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 1j4u_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGSWG GPGGNGWDEG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.539 174.600 -0.102 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 3 Q N 0.121 119.866 119.800 -0.091 0.000 2.306 3 Q HA 0.857 5.197 4.340 0.000 0.000 0.269 3 Q C -0.946 174.993 176.000 -0.101 0.000 1.053 3 Q CA -0.918 54.828 55.803 -0.097 0.000 0.879 3 Q CB 2.065 30.764 28.738 -0.066 0.000 1.344 3 Q HN 0.741 nan 8.270 nan 0.000 0.464 4 T N 0.218 114.710 114.554 -0.102 0.000 2.952 4 T HA 0.382 4.732 4.350 0.000 0.000 0.305 4 T C -0.534 174.163 174.700 -0.004 0.000 1.064 4 T CA -0.757 61.299 62.100 -0.074 0.000 1.008 4 T CB 0.836 69.623 68.868 -0.134 0.000 1.078 4 T HN 0.604 nan 8.240 nan 0.000 0.459 5 I N 4.620 125.194 120.570 0.007 0.000 2.943 5 I HA 0.004 4.174 4.170 0.000 0.000 0.296 5 I C 0.568 176.721 176.117 0.061 0.000 1.220 5 I CA 0.867 62.178 61.300 0.020 0.000 1.409 5 I CB 0.333 38.340 38.000 0.011 0.000 1.374 5 I HN 0.595 nan 8.210 nan 0.000 0.545 6 T N 6.523 121.106 114.554 0.048 0.000 2.771 6 T HA 0.469 4.819 4.350 0.000 0.000 0.281 6 T C -0.219 174.430 174.700 -0.086 0.000 0.982 6 T CA -0.407 61.712 62.100 0.030 0.000 0.978 6 T CB 1.974 70.880 68.868 0.063 0.000 0.930 6 T HN 0.231 nan 8.240 nan 0.000 0.447 7 V N 2.834 122.665 119.914 -0.137 0.000 2.769 7 V HA 0.820 4.940 4.120 0.000 0.000 0.312 7 V C 0.832 176.653 176.094 -0.455 0.000 1.061 7 V CA 0.841 63.027 62.300 -0.190 0.000 0.931 7 V CB 1.443 33.243 31.823 -0.037 0.000 1.010 7 V HN 1.205 nan 8.190 nan 0.000 0.433 8 G N 3.731 112.105 108.800 -0.710 0.000 2.514 8 G HA2 -0.107 3.853 3.960 0.000 0.000 0.265 8 G HA3 -0.107 3.853 3.960 0.000 0.000 0.265 8 G C 0.163 174.414 174.900 -1.082 0.000 1.150 8 G CA 0.212 44.426 45.100 -1.477 0.000 0.959 8 G HN 1.952 nan 8.290 nan 0.000 0.556 9 S N -1.282 113.724 115.700 -1.156 0.000 3.779 9 S HA -0.008 4.462 4.470 0.000 0.000 0.723 9 S C -0.484 173.716 174.600 -0.666 0.000 0.503 9 S CA 0.443 58.261 58.200 -0.637 0.000 1.267 9 S CB -1.350 61.569 63.200 -0.468 0.000 0.661 9 S HN 0.976 nan 8.310 nan 0.000 0.918 10 W N 1.666 122.708 121.300 -0.430 0.000 2.417 10 W HA 0.604 5.264 4.660 0.000 0.000 0.317 10 W C 0.896 177.194 176.519 -0.367 0.000 1.121 10 W CA 0.744 57.783 57.345 -0.511 0.000 1.208 10 W CB 1.367 30.156 29.460 -1.118 0.000 1.253 10 W HN 1.114 nan 8.180 nan 0.000 0.533 11 G N 0.887 109.664 108.800 -0.038 0.000 2.331 11 G HA2 0.231 4.191 3.960 0.000 0.000 0.479 11 G HA3 0.231 4.191 3.960 0.000 0.000 0.479 11 G C -0.687 174.200 174.900 -0.023 0.000 1.262 11 G CA -0.554 44.538 45.100 -0.013 0.000 1.029 11 G HN 0.748 nan 8.290 nan 0.000 0.487 12 G N -0.956 107.840 108.800 -0.007 0.000 2.601 12 G HA2 0.770 4.730 3.960 0.000 0.000 0.317 12 G HA3 0.770 4.730 3.960 0.000 0.000 0.317 12 G C -1.233 173.648 174.900 -0.032 0.000 1.246 12 G CA -0.326 44.769 45.100 -0.009 0.000 1.012 12 G HN 0.658 nan 8.290 nan 0.000 0.494 13 P HA 0.125 nan 4.420 nan 0.000 0.253 13 P C 1.058 178.350 177.300 -0.014 0.000 1.260 13 P CA 0.118 63.197 63.100 -0.035 0.000 0.800 13 P CB 0.304 31.985 31.700 -0.031 0.000 1.162 14 G N 0.285 109.088 108.800 0.005 0.000 2.631 14 G HA2 0.380 4.340 3.960 0.000 0.000 0.271 14 G HA3 0.380 4.340 3.960 0.000 0.000 0.271 14 G C 0.496 175.413 174.900 0.028 0.000 1.302 14 G CA 0.294 45.408 45.100 0.024 0.000 1.002 14 G HN 0.425 nan 8.290 nan 0.000 0.519 15 G N -0.931 107.897 108.800 0.046 0.000 2.707 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.279 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.279 15 G C -0.066 174.869 174.900 0.057 0.000 1.345 15 G CA 0.308 45.446 45.100 0.062 0.000 0.912 15 G HN 0.957 nan 8.290 nan 0.000 0.563 16 N N 0.026 118.780 118.700 0.089 0.000 2.443 16 N HA 0.558 5.298 4.740 0.000 0.000 0.295 16 N C 0.704 176.276 175.510 0.104 0.000 1.076 16 N CA -0.167 52.936 53.050 0.087 0.000 0.919 16 N CB 1.349 39.902 38.487 0.110 0.000 1.176 16 N HN 0.891 nan 8.380 nan 0.000 0.487 17 G N 0.911 109.733 108.800 0.037 0.000 2.634 17 G HA2 0.353 4.313 3.960 0.000 0.000 0.255 17 G HA3 0.353 4.313 3.960 0.000 0.000 0.255 17 G C -0.972 173.990 174.900 0.103 0.000 1.205 17 G CA -0.480 44.592 45.100 -0.047 0.000 0.884 17 G HN 0.680 nan 8.290 nan 0.000 0.549 18 W N 0.079 121.347 121.300 -0.053 0.000 3.419 18 W HA 0.558 5.218 4.660 0.000 0.000 0.298 18 W C -2.302 174.222 176.519 0.008 0.000 1.260 18 W CA -1.108 56.213 57.345 -0.040 0.000 1.199 18 W CB 1.618 30.960 29.460 -0.197 0.000 1.349 18 W HN 0.465 nan 8.180 nan 0.000 0.557 19 D N 1.526 122.182 120.400 0.427 0.000 2.476 19 D HA 0.204 4.844 4.640 0.000 0.000 0.251 19 D C 0.256 176.881 176.300 0.541 0.000 1.291 19 D CA -0.223 54.011 54.000 0.389 0.000 0.939 19 D CB 1.582 42.518 40.800 0.228 0.000 1.221 19 D HN 0.490 nan 8.370 nan 0.000 0.567 20 E N 1.722 122.369 120.200 0.745 0.000 2.347 20 E HA 0.211 4.561 4.350 0.000 0.000 0.196 20 E C 1.125 178.040 176.600 0.525 0.000 1.008 20 E CA 0.538 57.349 56.400 0.685 0.000 0.852 20 E CB 0.161 30.374 29.700 0.855 0.000 0.783 20 E HN 0.744 nan 8.360 nan 0.000 0.505 21 G N 0.440 109.472 108.800 0.386 0.000 2.627 21 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 21 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 21 G C -0.423 174.367 174.900 -0.184 0.000 1.331 21 G CA -0.409 44.691 45.100 0.001 0.000 0.891 21 G HN 0.138 nan 8.290 nan 0.000 0.539 22 S N -0.280 115.103 115.700 -0.527 0.000 2.549 22 S HA 0.874 5.344 4.470 0.000 0.000 0.297 22 S C -0.833 173.297 174.600 -0.782 0.000 1.115 22 S CA -0.249 57.673 58.200 -0.464 0.000 1.059 22 S CB 1.427 64.396 63.200 -0.385 0.000 1.046 22 S HN 0.596 nan 8.310 nan 0.000 0.506 23 Y N -0.308 119.831 120.300 -0.269 0.000 3.068 23 Y HA 0.363 4.913 4.550 0.000 0.000 0.302 23 Y C 1.730 177.578 175.900 -0.087 0.000 1.610 23 Y CA -0.938 57.029 58.100 -0.222 0.000 1.078 23 Y CB 0.258 38.545 38.460 -0.287 0.000 1.418 23 Y HN 0.518 nan 8.280 nan 0.000 0.525 24 T N -0.530 114.121 114.554 0.162 0.000 3.035 24 T HA 0.417 4.767 4.350 0.000 0.000 0.259 24 T C 0.391 175.221 174.700 0.216 0.000 1.078 24 T CA 1.007 63.193 62.100 0.143 0.000 1.132 24 T CB -0.016 68.943 68.868 0.152 0.000 0.900 24 T HN 0.869 nan 8.240 nan 0.000 0.480 25 G N 0.073 109.035 108.800 0.271 0.000 2.428 25 G HA2 0.555 4.515 3.960 0.000 0.000 0.304 25 G HA3 0.555 4.515 3.960 0.000 0.000 0.304 25 G C -2.135 172.962 174.900 0.327 0.000 1.303 25 G CA -0.973 44.330 45.100 0.338 0.000 0.825 25 G HN 0.199 nan 8.290 nan 0.000 0.484 26 I N 0.268 121.028 120.570 0.316 0.000 2.465 26 I HA 0.481 4.651 4.170 0.000 0.000 0.291 26 I C 0.933 177.075 176.117 0.043 0.000 1.014 26 I CA -0.753 60.670 61.300 0.205 0.000 1.093 26 I CB 2.540 40.716 38.000 0.295 0.000 1.267 26 I HN 0.600 nan 8.210 nan 0.000 0.431 27 R N 2.558 122.970 120.500 -0.147 0.000 2.167 27 R HA 0.258 4.598 4.340 0.000 0.000 0.195 27 R C 0.242 176.450 176.300 -0.154 0.000 1.027 27 R CA 0.154 56.149 56.100 -0.175 0.000 1.114 27 R CB 0.623 30.744 30.300 -0.299 0.000 1.075 27 R HN 0.556 nan 8.270 nan 0.000 0.538 28 Q N 0.534 120.186 119.800 -0.246 0.000 2.345 28 Q HA 0.475 4.815 4.340 0.000 0.000 0.275 28 Q C -1.685 174.061 176.000 -0.423 0.000 1.063 28 Q CA -0.519 55.109 55.803 -0.292 0.000 0.819 28 Q CB 2.275 30.862 28.738 -0.252 0.000 1.356 28 Q HN 0.055 nan 8.270 nan 0.000 0.418 29 I N 2.482 122.748 120.570 -0.507 0.000 2.465 29 I HA 0.380 4.550 4.170 0.000 0.000 0.291 29 I C -0.835 174.916 176.117 -0.609 0.000 1.014 29 I CA -0.593 60.299 61.300 -0.680 0.000 1.093 29 I CB 2.120 39.604 38.000 -0.860 0.000 1.267 29 I HN 0.569 nan 8.210 nan 0.000 0.431 30 E N 6.986 126.816 120.200 -0.616 0.000 2.176 30 E HA 0.632 4.982 4.350 0.000 0.000 0.267 30 E C -1.461 174.880 176.600 -0.431 0.000 0.893 30 E CA -0.754 55.382 56.400 -0.440 0.000 0.761 30 E CB 2.486 31.981 29.700 -0.341 0.000 1.133 30 E HN 0.377 nan 8.360 nan 0.000 0.409 31 L N -0.262 120.795 121.223 -0.277 0.000 2.465 31 L HA 0.701 5.041 4.340 0.000 0.000 0.257 31 L C -0.491 176.402 176.870 0.038 0.000 0.988 31 L CA -0.838 53.943 54.840 -0.098 0.000 0.827 31 L CB 1.874 43.933 42.059 -0.001 0.000 1.397 31 L HN 0.390 nan 8.230 nan 0.000 0.410 32 S N 0.616 116.402 115.700 0.144 0.000 2.549 32 S HA 0.922 5.392 4.470 0.000 0.000 0.297 32 S C -0.829 174.014 174.600 0.406 0.000 1.115 32 S CA -0.396 57.925 58.200 0.201 0.000 1.059 32 S CB 1.265 64.546 63.200 0.135 0.000 1.046 32 S HN 1.247 nan 8.310 nan 0.000 0.506 33 Y N -0.305 120.169 120.300 0.291 0.000 2.638 33 Y HA 0.837 5.387 4.550 0.000 0.000 0.335 33 Y C -0.406 175.447 175.900 -0.079 0.000 1.155 33 Y CA -0.976 57.283 58.100 0.264 0.000 1.046 33 Y CB 1.089 39.682 38.460 0.223 0.000 1.303 33 Y HN 0.887 nan 8.280 nan 0.000 0.460 34 K N 0.423 120.642 120.400 -0.301 0.000 2.775 34 K HA 0.310 4.630 4.320 0.000 0.000 0.291 34 K C 0.240 176.714 176.600 -0.210 0.000 2.450 34 K CA 0.597 56.568 56.287 -0.527 0.000 1.301 34 K CB -0.246 31.529 32.500 -1.209 0.000 2.963 34 K HN 0.614 nan 8.250 nan 0.000 0.554 35 E N 0.537 120.568 120.200 -0.282 0.000 2.442 35 E HA 0.404 4.754 4.350 0.000 0.000 0.195 35 E C -0.520 175.888 176.600 -0.320 0.000 1.030 35 E CA 0.525 56.807 56.400 -0.197 0.000 0.869 35 E CB 1.302 30.958 29.700 -0.074 0.000 0.857 35 E HN 0.391 nan 8.360 nan 0.000 0.505 36 A N -0.301 122.416 122.820 -0.173 0.000 2.515 36 A HA 0.528 4.848 4.320 0.000 0.000 0.299 36 A C -1.472 176.260 177.584 0.246 0.000 1.179 36 A CA -0.765 51.242 52.037 -0.049 0.000 0.656 36 A CB 0.897 19.757 19.000 -0.234 0.000 1.306 36 A HN -0.016 nan 8.150 nan 0.000 0.459 37 I N 1.560 122.285 120.570 0.257 0.000 2.342 37 I HA 0.415 4.585 4.170 0.000 0.000 0.291 37 I C 1.160 177.461 176.117 0.306 0.000 1.010 37 I CA 0.627 62.129 61.300 0.336 0.000 1.308 37 I CB 0.455 38.625 38.000 0.283 0.000 1.400 37 I HN 0.871 nan 8.210 nan 0.000 0.488 38 G N 5.146 114.126 108.800 0.301 0.000 2.651 38 G HA2 0.067 4.027 3.960 0.000 0.000 0.226 38 G HA3 0.067 4.027 3.960 0.000 0.000 0.226 38 G C 0.204 175.172 174.900 0.113 0.000 1.542 38 G CA 0.050 45.198 45.100 0.080 0.000 0.868 38 G HN 0.538 nan 8.290 nan 0.000 0.588 39 S N -0.072 115.682 115.700 0.090 0.000 2.580 39 S HA 0.549 5.019 4.470 0.000 0.000 0.274 39 S C -1.267 173.440 174.600 0.179 0.000 1.329 39 S CA -0.062 58.190 58.200 0.085 0.000 1.036 39 S CB 1.179 64.379 63.200 0.002 0.000 0.919 39 S HN 0.334 nan 8.310 nan 0.000 0.515 40 F N 2.424 122.358 119.950 -0.027 0.000 3.051 40 F HA 0.395 4.922 4.527 0.000 0.000 0.363 40 F C -0.621 175.088 175.800 -0.151 0.000 1.257 40 F CA -0.266 57.704 58.000 -0.050 0.000 1.126 40 F CB 0.707 39.755 39.000 0.081 0.000 1.476 40 F HN 0.597 nan 8.300 nan 0.000 0.576 41 S N 4.587 119.977 115.700 -0.516 0.000 2.548 41 S HA 0.898 5.368 4.470 0.000 0.000 0.286 41 S C -1.239 172.950 174.600 -0.685 0.000 1.098 41 S CA -0.737 57.159 58.200 -0.507 0.000 0.930 41 S CB 1.834 64.774 63.200 -0.433 0.000 1.070 41 S HN 1.101 nan 8.310 nan 0.000 0.480 42 V N 1.467 121.006 119.914 -0.625 0.000 2.962 42 V HA 0.699 4.819 4.120 0.000 0.000 0.313 42 V C -1.495 174.159 176.094 -0.734 0.000 1.099 42 V CA -1.267 60.585 62.300 -0.746 0.000 0.971 42 V CB 1.640 32.940 31.823 -0.872 0.000 1.028 42 V HN 0.996 nan 8.190 nan 0.000 0.430 43 I N 6.024 126.220 120.570 -0.624 0.000 2.307 43 I HA 0.421 4.591 4.170 0.000 0.000 0.289 43 I C -0.734 175.100 176.117 -0.471 0.000 1.021 43 I CA -0.322 60.698 61.300 -0.467 0.000 1.224 43 I CB 0.877 38.686 38.000 -0.318 0.000 1.376 43 I HN 0.646 nan 8.210 nan 0.000 0.470 44 Y N 3.504 123.688 120.300 -0.193 0.000 2.418 44 Y HA 0.293 4.843 4.550 0.000 0.000 0.327 44 Y C 0.331 176.145 175.900 -0.143 0.000 1.309 44 Y CA -0.671 57.319 58.100 -0.182 0.000 1.423 44 Y CB 0.547 38.763 38.460 -0.406 0.000 1.423 44 Y HN 0.461 nan 8.280 nan 0.000 0.532 45 D N 0.482 120.920 120.400 0.063 0.000 2.344 45 D HA 0.331 4.971 4.640 0.000 0.000 0.239 45 D C -1.741 174.624 176.300 0.108 0.000 1.064 45 D CA -0.473 53.474 54.000 -0.088 0.000 0.829 45 D CB 0.865 41.393 40.800 -0.453 0.000 1.129 45 D HN 0.333 nan 8.370 nan 0.000 0.506 46 L N 4.487 125.789 121.223 0.131 0.000 2.321 46 L HA 0.451 4.791 4.340 0.000 0.000 0.272 46 L C -0.452 176.466 176.870 0.080 0.000 1.050 46 L CA -0.108 54.796 54.840 0.107 0.000 0.893 46 L CB -0.565 41.526 42.059 0.054 0.000 1.272 46 L HN 0.678 nan 8.230 nan 0.000 0.435 47 N N 3.750 122.501 118.700 0.085 0.000 2.740 47 N HA -0.200 4.540 4.740 0.000 0.000 0.248 47 N C 0.955 176.529 175.510 0.106 0.000 1.062 47 N CA 0.740 53.841 53.050 0.084 0.000 0.704 47 N CB -1.103 37.411 38.487 0.046 0.000 0.968 47 N HN 1.087 nan 8.380 nan 0.000 0.547 48 G N -1.241 107.646 108.800 0.145 0.000 2.399 48 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 48 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 48 G C -0.299 174.660 174.900 0.098 0.000 1.096 48 G CA 0.248 45.439 45.100 0.152 0.000 0.650 48 G HN 0.474 nan 8.290 nan 0.000 0.512 49 D N 3.712 124.160 120.400 0.080 0.000 2.210 49 D HA 0.529 5.169 4.640 0.000 0.000 0.249 49 D C -1.901 174.435 176.300 0.060 0.000 1.078 49 D CA -1.098 52.944 54.000 0.069 0.000 0.875 49 D CB 1.819 42.673 40.800 0.090 0.000 1.175 49 D HN 0.200 nan 8.370 nan 0.000 0.440 50 P HA 0.058 nan 4.420 nan 0.000 0.268 50 P C -1.066 176.287 177.300 0.088 0.000 1.204 50 P CA -0.167 62.923 63.100 -0.017 0.000 0.768 50 P CB 0.351 32.008 31.700 -0.072 0.000 0.842 51 F N 3.228 123.144 119.950 -0.056 0.000 2.460 51 F HA 0.286 4.813 4.527 0.000 0.000 0.341 51 F C 0.010 175.764 175.800 -0.078 0.000 1.130 51 F CA -0.464 57.527 58.000 -0.015 0.000 0.962 51 F CB 1.386 40.437 39.000 0.085 0.000 1.171 51 F HN 0.248 nan 8.300 nan 0.000 0.436 52 S N 4.147 119.590 115.700 -0.429 0.000 2.474 52 S HA 0.656 5.126 4.470 0.000 0.000 0.276 52 S C 0.405 174.822 174.600 -0.304 0.000 1.227 52 S CA -0.368 57.627 58.200 -0.341 0.000 1.050 52 S CB 0.973 63.973 63.200 -0.333 0.000 0.939 52 S HN 0.925 nan 8.310 nan 0.000 0.490 53 G N 2.424 111.152 108.800 -0.120 0.000 2.563 53 G HA2 0.553 4.513 3.960 0.000 0.000 0.283 53 G HA3 0.553 4.513 3.960 0.000 0.000 0.283 53 G C -2.818 172.019 174.900 -0.105 0.000 1.309 53 G CA -2.033 43.114 45.100 0.078 0.000 1.022 53 G HN 0.568 nan 8.290 nan 0.000 0.501 54 P HA 0.083 nan 4.420 nan 0.000 0.264 54 P C -0.400 176.495 177.300 -0.676 0.000 1.183 54 P CA 0.202 63.128 63.100 -0.290 0.000 0.763 54 P CB 0.416 32.028 31.700 -0.148 0.000 0.807 55 K N 3.168 123.237 120.400 -0.552 0.000 2.276 55 K HA 0.166 4.486 4.320 0.000 0.000 0.285 55 K C 0.031 176.252 176.600 -0.632 0.000 1.062 55 K CA -0.089 55.878 56.287 -0.534 0.000 0.918 55 K CB 0.456 32.776 32.500 -0.301 0.000 1.055 55 K HN 0.542 nan 8.250 nan 0.000 0.477 56 H N 1.760 120.645 119.070 -0.308 0.000 2.369 56 H HA 0.091 4.647 4.556 0.000 0.000 0.228 56 H C 0.355 175.587 175.328 -0.160 0.000 1.548 56 H CA -0.385 55.465 56.048 -0.331 0.000 1.275 56 H CB -0.113 29.242 29.762 -0.678 0.000 1.549 56 H HN 0.503 nan 8.280 nan 0.000 0.542 57 T N -0.698 113.815 114.554 -0.068 0.000 2.882 57 T HA 0.438 4.788 4.350 0.000 0.000 0.287 57 T C 0.781 175.466 174.700 -0.025 0.000 1.014 57 T CA -0.797 61.273 62.100 -0.049 0.000 1.049 57 T CB 1.863 70.684 68.868 -0.079 0.000 1.001 57 T HN 0.382 nan 8.240 nan 0.000 0.525 58 S N 0.732 116.407 115.700 -0.041 0.000 2.607 58 S HA 0.457 4.927 4.470 0.000 0.000 0.303 58 S C 0.681 175.228 174.600 -0.089 0.000 1.086 58 S CA -1.140 57.023 58.200 -0.061 0.000 0.995 58 S CB 1.907 65.047 63.200 -0.099 0.000 1.084 58 S HN 0.780 nan 8.310 nan 0.000 0.507 59 K N 0.382 120.735 120.400 -0.078 0.000 2.155 59 K HA 0.136 4.456 4.320 0.000 0.000 0.203 59 K C 0.179 176.723 176.600 -0.094 0.000 1.052 59 K CA 0.303 56.550 56.287 -0.066 0.000 0.948 59 K CB -0.435 32.042 32.500 -0.039 0.000 0.728 59 K HN 0.430 nan 8.250 nan 0.000 0.448 60 L N 3.846 124.964 121.223 -0.175 0.000 2.720 60 L HA -0.061 4.279 4.340 0.000 0.000 0.289 60 L C -1.833 174.971 176.870 -0.110 0.000 1.232 60 L CA -0.050 54.654 54.840 -0.227 0.000 0.915 60 L CB -0.606 41.038 42.059 -0.692 0.000 1.184 60 L HN 0.090 nan 8.230 nan 0.000 0.491 61 P HA 0.024 nan 4.420 nan 0.000 0.238 61 P C -0.595 176.881 177.300 0.293 0.000 1.729 61 P CA 0.026 63.204 63.100 0.130 0.000 1.055 61 P CB -0.135 31.624 31.700 0.098 0.000 1.980 62 Y N 0.858 121.141 120.300 -0.028 0.000 2.392 62 Y HA 0.436 4.986 4.550 0.000 0.000 0.323 62 Y C 1.452 177.267 175.900 -0.142 0.000 1.291 62 Y CA -1.699 56.354 58.100 -0.078 0.000 1.345 62 Y CB 0.290 38.719 38.460 -0.052 0.000 1.320 62 Y HN 0.043 nan 8.280 nan 0.000 0.518 63 K N 1.370 121.664 120.400 -0.176 0.000 2.339 63 K HA 0.354 4.674 4.320 0.000 0.000 0.286 63 K C -0.443 176.055 176.600 -0.171 0.000 1.050 63 K CA -0.461 55.680 56.287 -0.242 0.000 0.956 63 K CB -0.743 31.485 32.500 -0.453 0.000 0.990 63 K HN 0.751 nan 8.250 nan 0.000 0.475 64 N N -0.388 118.290 118.700 -0.037 0.000 2.476 64 N HA 0.636 5.377 4.740 0.000 0.000 0.275 64 N C -0.885 174.662 175.510 0.061 0.000 1.190 64 N CA -0.405 52.654 53.050 0.015 0.000 0.977 64 N CB 1.982 40.462 38.487 -0.012 0.000 1.200 64 N HN 0.530 nan 8.380 nan 0.000 0.515 65 V N -0.429 119.503 119.914 0.030 0.000 3.000 65 V HA 0.407 4.527 4.120 0.000 0.000 0.300 65 V C -1.713 174.323 176.094 -0.097 0.000 1.251 65 V CA -0.752 61.565 62.300 0.027 0.000 0.972 65 V CB 1.713 33.609 31.823 0.121 0.000 1.065 65 V HN 0.545 nan 8.190 nan 0.000 0.431 66 K N 5.694 126.046 120.400 -0.081 0.000 2.182 66 K HA 0.671 4.991 4.320 0.000 0.000 0.262 66 K C -1.047 175.454 176.600 -0.165 0.000 0.957 66 K CA -0.604 55.591 56.287 -0.154 0.000 0.842 66 K CB 2.069 34.501 32.500 -0.113 0.000 1.099 66 K HN 0.657 nan 8.250 nan 0.000 0.438 67 I N 3.261 123.640 120.570 -0.319 0.000 2.405 67 I HA 0.134 4.304 4.170 0.000 0.000 0.280 67 I C -0.408 175.486 176.117 -0.372 0.000 1.027 67 I CA -0.404 60.622 61.300 -0.456 0.000 1.161 67 I CB 1.244 38.715 38.000 -0.883 0.000 1.300 67 I HN 0.436 nan 8.210 nan 0.000 0.463 68 E N 6.528 126.635 120.200 -0.155 0.000 2.089 68 E HA 0.320 4.670 4.350 0.000 0.000 0.284 68 E C -0.778 175.819 176.600 -0.005 0.000 1.023 68 E CA -0.713 55.638 56.400 -0.082 0.000 0.819 68 E CB 1.300 30.991 29.700 -0.014 0.000 1.076 68 E HN 0.335 nan 8.360 nan 0.000 0.396 69 L N 2.549 123.761 121.223 -0.018 0.000 2.371 69 L HA 0.158 4.498 4.340 0.000 0.000 0.272 69 L C 1.086 178.041 176.870 0.142 0.000 1.124 69 L CA 0.112 55.005 54.840 0.089 0.000 0.816 69 L CB 0.205 42.329 42.059 0.109 0.000 1.129 69 L HN 0.562 nan 8.230 nan 0.000 0.448 70 K N 4.291 124.779 120.400 0.146 0.000 2.480 70 K HA 0.073 4.393 4.320 0.000 0.000 0.241 70 K C -0.197 176.507 176.600 0.174 0.000 1.261 70 K CA -0.216 56.151 56.287 0.134 0.000 1.193 70 K CB -1.218 31.334 32.500 0.087 0.000 1.598 70 K HN 0.432 nan 8.250 nan 0.000 0.278 71 F N 2.788 122.781 119.950 0.071 0.000 2.563 71 F HA 0.257 4.785 4.527 0.000 0.000 0.363 71 F C -0.824 175.027 175.800 0.084 0.000 1.123 71 F CA -1.580 56.478 58.000 0.096 0.000 1.307 71 F CB 1.441 40.494 39.000 0.088 0.000 1.115 71 F HN 0.332 nan 8.300 nan 0.000 0.592 72 P HA 0.115 nan 4.420 nan 0.000 0.272 72 P C -0.071 177.067 177.300 -0.270 0.000 1.408 72 P CA 0.213 62.674 63.100 -1.065 0.000 0.996 72 P CB 0.309 31.138 31.700 -1.452 0.000 1.481 73 D N 0.500 120.845 120.400 -0.091 0.000 2.234 73 D HA -0.040 4.601 4.640 0.000 0.000 0.205 73 D C 0.628 176.926 176.300 -0.004 0.000 0.962 73 D CA 0.911 54.907 54.000 -0.007 0.000 0.855 73 D CB 0.729 41.522 40.800 -0.011 0.000 0.951 73 D HN 0.431 nan 8.370 nan 0.000 0.500 74 E N 0.105 120.313 120.200 0.012 0.000 2.183 74 E HA 0.404 4.755 4.350 0.000 0.000 0.271 74 E C -1.238 175.399 176.600 0.062 0.000 0.919 74 E CA -0.607 55.748 56.400 -0.076 0.000 0.781 74 E CB 1.102 30.806 29.700 0.006 0.000 1.140 74 E HN -0.105 nan 8.360 nan 0.000 0.402 75 F N 1.358 121.381 119.950 0.121 0.000 2.645 75 F HA 0.435 4.962 4.527 0.000 0.000 0.310 75 F C -1.467 174.432 175.800 0.165 0.000 1.102 75 F CA -1.586 56.507 58.000 0.154 0.000 0.952 75 F CB 0.403 39.486 39.000 0.138 0.000 1.326 75 F HN 0.165 nan 8.300 nan 0.000 0.456 76 L N 2.142 123.622 121.223 0.429 0.000 2.540 76 L HA 0.110 4.450 4.340 0.000 0.000 0.276 76 L C 1.144 178.248 176.870 0.390 0.000 1.212 76 L CA 0.579 55.639 54.840 0.366 0.000 0.893 76 L CB 0.112 42.409 42.059 0.397 0.000 1.138 76 L HN 0.995 nan 8.230 nan 0.000 0.491 77 E N 0.611 120.973 120.200 0.269 0.000 2.601 77 E HA 0.204 4.554 4.350 0.000 0.000 0.219 77 E C 0.020 176.722 176.600 0.169 0.000 0.964 77 E CA -0.152 56.394 56.400 0.244 0.000 1.050 77 E CB 0.759 30.560 29.700 0.169 0.000 1.068 77 E HN 0.385 nan 8.360 nan 0.000 0.496 78 S N 0.105 115.904 115.700 0.165 0.000 2.548 78 S HA 0.455 4.925 4.470 0.000 0.000 0.278 78 S C -1.743 172.903 174.600 0.076 0.000 1.150 78 S CA -0.608 57.645 58.200 0.088 0.000 0.907 78 S CB 1.940 65.168 63.200 0.046 0.000 1.108 78 S HN 0.066 nan 8.310 nan 0.000 0.459 79 V N 4.153 124.050 119.914 -0.029 0.000 2.525 79 V HA 0.837 4.957 4.120 0.000 0.000 0.299 79 V C -0.224 175.645 176.094 -0.375 0.000 1.034 79 V CA -0.340 61.877 62.300 -0.138 0.000 0.863 79 V CB 1.466 33.302 31.823 0.021 0.000 0.999 79 V HN 1.063 nan 8.190 nan 0.000 0.423 80 S N 2.858 118.204 115.700 -0.590 0.000 2.651 80 S HA 1.046 5.516 4.470 0.000 0.000 0.279 80 S C -0.319 173.550 174.600 -1.219 0.000 1.148 80 S CA -0.151 57.424 58.200 -1.042 0.000 0.837 80 S CB 2.514 65.303 63.200 -0.684 0.000 1.138 80 S HN 1.615 nan 8.310 nan 0.000 0.478 81 G N -0.421 107.325 108.800 -1.756 0.000 2.321 81 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 81 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 81 G C -2.594 171.775 174.900 -0.885 0.000 1.287 81 G CA -0.697 43.805 45.100 -0.996 0.000 0.846 81 G HN 0.623 nan 8.290 nan 0.000 0.508 82 Y N -0.650 119.629 120.300 -0.035 0.000 2.485 82 Y HA 0.772 5.322 4.550 0.000 0.000 0.345 82 Y C 0.474 176.500 175.900 0.211 0.000 0.998 82 Y CA -0.539 57.636 58.100 0.125 0.000 1.059 82 Y CB 2.834 41.348 38.460 0.090 0.000 1.234 82 Y HN 0.577 nan 8.280 nan 0.000 0.461 83 T N 1.327 116.115 114.554 0.390 0.000 2.886 83 T HA 0.821 5.171 4.350 0.000 0.000 0.292 83 T C -0.673 174.155 174.700 0.214 0.000 1.012 83 T CA -0.356 61.905 62.100 0.268 0.000 0.982 83 T CB 0.922 69.927 68.868 0.229 0.000 1.018 83 T HN 0.998 nan 8.240 nan 0.000 0.451 84 G N 4.214 113.110 108.800 0.160 0.000 2.519 84 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 84 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 84 G C -3.413 171.569 174.900 0.136 0.000 1.507 84 G CA -0.937 44.246 45.100 0.137 0.000 0.806 84 G HN 0.567 nan 8.290 nan 0.000 0.523 85 P HA 0.285 nan 4.420 nan 0.000 0.272 85 P C -1.001 176.458 177.300 0.266 0.000 1.230 85 P CA -0.201 62.999 63.100 0.167 0.000 0.788 85 P CB 1.182 32.957 31.700 0.126 0.000 0.949 86 F N 1.158 121.152 119.950 0.072 0.000 2.444 86 F HA 0.143 4.670 4.527 0.000 0.000 0.342 86 F C 1.464 177.301 175.800 0.062 0.000 1.121 86 F CA -0.555 57.490 58.000 0.076 0.000 0.997 86 F CB 1.698 40.757 39.000 0.098 0.000 1.130 86 F HN 0.314 nan 8.300 nan 0.000 0.454 87 S N 4.417 120.111 115.700 -0.009 0.000 2.325 87 S HA -0.098 4.372 4.470 0.000 0.000 0.214 87 S C 2.227 176.592 174.600 -0.391 0.000 1.031 87 S CA 0.675 58.783 58.200 -0.152 0.000 0.972 87 S CB -0.660 62.505 63.200 -0.059 0.000 0.908 87 S HN 0.790 nan 8.310 nan 0.000 0.453 88 A N 2.120 124.543 122.820 -0.662 0.000 1.954 88 A HA -0.079 4.241 4.320 0.000 0.000 0.222 88 A C 1.552 178.858 177.584 -0.463 0.000 1.199 88 A CA 1.494 53.195 52.037 -0.560 0.000 0.657 88 A CB -1.151 17.470 19.000 -0.632 0.000 0.823 88 A HN 0.572 nan 8.150 nan 0.000 0.463 89 L N 0.223 121.088 121.223 -0.597 0.000 2.598 89 L HA 0.359 4.699 4.340 0.000 0.000 0.241 89 L C 0.865 177.680 176.870 -0.092 0.000 1.244 89 L CA -0.401 54.319 54.840 -0.199 0.000 1.198 89 L CB -0.261 41.799 42.059 0.001 0.000 1.448 89 L HN 0.377 nan 8.230 nan 0.000 0.406 90 A N 1.494 124.261 122.820 -0.088 0.000 2.134 90 A HA -0.043 4.277 4.320 0.000 0.000 0.327 90 A C 0.693 178.278 177.584 0.001 0.000 1.194 90 A CA 1.332 53.346 52.037 -0.038 0.000 1.405 90 A CB -0.796 18.186 19.000 -0.029 0.000 0.704 90 A HN 0.597 nan 8.150 nan 0.000 0.342 91 T N 1.907 116.475 114.554 0.024 0.000 3.032 91 T HA 0.612 4.962 4.350 0.000 0.000 0.312 91 T C -1.467 173.265 174.700 0.053 0.000 1.078 91 T CA -0.606 61.521 62.100 0.044 0.000 1.028 91 T CB 1.871 70.780 68.868 0.068 0.000 1.091 91 T HN 0.224 nan 8.240 nan 0.000 0.457 92 P HA 0.086 nan 4.420 nan 0.000 0.223 92 P C 0.740 178.072 177.300 0.053 0.000 1.151 92 P CA 0.509 63.635 63.100 0.043 0.000 0.787 92 P CB 0.112 31.831 31.700 0.031 0.000 0.788 93 T N 0.291 114.880 114.554 0.058 0.000 2.918 93 T HA 0.425 4.775 4.350 0.000 0.000 0.283 93 T C -2.602 172.146 174.700 0.081 0.000 1.001 93 T CA -2.293 59.843 62.100 0.059 0.000 1.041 93 T CB 0.657 69.550 68.868 0.043 0.000 1.028 93 T HN -0.190 nan 8.240 nan 0.000 0.511 94 P HA 0.320 nan 4.420 nan 0.000 0.269 94 P C -1.245 176.111 177.300 0.095 0.000 1.215 94 P CA -0.300 62.854 63.100 0.090 0.000 0.780 94 P CB 0.574 32.320 31.700 0.076 0.000 0.898 95 V N 1.828 121.810 119.914 0.112 0.000 3.007 95 V HA 0.260 4.380 4.120 0.000 0.000 0.311 95 V C -0.317 175.843 176.094 0.110 0.000 1.120 95 V CA -0.982 61.383 62.300 0.109 0.000 0.980 95 V CB 2.525 34.431 31.823 0.137 0.000 1.033 95 V HN 0.419 nan 8.190 nan 0.000 0.429 96 V N 4.088 124.068 119.914 0.110 0.000 2.397 96 V HA 0.342 4.462 4.120 0.000 0.000 0.262 96 V C 1.168 177.343 176.094 0.136 0.000 1.047 96 V CA 0.160 62.549 62.300 0.147 0.000 1.003 96 V CB 0.541 32.448 31.823 0.140 0.000 1.037 96 V HN 0.856 nan 8.190 nan 0.000 0.480 97 R N 3.770 124.351 120.500 0.134 0.000 2.080 97 R HA 0.187 4.527 4.340 0.000 0.000 0.222 97 R C 1.091 177.461 176.300 0.117 0.000 1.107 97 R CA 1.167 57.304 56.100 0.062 0.000 0.980 97 R CB -0.194 30.127 30.300 0.036 0.000 0.879 97 R HN 0.752 nan 8.270 nan 0.000 0.439 98 S N -0.256 115.556 115.700 0.187 0.000 2.568 98 S HA 0.631 5.101 4.470 0.000 0.000 0.293 98 S C -1.578 173.099 174.600 0.129 0.000 1.089 98 S CA -0.686 57.618 58.200 0.174 0.000 0.945 98 S CB 1.157 64.496 63.200 0.230 0.000 1.077 98 S HN -0.001 nan 8.310 nan 0.000 0.485 99 L N 2.620 123.906 121.223 0.104 0.000 2.455 99 L HA 0.780 5.120 4.340 0.000 0.000 0.264 99 L C -0.776 176.074 176.870 -0.034 0.000 0.968 99 L CA 0.186 55.023 54.840 -0.004 0.000 0.827 99 L CB 2.129 44.274 42.059 0.143 0.000 1.317 99 L HN 0.893 nan 8.230 nan 0.000 0.407 100 T N 2.058 116.434 114.554 -0.296 0.000 3.071 100 T HA 0.691 5.041 4.350 0.000 0.000 0.311 100 T C -1.135 173.410 174.700 -0.258 0.000 1.042 100 T CA -0.298 61.732 62.100 -0.117 0.000 1.028 100 T CB 0.352 69.169 68.868 -0.086 0.000 1.068 100 T HN 0.161 nan 8.240 nan 0.000 0.451 101 F N 2.275 122.367 119.950 0.237 0.000 2.470 101 F HA 0.809 5.336 4.527 0.000 0.000 0.329 101 F C 0.481 176.439 175.800 0.263 0.000 1.072 101 F CA -1.053 57.089 58.000 0.236 0.000 0.989 101 F CB 1.904 41.045 39.000 0.235 0.000 1.193 101 F HN 0.466 nan 8.300 nan 0.000 0.481 102 K N 0.761 121.384 120.400 0.372 0.000 2.507 102 K HA 0.440 4.760 4.320 0.000 0.000 0.252 102 K C -0.649 176.094 176.600 0.239 0.000 0.943 102 K CA -0.514 55.922 56.287 0.250 0.000 0.808 102 K CB 1.501 34.075 32.500 0.123 0.000 1.142 102 K HN 0.766 nan 8.250 nan 0.000 0.426 103 T N -0.533 114.147 114.554 0.211 0.000 2.927 103 T HA 0.179 4.529 4.350 0.000 0.000 0.281 103 T C 1.075 175.754 174.700 -0.034 0.000 0.998 103 T CA -0.415 61.752 62.100 0.112 0.000 1.019 103 T CB 1.013 69.967 68.868 0.143 0.000 1.061 103 T HN 0.715 nan 8.240 nan 0.000 0.518 104 N N 0.660 119.223 118.700 -0.229 0.000 2.364 104 N HA -0.130 4.610 4.740 0.000 0.000 0.183 104 N C 1.195 176.595 175.510 -0.184 0.000 1.022 104 N CA 0.198 53.080 53.050 -0.280 0.000 0.883 104 N CB -0.109 37.973 38.487 -0.675 0.000 0.965 104 N HN 0.338 nan 8.380 nan 0.000 0.438 105 K N -0.041 120.267 120.400 -0.153 0.000 2.551 105 K HA 0.074 4.394 4.320 0.000 0.000 0.192 105 K C 1.235 177.801 176.600 -0.057 0.000 1.027 105 K CA 0.678 56.911 56.287 -0.090 0.000 1.059 105 K CB 0.003 32.463 32.500 -0.066 0.000 0.831 105 K HN 0.541 nan 8.250 nan 0.000 0.508 106 G N 1.505 110.277 108.800 -0.047 0.000 2.241 106 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 106 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 106 G C 0.036 174.904 174.900 -0.053 0.000 0.998 106 G CA -0.153 44.923 45.100 -0.040 0.000 0.621 106 G HN 0.356 nan 8.290 nan 0.000 0.519 107 R N 1.491 121.954 120.500 -0.062 0.000 2.449 107 R HA 0.462 4.802 4.340 0.000 0.000 0.296 107 R C 0.428 176.642 176.300 -0.143 0.000 1.047 107 R CA 0.912 56.921 56.100 -0.152 0.000 1.018 107 R CB 0.691 30.885 30.300 -0.176 0.000 0.962 107 R HN 0.319 nan 8.270 nan 0.000 0.428 108 T N 1.888 116.315 114.554 -0.212 0.000 2.792 108 T HA 0.383 4.733 4.350 0.000 0.000 0.280 108 T C -0.585 174.000 174.700 -0.192 0.000 0.990 108 T CA -0.765 61.293 62.100 -0.071 0.000 0.960 108 T CB 0.521 69.369 68.868 -0.034 0.000 0.939 108 T HN 0.323 nan 8.240 nan 0.000 0.439 109 F N 3.736 123.769 119.950 0.137 0.000 2.406 109 F HA 0.472 4.999 4.527 0.000 0.000 0.358 109 F C 1.704 177.500 175.800 -0.008 0.000 1.161 109 F CA -0.589 57.511 58.000 0.165 0.000 1.185 109 F CB -0.013 39.206 39.000 0.365 0.000 1.421 109 F HN 0.962 nan 8.300 nan 0.000 0.576 110 G N 4.597 113.325 108.800 -0.120 0.000 2.601 110 G HA2 -0.127 3.833 3.960 0.000 0.000 0.234 110 G HA3 -0.127 3.833 3.960 0.000 0.000 0.234 110 G C -2.278 172.310 174.900 -0.520 0.000 0.913 110 G CA -1.061 43.868 45.100 -0.285 0.000 0.933 110 G HN 0.404 nan 8.290 nan 0.000 0.414 111 P HA -0.038 nan 4.420 nan 0.000 0.258 111 P C -0.913 176.120 177.300 -0.445 0.000 1.172 111 P CA 0.655 63.600 63.100 -0.258 0.000 0.762 111 P CB 0.099 31.733 31.700 -0.111 0.000 0.764 112 Y N 2.541 122.729 120.300 -0.187 0.000 2.330 112 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 112 Y C 1.467 177.242 175.900 -0.208 0.000 1.036 112 Y CA 0.500 58.294 58.100 -0.510 0.000 1.125 112 Y CB 1.326 39.439 38.460 -0.579 0.000 1.194 112 Y HN 0.831 nan 8.280 nan 0.000 0.469 113 G N 2.395 111.230 108.800 0.059 0.000 2.690 113 G HA2 -0.173 3.788 3.960 0.000 0.000 0.686 113 G HA3 -0.173 3.788 3.960 0.000 0.000 0.686 113 G C -1.394 173.544 174.900 0.063 0.000 1.277 113 G CA -1.274 43.924 45.100 0.163 0.000 0.799 113 G HN 0.543 nan 8.290 nan 0.000 0.613 114 D N 0.811 121.220 120.400 0.016 0.000 2.472 114 D HA 0.243 4.883 4.640 0.000 0.000 0.237 114 D C 1.019 177.297 176.300 -0.037 0.000 1.141 114 D CA 0.547 54.533 54.000 -0.025 0.000 0.875 114 D CB 0.709 41.479 40.800 -0.050 0.000 1.192 114 D HN 0.471 nan 8.370 nan 0.000 0.450 115 E N 1.841 121.975 120.200 -0.110 0.000 2.122 115 E HA 0.105 4.455 4.350 0.000 0.000 0.288 115 E C -0.189 175.981 176.600 -0.716 0.000 1.260 115 E CA -0.242 55.986 56.400 -0.287 0.000 1.344 115 E CB 0.077 29.666 29.700 -0.184 0.000 1.337 115 E HN 0.445 nan 8.360 nan 0.000 0.484 116 E N -0.054 119.867 120.200 -0.466 0.000 2.343 116 E HA 0.760 5.110 4.350 0.000 0.000 0.270 116 E C 0.253 176.765 176.600 -0.148 0.000 0.895 116 E CA -1.160 55.017 56.400 -0.370 0.000 0.767 116 E CB 2.205 31.806 29.700 -0.165 0.000 1.248 116 E HN 0.202 nan 8.360 nan 0.000 0.440 117 G N 0.676 109.451 108.800 -0.042 0.000 2.352 117 G HA2 -0.034 3.926 3.960 0.000 0.000 0.324 117 G HA3 -0.034 3.926 3.960 0.000 0.000 0.324 117 G C -0.706 174.343 174.900 0.249 0.000 1.249 117 G CA -0.446 44.728 45.100 0.123 0.000 1.053 117 G HN 0.829 nan 8.290 nan 0.000 0.492 118 T N -0.515 114.207 114.554 0.279 0.000 2.817 118 T HA 0.522 4.872 4.350 0.000 0.000 0.293 118 T C 0.003 174.945 174.700 0.404 0.000 0.964 118 T CA -0.058 62.223 62.100 0.301 0.000 1.085 118 T CB 0.446 69.439 68.868 0.208 0.000 0.921 118 T HN 1.098 nan 8.240 nan 0.000 0.502 119 Y N 5.926 126.343 120.300 0.196 0.000 2.336 119 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 119 Y C -0.545 175.299 175.900 -0.093 0.000 1.211 119 Y CA -1.218 56.794 58.100 -0.148 0.000 1.346 119 Y CB 0.419 38.762 38.460 -0.196 0.000 1.271 119 Y HN 0.677 nan 8.280 nan 0.000 0.538 120 F N 3.731 123.073 119.950 -1.014 0.000 2.591 120 F HA 0.560 5.087 4.527 0.000 0.000 0.309 120 F C -1.945 173.060 175.800 -1.325 0.000 1.098 120 F CA -1.273 56.161 58.000 -0.942 0.000 0.937 120 F CB 1.376 39.859 39.000 -0.861 0.000 1.250 120 F HN 0.463 nan 8.300 nan 0.000 0.447 121 N N 3.650 121.801 118.700 -0.914 0.000 2.478 121 N HA 0.494 5.234 4.740 0.000 0.000 0.291 121 N C -2.581 172.693 175.510 -0.394 0.000 1.090 121 N CA -0.620 51.950 53.050 -0.800 0.000 0.911 121 N CB 2.007 40.090 38.487 -0.673 0.000 1.546 121 N HN 0.961 nan 8.380 nan 0.000 0.500 122 L N 4.567 125.597 121.223 -0.321 0.000 2.313 122 L HA 0.702 5.043 4.340 0.000 0.000 0.273 122 L C -2.659 174.182 176.870 -0.047 0.000 1.028 122 L CA -1.787 52.978 54.840 -0.125 0.000 0.871 122 L CB 1.032 43.041 42.059 -0.082 0.000 1.242 122 L HN 0.514 nan 8.230 nan 0.000 0.434 123 P HA 0.345 nan 4.420 nan 0.000 0.287 123 P C -0.760 176.571 177.300 0.052 0.000 1.294 123 P CA 0.042 63.152 63.100 0.017 0.000 0.776 123 P CB 0.758 32.466 31.700 0.013 0.000 0.889 124 I N 3.037 123.655 120.570 0.080 0.000 2.297 124 I HA 0.177 4.347 4.170 0.000 0.000 0.291 124 I C 1.508 177.683 176.117 0.097 0.000 1.033 124 I CA -0.020 61.337 61.300 0.094 0.000 1.253 124 I CB 1.248 39.322 38.000 0.124 0.000 1.396 124 I HN 0.435 nan 8.210 nan 0.000 0.476 125 E N 4.933 125.178 120.200 0.075 0.000 2.190 125 E HA -0.038 4.312 4.350 0.000 0.000 0.191 125 E C 0.209 176.853 176.600 0.073 0.000 0.978 125 E CA 0.479 56.922 56.400 0.072 0.000 0.839 125 E CB 0.475 30.206 29.700 0.052 0.000 0.787 125 E HN 0.643 nan 8.360 nan 0.000 0.473 126 N N -0.639 118.096 118.700 0.058 0.000 2.542 126 N HA 0.423 5.163 4.740 0.000 0.000 0.288 126 N C -1.096 174.426 175.510 0.020 0.000 1.115 126 N CA 0.398 53.471 53.050 0.039 0.000 0.924 126 N CB 1.845 40.348 38.487 0.028 0.000 1.526 126 N HN 0.227 nan 8.380 nan 0.000 0.515 127 G N 0.760 109.554 108.800 -0.010 0.000 2.359 127 G HA2 0.308 4.268 3.960 0.000 0.000 0.314 127 G HA3 0.308 4.268 3.960 0.000 0.000 0.314 127 G C -2.578 172.289 174.900 -0.055 0.000 1.364 127 G CA -0.898 44.188 45.100 -0.023 0.000 0.978 127 G HN 0.446 nan 8.290 nan 0.000 0.615 128 L N 0.107 121.304 121.223 -0.044 0.000 2.408 128 L HA 0.629 4.969 4.340 0.000 0.000 0.268 128 L C 0.310 177.200 176.870 0.033 0.000 0.986 128 L CA -0.761 54.052 54.840 -0.045 0.000 0.820 128 L CB 1.796 43.799 42.059 -0.093 0.000 1.303 128 L HN 0.620 nan 8.230 nan 0.000 0.411 129 I N 3.468 124.086 120.570 0.080 0.000 2.494 129 I HA 0.051 4.221 4.170 0.000 0.000 0.289 129 I C 0.898 177.070 176.117 0.091 0.000 1.106 129 I CA 0.268 61.599 61.300 0.052 0.000 1.369 129 I CB 1.029 39.054 38.000 0.041 0.000 1.410 129 I HN 0.342 nan 8.210 nan 0.000 0.523 130 V N 6.327 126.293 119.914 0.088 0.000 3.578 130 V HA 0.469 4.589 4.120 0.000 0.000 0.290 130 V C 0.590 176.788 176.094 0.174 0.000 1.376 130 V CA 0.645 63.027 62.300 0.137 0.000 1.083 130 V CB 0.196 32.064 31.823 0.075 0.000 0.911 130 V HN 0.907 nan 8.190 nan 0.000 0.433 131 G N -0.857 108.049 108.800 0.176 0.000 2.411 131 G HA2 0.437 4.397 3.960 0.000 0.000 0.295 131 G HA3 0.437 4.397 3.960 0.000 0.000 0.295 131 G C -1.701 173.341 174.900 0.237 0.000 1.542 131 G CA -0.590 44.702 45.100 0.320 0.000 0.814 131 G HN -0.043 nan 8.290 nan 0.000 0.557 132 F N 0.418 120.741 119.950 0.622 0.000 2.523 132 F HA 0.834 5.361 4.527 0.000 0.000 0.329 132 F C 0.504 176.506 175.800 0.337 0.000 1.061 132 F CA -0.705 57.581 58.000 0.477 0.000 0.967 132 F CB 2.754 42.205 39.000 0.751 0.000 1.218 132 F HN 0.486 nan 8.300 nan 0.000 0.480 133 K N 0.791 121.234 120.400 0.072 0.000 2.502 133 K HA 0.818 5.138 4.320 0.000 0.000 0.257 133 K C -1.037 174.957 176.600 -1.010 0.000 0.938 133 K CA -0.599 55.467 56.287 -0.369 0.000 0.819 133 K CB 2.455 34.736 32.500 -0.364 0.000 1.333 133 K HN 0.884 nan 8.250 nan 0.000 0.434 134 G N 1.997 109.695 108.800 -1.836 0.000 2.342 134 G HA2 0.345 4.305 3.960 0.000 0.000 0.297 134 G HA3 0.345 4.305 3.960 0.000 0.000 0.297 134 G C -1.866 172.095 174.900 -1.564 0.000 1.313 134 G CA -0.956 43.208 45.100 -1.560 0.000 0.830 134 G HN 0.495 nan 8.290 nan 0.000 0.506 135 R N -0.248 119.859 120.500 -0.656 0.000 2.534 135 R HA 0.711 5.051 4.340 0.000 0.000 0.301 135 R C -1.168 175.218 176.300 0.143 0.000 0.961 135 R CA -0.632 55.325 56.100 -0.240 0.000 0.871 135 R CB 2.301 32.512 30.300 -0.148 0.000 1.170 135 R HN 0.435 nan 8.270 nan 0.000 0.446 136 T N 0.781 115.544 114.554 0.349 0.000 2.876 136 T HA 0.542 4.892 4.350 0.000 0.000 0.289 136 T C 0.125 174.931 174.700 0.177 0.000 1.014 136 T CA -0.445 61.833 62.100 0.297 0.000 0.986 136 T CB 2.016 71.083 68.868 0.330 0.000 1.021 136 T HN 0.786 nan 8.240 nan 0.000 0.458 137 G N 1.128 110.003 108.800 0.125 0.000 2.506 137 G HA2 0.218 4.178 3.960 0.000 0.000 0.188 137 G HA3 0.218 4.178 3.960 0.000 0.000 0.188 137 G C 0.123 175.064 174.900 0.068 0.000 1.780 137 G CA -0.047 45.107 45.100 0.089 0.000 0.727 137 G HN 0.568 nan 8.290 nan 0.000 0.784 138 D N -0.490 119.946 120.400 0.060 0.000 2.392 138 D HA 0.307 4.947 4.640 0.000 0.000 0.206 138 D C 0.746 177.056 176.300 0.017 0.000 1.046 138 D CA 0.268 54.285 54.000 0.028 0.000 0.865 138 D CB 1.012 41.832 40.800 0.034 0.000 0.969 138 D HN 0.004 nan 8.370 nan 0.000 0.509 139 L N -0.370 120.896 121.223 0.071 0.000 2.161 139 L HA 0.429 4.769 4.340 0.000 0.000 0.248 139 L C -0.616 176.331 176.870 0.128 0.000 1.088 139 L CA -0.923 53.971 54.840 0.089 0.000 0.987 139 L CB -0.146 42.000 42.059 0.144 0.000 1.563 139 L HN -0.186 nan 8.230 nan 0.000 0.472 140 L N 0.879 122.192 121.223 0.149 0.000 2.288 140 L HA 0.323 4.663 4.340 0.000 0.000 0.283 140 L C 0.552 177.488 176.870 0.111 0.000 1.072 140 L CA 0.280 55.216 54.840 0.160 0.000 0.862 140 L CB -0.235 41.919 42.059 0.158 0.000 1.245 140 L HN 0.441 nan 8.230 nan 0.000 0.432 141 D N 2.966 123.421 120.400 0.092 0.000 2.117 141 D HA 0.080 4.720 4.640 0.000 0.000 0.197 141 D C 0.454 176.759 176.300 0.008 0.000 0.987 141 D CA 1.792 55.824 54.000 0.054 0.000 0.829 141 D CB 0.218 41.040 40.800 0.037 0.000 0.961 141 D HN 0.630 nan 8.370 nan 0.000 0.460 142 A N -0.767 122.024 122.820 -0.049 0.000 2.609 142 A HA 0.697 5.017 4.320 0.000 0.000 0.291 142 A C -1.688 175.786 177.584 -0.184 0.000 1.096 142 A CA -0.602 51.368 52.037 -0.112 0.000 0.684 142 A CB 1.330 20.236 19.000 -0.158 0.000 1.282 142 A HN 0.094 nan 8.150 nan 0.000 0.412 143 I N 0.218 120.679 120.570 -0.182 0.000 2.656 143 I HA 0.705 4.875 4.170 0.000 0.000 0.292 143 I C 0.123 176.165 176.117 -0.124 0.000 1.144 143 I CA -0.215 60.972 61.300 -0.189 0.000 1.038 143 I CB 2.146 40.076 38.000 -0.117 0.000 1.244 143 I HN 0.964 nan 8.210 nan 0.000 0.420 144 G N 6.597 115.288 108.800 -0.182 0.000 2.816 144 G HA2 0.788 4.748 3.960 0.000 0.000 0.288 144 G HA3 0.788 4.748 3.960 0.000 0.000 0.288 144 G C -1.555 173.271 174.900 -0.123 0.000 1.334 144 G CA -0.624 44.349 45.100 -0.212 0.000 0.978 144 G HN 0.546 nan 8.290 nan 0.000 0.493 145 I N -0.228 120.217 120.570 -0.208 0.000 2.802 145 I HA 0.318 4.488 4.170 0.000 0.000 0.298 145 I C -1.133 174.795 176.117 -0.315 0.000 1.176 145 I CA -0.952 60.200 61.300 -0.246 0.000 1.025 145 I CB 2.792 40.767 38.000 -0.042 0.000 1.243 145 I HN 0.392 nan 8.210 nan 0.000 0.424 146 H N 6.522 125.541 119.070 -0.085 0.000 2.459 146 H HA 0.616 5.172 4.556 0.000 0.000 0.332 146 H C -0.843 174.458 175.328 -0.045 0.000 1.094 146 H CA -0.355 55.661 56.048 -0.054 0.000 1.224 146 H CB 1.863 31.601 29.762 -0.039 0.000 1.449 146 H HN 0.363 nan 8.280 nan 0.000 0.484 147 M N 1.461 121.116 119.600 0.091 0.000 2.644 147 M HA 0.473 4.953 4.480 0.000 0.000 0.304 147 M C -0.454 175.861 176.300 0.025 0.000 1.215 147 M CA -0.716 54.613 55.300 0.048 0.000 0.871 147 M CB 2.542 35.166 32.600 0.039 0.000 1.740 147 M HN 0.681 nan 8.290 nan 0.000 0.464 148 S N 0.596 116.301 115.700 0.009 0.000 2.615 148 S HA 0.673 5.143 4.470 0.000 0.000 0.268 148 S C -1.336 173.251 174.600 -0.022 0.000 1.146 148 S CA -1.193 57.002 58.200 -0.009 0.000 0.818 148 S CB 1.027 64.217 63.200 -0.017 0.000 1.111 148 S HN 0.456 nan 8.310 nan 0.000 0.465 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 149 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502