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 1vbo_1_E DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGPWG GPGGNGWDDG 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 0.000 174.533 174.600 -0.111 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 3 Q N -0.245 119.496 119.800 -0.099 0.000 2.496 3 Q HA 0.871 5.211 4.340 0.000 0.000 0.286 3 Q C -0.990 174.949 176.000 -0.102 0.000 1.103 3 Q CA -1.006 54.734 55.803 -0.105 0.000 0.813 3 Q CB 2.063 30.759 28.738 -0.070 0.000 1.444 3 Q HN 0.968 nan 8.270 nan 0.000 0.443 4 T N -2.158 112.338 114.554 -0.097 0.000 2.896 4 T HA 0.561 4.912 4.350 0.000 0.000 0.297 4 T C -0.148 174.556 174.700 0.006 0.000 1.108 4 T CA -0.856 61.210 62.100 -0.057 0.000 1.004 4 T CB 0.845 69.660 68.868 -0.088 0.000 1.159 4 T HN 0.576 nan 8.240 nan 0.000 0.499 5 I N 2.257 122.835 120.570 0.014 0.000 2.587 5 I HA 0.199 4.369 4.170 0.000 0.000 0.284 5 I C 0.261 176.410 176.117 0.053 0.000 1.134 5 I CA 0.363 61.674 61.300 0.019 0.000 1.410 5 I CB 0.600 38.606 38.000 0.010 0.000 1.392 5 I HN 0.699 nan 8.210 nan 0.000 0.545 6 T N 6.282 120.855 114.554 0.032 0.000 2.786 6 T HA 0.475 4.825 4.350 0.000 0.000 0.283 6 T C -0.369 174.272 174.700 -0.099 0.000 0.992 6 T CA -0.408 61.688 62.100 -0.006 0.000 0.954 6 T CB 1.754 70.639 68.868 0.028 0.000 0.934 6 T HN 0.191 nan 8.240 nan 0.000 0.440 7 V N 2.658 122.490 119.914 -0.136 0.000 2.769 7 V HA 0.913 5.034 4.120 0.000 0.000 0.312 7 V C 0.487 176.338 176.094 -0.405 0.000 1.061 7 V CA 0.467 62.655 62.300 -0.186 0.000 0.931 7 V CB 1.560 33.361 31.823 -0.037 0.000 1.010 7 V HN 1.296 nan 8.190 nan 0.000 0.433 8 G N 5.563 113.945 108.800 -0.697 0.000 2.795 8 G HA2 -0.075 3.885 3.960 0.000 0.000 0.664 8 G HA3 -0.075 3.885 3.960 0.000 0.000 0.664 8 G C -2.828 171.596 174.900 -0.792 0.000 1.381 8 G CA -0.521 43.748 45.100 -1.385 0.000 0.853 8 G HN 0.716 nan 8.290 nan 0.000 0.545 9 P HA 0.366 nan 4.420 nan 0.000 0.287 9 P C -0.664 176.234 177.300 -0.670 0.000 1.307 9 P CA -0.059 62.672 63.100 -0.616 0.000 0.777 9 P CB 0.475 31.932 31.700 -0.406 0.000 0.883 10 W N 2.977 124.021 121.300 -0.427 0.000 2.429 10 W HA 0.545 5.205 4.660 0.000 0.000 0.314 10 W C 0.682 176.964 176.519 -0.395 0.000 1.062 10 W CA 0.442 57.465 57.345 -0.535 0.000 1.211 10 W CB 2.262 31.020 29.460 -1.170 0.000 1.305 10 W HN 0.737 nan 8.180 nan 0.000 0.476 11 G N 1.171 109.936 108.800 -0.058 0.000 2.293 11 G HA2 0.256 4.216 3.960 0.000 0.000 0.282 11 G HA3 0.256 4.216 3.960 0.000 0.000 0.282 11 G C -0.715 174.167 174.900 -0.029 0.000 1.299 11 G CA -0.472 44.613 45.100 -0.024 0.000 1.018 11 G HN 0.689 nan 8.290 nan 0.000 0.478 12 G N -0.885 107.910 108.800 -0.009 0.000 2.552 12 G HA2 0.751 4.712 3.960 0.000 0.000 0.318 12 G HA3 0.751 4.712 3.960 0.000 0.000 0.318 12 G C -1.150 173.731 174.900 -0.030 0.000 1.240 12 G CA -0.300 44.796 45.100 -0.008 0.000 1.002 12 G HN 0.642 nan 8.290 nan 0.000 0.493 13 P HA 0.134 nan 4.420 nan 0.000 0.255 13 P C 1.019 178.312 177.300 -0.011 0.000 1.248 13 P CA 0.123 63.205 63.100 -0.031 0.000 0.807 13 P CB 0.363 32.047 31.700 -0.027 0.000 1.150 14 G N 0.106 108.911 108.800 0.009 0.000 2.683 14 G HA2 0.403 4.364 3.960 0.000 0.000 0.260 14 G HA3 0.403 4.364 3.960 0.000 0.000 0.260 14 G C 0.479 175.400 174.900 0.034 0.000 1.238 14 G CA 0.374 45.490 45.100 0.028 0.000 0.934 14 G HN 0.444 nan 8.290 nan 0.000 0.534 15 G N -0.524 108.307 108.800 0.052 0.000 2.697 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.240 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.240 15 G C -0.212 174.730 174.900 0.070 0.000 1.346 15 G CA 0.129 45.273 45.100 0.073 0.000 0.887 15 G HN 1.094 nan 8.290 nan 0.000 0.569 16 N N 0.127 118.893 118.700 0.111 0.000 2.362 16 N HA 0.560 5.300 4.740 0.000 0.000 0.298 16 N C 0.368 175.957 175.510 0.131 0.000 1.048 16 N CA -0.259 52.860 53.050 0.115 0.000 0.858 16 N CB 1.771 40.343 38.487 0.141 0.000 1.218 16 N HN 0.911 nan 8.380 nan 0.000 0.488 17 G N 1.489 110.320 108.800 0.052 0.000 2.442 17 G HA2 0.296 4.256 3.960 0.000 0.000 0.249 17 G HA3 0.296 4.256 3.960 0.000 0.000 0.249 17 G C -0.690 174.264 174.900 0.091 0.000 1.263 17 G CA -0.563 44.512 45.100 -0.043 0.000 0.846 17 G HN 0.660 nan 8.290 nan 0.000 0.555 18 W N 1.327 122.621 121.300 -0.009 0.000 3.083 18 W HA 0.670 5.330 4.660 0.000 0.000 0.333 18 W C -1.982 174.557 176.519 0.033 0.000 1.217 18 W CA -1.232 56.129 57.345 0.026 0.000 1.170 18 W CB 1.940 31.402 29.460 0.004 0.000 1.437 18 W HN 0.401 nan 8.180 nan 0.000 0.557 19 D N 1.267 121.929 120.400 0.435 0.000 2.736 19 D HA 0.157 4.797 4.640 0.000 0.000 0.243 19 D C -0.200 176.420 176.300 0.533 0.000 1.304 19 D CA -0.278 53.944 54.000 0.370 0.000 0.934 19 D CB 1.701 42.630 40.800 0.216 0.000 1.382 19 D HN 0.257 nan 8.370 nan 0.000 0.571 20 D N 1.955 122.776 120.400 0.701 0.000 2.317 20 D HA 0.255 4.895 4.640 0.000 0.000 0.211 20 D C 1.314 177.854 176.300 0.399 0.000 0.966 20 D CA 1.286 55.672 54.000 0.642 0.000 0.876 20 D CB 0.150 41.464 40.800 0.857 0.000 0.927 20 D HN 0.734 nan 8.370 nan 0.000 0.519 21 G N -0.622 108.332 108.800 0.257 0.000 2.587 21 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 21 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 21 G C -0.400 174.282 174.900 -0.362 0.000 1.327 21 G CA -0.364 44.648 45.100 -0.146 0.000 0.898 21 G HN 0.149 nan 8.290 nan 0.000 0.551 22 S N -0.503 114.771 115.700 -0.710 0.000 2.568 22 S HA 0.901 5.371 4.470 0.000 0.000 0.302 22 S C -0.887 173.092 174.600 -1.036 0.000 1.082 22 S CA -0.317 57.498 58.200 -0.643 0.000 1.009 22 S CB 1.626 64.550 63.200 -0.460 0.000 1.069 22 S HN 0.620 nan 8.310 nan 0.000 0.500 23 Y N -0.310 119.812 120.300 -0.297 0.000 3.175 23 Y HA 0.385 4.935 4.550 0.000 0.000 0.294 23 Y C 1.722 177.554 175.900 -0.113 0.000 1.750 23 Y CA -0.879 57.066 58.100 -0.258 0.000 1.054 23 Y CB 0.240 38.497 38.460 -0.338 0.000 1.465 23 Y HN 0.520 nan 8.280 nan 0.000 0.535 24 T N -0.569 114.069 114.554 0.141 0.000 3.051 24 T HA 0.456 4.806 4.350 0.000 0.000 0.255 24 T C 0.328 175.139 174.700 0.185 0.000 1.085 24 T CA 0.863 63.036 62.100 0.121 0.000 1.109 24 T CB 0.123 69.067 68.868 0.127 0.000 0.921 24 T HN 0.879 nan 8.240 nan 0.000 0.488 25 G N 0.262 109.179 108.800 0.195 0.000 2.340 25 G HA2 0.523 4.483 3.960 0.000 0.000 0.299 25 G HA3 0.523 4.483 3.960 0.000 0.000 0.299 25 G C -2.168 172.845 174.900 0.187 0.000 1.291 25 G CA -0.990 44.255 45.100 0.242 0.000 0.841 25 G HN 0.195 nan 8.290 nan 0.000 0.500 26 I N 0.381 121.058 120.570 0.178 0.000 2.436 26 I HA 0.466 4.636 4.170 0.000 0.000 0.289 26 I C 1.001 177.092 176.117 -0.042 0.000 1.010 26 I CA -0.721 60.627 61.300 0.079 0.000 1.098 26 I CB 2.473 40.579 38.000 0.177 0.000 1.266 26 I HN 0.595 nan 8.210 nan 0.000 0.434 27 R N 2.608 122.994 120.500 -0.189 0.000 2.121 27 R HA 0.231 4.571 4.340 0.000 0.000 0.206 27 R C 0.301 176.514 176.300 -0.146 0.000 1.094 27 R CA 0.375 56.377 56.100 -0.162 0.000 1.055 27 R CB 0.572 30.732 30.300 -0.234 0.000 0.964 27 R HN 0.570 nan 8.270 nan 0.000 0.473 28 Q N 0.446 120.107 119.800 -0.232 0.000 2.345 28 Q HA 0.442 4.782 4.340 0.000 0.000 0.275 28 Q C -1.709 174.059 176.000 -0.386 0.000 1.063 28 Q CA -0.501 55.137 55.803 -0.275 0.000 0.819 28 Q CB 2.164 30.765 28.738 -0.227 0.000 1.356 28 Q HN 0.065 nan 8.270 nan 0.000 0.418 29 I N 2.437 122.738 120.570 -0.449 0.000 2.436 29 I HA 0.385 4.555 4.170 0.000 0.000 0.289 29 I C -0.695 175.114 176.117 -0.515 0.000 1.010 29 I CA -0.551 60.396 61.300 -0.589 0.000 1.098 29 I CB 2.073 39.632 38.000 -0.736 0.000 1.266 29 I HN 0.548 nan 8.210 nan 0.000 0.434 30 E N 6.842 126.718 120.200 -0.540 0.000 2.155 30 E HA 0.570 4.920 4.350 0.000 0.000 0.264 30 E C -1.490 174.888 176.600 -0.370 0.000 0.886 30 E CA -0.730 55.440 56.400 -0.384 0.000 0.752 30 E CB 2.257 31.776 29.700 -0.302 0.000 1.133 30 E HN 0.389 nan 8.360 nan 0.000 0.414 31 L N 0.269 121.359 121.223 -0.221 0.000 2.376 31 L HA 0.729 5.069 4.340 0.000 0.000 0.258 31 L C -0.483 176.418 176.870 0.052 0.000 1.013 31 L CA -0.848 53.966 54.840 -0.044 0.000 0.822 31 L CB 1.819 43.935 42.059 0.094 0.000 1.388 31 L HN 0.325 nan 8.230 nan 0.000 0.413 32 S N 0.238 116.040 115.700 0.170 0.000 2.532 32 S HA 0.925 5.395 4.470 0.000 0.000 0.301 32 S C -0.964 173.882 174.600 0.410 0.000 1.083 32 S CA -0.411 57.925 58.200 0.226 0.000 1.025 32 S CB 1.427 64.731 63.200 0.174 0.000 1.056 32 S HN 1.310 nan 8.310 nan 0.000 0.494 33 Y N -0.372 120.029 120.300 0.167 0.000 2.670 33 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 33 Y C -0.397 175.292 175.900 -0.351 0.000 1.185 33 Y CA -0.990 57.130 58.100 0.034 0.000 1.053 33 Y CB 1.038 39.531 38.460 0.056 0.000 1.298 33 Y HN 0.871 nan 8.280 nan 0.000 0.459 34 K N -0.090 119.946 120.400 -0.607 0.000 2.775 34 K HA 0.233 4.553 4.320 0.000 0.000 0.291 34 K C 0.205 176.631 176.600 -0.290 0.000 2.450 34 K CA 0.430 56.307 56.287 -0.682 0.000 1.301 34 K CB 0.139 31.883 32.500 -1.261 0.000 2.963 34 K HN 0.726 nan 8.250 nan 0.000 0.554 35 E N 0.654 120.637 120.200 -0.362 0.000 2.452 35 E HA 0.319 4.669 4.350 0.000 0.000 0.197 35 E C -0.401 175.956 176.600 -0.406 0.000 1.022 35 E CA 0.255 56.502 56.400 -0.255 0.000 0.890 35 E CB 1.489 31.118 29.700 -0.118 0.000 0.918 35 E HN 0.362 nan 8.360 nan 0.000 0.496 36 A N -0.028 122.586 122.820 -0.342 0.000 2.567 36 A HA 0.620 4.940 4.320 0.000 0.000 0.289 36 A C -1.460 176.205 177.584 0.135 0.000 1.177 36 A CA -0.767 51.163 52.037 -0.179 0.000 0.694 36 A CB 0.811 19.592 19.000 -0.364 0.000 1.292 36 A HN 0.017 nan 8.150 nan 0.000 0.425 37 I N 1.196 121.891 120.570 0.208 0.000 2.365 37 I HA 0.479 4.649 4.170 0.000 0.000 0.291 37 I C 1.235 177.564 176.117 0.353 0.000 1.004 37 I CA 0.911 62.403 61.300 0.319 0.000 1.311 37 I CB 1.393 39.563 38.000 0.283 0.000 1.401 37 I HN 0.807 nan 8.210 nan 0.000 0.491 38 G N 3.641 112.690 108.800 0.415 0.000 2.548 38 G HA2 0.105 4.065 3.960 0.000 0.000 0.221 38 G HA3 0.105 4.065 3.960 0.000 0.000 0.221 38 G C 0.204 175.217 174.900 0.189 0.000 1.796 38 G CA -0.034 45.197 45.100 0.218 0.000 0.889 38 G HN 0.524 nan 8.290 nan 0.000 0.599 39 S N -0.302 115.493 115.700 0.159 0.000 2.592 39 S HA 0.568 5.038 4.470 0.000 0.000 0.271 39 S C -1.249 173.489 174.600 0.230 0.000 1.326 39 S CA -0.019 58.261 58.200 0.134 0.000 1.024 39 S CB 1.067 64.290 63.200 0.038 0.000 0.921 39 S HN 0.314 nan 8.310 nan 0.000 0.527 40 F N 1.926 121.883 119.950 0.012 0.000 2.722 40 F HA 0.470 4.997 4.527 0.000 0.000 0.336 40 F C -0.581 175.172 175.800 -0.079 0.000 1.216 40 F CA -0.127 57.869 58.000 -0.006 0.000 1.065 40 F CB 1.065 40.122 39.000 0.094 0.000 1.325 40 F HN 0.646 nan 8.300 nan 0.000 0.524 41 S N 4.702 120.075 115.700 -0.545 0.000 2.570 41 S HA 0.871 5.341 4.470 0.000 0.000 0.270 41 S C -1.636 172.602 174.600 -0.603 0.000 1.149 41 S CA -0.461 57.484 58.200 -0.423 0.000 0.837 41 S CB 1.540 64.537 63.200 -0.339 0.000 1.124 41 S HN 1.519 nan 8.310 nan 0.000 0.465 42 V N 0.563 120.188 119.914 -0.483 0.000 3.049 42 V HA 0.733 4.853 4.120 0.000 0.000 0.309 42 V C -1.811 173.931 176.094 -0.587 0.000 1.148 42 V CA -1.117 60.813 62.300 -0.616 0.000 0.990 42 V CB 1.824 33.194 31.823 -0.755 0.000 1.039 42 V HN 0.966 nan 8.190 nan 0.000 0.430 43 I N 5.208 125.468 120.570 -0.515 0.000 2.328 43 I HA 0.447 4.617 4.170 0.000 0.000 0.287 43 I C -0.498 175.382 176.117 -0.396 0.000 1.012 43 I CA -0.215 60.869 61.300 -0.360 0.000 1.195 43 I CB 0.750 38.600 38.000 -0.250 0.000 1.350 43 I HN 0.709 nan 8.210 nan 0.000 0.464 44 Y N 3.552 123.744 120.300 -0.181 0.000 2.392 44 Y HA 0.267 4.817 4.550 0.000 0.000 0.323 44 Y C 0.626 176.393 175.900 -0.222 0.000 1.291 44 Y CA -0.499 57.461 58.100 -0.233 0.000 1.345 44 Y CB 0.713 38.856 38.460 -0.530 0.000 1.320 44 Y HN 0.480 nan 8.280 nan 0.000 0.518 45 D N 0.640 120.992 120.400 -0.079 0.000 2.193 45 D HA 0.389 5.030 4.640 0.000 0.000 0.244 45 D C -1.725 174.574 176.300 -0.000 0.000 1.064 45 D CA -0.438 53.429 54.000 -0.222 0.000 0.845 45 D CB 0.950 41.321 40.800 -0.716 0.000 1.148 45 D HN 0.335 nan 8.370 nan 0.000 0.464 46 L N 4.128 125.379 121.223 0.047 0.000 2.384 46 L HA 0.446 4.786 4.340 0.000 0.000 0.261 46 L C -0.624 176.286 176.870 0.066 0.000 1.024 46 L CA -0.237 54.641 54.840 0.062 0.000 0.899 46 L CB -0.181 41.898 42.059 0.032 0.000 1.243 46 L HN 0.704 nan 8.230 nan 0.000 0.449 47 N N 3.848 122.592 118.700 0.073 0.000 2.740 47 N HA -0.202 4.538 4.740 0.000 0.000 0.248 47 N C 0.956 176.528 175.510 0.104 0.000 1.062 47 N CA 0.794 53.893 53.050 0.082 0.000 0.704 47 N CB -0.997 37.521 38.487 0.051 0.000 0.968 47 N HN 1.139 nan 8.380 nan 0.000 0.547 48 G N -1.482 107.404 108.800 0.143 0.000 2.234 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 48 G C -0.367 174.602 174.900 0.116 0.000 0.997 48 G CA 0.328 45.527 45.100 0.164 0.000 0.623 48 G HN 0.493 nan 8.290 nan 0.000 0.514 49 D N 1.524 121.974 120.400 0.084 0.000 2.248 49 D HA 0.592 5.232 4.640 0.000 0.000 0.246 49 D C -2.413 173.921 176.300 0.057 0.000 1.027 49 D CA -1.342 52.700 54.000 0.071 0.000 0.853 49 D CB 1.971 42.823 40.800 0.087 0.000 1.243 49 D HN 0.037 nan 8.370 nan 0.000 0.462 50 P HA 0.197 nan 4.420 nan 0.000 0.269 50 P C -1.108 176.245 177.300 0.088 0.000 1.209 50 P CA -0.124 62.977 63.100 0.001 0.000 0.776 50 P CB 0.368 32.046 31.700 -0.036 0.000 0.876 51 F N 1.801 121.698 119.950 -0.088 0.000 2.617 51 F HA 0.336 4.863 4.527 0.000 0.000 0.325 51 F C -0.622 175.120 175.800 -0.097 0.000 1.179 51 F CA -0.432 57.531 58.000 -0.063 0.000 0.965 51 F CB 1.236 40.220 39.000 -0.026 0.000 1.232 51 F HN 0.060 nan 8.300 nan 0.000 0.461 52 S N 3.925 119.361 115.700 -0.440 0.000 2.481 52 S HA 0.510 4.980 4.470 0.000 0.000 0.276 52 S C 0.519 175.006 174.600 -0.188 0.000 1.247 52 S CA -0.118 57.903 58.200 -0.297 0.000 1.053 52 S CB 0.661 63.672 63.200 -0.315 0.000 0.925 52 S HN 0.934 nan 8.310 nan 0.000 0.491 53 G N 3.789 112.610 108.800 0.035 0.000 2.562 53 G HA2 0.473 4.433 3.960 0.000 0.000 0.275 53 G HA3 0.473 4.433 3.960 0.000 0.000 0.275 53 G C -2.823 172.088 174.900 0.019 0.000 1.196 53 G CA -1.533 43.713 45.100 0.243 0.000 0.908 53 G HN 0.375 nan 8.290 nan 0.000 0.524 54 P HA 0.112 nan 4.420 nan 0.000 0.267 54 P C -0.349 176.608 177.300 -0.571 0.000 1.200 54 P CA -0.006 62.974 63.100 -0.200 0.000 0.772 54 P CB 0.490 32.136 31.700 -0.090 0.000 0.855 55 K N 2.457 122.548 120.400 -0.515 0.000 2.276 55 K HA 0.177 4.497 4.320 0.000 0.000 0.283 55 K C -0.171 175.978 176.600 -0.753 0.000 1.044 55 K CA -0.039 55.928 56.287 -0.534 0.000 0.944 55 K CB 0.229 32.552 32.500 -0.294 0.000 1.012 55 K HN 0.560 nan 8.250 nan 0.000 0.472 56 H N 0.024 118.925 119.070 -0.282 0.000 2.328 56 H HA 0.100 4.656 4.556 0.000 0.000 0.230 56 H C -0.041 175.211 175.328 -0.128 0.000 1.481 56 H CA -0.340 55.520 56.048 -0.314 0.000 1.306 56 H CB 0.836 30.210 29.762 -0.647 0.000 1.531 56 H HN 0.403 nan 8.280 nan 0.000 0.533 57 T N 0.709 115.220 114.554 -0.071 0.000 2.884 57 T HA 0.208 4.559 4.350 0.000 0.000 0.298 57 T C 0.398 175.090 174.700 -0.012 0.000 0.998 57 T CA -0.466 61.608 62.100 -0.042 0.000 1.124 57 T CB 0.728 69.550 68.868 -0.076 0.000 0.931 57 T HN 0.442 nan 8.240 nan 0.000 0.531 58 S N 3.152 118.842 115.700 -0.018 0.000 2.509 58 S HA 0.403 4.873 4.470 0.000 0.000 0.297 58 S C 0.968 175.515 174.600 -0.087 0.000 1.118 58 S CA -0.787 57.384 58.200 -0.048 0.000 1.074 58 S CB 1.027 64.178 63.200 -0.082 0.000 1.038 58 S HN 0.828 nan 8.310 nan 0.000 0.498 59 K N 2.611 122.960 120.400 -0.087 0.000 2.365 59 K HA 0.163 4.483 4.320 0.000 0.000 0.197 59 K C 0.212 176.739 176.600 -0.122 0.000 1.042 59 K CA 0.157 56.395 56.287 -0.081 0.000 0.987 59 K CB -0.072 32.398 32.500 -0.050 0.000 0.779 59 K HN 0.456 nan 8.250 nan 0.000 0.484 60 L N 2.684 123.771 121.223 -0.228 0.000 2.506 60 L HA -0.007 4.333 4.340 0.000 0.000 0.281 60 L C -1.837 174.901 176.870 -0.219 0.000 1.228 60 L CA -0.879 53.769 54.840 -0.320 0.000 0.850 60 L CB -0.407 41.166 42.059 -0.810 0.000 1.110 60 L HN 0.033 nan 8.230 nan 0.000 0.496 61 P HA 0.129 nan 4.420 nan 0.000 0.231 61 P C -0.871 176.584 177.300 0.260 0.000 1.811 61 P CA -0.178 62.967 63.100 0.074 0.000 1.051 61 P CB -0.034 31.707 31.700 0.068 0.000 1.951 62 Y N 0.878 121.153 120.300 -0.041 0.000 2.458 62 Y HA 0.351 4.901 4.550 0.000 0.000 0.322 62 Y C 1.307 177.115 175.900 -0.153 0.000 1.259 62 Y CA -2.083 55.958 58.100 -0.098 0.000 1.302 62 Y CB 1.116 39.535 38.460 -0.068 0.000 1.314 62 Y HN 0.077 nan 8.280 nan 0.000 0.509 63 K N 2.065 122.357 120.400 -0.181 0.000 2.339 63 K HA 0.193 4.513 4.320 0.000 0.000 0.286 63 K C -0.448 176.062 176.600 -0.149 0.000 1.050 63 K CA -0.405 55.732 56.287 -0.250 0.000 0.956 63 K CB 0.344 32.547 32.500 -0.494 0.000 0.990 63 K HN 0.485 nan 8.250 nan 0.000 0.475 64 N N 1.839 120.514 118.700 -0.042 0.000 2.509 64 N HA 0.307 5.047 4.740 0.000 0.000 0.287 64 N C -0.592 174.927 175.510 0.016 0.000 1.121 64 N CA -0.415 52.633 53.050 -0.003 0.000 0.977 64 N CB 1.731 40.205 38.487 -0.021 0.000 1.167 64 N HN 0.285 nan 8.380 nan 0.000 0.476 65 V N -1.377 118.524 119.914 -0.021 0.000 2.925 65 V HA 0.574 4.694 4.120 0.000 0.000 0.311 65 V C -0.495 175.525 176.094 -0.124 0.000 1.104 65 V CA -1.000 61.263 62.300 -0.063 0.000 0.954 65 V CB 2.180 33.875 31.823 -0.214 0.000 1.022 65 V HN 0.489 nan 8.190 nan 0.000 0.427 66 K N 2.760 123.105 120.400 -0.091 0.000 2.413 66 K HA 0.724 5.044 4.320 0.000 0.000 0.257 66 K C -1.384 175.138 176.600 -0.130 0.000 0.946 66 K CA -0.619 55.589 56.287 -0.132 0.000 0.823 66 K CB 1.816 34.259 32.500 -0.094 0.000 1.109 66 K HN 0.801 nan 8.250 nan 0.000 0.427 67 I N 4.090 124.501 120.570 -0.265 0.000 2.330 67 I HA 0.175 4.345 4.170 0.000 0.000 0.286 67 I C -0.336 175.555 176.117 -0.376 0.000 1.025 67 I CA -0.451 60.590 61.300 -0.432 0.000 1.197 67 I CB 1.290 38.833 38.000 -0.761 0.000 1.358 67 I HN 0.431 nan 8.210 nan 0.000 0.467 68 E N 6.541 126.618 120.200 -0.204 0.000 2.081 68 E HA 0.370 4.720 4.350 0.000 0.000 0.281 68 E C -0.881 175.683 176.600 -0.060 0.000 0.986 68 E CA -0.880 55.452 56.400 -0.114 0.000 0.796 68 E CB 1.728 31.411 29.700 -0.030 0.000 1.085 68 E HN 0.301 nan 8.360 nan 0.000 0.398 69 L N 2.773 123.958 121.223 -0.062 0.000 2.399 69 L HA 0.189 4.529 4.340 0.000 0.000 0.266 69 L C 0.816 177.752 176.870 0.110 0.000 1.114 69 L CA -0.270 54.592 54.840 0.036 0.000 0.804 69 L CB 0.461 42.555 42.059 0.059 0.000 1.146 69 L HN 0.405 nan 8.230 nan 0.000 0.451 70 K N 3.261 123.735 120.400 0.125 0.000 2.502 70 K HA 0.132 4.452 4.320 0.000 0.000 0.244 70 K C -0.296 176.397 176.600 0.154 0.000 1.249 70 K CA -0.302 56.058 56.287 0.120 0.000 1.193 70 K CB -0.389 32.158 32.500 0.079 0.000 1.674 70 K HN 0.285 nan 8.250 nan 0.000 0.302 71 F N 4.169 124.156 119.950 0.063 0.000 2.572 71 F HA 0.033 4.560 4.527 0.000 0.000 0.370 71 F C -1.088 174.759 175.800 0.079 0.000 1.103 71 F CA -1.399 56.654 58.000 0.088 0.000 1.286 71 F CB 0.772 39.817 39.000 0.074 0.000 1.105 71 F HN 0.303 nan 8.300 nan 0.000 0.583 72 P HA 0.112 nan 4.420 nan 0.000 0.272 72 P C 0.082 177.272 177.300 -0.183 0.000 1.408 72 P CA 0.191 62.755 63.100 -0.893 0.000 0.996 72 P CB 0.328 31.221 31.700 -1.345 0.000 1.481 73 D N 0.655 121.014 120.400 -0.068 0.000 2.224 73 D HA -0.061 4.579 4.640 0.000 0.000 0.205 73 D C 0.597 176.915 176.300 0.031 0.000 0.965 73 D CA 1.024 55.034 54.000 0.016 0.000 0.852 73 D CB 0.722 41.519 40.800 -0.004 0.000 0.947 73 D HN 0.426 nan 8.370 nan 0.000 0.494 74 E N -0.086 120.138 120.200 0.040 0.000 2.183 74 E HA 0.398 4.748 4.350 0.000 0.000 0.271 74 E C -1.242 175.422 176.600 0.106 0.000 0.919 74 E CA -0.605 55.766 56.400 -0.049 0.000 0.781 74 E CB 1.126 30.833 29.700 0.011 0.000 1.140 74 E HN -0.128 nan 8.360 nan 0.000 0.402 75 F N 1.290 121.310 119.950 0.116 0.000 2.668 75 F HA 0.414 4.941 4.527 0.000 0.000 0.309 75 F C -1.665 174.224 175.800 0.148 0.000 1.117 75 F CA -1.534 56.552 58.000 0.143 0.000 0.951 75 F CB 0.258 39.342 39.000 0.140 0.000 1.323 75 F HN 0.173 nan 8.300 nan 0.000 0.451 76 L N 2.056 123.521 121.223 0.404 0.000 2.540 76 L HA 0.123 4.463 4.340 0.000 0.000 0.276 76 L C 1.292 178.387 176.870 0.376 0.000 1.212 76 L CA 0.726 55.771 54.840 0.341 0.000 0.893 76 L CB 0.122 42.399 42.059 0.364 0.000 1.138 76 L HN 1.028 nan 8.230 nan 0.000 0.491 77 E N 1.250 121.600 120.200 0.250 0.000 2.447 77 E HA 0.111 4.461 4.350 0.000 0.000 0.204 77 E C -0.213 176.493 176.600 0.176 0.000 0.977 77 E CA 0.396 56.924 56.400 0.215 0.000 0.950 77 E CB 0.668 30.435 29.700 0.111 0.000 0.975 77 E HN 0.653 nan 8.360 nan 0.000 0.496 78 S N -0.860 114.951 115.700 0.184 0.000 2.558 78 S HA 0.445 4.915 4.470 0.000 0.000 0.277 78 S C -1.309 173.375 174.600 0.139 0.000 1.143 78 S CA -0.910 57.365 58.200 0.124 0.000 0.865 78 S CB 1.813 65.048 63.200 0.057 0.000 1.102 78 S HN -0.055 nan 8.310 nan 0.000 0.454 79 V N 2.540 122.483 119.914 0.047 0.000 2.638 79 V HA 0.927 5.047 4.120 0.000 0.000 0.306 79 V C -0.176 175.730 176.094 -0.313 0.000 1.052 79 V CA -0.021 62.254 62.300 -0.041 0.000 0.885 79 V CB 1.534 33.455 31.823 0.163 0.000 0.999 79 V HN 1.363 nan 8.190 nan 0.000 0.424 80 S N 2.434 117.803 115.700 -0.553 0.000 2.607 80 S HA 1.033 5.503 4.470 0.000 0.000 0.273 80 S C -0.372 173.513 174.600 -1.192 0.000 1.148 80 S CA -0.095 57.511 58.200 -0.991 0.000 0.833 80 S CB 2.376 65.210 63.200 -0.610 0.000 1.130 80 S HN 1.669 nan 8.310 nan 0.000 0.470 81 G N -0.236 107.551 108.800 -1.688 0.000 2.341 81 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 81 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 81 G C -2.637 171.840 174.900 -0.706 0.000 1.274 81 G CA -0.654 43.880 45.100 -0.943 0.000 0.853 81 G HN 0.674 nan 8.290 nan 0.000 0.493 82 Y N 0.132 120.381 120.300 -0.085 0.000 2.477 82 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 82 Y C 0.353 176.375 175.900 0.204 0.000 0.981 82 Y CA -0.394 57.771 58.100 0.107 0.000 1.033 82 Y CB 2.799 41.297 38.460 0.064 0.000 1.245 82 Y HN 0.725 nan 8.280 nan 0.000 0.455 83 T N -0.301 114.453 114.554 0.334 0.000 2.863 83 T HA 0.951 5.301 4.350 0.000 0.000 0.285 83 T C -0.198 174.626 174.700 0.207 0.000 1.009 83 T CA -0.767 61.480 62.100 0.245 0.000 0.989 83 T CB 1.898 70.881 68.868 0.192 0.000 1.004 83 T HN 1.076 nan 8.240 nan 0.000 0.455 84 G N 1.792 110.694 108.800 0.170 0.000 2.387 84 G HA2 0.584 4.544 3.960 0.000 0.000 0.294 84 G HA3 0.584 4.544 3.960 0.000 0.000 0.294 84 G C -3.509 171.487 174.900 0.159 0.000 1.509 84 G CA -1.067 44.126 45.100 0.155 0.000 0.806 84 G HN 0.644 nan 8.290 nan 0.000 0.546 85 P HA 0.478 nan 4.420 nan 0.000 0.272 85 P C -1.091 176.379 177.300 0.282 0.000 1.240 85 P CA -0.241 62.966 63.100 0.179 0.000 0.791 85 P CB 0.513 32.291 31.700 0.129 0.000 0.978 86 F N 0.998 120.993 119.950 0.074 0.000 2.716 86 F HA 0.267 4.794 4.527 0.000 0.000 0.354 86 F C 1.101 176.941 175.800 0.066 0.000 1.168 86 F CA -0.521 57.525 58.000 0.077 0.000 1.045 86 F CB 0.322 39.382 39.000 0.099 0.000 1.311 86 F HN 0.184 nan 8.300 nan 0.000 0.477 87 S N 3.447 119.096 115.700 -0.085 0.000 2.390 87 S HA -0.325 4.145 4.470 0.000 0.000 0.234 87 S C 2.203 176.586 174.600 -0.362 0.000 1.063 87 S CA 2.106 60.198 58.200 -0.180 0.000 1.108 87 S CB -0.502 62.642 63.200 -0.094 0.000 0.975 87 S HN 0.783 nan 8.310 nan 0.000 0.442 88 A N 0.818 123.174 122.820 -0.774 0.000 2.186 88 A HA 0.092 4.412 4.320 0.000 0.000 0.219 88 A C 0.976 178.316 177.584 -0.407 0.000 1.159 88 A CA 0.876 52.530 52.037 -0.638 0.000 0.680 88 A CB -0.580 17.903 19.000 -0.863 0.000 0.787 88 A HN 0.437 nan 8.150 nan 0.000 0.467 89 L N -2.803 118.203 121.223 -0.361 0.000 2.431 89 L HA 0.466 4.806 4.340 0.000 0.000 0.260 89 L C 1.676 178.505 176.870 -0.068 0.000 1.098 89 L CA -0.160 54.611 54.840 -0.115 0.000 0.800 89 L CB 1.061 43.127 42.059 0.012 0.000 1.210 89 L HN 0.141 nan 8.230 nan 0.000 0.465 90 A N -0.340 122.467 122.820 -0.022 0.000 1.997 90 A HA 0.070 4.390 4.320 0.000 0.000 0.212 90 A C 0.993 178.580 177.584 0.004 0.000 1.178 90 A CA 0.676 52.706 52.037 -0.012 0.000 0.698 90 A CB -0.365 18.633 19.000 -0.004 0.000 0.842 90 A HN 0.753 nan 8.150 nan 0.000 0.458 91 T N -1.718 112.848 114.554 0.021 0.000 2.910 91 T HA 0.534 4.884 4.350 0.000 0.000 0.293 91 T C -2.760 171.966 174.700 0.043 0.000 1.015 91 T CA -1.530 60.590 62.100 0.033 0.000 1.094 91 T CB 1.363 70.255 68.868 0.041 0.000 0.968 91 T HN 0.011 nan 8.240 nan 0.000 0.521 92 P HA 0.313 nan 4.420 nan 0.000 0.269 92 P C 0.586 177.923 177.300 0.060 0.000 1.857 92 P CA -0.468 62.661 63.100 0.050 0.000 1.213 92 P CB 0.466 32.187 31.700 0.036 0.000 1.702 93 T N -3.289 111.310 114.554 0.076 0.000 3.034 93 T HA 0.187 4.537 4.350 0.000 0.000 0.248 93 T C -1.468 173.269 174.700 0.063 0.000 1.040 93 T CA -0.468 61.671 62.100 0.064 0.000 1.107 93 T CB -1.954 66.958 68.868 0.074 0.000 0.932 93 T HN 0.027 nan 8.240 nan 0.000 0.474 94 P HA -0.064 nan 4.420 nan 0.000 0.266 94 P C -0.831 176.530 177.300 0.101 0.000 1.113 94 P CA 0.316 63.469 63.100 0.089 0.000 0.750 94 P CB 0.241 31.983 31.700 0.070 0.000 0.688 95 V N 1.692 121.680 119.914 0.125 0.000 3.181 95 V HA 0.407 4.527 4.120 0.000 0.000 0.308 95 V C -0.021 176.147 176.094 0.122 0.000 1.214 95 V CA -0.845 61.529 62.300 0.122 0.000 1.053 95 V CB 2.537 34.457 31.823 0.160 0.000 1.069 95 V HN 0.530 nan 8.190 nan 0.000 0.441 96 V N 1.791 121.777 119.914 0.121 0.000 2.405 96 V HA 0.445 4.565 4.120 0.000 0.000 0.264 96 V C 0.979 177.150 176.094 0.130 0.000 1.048 96 V CA 0.009 62.402 62.300 0.155 0.000 0.966 96 V CB 0.633 32.551 31.823 0.158 0.000 1.015 96 V HN 0.822 nan 8.190 nan 0.000 0.477 97 R N 3.178 123.756 120.500 0.130 0.000 2.140 97 R HA 0.291 4.631 4.340 0.000 0.000 0.213 97 R C 0.859 177.199 176.300 0.066 0.000 1.059 97 R CA 0.825 56.949 56.100 0.040 0.000 1.000 97 R CB 0.224 30.545 30.300 0.035 0.000 0.910 97 R HN 0.760 nan 8.270 nan 0.000 0.455 98 S N -0.371 115.413 115.700 0.141 0.000 2.556 98 S HA 0.622 5.092 4.470 0.000 0.000 0.271 98 S C -1.975 172.670 174.600 0.076 0.000 1.135 98 S CA -0.646 57.619 58.200 0.108 0.000 0.858 98 S CB 1.084 64.343 63.200 0.099 0.000 1.114 98 S HN -0.039 nan 8.310 nan 0.000 0.468 99 L N 2.324 123.553 121.223 0.010 0.000 2.455 99 L HA 0.733 5.073 4.340 0.000 0.000 0.264 99 L C -0.752 175.961 176.870 -0.261 0.000 0.968 99 L CA 0.071 54.826 54.840 -0.142 0.000 0.827 99 L CB 2.102 44.161 42.059 0.000 0.000 1.317 99 L HN 0.808 nan 8.230 nan 0.000 0.407 100 T N 3.394 117.661 114.554 -0.478 0.000 2.921 100 T HA 0.664 5.014 4.350 0.000 0.000 0.297 100 T C -1.172 173.272 174.700 -0.427 0.000 1.013 100 T CA -0.233 61.656 62.100 -0.352 0.000 0.990 100 T CB 0.859 69.594 68.868 -0.220 0.000 1.023 100 T HN 0.116 nan 8.240 nan 0.000 0.447 101 F N 2.156 122.184 119.950 0.129 0.000 2.482 101 F HA 0.585 5.112 4.527 0.000 0.000 0.331 101 F C 0.537 176.468 175.800 0.220 0.000 1.115 101 F CA -0.972 57.146 58.000 0.196 0.000 0.955 101 F CB 1.733 40.882 39.000 0.249 0.000 1.136 101 F HN 0.145 nan 8.300 nan 0.000 0.452 102 K N 1.589 122.190 120.400 0.334 0.000 2.270 102 K HA 0.609 4.929 4.320 0.000 0.000 0.255 102 K C -0.557 176.174 176.600 0.218 0.000 0.936 102 K CA -0.802 55.619 56.287 0.223 0.000 0.809 102 K CB 2.381 34.945 32.500 0.107 0.000 1.131 102 K HN 0.541 nan 8.250 nan 0.000 0.427 103 T N 0.726 115.381 114.554 0.168 0.000 2.944 103 T HA 0.071 4.421 4.350 0.000 0.000 0.284 103 T C 1.254 175.925 174.700 -0.050 0.000 1.010 103 T CA -0.662 61.488 62.100 0.084 0.000 1.025 103 T CB 0.749 69.703 68.868 0.144 0.000 1.079 103 T HN 0.768 nan 8.240 nan 0.000 0.516 104 N N 0.889 119.444 118.700 -0.242 0.000 2.459 104 N HA -0.049 4.691 4.740 0.000 0.000 0.181 104 N C 1.172 176.568 175.510 -0.189 0.000 1.046 104 N CA 0.474 53.342 53.050 -0.304 0.000 0.904 104 N CB 0.168 38.203 38.487 -0.753 0.000 0.964 104 N HN 0.163 nan 8.380 nan 0.000 0.444 105 K N -0.115 120.194 120.400 -0.151 0.000 2.444 105 K HA 0.119 4.440 4.320 0.000 0.000 0.193 105 K C 1.041 177.611 176.600 -0.050 0.000 1.024 105 K CA 0.583 56.820 56.287 -0.084 0.000 1.077 105 K CB 0.218 32.683 32.500 -0.057 0.000 0.833 105 K HN 0.486 nan 8.250 nan 0.000 0.517 106 G N 1.824 110.598 108.800 -0.044 0.000 2.176 106 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 106 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 106 G C -0.052 174.819 174.900 -0.049 0.000 0.979 106 G CA -0.070 45.008 45.100 -0.037 0.000 0.641 106 G HN 0.325 nan 8.290 nan 0.000 0.530 107 R N 0.540 121.014 120.500 -0.044 0.000 2.441 107 R HA 0.574 4.914 4.340 0.000 0.000 0.284 107 R C -0.348 175.875 176.300 -0.129 0.000 1.070 107 R CA 0.212 56.232 56.100 -0.134 0.000 1.047 107 R CB 0.921 31.129 30.300 -0.154 0.000 1.016 107 R HN 0.134 nan 8.270 nan 0.000 0.477 108 T N 3.121 117.516 114.554 -0.265 0.000 2.824 108 T HA 0.384 4.735 4.350 0.000 0.000 0.282 108 T C -0.892 173.603 174.700 -0.342 0.000 0.993 108 T CA -0.499 61.509 62.100 -0.153 0.000 0.967 108 T CB 0.577 69.378 68.868 -0.112 0.000 0.960 108 T HN 0.249 nan 8.240 nan 0.000 0.441 109 F N 2.960 122.943 119.950 0.056 0.000 2.313 109 F HA 0.532 5.059 4.527 0.000 0.000 0.369 109 F C 1.413 177.035 175.800 -0.297 0.000 1.109 109 F CA -0.082 57.955 58.000 0.062 0.000 1.132 109 F CB 0.433 39.615 39.000 0.303 0.000 1.291 109 F HN 0.960 nan 8.300 nan 0.000 0.496 110 G N 4.141 112.707 108.800 -0.389 0.000 2.574 110 G HA2 -0.117 3.843 3.960 0.000 0.000 0.282 110 G HA3 -0.117 3.843 3.960 0.000 0.000 0.282 110 G C -3.039 171.562 174.900 -0.500 0.000 1.257 110 G CA -0.312 44.344 45.100 -0.739 0.000 0.956 110 G HN 0.618 nan 8.290 nan 0.000 0.560 111 P HA 0.334 nan 4.420 nan 0.000 0.368 111 P C -2.167 174.835 177.300 -0.498 0.000 1.980 111 P CA -0.688 62.178 63.100 -0.391 0.000 1.510 111 P CB 0.367 31.934 31.700 -0.223 0.000 2.075 112 Y N 2.178 122.330 120.300 -0.248 0.000 2.331 112 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 112 Y C 1.485 177.237 175.900 -0.246 0.000 0.992 112 Y CA 0.854 58.617 58.100 -0.561 0.000 1.121 112 Y CB 1.594 39.648 38.460 -0.676 0.000 1.184 112 Y HN 0.903 nan 8.280 nan 0.000 0.469 113 G N 2.467 111.303 108.800 0.060 0.000 2.610 113 G HA2 -0.176 3.784 3.960 0.000 0.000 0.304 113 G HA3 -0.176 3.784 3.960 0.000 0.000 0.304 113 G C -1.511 173.387 174.900 -0.003 0.000 1.309 113 G CA -1.168 43.997 45.100 0.109 0.000 0.906 113 G HN 0.492 nan 8.290 nan 0.000 0.521 114 D N 0.680 121.047 120.400 -0.055 0.000 2.317 114 D HA 0.437 5.077 4.640 0.000 0.000 0.252 114 D C 0.688 176.882 176.300 -0.175 0.000 1.174 114 D CA 0.078 54.016 54.000 -0.103 0.000 0.866 114 D CB 1.382 42.123 40.800 -0.098 0.000 1.127 114 D HN 0.524 nan 8.370 nan 0.000 0.467 115 E N 2.197 122.218 120.200 -0.299 0.000 2.346 115 E HA 0.029 4.379 4.350 0.000 0.000 0.317 115 E C -0.562 175.522 176.600 -0.861 0.000 1.404 115 E CA -0.045 55.934 56.400 -0.701 0.000 1.534 115 E CB 0.056 29.410 29.700 -0.575 0.000 1.309 115 E HN 0.355 nan 8.360 nan 0.000 0.499 116 E N 1.247 121.151 120.200 -0.494 0.000 2.256 116 E HA 0.554 4.904 4.350 0.000 0.000 0.268 116 E C -0.082 176.563 176.600 0.076 0.000 0.877 116 E CA -0.209 56.068 56.400 -0.205 0.000 0.757 116 E CB 1.230 30.878 29.700 -0.087 0.000 1.183 116 E HN 0.428 nan 8.360 nan 0.000 0.418 117 G N 1.897 110.810 108.800 0.188 0.000 2.341 117 G HA2 -0.160 3.800 3.960 0.000 0.000 0.196 117 G HA3 -0.160 3.800 3.960 0.000 0.000 0.196 117 G C -0.621 174.489 174.900 0.351 0.000 1.231 117 G CA -0.325 44.933 45.100 0.262 0.000 1.155 117 G HN 0.599 nan 8.290 nan 0.000 0.529 118 T N -0.296 114.420 114.554 0.271 0.000 2.767 118 T HA 0.552 4.903 4.350 0.000 0.000 0.288 118 T C -0.269 174.494 174.700 0.104 0.000 0.963 118 T CA -0.142 62.075 62.100 0.195 0.000 1.019 118 T CB 0.596 69.552 68.868 0.148 0.000 0.923 118 T HN 1.071 nan 8.240 nan 0.000 0.468 119 Y N 6.341 126.495 120.300 -0.244 0.000 2.346 119 Y HA 0.500 5.050 4.550 0.000 0.000 0.330 119 Y C -0.614 175.121 175.900 -0.276 0.000 1.178 119 Y CA -1.219 56.506 58.100 -0.626 0.000 1.331 119 Y CB 0.336 38.413 38.460 -0.638 0.000 1.253 119 Y HN 0.663 nan 8.280 nan 0.000 0.529 120 F N 3.980 123.283 119.950 -1.077 0.000 2.578 120 F HA 0.604 5.131 4.527 0.000 0.000 0.311 120 F C -1.741 173.239 175.800 -1.366 0.000 1.094 120 F CA -1.216 56.155 58.000 -1.050 0.000 0.923 120 F CB 1.544 39.891 39.000 -1.089 0.000 1.230 120 F HN 0.434 nan 8.300 nan 0.000 0.450 121 N N 3.354 121.524 118.700 -0.885 0.000 2.478 121 N HA 0.471 5.211 4.740 0.000 0.000 0.291 121 N C -2.459 172.835 175.510 -0.361 0.000 1.090 121 N CA -0.511 52.111 53.050 -0.712 0.000 0.911 121 N CB 1.943 40.080 38.487 -0.584 0.000 1.546 121 N HN 0.919 nan 8.380 nan 0.000 0.500 122 L N 5.193 126.242 121.223 -0.290 0.000 2.387 122 L HA 0.691 5.031 4.340 0.000 0.000 0.259 122 L C -2.651 174.207 176.870 -0.019 0.000 1.050 122 L CA -1.694 53.086 54.840 -0.099 0.000 0.922 122 L CB 1.134 43.160 42.059 -0.054 0.000 1.280 122 L HN 0.455 nan 8.230 nan 0.000 0.449 123 P HA 0.386 nan 4.420 nan 0.000 0.286 123 P C -0.832 176.508 177.300 0.066 0.000 1.269 123 P CA 0.010 63.131 63.100 0.034 0.000 0.787 123 P CB 1.015 32.730 31.700 0.025 0.000 0.920 124 I N 2.691 123.317 120.570 0.093 0.000 2.355 124 I HA 0.231 4.401 4.170 0.000 0.000 0.288 124 I C 1.376 177.559 176.117 0.110 0.000 0.999 124 I CA -0.184 61.181 61.300 0.107 0.000 1.163 124 I CB 1.692 39.775 38.000 0.139 0.000 1.316 124 I HN 0.390 nan 8.210 nan 0.000 0.454 125 E N 3.654 123.906 120.200 0.086 0.000 2.140 125 E HA -0.001 4.349 4.350 0.000 0.000 0.191 125 E C 0.096 176.747 176.600 0.086 0.000 0.973 125 E CA 0.546 56.995 56.400 0.081 0.000 0.829 125 E CB 0.441 30.176 29.700 0.059 0.000 0.781 125 E HN 0.559 nan 8.360 nan 0.000 0.466 126 N N -0.950 117.792 118.700 0.070 0.000 2.455 126 N HA 0.413 5.153 4.740 0.000 0.000 0.285 126 N C -1.101 174.426 175.510 0.029 0.000 1.080 126 N CA 0.494 53.574 53.050 0.049 0.000 0.932 126 N CB 1.971 40.478 38.487 0.033 0.000 1.610 126 N HN 0.186 nan 8.380 nan 0.000 0.493 127 G N 0.659 109.455 108.800 -0.006 0.000 2.355 127 G HA2 0.262 4.222 3.960 0.000 0.000 0.619 127 G HA3 0.262 4.222 3.960 0.000 0.000 0.619 127 G C -2.532 172.334 174.900 -0.057 0.000 1.337 127 G CA -0.916 44.169 45.100 -0.025 0.000 0.993 127 G HN 0.476 nan 8.290 nan 0.000 0.599 128 L N -0.024 121.170 121.223 -0.049 0.000 2.422 128 L HA 0.657 4.997 4.340 0.000 0.000 0.264 128 L C 0.442 177.331 176.870 0.032 0.000 0.984 128 L CA -0.931 53.882 54.840 -0.045 0.000 0.819 128 L CB 1.807 43.803 42.059 -0.105 0.000 1.330 128 L HN 0.672 nan 8.230 nan 0.000 0.410 129 I N 2.615 123.232 120.570 0.080 0.000 2.471 129 I HA 0.134 4.304 4.170 0.000 0.000 0.286 129 I C 0.721 176.886 176.117 0.079 0.000 1.079 129 I CA 0.143 61.471 61.300 0.047 0.000 1.398 129 I CB 1.261 39.277 38.000 0.026 0.000 1.403 129 I HN 0.291 nan 8.210 nan 0.000 0.530 130 V N 5.563 125.521 119.914 0.072 0.000 3.346 130 V HA 0.469 4.589 4.120 0.000 0.000 0.309 130 V C 0.382 176.583 176.094 0.179 0.000 1.457 130 V CA 0.416 62.794 62.300 0.130 0.000 1.069 130 V CB 0.635 32.494 31.823 0.059 0.000 0.944 130 V HN 0.946 nan 8.190 nan 0.000 0.449 131 G N -0.697 108.213 108.800 0.184 0.000 2.411 131 G HA2 0.463 4.423 3.960 0.000 0.000 0.295 131 G HA3 0.463 4.423 3.960 0.000 0.000 0.295 131 G C -1.822 173.211 174.900 0.221 0.000 1.542 131 G CA -0.502 44.801 45.100 0.339 0.000 0.814 131 G HN -0.081 nan 8.290 nan 0.000 0.557 132 F N 0.354 120.697 119.950 0.655 0.000 2.538 132 F HA 0.821 5.348 4.527 0.000 0.000 0.325 132 F C 0.435 176.449 175.800 0.357 0.000 1.066 132 F CA -0.705 57.595 58.000 0.501 0.000 0.946 132 F CB 2.901 42.355 39.000 0.757 0.000 1.199 132 F HN 0.462 nan 8.300 nan 0.000 0.473 133 K N 0.887 121.345 120.400 0.097 0.000 2.477 133 K HA 0.832 5.152 4.320 0.000 0.000 0.255 133 K C -0.872 175.135 176.600 -0.989 0.000 0.952 133 K CA -0.594 55.442 56.287 -0.419 0.000 0.826 133 K CB 2.470 34.729 32.500 -0.403 0.000 1.331 133 K HN 0.872 nan 8.250 nan 0.000 0.437 134 G N 1.814 109.578 108.800 -1.727 0.000 2.341 134 G HA2 0.358 4.318 3.960 0.000 0.000 0.299 134 G HA3 0.358 4.318 3.960 0.000 0.000 0.299 134 G C -1.824 172.241 174.900 -1.392 0.000 1.274 134 G CA -0.899 43.334 45.100 -1.444 0.000 0.853 134 G HN 0.499 nan 8.290 nan 0.000 0.493 135 R N -0.524 119.606 120.500 -0.616 0.000 2.621 135 R HA 0.710 5.050 4.340 0.000 0.000 0.284 135 R C -1.475 174.942 176.300 0.194 0.000 0.998 135 R CA -0.681 55.298 56.100 -0.201 0.000 0.895 135 R CB 2.442 32.663 30.300 -0.131 0.000 1.195 135 R HN 0.472 nan 8.270 nan 0.000 0.450 136 T N 0.841 115.613 114.554 0.363 0.000 2.921 136 T HA 0.481 4.831 4.350 0.000 0.000 0.297 136 T C 0.040 174.865 174.700 0.208 0.000 1.013 136 T CA -0.570 61.727 62.100 0.329 0.000 0.990 136 T CB 2.051 71.156 68.868 0.396 0.000 1.023 136 T HN 0.777 nan 8.240 nan 0.000 0.447 137 G N 1.172 110.063 108.800 0.151 0.000 2.667 137 G HA2 0.238 4.198 3.960 0.000 0.000 0.209 137 G HA3 0.238 4.198 3.960 0.000 0.000 0.209 137 G C 0.313 175.266 174.900 0.089 0.000 1.963 137 G CA -0.033 45.133 45.100 0.109 0.000 0.728 137 G HN 0.554 nan 8.290 nan 0.000 0.807 138 D N -0.602 119.844 120.400 0.077 0.000 2.301 138 D HA 0.270 4.910 4.640 0.000 0.000 0.206 138 D C 0.922 177.248 176.300 0.044 0.000 0.979 138 D CA 0.265 54.293 54.000 0.047 0.000 0.874 138 D CB 0.766 41.592 40.800 0.043 0.000 0.968 138 D HN -0.053 nan 8.370 nan 0.000 0.510 139 L N -0.060 121.221 121.223 0.097 0.000 2.170 139 L HA 0.362 4.702 4.340 0.000 0.000 0.247 139 L C -1.073 175.895 176.870 0.163 0.000 1.078 139 L CA -0.946 53.969 54.840 0.126 0.000 0.936 139 L CB 1.703 43.862 42.059 0.165 0.000 1.528 139 L HN -0.148 nan 8.230 nan 0.000 0.455 140 L N 0.654 121.988 121.223 0.184 0.000 2.295 140 L HA 0.200 4.540 4.340 0.000 0.000 0.288 140 L C 0.406 177.359 176.870 0.137 0.000 1.079 140 L CA 0.475 55.428 54.840 0.188 0.000 0.830 140 L CB 0.254 42.426 42.059 0.188 0.000 1.200 140 L HN 0.468 nan 8.230 nan 0.000 0.438 141 D N 3.199 123.668 120.400 0.114 0.000 2.137 141 D HA 0.210 4.850 4.640 0.000 0.000 0.202 141 D C 0.234 176.544 176.300 0.017 0.000 0.970 141 D CA 1.476 55.518 54.000 0.070 0.000 0.837 141 D CB 0.257 41.089 40.800 0.053 0.000 0.981 141 D HN 0.642 nan 8.370 nan 0.000 0.475 142 A N -0.539 122.257 122.820 -0.039 0.000 2.606 142 A HA 0.660 4.980 4.320 0.000 0.000 0.293 142 A C -1.827 175.648 177.584 -0.182 0.000 1.082 142 A CA -0.506 51.463 52.037 -0.113 0.000 0.685 142 A CB 1.424 20.325 19.000 -0.165 0.000 1.284 142 A HN 0.037 nan 8.150 nan 0.000 0.408 143 I N 0.077 120.543 120.570 -0.173 0.000 2.619 143 I HA 0.772 4.942 4.170 0.000 0.000 0.292 143 I C 0.123 176.193 176.117 -0.077 0.000 1.100 143 I CA 0.124 61.332 61.300 -0.154 0.000 1.043 143 I CB 2.153 40.111 38.000 -0.070 0.000 1.239 143 I HN 1.097 nan 8.210 nan 0.000 0.420 144 G N 6.213 114.957 108.800 -0.093 0.000 2.680 144 G HA2 0.735 4.695 3.960 0.000 0.000 0.290 144 G HA3 0.735 4.695 3.960 0.000 0.000 0.290 144 G C -1.692 173.191 174.900 -0.029 0.000 1.355 144 G CA -0.651 44.378 45.100 -0.118 0.000 0.903 144 G HN 0.846 nan 8.290 nan 0.000 0.474 145 I N -2.277 118.225 120.570 -0.113 0.000 2.647 145 I HA 0.618 4.788 4.170 0.000 0.000 0.295 145 I C -1.095 174.869 176.117 -0.254 0.000 1.078 145 I CA -1.115 60.082 61.300 -0.172 0.000 1.048 145 I CB 2.317 40.298 38.000 -0.032 0.000 1.239 145 I HN 0.384 nan 8.210 nan 0.000 0.421 146 H N 6.071 125.090 119.070 -0.085 0.000 2.457 146 H HA 0.699 5.255 4.556 0.000 0.000 0.335 146 H C -0.917 174.378 175.328 -0.055 0.000 1.115 146 H CA -0.467 55.543 56.048 -0.063 0.000 1.219 146 H CB 1.849 31.575 29.762 -0.059 0.000 1.471 146 H HN 0.599 nan 8.280 nan 0.000 0.491 147 M N 1.232 120.885 119.600 0.088 0.000 2.572 147 M HA 0.449 4.929 4.480 0.000 0.000 0.299 147 M C -0.344 175.967 176.300 0.020 0.000 1.205 147 M CA -0.532 54.794 55.300 0.044 0.000 0.876 147 M CB 2.496 35.120 32.600 0.039 0.000 1.728 147 M HN 0.390 nan 8.290 nan 0.000 0.458 148 S N 0.774 116.477 115.700 0.005 0.000 2.671 148 S HA 0.722 5.192 4.470 0.000 0.000 0.277 148 S C -1.439 173.146 174.600 -0.024 0.000 1.165 148 S CA -0.725 57.467 58.200 -0.014 0.000 0.822 148 S CB 1.858 65.045 63.200 -0.023 0.000 1.150 148 S HN 0.421 nan 8.310 nan 0.000 0.479 149 L N 0.000 121.206 121.223 -0.029 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 -0.028 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502