006 0.000 1.111 21 R CA 1.240 57.339 56.100 -0.002 0.000 0.976 21 R CB -0.624 29.675 30.300 -0.000 0.000 0.870 21 R HN 0.445 nan 8.270 nan 0.000 0.445 22 I N 0.286 120.861 120.570 0.009 0.000 2.142 22 I HA -0.240 3.930 4.170 0.000 0.000 0.240 22 I C 2.341 178.465 176.117 0.011 0.000 1.078 22 I CA 1.143 62.450 61.300 0.012 0.000 1.343 22 I CB -0.242 37.764 38.000 0.010 0.000 1.046 22 I HN -0.116 nan 8.210 nan 0.000 0.405 23 V N 0.517 120.433 119.914 0.004 0.000 2.515 23 V HA -0.228 3.892 4.120 0.000 0.000 0.250 23 V C 2.265 178.363 176.094 0.006 0.000 1.058 23 V CA 1.697 63.997 62.300 -0.000 0.000 1.064 23 V CB -0.514 31.305 31.823 -0.007 0.000 0.675 23 V HN 0.420 nan 8.190 nan 0.000 0.461 24 E N 0.159 120.362 120.200 0.005 0.000 2.072 24 E HA -0.145 4.206 4.350 0.000 0.000 0.191 24 E C 2.353 178.963 176.600 0.018 0.000 0.985 24 E CA 1.215 57.619 56.400 0.006 0.000 0.801 24 E CB -0.312 29.387 29.700 -0.002 0.000 0.750 24 E HN 0.594 nan 8.360 nan 0.000 0.452 25 A N 1.653 124.490 122.820 0.027 0.000 1.902 25 A HA -0.175 4.145 4.320 0.000 0.000 0.217 25 A C 2.176 179.815 177.584 0.093 0.000 1.181 25 A CA 0.894 52.959 52.037 0.047 0.000 0.623 25 A CB -0.705 18.324 19.000 0.049 0.000 0.818 25 A HN 0.231 nan 8.150 nan 0.000 0.443 26 L N -0.563 120.719 121.223 0.098 0.000 1.990 26 L HA -0.272 4.068 4.340 0.000 0.000 0.213 26 L C 2.642 179.602 176.870 0.151 0.000 1.072 26 L CA 2.649 57.578 54.840 0.147 0.000 0.755 26 L CB -0.512 41.571 42.059 0.040 0.000 0.889 26 L HN 0.677 nan 8.230 nan 0.000 0.432 27 E N -0.719 119.521 120.200 0.067 0.000 2.110 27 E HA -0.317 4.033 4.350 0.000 0.000 0.193 27 E C 2.151 178.769 176.600 0.030 0.000 0.988 27 E CA 1.529 57.953 56.400 0.040 0.000 0.804 27 E CB -0.056 29.652 29.700 0.014 0.000 0.745 27 E HN 0.545 nan 8.360 nan 0.000 0.458 28 Q N -0.057 119.757 119.800 0.022 0.000 2.245 28 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 28 Q C 1.680 177.655 176.000 -0.042 0.000 0.955 28 Q CA 0.871 56.669 55.803 -0.007 0.000 0.870 28 Q CB 0.209 28.943 28.738 -0.007 0.000 0.945 28 Q HN 0.173 nan 8.270 nan 0.000 0.461 29 R N -1.462 119.010 120.500 -0.047 0.000 2.307 29 R HA 0.187 4.528 4.340 0.000 0.000 0.200 29 R C -0.334 175.658 176.300 -0.514 0.000 0.893 29 R CA 0.051 55.997 56.100 -0.257 0.000 1.042 29 R CB 0.777 30.899 30.300 -0.297 0.000 1.059 29 R HN 0.105 nan 8.270 nan 0.000 0.530 30 Y N -0.229 120.057 120.300 -0.024 0.000 2.536 30 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 30 Y C -0.145 175.735 175.900 -0.033 0.000 1.000 30 Y CA -1.074 57.009 58.100 -0.028 0.000 1.051 30 Y CB 1.686 40.127 38.460 -0.031 0.000 1.259 30 Y HN -0.223 nan 8.280 nan 0.000 0.468 31 I N 3.751 124.392 120.570 0.118 0.000 2.336 31 I HA 0.403 4.573 4.170 0.000 0.000 0.292 31 I C -0.885 175.257 176.117 0.041 0.000 0.991 31 I CA -0.256 61.073 61.300 0.048 0.000 1.227 31 I CB 0.854 38.865 38.000 0.018 0.000 1.366 31 I HN 0.323 nan 8.210 nan 0.000 0.466 32 L N 7.062 128.280 121.223 -0.009 0.000 2.354 32 L HA 0.610 4.950 4.340 0.000 0.000 0.264 32 L C -2.216 174.576 176.870 -0.130 0.000 1.008 32 L CA -1.888 52.908 54.840 -0.072 0.000 0.819 32 L CB 1.716 43.723 42.059 -0.087 0.000 1.339 32 L HN 0.357 nan 8.230 nan 0.000 0.420 33 P HA 0.074 nan 4.420 nan 0.000 0.270 33 P C -0.341 176.775 177.300 -0.308 0.000 1.223 33 P CA -0.235 62.681 63.100 -0.306 0.000 0.785 33 P CB 0.661 31.995 31.700 -0.610 0.000 0.923 34 D N -0.666 119.638 120.400 -0.160 0.000 2.264 34 D HA -0.129 4.511 4.640 0.000 0.000 0.208 34 D C 1.392 177.679 176.300 -0.021 0.000 0.966 34 D CA 1.092 55.057 54.000 -0.058 0.000 0.864 34 D CB -0.483 40.332 40.800 0.024 0.000 0.933 34 D HN 0.577 nan 8.370 nan 0.000 0.499 35 Y N -1.546 118.757 120.300 0.006 0.000 2.529 35 Y HA 0.316 4.866 4.550 0.000 0.000 0.290 35 Y C 0.142 176.043 175.900 0.003 0.000 1.177 35 Y CA -0.334 57.769 58.100 0.005 0.000 1.305 35 Y CB -0.320 38.144 38.460 0.008 0.000 1.047 35 Y HN -0.315 nan 8.280 nan 0.000 0.522 36 V N 3.001 122.794 119.914 -0.201 0.000 2.334 36 V HA 0.165 4.286 4.120 0.000 0.000 0.267 36 V C -0.249 175.807 176.094 -0.064 0.000 1.040 36 V CA -0.890 61.332 62.300 -0.129 0.000 0.866 36 V CB 0.729 32.428 31.823 -0.207 0.000 1.019 36 V HN 0.286 nan 8.190 nan 0.000 0.468 37 E N 4.709 124.898 120.200 -0.018 0.000 2.231 37 E HA 0.563 4.913 4.350 0.000 0.000 0.277 37 E C -0.837 175.748 176.600 -0.024 0.000 0.999 37 E CA -0.531 55.860 56.400 -0.015 0.000 0.827 37 E CB 2.204 31.906 29.700 0.003 0.000 1.101 37 E HN 0.545 nan 8.360 nan 0.000 0.393 38 I N 3.731 124.287 120.570 -0.023 0.000 2.362 38 I HA 0.323 4.493 4.170 0.000 0.000 0.289 38 I C -0.971 175.137 176.117 -0.015 0.000 0.994 38 I CA -0.811 60.476 61.300 -0.022 0.000 1.158 38 I CB 1.057 39.045 38.000 -0.021 0.000 1.315 38 I HN 0.243 nan 8.210 nan 0.000 0.451 39 L N 6.494 127.708 121.223 -0.014 0.000 2.436 39 L HA 0.487 4.827 4.340 0.000 0.000 0.268 39 L C -0.943 175.919 176.870 -0.015 0.000 0.974 39 L CA -0.285 54.547 54.840 -0.012 0.000 0.826 39 L CB 1.979 44.033 42.059 -0.009 0.000 1.291 39 L HN 0.442 nan 8.230 nan 0.000 0.406 40 D N 2.920 123.310 120.400 -0.018 0.000 2.365 40 D HA 0.341 4.981 4.640 0.000 0.000 0.237 40 D C 0.830 177.112 176.300 -0.030 0.000 1.190 40 D CA 0.241 54.226 54.000 -0.025 0.000 0.867 40 D CB 1.602 42.386 40.800 -0.027 0.000 1.050 40 D HN 0.742 nan 8.370 nan 0.000 0.491 41 G N 2.514 111.294 108.800 -0.034 0.000 3.042 41 G HA2 0.346 4.306 3.960 0.000 0.000 0.212 41 G HA3 0.346 4.306 3.960 0.000 0.000 0.212 41 G C 1.018 175.877 174.900 -0.068 0.000 1.166 41 G CA 0.361 45.437 45.100 -0.039 0.000 0.767 41 G HN 0.876 nan 8.290 nan 0.000 0.546 42 G N 0.647 109.393 108.800 -0.089 0.000 2.634 42 G HA2 -0.328 3.632 3.960 0.000 0.000 0.309 42 G HA3 -0.328 3.632 3.960 0.000 0.000 0.309 42 G C 1.118 175.877 174.900 -0.235 0.000 1.265 42 G CA 1.840 46.858 45.100 -0.137 0.000 0.998 42 G HN 1.216 nan 8.290 nan 0.000 0.551 43 T N -1.254 113.170 114.554 -0.216 0.000 3.214 43 T HA 0.723 5.073 4.350 0.000 0.000 0.264 43 T C 0.771 175.419 174.700 -0.086 0.000 1.012 43 T CA 1.138 63.085 62.100 -0.256 0.000 0.901 43 T CB 0.274 69.017 68.868 -0.208 0.000 1.070 43 T HN 1.841 nan 8.240 nan 0.000 0.561 44 A N 0.268 123.049 122.820 -0.065 0.000 2.346 44 A HA 0.800 5.121 4.320 0.000 0.000 0.252 44 A C 1.079 178.659 177.584 -0.006 0.000 1.089 44 A CA -0.032 51.988 52.037 -0.028 0.000 0.797 44 A CB 0.153 19.137 19.000 -0.027 0.000 1.047 44 A HN 0.520 nan 8.150 nan 0.000 0.494 45 G N -1.132 107.666 108.800 -0.004 0.000 2.851 45 G HA2 0.332 4.292 3.960 0.000 0.000 0.208 45 G HA3 0.332 4.292 3.960 0.000 0.000 0.208 45 G C 0.940 175.839 174.900 -0.001 0.000 1.894 45 G CA 0.533 45.631 45.100 -0.003 0.000 0.732 45 G HN 0.560 nan 8.290 nan 0.000 0.802 46 M N 1.911 121.510 119.600 -0.000 0.000 2.446 46 M HA 0.017 4.497 4.480 0.000 0.000 0.263 46 M C 2.255 178.557 176.300 0.004 0.000 1.066 46 M CA 1.260 56.562 55.300 0.003 0.000 1.087 46 M CB -0.204 32.396 32.600 0.000 0.000 1.406 46 M HN 0.510 nan 8.290 nan 0.000 0.459 47 E N -0.956 119.244 120.200 0.000 0.000 2.409 47 E HA -0.152 4.198 4.350 0.000 0.000 0.198 47 E C 1.264 177.865 176.600 0.002 0.000 1.024 47 E CA 0.799 57.199 56.400 0.000 0.000 0.861 47 E CB -0.407 29.290 29.700 -0.004 0.000 0.788 47 E HN 0.383 nan 8.360 nan 0.000 0.521 48 L N 0.562 121.787 121.223 0.003 0.000 2.529 48 L HA 0.086 4.426 4.340 0.000 0.000 0.223 48 L C 2.051 178.927 176.870 0.011 0.000 1.113 48 L CA 0.178 55.020 54.840 0.004 0.000 0.861 48 L CB -0.935 41.125 42.059 0.002 0.000 1.012 48 L HN 0.103 nan 8.230 nan 0.000 0.461 49 L N 0.492 121.724 121.223 0.015 0.000 2.010 49 L HA -0.216 4.124 4.340 0.000 0.000 0.219 49 L C 2.306 179.190 176.870 0.024 0.000 1.077 49 L CA 2.441 57.295 54.840 0.024 0.000 0.773 49 L CB -1.177 40.898 42.059 0.027 0.000 0.892 49 L HN 0.310 nan 8.230 nan 0.000 0.436 50 G N -1.743 107.069 108.800 0.020 0.000 2.408 50 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 50 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 50 G C 1.298 176.208 174.900 0.017 0.000 1.150 50 G CA 0.778 45.890 45.100 0.021 0.000 0.776 50 G HN 0.483 nan 8.290 nan 0.000 0.542 51 D N 0.531 120.939 120.400 0.013 0.000 2.117 51 D HA -0.057 4.583 4.640 0.000 0.000 0.197 51 D C 2.512 178.817 176.300 0.009 0.000 0.987 51 D CA 0.823 54.830 54.000 0.011 0.000 0.829 51 D CB -0.161 40.643 40.800 0.006 0.000 0.961 51 D HN 0.323 nan 8.370 nan 0.000 0.460 52 M N 0.627 120.232 119.600 0.008 0.000 2.492 52 M HA 0.036 4.516 4.480 0.000 0.000 0.262 52 M C 0.980 177.276 176.300 -0.006 0.000 1.090 52 M CA 0.109 55.408 55.300 -0.002 0.000 1.110 52 M CB 0.211 32.809 32.600 -0.003 0.000 1.407 52 M HN -0.162 nan 8.290 nan 0.000 0.470 53 A N 0.872 123.699 122.820 0.011 0.000 2.351 53 A HA 0.250 4.571 4.320 0.000 0.000 0.257 53 A C 0.299 177.894 177.584 0.019 0.000 1.087 53 A CA -0.234 51.814 52.037 0.019 0.000 0.798 53 A CB -0.249 18.771 19.000 0.034 0.000 1.033 53 A HN 0.680 nan 8.150 nan 0.000 0.488 54 N N -0.442 118.272 118.700 0.024 0.000 2.738 54 N HA -0.131 4.609 4.740 0.000 0.000 0.249 54 N C -0.772 174.752 175.510 0.023 0.000 1.047 54 N CA 0.550 53.615 53.050 0.026 0.000 0.707 54 N CB -0.719 37.784 38.487 0.026 0.000 0.937 54 N HN 0.565 nan 8.380 nan 0.000 0.545 55 R N 0.400 120.909 120.500 0.016 0.000 2.514 55 R HA 0.222 4.562 4.340 0.000 0.000 0.301 55 R C 0.516 176.838 176.300 0.037 0.000 0.962 55 R CA -0.638 55.479 56.100 0.028 0.000 0.882 55 R CB 0.936 31.249 30.300 0.022 0.000 1.143 55 R HN 0.134 nan 8.270 nan 0.000 0.452 56 D N 0.350 120.784 120.400 0.056 0.000 2.149 56 D HA -0.095 4.546 4.640 0.000 0.000 0.201 56 D C -0.008 176.348 176.300 0.092 0.000 0.972 56 D CA 1.525 55.558 54.000 0.055 0.000 0.835 56 D CB 0.430 41.261 40.800 0.051 0.000 0.966 56 D HN 0.492 nan 8.370 nan 0.000 0.476 57 H N -0.795 118.279 119.070 0.007 0.000 2.934 57 H HA 0.350 4.906 4.556 0.000 0.000 0.340 57 H C -1.639 173.681 175.328 -0.012 0.000 1.008 57 H CA -0.881 55.166 56.048 -0.001 0.000 1.317 57 H CB 1.572 31.341 29.762 0.013 0.000 1.670 57 H HN -0.122 nan 8.280 nan 0.000 0.516 58 L N 6.917 128.282 121.223 0.237 0.000 2.305 58 L HA 0.514 4.854 4.340 0.000 0.000 0.284 58 L C -1.537 175.345 176.870 0.020 0.000 1.013 58 L CA -0.338 54.534 54.840 0.054 0.000 0.819 58 L CB 0.880 42.935 42.059 -0.006 0.000 1.227 58 L HN 0.568 nan 8.230 nan 0.000 0.417 59 I N 6.520 127.040 120.570 -0.084 0.000 2.389 59 I HA 0.440 4.610 4.170 0.000 0.000 0.288 59 I C -0.628 175.470 176.117 -0.031 0.000 0.999 59 I CA -0.337 60.897 61.300 -0.111 0.000 1.129 59 I CB 1.584 39.444 38.000 -0.233 0.000 1.288 59 I HN 0.521 nan 8.210 nan 0.000 0.444 60 I N 5.358 125.939 120.570 0.018 0.000 2.474 60 I HA 0.655 4.825 4.170 0.000 0.000 0.294 60 I C 0.015 176.172 176.117 0.067 0.000 1.005 60 I CA -0.580 60.762 61.300 0.069 0.000 1.113 60 I CB 2.032 40.136 38.000 0.172 0.000 1.289 60 I HN 0.575 nan 8.210 nan 0.000 0.436 61 A N 4.076 126.934 122.820 0.063 0.000 2.318 61 A HA 0.790 5.110 4.320 0.000 0.000 0.324 61 A C -1.077 176.563 177.584 0.093 0.000 1.170 61 A CA -0.227 51.846 52.037 0.059 0.000 0.810 61 A CB 1.240 20.256 19.000 0.028 0.000 1.198 61 A HN 0.706 nan 8.150 nan 0.000 0.484 62 D N -0.032 120.434 120.400 0.109 0.000 2.671 62 D HA 0.567 5.207 4.640 0.000 0.000 0.273 62 D C -0.625 175.746 176.300 0.117 0.000 1.264 62 D CA 0.299 54.379 54.000 0.135 0.000 0.788 62 D CB 1.685 42.619 40.800 0.222 0.000 1.324 62 D HN 0.787 nan 8.370 nan 0.000 0.424 63 A N 1.299 124.190 122.820 0.119 0.000 2.366 63 A HA 0.581 4.901 4.320 0.000 0.000 0.272 63 A C 0.072 177.719 177.584 0.104 0.000 1.135 63 A CA -0.291 51.803 52.037 0.094 0.000 0.804 63 A CB 0.023 19.073 19.000 0.082 0.000 1.064 63 A HN 0.471 nan 8.150 nan 0.000 0.499 64 I N 3.683 124.301 120.570 0.081 0.000 2.304 64 I HA 0.192 4.362 4.170 0.000 0.000 0.291 64 I C 0.864 177.016 176.117 0.058 0.000 1.018 64 I CA -0.171 61.174 61.300 0.076 0.000 1.260 64 I CB 1.568 39.602 38.000 0.057 0.000 1.390 64 I HN 0.591 nan 8.210 nan 0.000 0.475 65 V N 1.544 121.492 119.914 0.057 0.000 3.477 65 V HA 0.139 4.259 4.120 0.000 0.000 0.297 65 V C 1.058 177.172 176.094 0.034 0.000 1.433 65 V CA 0.401 62.727 62.300 0.043 0.000 1.052 65 V CB 0.286 32.134 31.823 0.043 0.000 0.895 65 V HN 0.758 nan 8.190 nan 0.000 0.438 66 S N -0.768 114.954 115.700 0.036 0.000 2.601 66 S HA 0.466 4.937 4.470 0.000 0.000 0.244 66 S C 0.182 174.796 174.600 0.023 0.000 1.001 66 S CA -0.481 57.736 58.200 0.029 0.000 0.984 66 S CB -0.223 62.997 63.200 0.034 0.000 0.842 66 S HN 0.573 nan 8.310 nan 0.000 0.474 67 K N 0.903 121.316 120.400 0.022 0.000 2.427 67 K HA 0.393 4.713 4.320 0.000 0.000 0.252 67 K C -1.274 175.335 176.600 0.016 0.000 0.931 67 K CA -0.718 55.580 56.287 0.017 0.000 0.793 67 K CB 1.628 34.138 32.500 0.016 0.000 1.211 67 K HN -0.146 nan 8.250 nan 0.000 0.426 68 K N 2.257 122.665 120.400 0.012 0.000 2.502 68 K HA 0.197 4.517 4.320 0.000 0.000 0.244 68 K C -0.906 175.700 176.600 0.010 0.000 1.249 68 K CA -0.071 56.222 56.287 0.011 0.000 1.193 68 K CB -0.434 32.072 32.500 0.009 0.000 1.674 68 K HN 0.399 nan 8.250 nan 0.000 0.302 69 N N -0.397 118.310 118.700 0.012 0.000 2.453 69 N HA 0.556 5.296 4.740 0.000 0.000 0.290 69 N C -1.084 174.433 175.510 0.012 0.000 1.250 69 N CA -0.835 52.221 53.050 0.011 0.000 0.815 69 N CB 1.317 39.811 38.487 0.011 0.000 1.381 69 N HN 0.222 nan 8.380 nan 0.000 0.510 70 A N 0.844 123.671 122.820 0.011 0.000 2.462 70 A HA 0.352 4.672 4.320 0.000 0.000 0.243 70 A C -2.211 175.381 177.584 0.013 0.000 1.076 70 A CA -0.801 51.242 52.037 0.011 0.000 0.773 70 A CB -0.449 18.557 19.000 0.010 0.000 1.010 70 A HN 0.457 nan 8.150 nan 0.000 0.493 71 P HA 0.207 nan 4.420 nan 0.000 0.262 71 P C 1.037 178.347 177.300 0.016 0.000 1.182 71 P CA 1.997 65.107 63.100 0.017 0.000 0.761 71 P CB 0.530 32.239 31.700 0.016 0.000 0.795 72 G N 1.495 110.306 108.800 0.019 0.000 2.194 72 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 72 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 72 G C 0.301 175.211 174.900 0.016 0.000 0.987 72 G CA -0.021 45.090 45.100 0.018 0.000 0.635 72 G HN 0.592 nan 8.290 nan 0.000 0.520 73 T N 1.653 116.216 114.554 0.016 0.000 2.901 73 T HA 0.496 4.846 4.350 0.000 0.000 0.301 73 T C 0.419 175.129 174.700 0.016 0.000 1.012 73 T CA 0.594 62.702 62.100 0.014 0.000 1.135 73 T CB 1.356 70.232 68.868 0.013 0.000 0.936 73 T HN 0.441 nan 8.240 nan 0.000 0.539 74 M N 4.381 123.989 119.600 0.013 0.000 2.300 74 M HA 0.575 5.055 4.480 0.000 0.000 0.348 74 M C -1.222 175.084 176.300 0.011 0.000 1.151 74 M CA -0.490 54.818 55.300 0.014 0.000 1.046 74 M CB 0.705 33.312 32.600 0.012 0.000 1.647 74 M HN 0.556 nan 8.290 nan 0.000 0.451 75 M N 5.100 124.707 119.600 0.011 0.000 2.457 75 M HA 0.498 4.978 4.480 0.000 0.000 0.300 75 M C -1.498 174.803 176.300 0.002 0.000 1.141 75 M CA -0.700 54.603 55.300 0.005 0.000 0.901 75 M CB 2.383 34.985 32.600 0.003 0.000 1.687 75 M HN 0.548 nan 8.290 nan 0.000 0.449 76 I N 3.422 123.991 120.570 -0.002 0.000 2.389 76 I HA 0.479 4.649 4.170 0.000 0.000 0.288 76 I C -1.083 175.026 176.117 -0.012 0.000 0.999 76 I CA -0.172 61.125 61.300 -0.003 0.000 1.129 76 I CB 1.480 39.481 38.000 0.002 0.000 1.288 76 I HN 0.471 nan 8.210 nan 0.000 0.444 77 L N 6.811 128.019 121.223 -0.025 0.000 2.342 77 L HA 0.680 5.020 4.340 0.000 0.000 0.271 77 L C -0.144 176.707 176.870 -0.032 0.000 1.008 77 L CA -0.463 54.353 54.840 -0.041 0.000 0.818 77 L CB 1.687 43.698 42.059 -0.080 0.000 1.296 77 L HN 0.461 nan 8.230 nan 0.000 0.427 78 R N 0.862 121.348 120.500 -0.023 0.000 2.807 78 R HA 0.505 4.845 4.340 0.000 0.000 0.276 78 R C -0.683 175.617 176.300 0.000 0.000 0.979 78 R CA -0.877 55.221 56.100 -0.004 0.000 0.928 78 R CB 1.672 31.975 30.300 0.004 0.000 1.191 78 R HN 0.721 nan 8.270 nan 0.000 0.471 79 D N 0.981 121.396 120.400 0.024 0.000 3.899 79 D HA -0.280 4.360 4.640 0.000 0.000 0.146 79 D C 1.003 177.354 176.300 0.085 0.000 0.820 79 D CA 1.531 55.575 54.000 0.073 0.000 1.056 79 D CB -0.275 40.560 40.800 0.058 0.000 0.474 79 D HN 0.615 nan 8.370 nan 0.000 0.457 80 E N 1.285 121.522 120.200 0.061 0.000 2.333 80 E HA -0.124 4.226 4.350 0.000 0.000 0.198 80 E C 1.962 178.564 176.600 0.004 0.000 1.007 80 E CA 0.933 57.356 56.400 0.039 0.000 0.845 80 E CB -0.274 29.428 29.700 0.003 0.000 0.766 80 E HN 0.552 nan 8.360 nan 0.000 0.507 81 E N 0.355 120.544 120.200 -0.018 0.000 2.274 81 E HA -0.102 4.248 4.350 0.000 0.000 0.194 81 E C 2.162 178.695 176.600 -0.113 0.000 0.996 81 E CA 0.867 57.237 56.400 -0.050 0.000 0.840 81 E CB -0.035 29.635 29.700 -0.049 0.000 0.772 81 E HN 0.151 nan 8.360 nan 0.000 0.491 82 V N 0.816 120.643 119.914 -0.145 0.000 2.407 82 V HA -0.044 4.076 4.120 0.000 0.000 0.245 82 V C -1.018 174.835 176.094 -0.402 0.000 1.041 82 V CA 1.139 63.218 62.300 -0.369 0.000 1.040 82 V CB -0.852 30.703 31.823 -0.446 0.000 0.671 82 V HN 0.073 nan 8.190 nan 0.000 0.455 83 P HA -0.107 nan 4.420 nan 0.000 0.215 83 P C 1.971 179.294 177.300 0.038 0.000 1.157 83 P CA 2.576 65.710 63.100 0.056 0.000 0.868 83 P CB -0.379 31.404 31.700 0.137 0.000 0.788 84 A N -0.556 122.261 122.820 -0.005 0.000 1.883 84 A HA -0.207 4.113 4.320 0.000 0.000 0.217 84 A C 2.228 179.811 177.584 -0.002 0.000 1.186 84 A CA 1.800 53.837 52.037 0.001 0.000 0.624 84 A CB -1.753 17.240 19.000 -0.012 0.000 0.822 84 A HN 0.194 nan 8.150 nan 0.000 0.444 85 L N -1.764 119.418 121.223 -0.068 0.000 2.046 85 L HA -0.089 4.251 4.340 0.000 0.000 0.208 85 L C 2.022 178.946 176.870 0.089 0.000 1.077 85 L CA 1.800 56.612 54.840 -0.046 0.000 0.747 85 L CB -0.419 41.549 42.059 -0.151 0.000 0.896 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 F N -0.540 119.405 119.950 -0.009 0.000 2.502 86 F HA 0.015 4.542 4.527 0.000 0.000 0.298 86 F C 1.402 177.183 175.800 -0.031 0.000 1.111 86 F CA 0.232 58.212 58.000 -0.033 0.000 1.445 86 F CB -1.546 37.437 39.000 -0.029 0.000 1.081 86 F HN -0.037 nan 8.300 nan 0.000 0.558 87 T N 2.653 117.306 114.554 0.165 0.000 3.455 87 T HA 0.221 4.571 4.350 0.000 0.000 0.286 87 T C 0.018 174.753 174.700 0.058 0.000 1.157 87 T CA -0.318 61.835 62.100 0.088 0.000 1.090 87 T CB -1.097 67.811 68.868 0.067 0.000 1.112 87 T HN 0.348 nan 8.240 nan 0.000 0.779 88 N N -0.001 118.727 118.700 0.046 0.000 2.831 88 N HA 0.497 5.237 4.740 0.000 0.000 0.276 88 N C -0.338 175.179 175.510 0.013 0.000 1.416 88 N CA -1.212 51.855 53.050 0.029 0.000 0.799 88 N CB 1.410 39.918 38.487 0.035 0.000 1.554 88 N HN -0.018 nan 8.380 nan 0.000 0.541 89 K N -0.399 120.007 120.400 0.009 0.000 2.469 89 K HA 0.443 4.763 4.320 0.000 0.000 0.204 89 K C 0.296 176.898 176.600 0.003 0.000 1.047 89 K CA -0.018 56.271 56.287 0.004 0.000 1.072 89 K CB 0.200 32.704 32.500 0.006 0.000 0.863 89 K HN 0.482 nan 8.250 nan 0.000 0.530 90 I N -0.386 120.187 120.570 0.004 0.000 2.731 90 I HA -0.030 4.141 4.170 0.000 0.000 0.260 90 I C 0.789 176.907 176.117 0.001 0.000 1.138 90 I CA 0.575 61.878 61.300 0.006 0.000 1.461 90 I CB 0.641 38.648 38.000 0.013 0.000 1.128 90 I HN -0.095 nan 8.210 nan 0.000 0.438 91 S N 0.852 116.541 115.700 -0.019 0.000 2.667 91 S HA 0.342 4.812 4.470 0.000 0.000 0.304 91 S C -1.879 172.670 174.600 -0.084 0.000 1.135 91 S CA -1.595 56.578 58.200 -0.045 0.000 1.125 91 S CB 0.986 64.135 63.200 -0.085 0.000 0.996 91 S HN -0.163 nan 8.310 nan 0.000 0.474 92 P HA -0.158 nan 4.420 nan 0.000 0.216 92 P C 1.091 178.362 177.300 -0.048 0.000 1.150 92 P CA 1.443 64.527 63.100 -0.028 0.000 0.837 92 P CB -0.108 31.596 31.700 0.008 0.000 0.786 93 H N -0.884 118.142 119.070 -0.073 0.000 2.457 93 H HA -0.012 4.545 4.556 0.000 0.000 0.294 93 H C 1.804 177.016 175.328 -0.192 0.000 1.064 93 H CA 1.265 57.246 56.048 -0.111 0.000 1.330 93 H CB -1.019 28.683 29.762 -0.099 0.000 1.395 93 H HN 0.143 nan 8.280 nan 0.000 0.541 94 Q N -0.175 119.112 119.800 -0.855 0.000 2.079 94 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 94 Q C 2.214 177.967 176.000 -0.412 0.000 0.974 94 Q CA 1.173 56.478 55.803 -0.829 0.000 0.840 94 Q CB -0.071 28.316 28.738 -0.585 0.000 0.898 94 Q HN 0.426 nan 8.270 nan 0.000 0.430 95 L N 0.697 121.799 121.223 -0.202 0.000 2.042 95 L HA -0.091 4.249 4.340 0.000 0.000 0.210 95 L C 2.111 178.938 176.870 -0.071 0.000 1.076 95 L CA 2.158 56.951 54.840 -0.078 0.000 0.749 95 L CB -0.972 41.062 42.059 -0.042 0.000 0.893 95 L HN 0.188 nan 8.230 nan 0.000 0.432 96 G N -0.663 108.085 108.800 -0.088 0.000 2.440 96 G HA2 -0.262 3.699 3.960 0.000 0.000 0.218 96 G HA3 -0.262 3.699 3.960 0.000 0.000 0.218 96 G C 1.512 176.378 174.900 -0.057 0.000 1.154 96 G CA 0.900 45.970 45.100 -0.050 0.000 0.767 96 G HN 0.329 nan 8.290 nan 0.000 0.552 97 L N 1.433 122.570 121.223 -0.142 0.000 2.042 97 L HA 0.013 4.353 4.340 0.000 0.000 0.210 97 L C 3.273 180.159 176.870 0.027 0.000 1.076 97 L CA 1.622 56.381 54.840 -0.135 0.000 0.749 97 L CB -1.146 40.631 42.059 -0.470 0.000 0.893 97 L HN 0.311 nan 8.230 nan 0.000 0.432 98 A N -0.872 121.984 122.820 0.060 0.000 1.940 98 A HA -0.217 4.103 4.320 0.000 0.000 0.219 98 A C 1.997 179.646 177.584 0.110 0.000 1.176 98 A CA 1.873 54.011 52.037 0.167 0.000 0.631 98 A CB -0.552 18.540 19.000 0.153 0.000 0.814 98 A HN 0.438 nan 8.150 nan 0.000 0.446 99 D N -0.259 120.174 120.400 0.054 0.000 2.117 99 D HA -0.085 4.555 4.640 0.000 0.000 0.198 99 D C 2.107 178.441 176.300 0.057 0.000 0.982 99 D CA 1.356 55.382 54.000 0.042 0.000 0.828 99 D CB -0.483 40.325 40.800 0.012 0.000 0.967 99 D HN 0.227 nan 8.370 nan 0.000 0.464 100 V N 1.401 121.347 119.914 0.054 0.000 2.287 100 V HA -0.239 3.881 4.120 0.000 0.000 0.248 100 V C 2.696 178.856 176.094 0.110 0.000 1.053 100 V CA 1.247 63.585 62.300 0.063 0.000 1.027 100 V CB -0.553 31.296 31.823 0.043 0.000 0.646 100 V HN 0.191 nan 8.190 nan 0.000 0.447 101 L N -0.283 121.030 121.223 0.151 0.000 2.042 101 L HA -0.177 4.163 4.340 0.000 0.000 0.210 101 L C 2.644 179.703 176.870 0.316 0.000 1.076 101 L CA 1.694 56.681 54.840 0.246 0.000 0.749 101 L CB -0.692 41.546 42.059 0.300 0.000 0.893 101 L HN 0.296 nan 8.230 nan 0.000 0.432 102 S N -0.093 115.733 115.700 0.210 0.000 2.370 102 S HA -0.208 4.263 4.470 0.000 0.000 0.226 102 S C 2.224 176.928 174.600 0.174 0.000 1.033 102 S CA 1.276 59.574 58.200 0.163 0.000 1.011 102 S CB -0.344 62.911 63.200 0.092 0.000 0.852 102 S HN 0.514 nan 8.310 nan 0.000 0.457 103 A N 1.392 124.291 122.820 0.133 0.000 1.883 103 A HA -0.079 4.241 4.320 0.000 0.000 0.217 103 A C 2.017 179.734 177.584 0.222 0.000 1.186 103 A CA 1.303 53.416 52.037 0.127 0.000 0.624 103 A CB -0.715 18.325 19.000 0.068 0.000 0.822 103 A HN 0.381 nan 8.150 nan 0.000 0.444 104 L N -0.459 120.895 121.223 0.219 0.000 2.131 104 L HA -0.094 4.246 4.340 0.000 0.000 0.210 104 L C 2.488 179.541 176.870 0.306 0.000 1.092 104 L CA 2.115 57.099 54.840 0.242 0.000 0.759 104 L CB -1.007 41.182 42.059 0.218 0.000 0.903 104 L HN 0.549 nan 8.230 nan 0.000 0.435 105 R N -1.394 119.308 120.500 0.337 0.000 2.075 105 R HA -0.206 4.134 4.340 0.000 0.000 0.232 105 R C 2.408 178.792 176.300 0.141 0.000 1.126 105 R CA 1.321 57.526 56.100 0.175 0.000 0.963 105 R CB -0.490 29.813 30.300 0.004 0.000 0.858 105 R HN 0.231 nan 8.270 nan 0.000 0.435 106 F N 1.152 121.129 119.950 0.046 0.000 2.126 106 F HA -0.197 4.330 4.527 0.000 0.000 0.299 106 F C 2.043 177.863 175.800 0.034 0.000 1.096 106 F CA 2.054 60.071 58.000 0.029 0.000 1.255 106 F CB -0.265 38.754 39.000 0.031 0.000 0.997 106 F HN 0.153 nan 8.300 nan 0.000 0.479 107 T N -2.310 112.351 114.554 0.178 0.000 3.144 107 T HA 0.310 4.660 4.350 0.000 0.000 0.249 107 T C 1.344 176.061 174.700 0.028 0.000 1.089 107 T CA 0.365 62.506 62.100 0.068 0.000 0.989 107 T CB -0.537 68.422 68.868 0.153 0.000 0.992 107 T HN 0.705 nan 8.240 nan 0.000 0.540 108 G N 1.230 110.050 108.800 0.033 0.000 2.221 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 108 G C 0.098 175.046 174.900 0.080 0.000 1.041 108 G CA 0.323 45.446 45.100 0.039 0.000 0.807 108 G HN 0.620 nan 8.290 nan 0.000 0.502 109 E N -1.325 118.952 120.200 0.128 0.000 2.812 109 E HA 0.296 4.646 4.350 0.000 0.000 0.211 109 E C 0.278 176.965 176.600 0.145 0.000 0.986 109 E CA -0.828 55.641 56.400 0.114 0.000 1.119 109 E CB 0.402 30.152 29.700 0.083 0.000 1.046 109 E HN 0.427 nan 8.360 nan 0.000 0.474 110 F N 3.201 123.174 119.950 0.038 0.000 2.572 110 F HA 0.133 4.661 4.527 0.000 0.000 0.370 110 F C -1.756 174.065 175.800 0.036 0.000 1.103 110 F CA -2.071 55.954 58.000 0.042 0.000 1.286 110 F CB 0.562 39.584 39.000 0.037 0.000 1.105 110 F HN -0.039 nan 8.300 nan 0.000 0.583 111 P HA -0.091 nan 4.420 nan 0.000 0.264 111 P C 0.069 177.369 177.300 0.000 0.000 1.183 111 P CA 0.073 63.078 63.100 -0.157 0.000 0.763 111 P CB 0.704 32.251 31.700 -0.255 0.000 0.807 112 K N 2.611 123.029 120.400 0.030 0.000 2.097 112 K HA -0.111 4.209 4.320 0.000 0.000 0.206 112 K C 0.521 177.122 176.600 0.002 0.000 1.049 112 K CA 1.300 57.611 56.287 0.040 0.000 0.933 112 K CB 0.139 32.646 32.500 0.011 0.000 0.717 112 K HN 0.359 nan 8.250 nan 0.000 0.442 113 K N 0.376 120.743 120.400 -0.056 0.000 2.422 113 K HA 0.312 4.632 4.320 0.000 0.000 0.251 113 K C -1.978 174.602 176.600 -0.033 0.000 0.933 113 K CA -0.813 55.386 56.287 -0.147 0.000 0.798 113 K CB 1.450 33.667 32.500 -0.472 0.000 1.238 113 K HN -0.022 nan 8.250 nan 0.000 0.428 114 L N 2.196 123.426 121.223 0.010 0.000 2.410 114 L HA 0.562 4.902 4.340 0.000 0.000 0.270 114 L C -1.542 175.390 176.870 0.103 0.000 0.983 114 L CA 0.139 55.020 54.840 0.069 0.000 0.822 114 L CB 2.281 44.327 42.059 -0.022 0.000 1.285 114 L HN 0.644 nan 8.230 nan 0.000 0.409 115 T N 5.437 120.079 114.554 0.146 0.000 2.881 115 T HA 0.616 4.966 4.350 0.000 0.000 0.290 115 T C -1.332 173.384 174.700 0.026 0.000 1.000 115 T CA -0.308 61.852 62.100 0.101 0.000 0.978 115 T CB 1.546 70.520 68.868 0.176 0.000 0.997 115 T HN 0.553 nan 8.240 nan 0.000 0.443 116 L N 4.372 125.591 121.223 -0.006 0.000 2.325 116 L HA 0.817 5.157 4.340 0.000 0.000 0.281 116 L C -0.631 176.240 176.870 0.002 0.000 1.004 116 L CA -0.827 54.007 54.840 -0.010 0.000 0.823 116 L CB 1.459 43.468 42.059 -0.084 0.000 1.236 116 L HN 0.506 nan 8.230 nan 0.000 0.415 117 V N 4.741 124.665 119.914 0.016 0.000 2.328 117 V HA 0.957 5.077 4.120 0.000 0.000 0.278 117 V C 0.079 176.192 176.094 0.032 0.000 1.021 117 V CA 0.484 62.792 62.300 0.014 0.000 0.838 117 V CB 0.592 32.417 31.823 0.003 0.000 0.999 117 V HN 0.958 nan 8.190 nan 0.000 0.447 118 G N 4.211 113.029 108.800 0.030 0.000 2.481 118 G HA2 0.684 4.644 3.960 0.000 0.000 0.315 118 G HA3 0.684 4.644 3.960 0.000 0.000 0.315 118 G C -1.066 173.855 174.900 0.036 0.000 1.231 118 G CA -0.320 44.806 45.100 0.045 0.000 0.968 118 G HN 1.699 nan 8.290 nan 0.000 0.482 119 V N 2.227 122.166 119.914 0.042 0.000 2.709 119 V HA 0.731 4.852 4.120 0.000 0.000 0.308 119 V C -0.498 175.619 176.094 0.038 0.000 1.062 119 V CA -1.121 61.199 62.300 0.034 0.000 0.901 119 V CB 1.450 33.291 31.823 0.029 0.000 1.003 119 V HN 0.998 nan 8.190 nan 0.000 0.425 120 I N 8.418 129.007 120.570 0.032 0.000 2.416 120 I HA 0.636 4.806 4.170 0.000 0.000 0.288 120 I C -2.241 173.894 176.117 0.031 0.000 1.051 120 I CA -1.555 59.764 61.300 0.032 0.000 1.375 120 I CB 1.348 39.364 38.000 0.027 0.000 1.407 120 I HN 0.606 nan 8.210 nan 0.000 0.516 121 P HA 0.084 nan 4.420 nan 0.000 0.274 121 P C -0.367 176.949 177.300 0.027 0.000 1.237 121 P CA -0.040 63.080 63.100 0.033 0.000 0.793 121 P CB 1.171 32.894 31.700 0.038 0.000 0.977 122 E N 0.455 120.671 120.200 0.027 0.000 2.132 122 E HA 0.032 4.382 4.350 0.000 0.000 0.193 122 E C 0.166 176.779 176.600 0.021 0.000 0.951 122 E CA 0.204 56.617 56.400 0.021 0.000 0.843 122 E CB 0.314 30.026 29.700 0.020 0.000 0.807 122 E HN 0.423 nan 8.360 nan 0.000 0.467 123 S N -0.391 115.325 115.700 0.027 0.000 2.536 123 S HA 0.395 4.865 4.470 0.000 0.000 0.287 123 S C -0.579 174.043 174.600 0.037 0.000 1.101 123 S CA -0.826 57.389 58.200 0.026 0.000 0.950 123 S CB 1.352 64.564 63.200 0.019 0.000 1.056 123 S HN 0.182 nan 8.310 nan 0.000 0.481 124 L N 3.225 124.469 121.223 0.033 0.000 3.066 124 L HA 0.453 4.793 4.340 0.000 0.000 0.265 124 L C 0.613 177.507 176.870 0.039 0.000 1.232 124 L CA 0.172 55.035 54.840 0.038 0.000 1.031 124 L CB -0.446 41.633 42.059 0.034 0.000 1.379 124 L HN 0.692 nan 8.230 nan 0.000 0.563 125 E N 1.464 121.689 120.200 0.041 0.000 2.404 125 E HA 0.120 4.470 4.350 0.000 0.000 0.261 125 E C -2.089 174.555 176.600 0.072 0.000 1.074 125 E CA -1.762 54.663 56.400 0.042 0.000 0.917 125 E CB 0.169 29.882 29.700 0.022 0.000 0.965 125 E HN 0.000 nan 8.360 nan 0.000 0.433 126 P HA 0.069 nan 4.420 nan 0.000 0.264 126 P C -0.651 176.737 177.300 0.147 0.000 1.236 126 P CA 0.790 63.934 63.100 0.072 0.000 0.811 126 P CB 0.021 31.748 31.700 0.045 0.000 0.840 127 H N 2.336 121.404 119.070 -0.003 0.000 3.016 127 H HA 0.302 4.858 4.556 0.000 0.000 0.289 127 H C -1.627 173.699 175.328 -0.004 0.000 1.224 127 H CA -0.573 55.473 56.048 -0.003 0.000 1.485 127 H CB 0.232 29.993 29.762 -0.001 0.000 1.999 127 H HN 0.129 nan 8.280 nan 0.000 0.511 128 I N 4.385 124.610 120.570 -0.576 0.000 2.297 128 I HA 0.612 4.782 4.170 0.000 0.000 0.291 128 I C 0.377 176.103 176.117 -0.653 0.000 1.033 128 I CA 0.565 61.600 61.300 -0.441 0.000 1.253 128 I CB 1.033 38.889 38.000 -0.240 0.000 1.396 128 I HN 0.881 nan 8.210 nan 0.000 0.476 129 G N 6.294 114.885 108.800 -0.348 0.000 2.350 129 G HA2 0.105 4.065 3.960 0.000 0.000 0.274 129 G HA3 0.105 4.065 3.960 0.000 0.000 0.274 129 G C -1.070 173.844 174.900 0.023 0.000 1.621 129 G CA -1.060 43.945 45.100 -0.158 0.000 0.935 129 G HN 0.388 nan 8.290 nan 0.000 0.694 130 L N 1.189 122.430 121.223 0.030 0.000 2.453 130 L HA 0.514 4.854 4.340 0.000 0.000 0.261 130 L C 1.551 178.466 176.870 0.074 0.000 1.179 130 L CA -0.416 54.454 54.840 0.051 0.000 0.813 130 L CB 1.014 43.090 42.059 0.029 0.000 1.110 130 L HN 0.587 nan 8.230 nan 0.000 0.466 131 T N 1.328 115.920 114.554 0.064 0.000 2.860 131 T HA 0.112 4.462 4.350 0.000 0.000 0.299 131 T C -1.588 173.134 174.700 0.036 0.000 1.045 131 T CA -1.209 60.921 62.100 0.049 0.000 1.071 131 T CB 1.204 70.094 68.868 0.038 0.000 0.985 131 T HN 0.403 nan 8.240 nan 0.000 0.537 132 P HA -0.069 nan 4.420 nan 0.000 0.217 132 P C 1.612 178.924 177.300 0.020 0.000 1.150 132 P CA 1.095 64.208 63.100 0.022 0.000 0.832 132 P CB -0.091 31.620 31.700 0.018 0.000 0.787 133 T N -2.645 111.920 114.554 0.019 0.000 2.951 133 T HA -0.049 4.301 4.350 0.000 0.000 0.268 133 T C 1.696 176.408 174.700 0.019 0.000 1.073 133 T CA 1.062 63.172 62.100 0.017 0.000 1.134 133 T CB -0.997 67.880 68.868 0.015 0.000 0.884 133 T HN -0.141 nan 8.240 nan 0.000 0.479 134 V N 0.905 120.833 119.914 0.023 0.000 2.725 134 V HA 0.097 4.217 4.120 0.000 0.000 0.247 134 V C 2.565 178.672 176.094 0.022 0.000 1.058 134 V CA 1.628 63.942 62.300 0.024 0.000 1.080 134 V CB -0.313 31.526 31.823 0.028 0.000 0.713 134 V HN 0.590 nan 8.190 nan 0.000 0.465 135 E N 0.961 121.175 120.200 0.022 0.000 2.110 135 E HA -0.199 4.151 4.350 0.000 0.000 0.193 135 E C 2.108 178.719 176.600 0.018 0.000 0.988 135 E CA 1.320 57.731 56.400 0.020 0.000 0.804 135 E CB -0.203 29.509 29.700 0.020 0.000 0.745 135 E HN 0.565 nan 8.360 nan 0.000 0.458 136 A N 0.334 123.164 122.820 0.018 0.000 2.121 136 A HA -0.091 4.229 4.320 0.000 0.000 0.218 136 A C 1.818 179.412 177.584 0.017 0.000 1.154 136 A CA 0.872 52.919 52.037 0.016 0.000 0.679 136 A CB -0.160 18.849 19.000 0.015 0.000 0.795 136 A HN 0.269 nan 8.150 nan 0.000 0.458 137 M N -0.725 118.886 119.600 0.018 0.000 2.495 137 M HA 0.250 4.730 4.480 0.000 0.000 0.237 137 M C 1.553 177.864 176.300 0.018 0.000 1.131 137 M CA 0.234 55.545 55.300 0.018 0.000 1.032 137 M CB -0.884 31.727 32.600 0.018 0.000 1.513 137 M HN 0.400 nan 8.290 nan 0.000 0.488 138 I N 0.129 120.711 120.570 0.020 0.000 2.226 138 I HA -0.273 3.897 4.170 0.000 0.000 0.245 138 I C 2.358 178.490 176.117 0.026 0.000 1.100 138 I CA 1.204 62.517 61.300 0.022 0.000 1.374 138 I CB -0.144 37.869 38.000 0.022 0.000 1.057 138 I HN 0.213 nan 8.210 nan 0.000 0.413 139 E N 0.835 121.052 120.200 0.028 0.000 2.028 139 E HA -0.145 4.205 4.350 0.000 0.000 0.191 139 E C -0.541 176.074 176.600 0.026 0.000 0.988 139 E CA 1.574 57.995 56.400 0.035 0.000 0.799 139 E CB -1.238 28.482 29.700 0.033 0.000 0.755 139 E HN 0.289 nan 8.360 nan 0.000 0.447 140 P HA -0.140 nan 4.420 nan 0.000 0.216 140 P C 0.860 178.164 177.300 0.006 0.000 1.150 140 P CA 2.084 65.191 63.100 0.012 0.000 0.837 140 P CB -0.112 31.595 31.700 0.012 0.000 0.786 141 A N -0.735 122.090 122.820 0.008 0.000 1.930 141 A HA -0.141 4.179 4.320 0.000 0.000 0.217 141 A C 2.129 179.707 177.584 -0.010 0.000 1.175 141 A CA 1.182 53.221 52.037 0.002 0.000 0.627 141 A CB -1.603 17.403 19.000 0.009 0.000 0.815 141 A HN 0.115 nan 8.150 nan 0.000 0.443 142 L N 0.480 121.701 121.223 -0.004 0.000 2.046 142 L HA -0.155 4.185 4.340 0.000 0.000 0.208 142 L C 2.226 179.060 176.870 -0.060 0.000 1.077 142 L CA 2.200 57.027 54.840 -0.021 0.000 0.747 142 L CB -0.723 41.352 42.059 0.027 0.000 0.896 142 L HN 0.517 nan 8.230 nan 0.000 0.432 143 E N -1.222 118.959 120.200 -0.032 0.000 2.110 143 E HA -0.239 4.112 4.350 0.000 0.000 0.193 143 E C 2.047 178.617 176.600 -0.051 0.000 0.988 143 E CA 0.931 57.304 56.400 -0.045 0.000 0.804 143 E CB -0.121 29.572 29.700 -0.012 0.000 0.745 143 E HN 0.550 nan 8.360 nan 0.000 0.458 144 Q N 0.361 120.140 119.800 -0.035 0.000 2.119 144 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 144 Q C 2.503 178.474 176.000 -0.049 0.000 0.972 144 Q CA 1.163 56.948 55.803 -0.030 0.000 0.847 144 Q CB -0.435 28.294 28.738 -0.016 0.000 0.903 144 Q HN 0.359 nan 8.270 nan 0.000 0.433 145 V N -1.090 118.782 119.914 -0.070 0.000 2.548 145 V HA -0.153 3.967 4.120 0.000 0.000 0.249 145 V C 1.983 178.001 176.094 -0.127 0.000 1.055 145 V CA 0.929 63.171 62.300 -0.096 0.000 1.065 145 V CB -0.397 31.367 31.823 -0.098 0.000 0.681 145 V HN 0.124 nan 8.190 nan 0.000 0.462 146 L N 1.314 122.443 121.223 -0.157 0.000 2.042 146 L HA 0.008 4.348 4.340 0.000 0.000 0.210 146 L C 2.903 179.710 176.870 -0.105 0.000 1.076 146 L CA 2.418 57.147 54.840 -0.185 0.000 0.749 146 L CB -1.629 40.280 42.059 -0.250 0.000 0.893 146 L HN 0.451 nan 8.230 nan 0.000 0.432 147 A N -1.015 121.764 122.820 -0.067 0.000 1.902 147 A HA -0.125 4.196 4.320 0.000 0.000 0.217 147 A C 2.461 180.044 177.584 -0.001 0.000 1.181 147 A CA 1.738 53.759 52.037 -0.027 0.000 0.623 147 A CB -0.821 18.171 19.000 -0.014 0.000 0.818 147 A HN 0.407 nan 8.150 nan 0.000 0.443 148 A N -0.841 121.975 122.820 -0.007 0.000 1.930 148 A HA 0.041 4.361 4.320 0.000 0.000 0.217 148 A C 2.017 179.631 177.584 0.051 0.000 1.175 148 A CA 1.560 53.631 52.037 0.056 0.000 0.627 148 A CB -0.477 18.518 19.000 -0.008 0.000 0.815 148 A HN 0.391 nan 8.150 nan 0.000 0.443 149 L N -0.147 121.045 121.223 -0.052 0.000 2.017 149 L HA -0.104 4.236 4.340 0.000 0.000 0.208 149 L C 2.509 179.394 176.870 0.024 0.000 1.073 149 L CA 2.134 56.949 54.840 -0.041 0.000 0.745 149 L CB -0.960 41.040 42.059 -0.098 0.000 0.894 149 L HN 0.506 nan 8.230 nan 0.000 0.432 150 R N -0.279 120.225 120.500 0.006 0.000 2.120 150 R HA -0.218 4.122 4.340 0.000 0.000 0.234 150 R C 2.158 178.485 176.300 0.044 0.000 1.123 150 R CA 1.587 57.698 56.100 0.019 0.000 0.975 150 R CB -0.158 30.142 30.300 -0.000 0.000 0.866 150 R HN 0.536 nan 8.270 nan 0.000 0.446 151 E N -0.438 119.799 120.200 0.061 0.000 2.265 151 E HA -0.099 4.251 4.350 0.000 0.000 0.196 151 E C 0.570 177.217 176.600 0.078 0.000 0.996 151 E CA 1.230 57.670 56.400 0.066 0.000 0.832 151 E CB 0.125 29.870 29.700 0.075 0.000 0.756 151 E HN 0.191 nan 8.360 nan 0.000 0.491 152 S N -0.838 114.937 115.700 0.126 0.000 2.572 152 S HA 0.268 4.738 4.470 0.000 0.000 0.228 152 S C 0.841 175.505 174.600 0.106 0.000 0.963 152 S CA 0.342 58.619 58.200 0.129 0.000 0.939 152 S CB 1.058 64.399 63.200 0.235 0.000 0.804 152 S HN 0.569 nan 8.310 nan 0.000 0.480 153 G N 1.347 110.198 108.800 0.085 0.000 2.141 153 G HA2 -0.220 3.741 3.960 0.000 0.000 0.231 153 G HA3 -0.220 3.741 3.960 0.000 0.000 0.231 153 G C 0.088 175.048 174.900 0.100 0.000 0.984 153 G CA 0.136 45.284 45.100 0.080 0.000 0.660 153 G HN 0.898 nan 8.290 nan 0.000 0.525 154 V N -0.987 118.982 119.914 0.091 0.000 2.483 154 V HA 0.890 5.010 4.120 0.000 0.000 0.295 154 V C -0.295 175.808 176.094 0.014 0.000 1.035 154 V CA -0.699 61.639 62.300 0.063 0.000 0.896 154 V CB 1.954 33.793 31.823 0.026 0.000 0.986 154 V HN 0.337 nan 8.190 nan 0.000 0.447 155 E N 4.425 124.631 120.200 0.010 0.000 2.158 155 E HA 0.745 5.095 4.350 0.000 0.000 0.271 155 E C -0.222 176.373 176.600 -0.008 0.000 0.911 155 E CA -0.162 56.239 56.400 0.001 0.000 0.767 155 E CB 1.717 31.428 29.700 0.017 0.000 1.120 155 E HN 1.214 nan 8.360 nan 0.000 0.405 156 A N 4.211 127.018 122.820 -0.022 0.000 2.310 156 A HA 0.596 4.916 4.320 0.000 0.000 0.299 156 A C -0.702 176.962 177.584 0.134 0.000 1.147 156 A CA -0.493 51.552 52.037 0.013 0.000 0.818 156 A CB 0.368 19.284 19.000 -0.140 0.000 1.096 156 A HN 0.625 nan 8.150 nan 0.000 0.495 157 I N 3.305 123.982 120.570 0.177 0.000 2.378 157 I HA 0.373 4.543 4.170 0.000 0.000 0.291 157 I C -2.146 174.071 176.117 0.166 0.000 0.992 157 I CA -2.042 59.350 61.300 0.153 0.000 1.154 157 I CB 1.989 40.027 38.000 0.063 0.000 1.315 157 I HN 0.396 nan 8.210 nan 0.000 0.448 158 P HA 0.119 nan 4.420 nan 0.000 0.267 158 P C 0.386 177.586 177.300 -0.167 0.000 1.200 158 P CA -0.212 62.733 63.100 -0.260 0.000 0.772 158 P CB 0.719 32.309 31.700 -0.183 0.000 0.855 159 R N 1.379 121.744 120.500 -0.226 0.000 2.189 159 R HA -0.059 4.281 4.340 0.000 0.000 0.218 159 R C 1.955 178.195 176.300 -0.100 0.000 1.074 159 R CA 1.534 57.556 56.100 -0.129 0.000 0.991 159 R CB -0.420 29.804 30.300 -0.126 0.000 0.883 159 R HN 0.620 nan 8.270 nan 0.000 0.457 160 S N 0.295 115.925 115.700 -0.118 0.000 2.474 160 S HA -0.071 4.399 4.470 0.000 0.000 0.235 160 S C 0.584 175.152 174.600 -0.052 0.000 0.997 160 S CA 0.791 58.943 58.200 -0.079 0.000 0.949 160 S CB 0.112 63.262 63.200 -0.083 0.000 0.766 160 S HN 0.084 nan 8.310 nan 0.000 0.517 161 D N 1.592 121.963 120.400 -0.047 0.000 2.889 161 D HA 0.502 5.142 4.640 0.000 0.000 0.243 161 D C -0.155 176.133 176.300 -0.021 0.000 1.270 161 D CA 0.096 54.081 54.000 -0.025 0.000 0.838 161 D CB 0.398 41.191 40.800 -0.012 0.000 1.040 161 D HN 0.279 nan 8.370 nan 0.000 0.480 162 S N 0.000 115.684 115.700 -0.026 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 162 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517