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 3kh3_1_H DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.620 177.584 0.061 0.000 1.274 2 A CA 0.000 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 T N 2.044 116.635 114.554 0.061 0.000 2.940 3 T HA 0.477 4.827 4.350 0.000 0.000 0.309 3 T C -0.208 174.549 174.700 0.094 0.000 1.056 3 T CA 0.373 62.511 62.100 0.063 0.000 1.137 3 T CB 0.118 69.016 68.868 0.051 0.000 0.976 3 T HN 0.522 nan 8.240 nan 0.000 0.547 4 K N 0.722 121.176 120.400 0.090 0.000 2.426 4 K HA 0.754 5.075 4.320 0.000 0.000 0.251 4 K C -0.811 175.845 176.600 0.094 0.000 0.941 4 K CA -0.941 55.420 56.287 0.124 0.000 0.808 4 K CB 2.563 35.139 32.500 0.127 0.000 1.265 4 K HN 0.708 nan 8.250 nan 0.000 0.432 5 A N 1.119 124.019 122.820 0.133 0.000 2.566 5 A HA 0.845 5.165 4.320 0.000 0.000 0.292 5 A C -1.654 176.035 177.584 0.174 0.000 1.112 5 A CA -0.719 51.369 52.037 0.084 0.000 0.707 5 A CB 2.046 21.011 19.000 -0.059 0.000 1.302 5 A HN 0.395 nan 8.150 nan 0.000 0.409 6 V N -0.849 119.137 119.914 0.120 0.000 3.147 6 V HA 0.706 4.826 4.120 0.000 0.000 0.306 6 V C -1.527 174.629 176.094 0.104 0.000 1.209 6 V CA -0.126 62.241 62.300 0.112 0.000 1.023 6 V CB 1.923 33.751 31.823 0.008 0.000 1.059 6 V HN 1.867 nan 8.190 nan 0.000 0.435 7 C N 4.949 124.312 119.300 0.105 0.000 2.752 7 C HA 0.709 5.169 4.460 0.000 0.000 0.360 7 C C -0.991 174.022 174.990 0.038 0.000 1.081 7 C CA -0.365 58.704 59.018 0.085 0.000 1.272 7 C CB 0.741 28.585 27.740 0.172 0.000 1.754 7 C HN 0.808 nan 8.230 nan 0.000 0.483 8 V N 7.551 127.474 119.914 0.015 0.000 2.353 8 V HA 0.289 4.409 4.120 0.000 0.000 0.264 8 V C 0.296 176.393 176.094 0.005 0.000 1.049 8 V CA -0.016 62.284 62.300 0.000 0.000 0.896 8 V CB 0.863 32.681 31.823 -0.008 0.000 1.025 8 V HN 0.762 nan 8.190 nan 0.000 0.475 9 L N 6.581 127.809 121.223 0.008 0.000 2.360 9 L HA 0.457 4.797 4.340 0.000 0.000 0.276 9 L C 0.370 177.235 176.870 -0.009 0.000 1.121 9 L CA 0.349 55.195 54.840 0.010 0.000 0.845 9 L CB 0.375 42.450 42.059 0.027 0.000 1.143 9 L HN 0.562 nan 8.230 nan 0.000 0.452 10 K N 1.826 122.217 120.400 -0.014 0.000 2.536 10 K HA 0.822 5.142 4.320 0.000 0.000 0.269 10 K C -0.540 176.044 176.600 -0.027 0.000 0.965 10 K CA -0.819 55.455 56.287 -0.021 0.000 0.860 10 K CB 2.731 35.220 32.500 -0.018 0.000 1.423 10 K HN 0.691 nan 8.250 nan 0.000 0.438 11 G N -0.147 108.636 108.800 -0.028 0.000 2.619 11 G HA2 0.111 4.071 3.960 0.000 0.000 0.305 11 G HA3 0.111 4.071 3.960 0.000 0.000 0.305 11 G C -0.449 174.435 174.900 -0.026 0.000 1.330 11 G CA -0.423 44.658 45.100 -0.031 0.000 0.789 11 G HN 0.503 nan 8.290 nan 0.000 0.487 12 D N -0.417 119.967 120.400 -0.025 0.000 2.178 12 D HA 0.021 4.661 4.640 0.000 0.000 0.201 12 D C 1.596 177.886 176.300 -0.017 0.000 0.980 12 D CA 1.662 55.650 54.000 -0.019 0.000 0.842 12 D CB 0.123 40.913 40.800 -0.018 0.000 0.948 12 D HN 0.452 nan 8.370 nan 0.000 0.472 13 G N 0.257 109.045 108.800 -0.019 0.000 2.857 13 G HA2 0.282 4.242 3.960 0.000 0.000 0.217 13 G HA3 0.282 4.242 3.960 0.000 0.000 0.217 13 G C -1.749 173.139 174.900 -0.020 0.000 1.357 13 G CA -0.452 44.638 45.100 -0.017 0.000 1.033 13 G HN -0.080 nan 8.290 nan 0.000 0.571 14 P HA 0.058 nan 4.420 nan 0.000 0.229 14 P C 0.453 177.735 177.300 -0.031 0.000 1.160 14 P CA 0.135 63.222 63.100 -0.022 0.000 0.777 14 P CB 0.080 31.769 31.700 -0.017 0.000 0.814 15 V N 2.815 122.705 119.914 -0.040 0.000 2.485 15 V HA 0.064 4.184 4.120 0.000 0.000 0.287 15 V C 0.610 176.676 176.094 -0.047 0.000 1.022 15 V CA 0.521 62.787 62.300 -0.057 0.000 1.067 15 V CB -0.547 31.230 31.823 -0.076 0.000 0.967 15 V HN 0.341 nan 8.190 nan 0.000 0.479 16 Q N 3.956 123.728 119.800 -0.047 0.000 2.522 16 Q HA 0.860 5.200 4.340 0.000 0.000 0.285 16 Q C -0.523 175.452 176.000 -0.041 0.000 0.982 16 Q CA -0.786 54.995 55.803 -0.037 0.000 0.805 16 Q CB 2.636 31.357 28.738 -0.029 0.000 1.457 16 Q HN 0.819 nan 8.270 nan 0.000 0.394 17 G N 0.339 109.118 108.800 -0.034 0.000 2.349 17 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 17 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 17 G C -1.887 172.991 174.900 -0.037 0.000 1.380 17 G CA -0.831 44.244 45.100 -0.041 0.000 0.811 17 G HN 0.551 nan 8.290 nan 0.000 0.519 18 I N 0.764 121.300 120.570 -0.056 0.000 2.498 18 I HA 0.462 4.632 4.170 0.000 0.000 0.290 18 I C -0.883 175.156 176.117 -0.129 0.000 1.032 18 I CA -0.878 60.377 61.300 -0.075 0.000 1.073 18 I CB 1.940 39.890 38.000 -0.082 0.000 1.251 18 I HN 0.183 nan 8.210 nan 0.000 0.426 19 I N 5.332 125.822 120.570 -0.134 0.000 2.498 19 I HA 0.342 4.513 4.170 0.000 0.000 0.290 19 I C -0.517 175.366 176.117 -0.389 0.000 1.032 19 I CA -0.665 60.482 61.300 -0.255 0.000 1.073 19 I CB 1.798 39.728 38.000 -0.116 0.000 1.251 19 I HN 0.555 nan 8.210 nan 0.000 0.426 20 N N 5.257 123.497 118.700 -0.766 0.000 2.456 20 N HA 0.666 5.406 4.740 0.000 0.000 0.296 20 N C -1.252 173.742 175.510 -0.861 0.000 1.102 20 N CA -0.279 52.237 53.050 -0.889 0.000 0.924 20 N CB 1.531 38.952 38.487 -1.777 0.000 1.186 20 N HN 0.229 nan 8.380 nan 0.000 0.492 21 F N 0.137 119.940 119.950 -0.246 0.000 2.546 21 F HA 0.459 4.986 4.527 0.000 0.000 0.320 21 F C 0.035 175.924 175.800 0.148 0.000 1.076 21 F CA -0.710 57.296 58.000 0.010 0.000 0.928 21 F CB 2.000 41.007 39.000 0.011 0.000 1.189 21 F HN 0.346 nan 8.300 nan 0.000 0.465 22 E N 2.213 122.670 120.200 0.428 0.000 2.334 22 E HA 0.160 4.510 4.350 0.000 0.000 0.280 22 E C -1.742 175.000 176.600 0.236 0.000 0.899 22 E CA -0.563 56.041 56.400 0.339 0.000 0.813 22 E CB 1.391 31.338 29.700 0.413 0.000 1.318 22 E HN 0.713 nan 8.360 nan 0.000 0.399 23 Q N 4.925 124.831 119.800 0.177 0.000 2.400 23 Q HA 0.265 4.605 4.340 0.000 0.000 0.255 23 Q C 0.281 176.336 176.000 0.093 0.000 1.008 23 Q CA -0.387 55.493 55.803 0.127 0.000 0.841 23 Q CB 0.990 29.795 28.738 0.112 0.000 1.220 23 Q HN 0.521 nan 8.270 nan 0.000 0.474 24 K N 2.198 122.643 120.400 0.076 0.000 2.097 24 K HA -0.034 4.286 4.320 0.000 0.000 0.205 24 K C -0.250 176.376 176.600 0.043 0.000 1.050 24 K CA 1.089 57.408 56.287 0.054 0.000 0.938 24 K CB 0.360 32.883 32.500 0.039 0.000 0.718 24 K HN 0.598 nan 8.250 nan 0.000 0.442 25 E N -0.498 119.727 120.200 0.043 0.000 2.292 25 E HA 0.078 4.428 4.350 0.000 0.000 0.272 25 E C 0.287 176.906 176.600 0.032 0.000 0.881 25 E CA -0.245 56.174 56.400 0.032 0.000 0.754 25 E CB 2.007 31.722 29.700 0.025 0.000 1.201 25 E HN -0.003 nan 8.360 nan 0.000 0.425 26 S N 2.260 117.975 115.700 0.025 0.000 2.392 26 S HA -0.268 4.202 4.470 0.000 0.000 0.232 26 S C 1.342 175.951 174.600 0.015 0.000 1.041 26 S CA 1.831 60.043 58.200 0.020 0.000 1.026 26 S CB -0.368 62.840 63.200 0.012 0.000 0.845 26 S HN 0.705 nan 8.310 nan 0.000 0.465 27 N N 2.510 121.217 118.700 0.011 0.000 2.398 27 N HA 0.172 4.912 4.740 0.000 0.000 0.188 27 N C 0.608 176.128 175.510 0.017 0.000 1.122 27 N CA 0.601 53.654 53.050 0.005 0.000 0.866 27 N CB -0.358 38.130 38.487 0.001 0.000 0.970 27 N HN 0.508 nan 8.380 nan 0.000 0.462 28 G N 0.872 109.690 108.800 0.029 0.000 2.705 28 G HA2 0.549 4.509 3.960 0.000 0.000 0.299 28 G HA3 0.549 4.509 3.960 0.000 0.000 0.299 28 G C -2.807 172.126 174.900 0.056 0.000 1.315 28 G CA -1.292 43.831 45.100 0.038 0.000 1.045 28 G HN 0.085 nan 8.290 nan 0.000 0.517 29 P HA 0.390 nan 4.420 nan 0.000 0.279 29 P C -0.837 176.523 177.300 0.100 0.000 1.252 29 P CA -0.425 62.722 63.100 0.078 0.000 0.811 29 P CB 1.846 33.586 31.700 0.066 0.000 1.035 30 V N 2.580 122.572 119.914 0.131 0.000 2.357 30 V HA 0.239 4.359 4.120 0.000 0.000 0.284 30 V C 0.656 176.863 176.094 0.187 0.000 1.018 30 V CA -0.618 61.789 62.300 0.179 0.000 0.841 30 V CB 0.897 32.857 31.823 0.228 0.000 0.991 30 V HN 0.435 nan 8.190 nan 0.000 0.437 31 K N 3.546 124.063 120.400 0.195 0.000 2.276 31 K HA 0.547 4.867 4.320 0.000 0.000 0.283 31 K C -0.859 175.910 176.600 0.281 0.000 1.044 31 K CA -0.322 56.088 56.287 0.204 0.000 0.944 31 K CB 1.612 34.203 32.500 0.151 0.000 1.012 31 K HN 0.458 nan 8.250 nan 0.000 0.472 32 V N 4.300 124.335 119.914 0.202 0.000 2.444 32 V HA 0.493 4.613 4.120 0.000 0.000 0.294 32 V C -0.843 175.350 176.094 0.166 0.000 1.022 32 V CA -0.815 61.490 62.300 0.008 0.000 0.850 32 V CB 0.420 32.193 31.823 -0.084 0.000 0.992 32 V HN 0.936 nan 8.190 nan 0.000 0.426 33 W N 3.743 124.927 121.300 -0.193 0.000 3.137 33 W HA 0.936 5.596 4.660 -0.000 0.000 0.324 33 W C -0.181 176.265 176.519 -0.121 0.000 1.253 33 W CA -0.096 57.176 57.345 -0.121 0.000 1.183 33 W CB 1.417 30.832 29.460 -0.075 0.000 1.424 33 W HN 0.994 nan 8.180 nan 0.000 0.566 34 G N 0.354 109.088 108.800 -0.110 0.000 2.351 34 G HA2 0.423 4.383 3.960 0.000 0.000 0.279 34 G HA3 0.423 4.383 3.960 0.000 0.000 0.279 34 G C -1.714 173.142 174.900 -0.075 0.000 1.297 34 G CA -0.323 44.656 45.100 -0.202 0.000 0.886 34 G HN 1.064 nan 8.290 nan 0.000 0.493 35 S N -0.425 115.222 115.700 -0.089 0.000 2.736 35 S HA 0.688 5.158 4.470 0.000 0.000 0.285 35 S C -0.599 173.954 174.600 -0.079 0.000 1.163 35 S CA -0.630 57.530 58.200 -0.066 0.000 1.025 35 S CB 0.320 63.500 63.200 -0.032 0.000 1.030 35 S HN 0.619 nan 8.310 nan 0.000 0.486 36 I N 4.973 125.483 120.570 -0.099 0.000 2.460 36 I HA 0.555 4.726 4.170 0.000 0.000 0.298 36 I C -0.070 175.996 176.117 -0.086 0.000 0.989 36 I CA -0.759 60.482 61.300 -0.098 0.000 1.173 36 I CB 1.867 39.786 38.000 -0.136 0.000 1.338 36 I HN 0.613 nan 8.210 nan 0.000 0.456 37 K N 2.339 122.695 120.400 -0.074 0.000 2.466 37 K HA 0.788 5.108 4.320 0.000 0.000 0.260 37 K C 0.262 176.825 176.600 -0.062 0.000 1.011 37 K CA -0.630 55.621 56.287 -0.060 0.000 0.871 37 K CB 1.863 34.338 32.500 -0.041 0.000 1.404 37 K HN 0.710 nan 8.250 nan 0.000 0.450 38 G N 0.247 109.018 108.800 -0.048 0.000 2.136 38 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 38 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 38 G C -0.446 174.420 174.900 -0.056 0.000 0.989 38 G CA 0.225 45.299 45.100 -0.043 0.000 0.682 38 G HN 0.341 nan 8.290 nan 0.000 0.522 39 L N 1.382 122.561 121.223 -0.074 0.000 2.325 39 L HA 0.565 4.905 4.340 0.000 0.000 0.279 39 L C 1.481 178.370 176.870 0.031 0.000 1.054 39 L CA -0.224 54.546 54.840 -0.117 0.000 0.804 39 L CB 1.491 43.404 42.059 -0.244 0.000 1.200 39 L HN 0.354 nan 8.230 nan 0.000 0.436 40 T N 0.202 114.840 114.554 0.139 0.000 2.928 40 T HA 0.021 4.371 4.350 0.000 0.000 0.305 40 T C 0.196 175.039 174.700 0.239 0.000 1.035 40 T CA -0.534 61.679 62.100 0.190 0.000 1.145 40 T CB 0.585 69.567 68.868 0.191 0.000 0.963 40 T HN 0.673 nan 8.240 nan 0.000 0.545 41 E N 2.343 122.608 120.200 0.109 0.000 2.502 41 E HA 0.392 4.742 4.350 0.000 0.000 0.261 41 E C 0.828 177.452 176.600 0.039 0.000 0.974 41 E CA 0.831 57.275 56.400 0.073 0.000 0.936 41 E CB -0.473 29.248 29.700 0.035 0.000 0.926 41 E HN 1.169 nan 8.360 nan 0.000 0.459 42 G N 2.531 111.347 108.800 0.028 0.000 2.342 42 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 42 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 42 G C -1.058 173.796 174.900 -0.076 0.000 1.243 42 G CA -0.505 44.572 45.100 -0.038 0.000 1.083 42 G HN 0.553 nan 8.290 nan 0.000 0.500 43 L N 1.550 122.686 121.223 -0.146 0.000 2.417 43 L HA 0.607 4.947 4.340 0.000 0.000 0.268 43 L C 0.466 177.145 176.870 -0.320 0.000 1.158 43 L CA -0.222 54.543 54.840 -0.125 0.000 0.819 43 L CB 0.959 42.979 42.059 -0.065 0.000 1.112 43 L HN 0.594 nan 8.230 nan 0.000 0.458 44 H N 1.110 120.193 119.070 0.023 0.000 2.771 44 H HA 0.313 4.869 4.556 0.000 0.000 0.361 44 H C -0.115 175.255 175.328 0.070 0.000 1.108 44 H CA -0.697 55.385 56.048 0.056 0.000 1.201 44 H CB 1.887 31.672 29.762 0.039 0.000 1.681 44 H HN 0.732 nan 8.280 nan 0.000 0.534 45 G N 1.040 109.978 108.800 0.230 0.000 2.554 45 G HA2 0.245 4.205 3.960 0.000 0.000 0.238 45 G HA3 0.245 4.205 3.960 0.000 0.000 0.238 45 G C -1.062 173.847 174.900 0.015 0.000 1.259 45 G CA 0.152 45.298 45.100 0.077 0.000 0.843 45 G HN 0.368 nan 8.290 nan 0.000 0.582 46 F N 1.862 121.368 119.950 -0.741 0.000 3.287 46 F HA 0.396 4.924 4.527 0.000 0.000 0.379 46 F C -0.844 174.607 175.800 -0.582 0.000 1.268 46 F CA -0.985 56.754 58.000 -0.436 0.000 1.220 46 F CB 0.688 39.591 39.000 -0.162 0.000 1.687 46 F HN 0.628 nan 8.300 nan 0.000 0.648 47 H N 2.514 121.503 119.070 -0.135 0.000 2.895 47 H HA 0.695 5.251 4.556 0.000 0.000 0.373 47 H C -1.166 174.076 175.328 -0.144 0.000 1.174 47 H CA -1.349 54.563 56.048 -0.227 0.000 1.144 47 H CB 2.208 31.694 29.762 -0.459 0.000 1.793 47 H HN 0.165 nan 8.280 nan 0.000 0.551 48 V N 3.207 123.116 119.914 -0.007 0.000 2.385 48 V HA 0.098 4.218 4.120 0.000 0.000 0.269 48 V C 0.199 176.328 176.094 0.060 0.000 1.043 48 V CA -0.273 62.045 62.300 0.030 0.000 0.906 48 V CB -0.070 31.762 31.823 0.015 0.000 0.995 48 V HN 0.739 nan 8.190 nan 0.000 0.467 49 H N 2.752 121.785 119.070 -0.060 0.000 2.495 49 H HA 0.220 4.776 4.556 0.000 0.000 0.350 49 H C 0.877 176.113 175.328 -0.153 0.000 1.202 49 H CA -0.414 55.602 56.048 -0.054 0.000 1.322 49 H CB 2.091 31.844 29.762 -0.014 0.000 1.544 49 H HN 0.713 nan 8.280 nan 0.000 0.565 50 E N 1.365 121.487 120.200 -0.129 0.000 2.031 50 E HA -0.109 4.241 4.350 0.000 0.000 0.193 50 E C -0.410 175.886 176.600 -0.506 0.000 0.994 50 E CA 1.042 57.175 56.400 -0.444 0.000 0.800 50 E CB 0.218 29.401 29.700 -0.862 0.000 0.752 50 E HN 0.242 nan 8.360 nan 0.000 0.447 51 F N -0.465 119.486 119.950 0.002 0.000 2.421 51 F HA 0.396 4.923 4.527 0.000 0.000 0.337 51 F C 1.050 176.821 175.800 -0.048 0.000 1.105 51 F CA -0.758 57.224 58.000 -0.031 0.000 1.049 51 F CB 1.645 40.643 39.000 -0.003 0.000 1.139 51 F HN -0.086 nan 8.300 nan 0.000 0.479 52 G N 1.373 110.252 108.800 0.132 0.000 3.452 52 G HA2 0.019 3.979 3.960 0.000 0.000 0.258 52 G HA3 0.019 3.979 3.960 0.000 0.000 0.258 52 G C -0.519 174.409 174.900 0.046 0.000 1.305 52 G CA -0.140 44.985 45.100 0.042 0.000 1.514 52 G HN 0.509 nan 8.290 nan 0.000 0.593 53 D N 0.066 120.514 120.400 0.080 0.000 2.303 53 D HA 0.191 4.832 4.640 0.000 0.000 0.236 53 D C 0.105 176.416 176.300 0.018 0.000 1.068 53 D CA -0.565 53.454 54.000 0.031 0.000 0.830 53 D CB 1.298 42.104 40.800 0.011 0.000 1.109 53 D HN 0.043 nan 8.370 nan 0.000 0.496 54 N N 1.620 120.318 118.700 -0.003 0.000 2.200 54 N HA 0.072 4.812 4.740 0.000 0.000 0.224 54 N C 1.105 176.607 175.510 -0.014 0.000 1.179 54 N CA -0.068 52.976 53.050 -0.010 0.000 0.877 54 N CB 0.637 39.116 38.487 -0.014 0.000 1.072 54 N HN 0.247 nan 8.380 nan 0.000 0.519 55 T N -0.079 114.465 114.554 -0.017 0.000 2.536 55 T HA -0.203 4.147 4.350 0.000 0.000 0.263 55 T C 1.134 175.824 174.700 -0.017 0.000 1.115 55 T CA 1.807 63.894 62.100 -0.020 0.000 1.180 55 T CB -0.269 68.582 68.868 -0.028 0.000 0.864 55 T HN 0.343 nan 8.240 nan 0.000 0.419 56 A N 0.851 123.663 122.820 -0.014 0.000 3.181 56 A HA 0.624 4.944 4.320 0.000 0.000 0.293 56 A C 1.116 178.693 177.584 -0.011 0.000 1.346 56 A CA 0.371 52.402 52.037 -0.011 0.000 1.018 56 A CB -1.043 17.952 19.000 -0.008 0.000 1.093 56 A HN 0.900 nan 8.150 nan 0.000 0.629 57 G N -0.926 107.865 108.800 -0.015 0.000 2.512 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.240 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.240 57 G C 0.986 175.870 174.900 -0.027 0.000 1.246 57 G CA -0.121 44.967 45.100 -0.021 0.000 0.919 57 G HN 0.731 nan 8.290 nan 0.000 0.577 58 c N 0.536 119.111 118.600 -0.042 0.000 2.446 58 c HA 0.130 4.700 4.570 0.000 0.000 0.279 58 c C 3.174 177.231 174.090 -0.056 0.000 1.366 58 c CA 2.037 58.324 56.329 -0.069 0.000 1.763 58 c CB -1.519 40.927 42.510 -0.106 0.000 1.929 58 c HN 0.850 nan 8.230 nan 0.000 0.509 59 T N 1.041 115.580 114.554 -0.024 0.000 2.833 59 T HA -0.140 4.210 4.350 0.000 0.000 0.269 59 T C 1.842 176.568 174.700 0.043 0.000 1.054 59 T CA 1.804 63.910 62.100 0.010 0.000 1.135 59 T CB -0.295 68.582 68.868 0.015 0.000 0.869 59 T HN 0.612 nan 8.240 nan 0.000 0.466 60 S N 1.679 117.398 115.700 0.032 0.000 2.447 60 S HA 0.052 4.522 4.470 0.000 0.000 0.233 60 S C 2.499 177.180 174.600 0.136 0.000 1.006 60 S CA 0.626 58.859 58.200 0.054 0.000 0.957 60 S CB -0.444 62.766 63.200 0.016 0.000 0.773 60 S HN 0.624 nan 8.310 nan 0.000 0.507 61 A N 1.342 124.231 122.820 0.116 0.000 2.131 61 A HA 0.363 4.683 4.320 0.000 0.000 0.220 61 A C 1.569 179.339 177.584 0.310 0.000 1.158 61 A CA 1.152 53.290 52.037 0.168 0.000 0.665 61 A CB -1.200 17.794 19.000 -0.011 0.000 0.795 61 A HN 0.907 nan 8.150 nan 0.000 0.460 62 G N -1.151 107.843 108.800 0.324 0.000 2.593 62 G HA2 -0.168 3.793 3.960 0.000 0.000 0.237 62 G HA3 -0.168 3.793 3.960 0.000 0.000 0.237 62 G C -2.445 172.642 174.900 0.312 0.000 1.312 62 G CA -0.106 45.197 45.100 0.338 0.000 0.896 62 G HN 0.575 nan 8.290 nan 0.000 0.574 63 P HA 0.289 nan 4.420 nan 0.000 0.297 63 P C -0.185 177.059 177.300 -0.094 0.000 1.307 63 P CA -0.570 62.575 63.100 0.075 0.000 0.773 63 P CB 0.346 32.020 31.700 -0.042 0.000 1.265 64 H N -0.792 117.997 119.070 -0.468 0.000 3.001 64 H HA -0.019 4.537 4.556 0.000 0.000 0.334 64 H C -0.014 175.116 175.328 -0.330 0.000 1.034 64 H CA -0.329 55.408 56.048 -0.519 0.000 1.420 64 H CB -0.023 29.500 29.762 -0.397 0.000 1.405 64 H HN 0.278 nan 8.280 nan 0.000 0.593 65 F N 4.123 123.919 119.950 -0.257 0.000 2.557 65 F HA -0.022 4.505 4.527 0.000 0.000 0.384 65 F C 0.234 175.906 175.800 -0.212 0.000 1.057 65 F CA -0.425 57.437 58.000 -0.230 0.000 1.169 65 F CB -0.077 38.821 39.000 -0.171 0.000 1.070 65 F HN 0.472 nan 8.300 nan 0.000 0.554 66 N N 8.072 126.464 118.700 -0.513 0.000 2.697 66 N HA 0.291 5.031 4.740 0.000 0.000 0.253 66 N C -2.232 173.020 175.510 -0.430 0.000 1.604 66 N CA -1.396 51.356 53.050 -0.498 0.000 0.772 66 N CB 0.631 38.825 38.487 -0.488 0.000 1.267 66 N HN 0.277 nan 8.380 nan 0.000 0.510 67 P HA 0.043 nan 4.420 nan 0.000 0.227 67 P C 0.844 178.029 177.300 -0.192 0.000 1.161 67 P CA 0.510 63.412 63.100 -0.331 0.000 0.788 67 P CB 0.640 32.117 31.700 -0.370 0.000 0.822 68 L N -0.576 120.520 121.223 -0.211 0.000 2.611 68 L HA 0.150 4.490 4.340 0.000 0.000 0.229 68 L C 0.310 177.136 176.870 -0.074 0.000 1.137 68 L CA -0.008 54.767 54.840 -0.108 0.000 0.901 68 L CB -0.737 41.263 42.059 -0.099 0.000 1.098 68 L HN -0.119 nan 8.230 nan 0.000 0.456 69 S N 0.178 115.826 115.700 -0.086 0.000 3.682 69 S HA -0.189 4.281 4.470 0.000 0.000 0.354 69 S C 0.514 175.107 174.600 -0.012 0.000 1.034 69 S CA 0.743 58.914 58.200 -0.049 0.000 1.084 69 S CB -1.129 62.050 63.200 -0.035 0.000 0.903 69 S HN 0.534 nan 8.310 nan 0.000 0.470 70 R N 0.615 121.128 120.500 0.021 0.000 2.719 70 R HA 0.547 4.887 4.340 0.000 0.000 0.233 70 R C 0.170 176.533 176.300 0.104 0.000 1.257 70 R CA -0.944 55.178 56.100 0.037 0.000 1.109 70 R CB 0.533 30.832 30.300 -0.002 0.000 1.447 70 R HN 0.028 nan 8.270 nan 0.000 0.537 71 K N 0.731 121.126 120.400 -0.009 0.000 2.087 71 K HA 0.138 4.458 4.320 0.000 0.000 0.255 71 K C -0.278 176.082 176.600 -0.400 0.000 0.988 71 K CA -0.548 55.694 56.287 -0.075 0.000 0.915 71 K CB 0.975 33.434 32.500 -0.070 0.000 1.043 71 K HN 0.502 nan 8.250 nan 0.000 0.457 72 H N -0.596 118.093 119.070 -0.636 0.000 2.852 72 H HA 0.319 4.875 4.556 0.000 0.000 0.362 72 H C 0.188 175.270 175.328 -0.409 0.000 1.122 72 H CA 1.424 56.958 56.048 -0.856 0.000 1.419 72 H CB 0.594 30.057 29.762 -0.499 0.000 1.401 72 H HN 0.749 nan 8.280 nan 0.000 0.609 73 G N 0.951 109.147 108.800 -1.006 0.000 2.488 73 G HA2 0.453 4.413 3.960 0.000 0.000 0.301 73 G HA3 0.453 4.413 3.960 0.000 0.000 0.301 73 G C -0.544 174.042 174.900 -0.523 0.000 1.339 73 G CA -0.469 44.281 45.100 -0.584 0.000 0.803 73 G HN 0.866 nan 8.290 nan 0.000 0.482 74 G N -0.519 108.137 108.800 -0.240 0.000 2.537 74 G HA2 0.545 4.505 3.960 0.000 0.000 0.273 74 G HA3 0.545 4.505 3.960 0.000 0.000 0.273 74 G C -0.828 174.022 174.900 -0.083 0.000 1.189 74 G CA -0.718 44.312 45.100 -0.115 0.000 0.881 74 G HN 0.373 nan 8.290 nan 0.000 0.535 75 P HA -0.077 nan 4.420 nan 0.000 0.217 75 P C 1.302 178.598 177.300 -0.005 0.000 1.150 75 P CA 1.193 64.293 63.100 -0.000 0.000 0.832 75 P CB 0.285 32.010 31.700 0.041 0.000 0.787 76 K N -0.587 119.810 120.400 -0.005 0.000 2.211 76 K HA -0.020 4.300 4.320 0.000 0.000 0.203 76 K C 0.464 177.052 176.600 -0.020 0.000 1.050 76 K CA 0.460 56.743 56.287 -0.005 0.000 0.945 76 K CB -0.487 32.012 32.500 -0.001 0.000 0.732 76 K HN 0.210 nan 8.250 nan 0.000 0.451 77 D N 1.532 121.908 120.400 -0.040 0.000 2.443 77 D HA -0.067 4.573 4.640 0.000 0.000 0.239 77 D C 1.016 177.286 176.300 -0.051 0.000 1.136 77 D CA 0.362 54.330 54.000 -0.053 0.000 0.879 77 D CB 1.226 41.975 40.800 -0.085 0.000 1.195 77 D HN 0.200 nan 8.370 nan 0.000 0.443 78 E N 1.554 121.728 120.200 -0.042 0.000 2.028 78 E HA -0.197 4.153 4.350 0.000 0.000 0.190 78 E C 0.209 176.778 176.600 -0.052 0.000 0.984 78 E CA 0.486 56.865 56.400 -0.035 0.000 0.800 78 E CB 0.177 29.863 29.700 -0.024 0.000 0.758 78 E HN 0.272 nan 8.360 nan 0.000 0.448 79 E N 1.403 121.564 120.200 -0.064 0.000 1.795 79 E HA 0.011 4.361 4.350 0.000 0.000 0.261 79 E C -0.901 175.617 176.600 -0.138 0.000 1.238 79 E CA 0.012 56.362 56.400 -0.084 0.000 1.001 79 E CB -0.139 29.516 29.700 -0.074 0.000 1.065 79 E HN 0.246 nan 8.360 nan 0.000 0.418 80 R N 1.791 122.204 120.500 -0.144 0.000 2.799 80 R HA 0.470 4.810 4.340 0.000 0.000 0.270 80 R C -0.758 175.454 176.300 -0.147 0.000 1.010 80 R CA -0.965 55.005 56.100 -0.217 0.000 0.916 80 R CB 0.742 30.942 30.300 -0.167 0.000 1.228 80 R HN 0.311 nan 8.270 nan 0.000 0.469 81 H N -0.142 118.862 119.070 -0.109 0.000 2.629 81 H HA 0.067 4.623 4.556 0.000 0.000 0.357 81 H C 1.123 176.361 175.328 -0.149 0.000 1.121 81 H CA -0.634 55.346 56.048 -0.112 0.000 1.406 81 H CB 1.641 31.397 29.762 -0.009 0.000 1.456 81 H HN 0.281 nan 8.280 nan 0.000 0.579 82 V N 2.728 122.556 119.914 -0.143 0.000 2.380 82 V HA -0.234 3.886 4.120 0.000 0.000 0.251 82 V C 2.235 178.305 176.094 -0.040 0.000 1.063 82 V CA 2.357 64.515 62.300 -0.236 0.000 1.055 82 V CB -0.643 30.831 31.823 -0.582 0.000 0.657 82 V HN 1.068 nan 8.190 nan 0.000 0.455 83 G N -0.951 107.871 108.800 0.037 0.000 2.920 83 G HA2 -0.046 3.914 3.960 0.000 0.000 0.208 83 G HA3 -0.046 3.914 3.960 0.000 0.000 0.208 83 G C 0.158 175.121 174.900 0.105 0.000 1.159 83 G CA -0.125 45.047 45.100 0.119 0.000 0.784 83 G HN 0.440 nan 8.290 nan 0.000 0.535 84 D N 0.936 121.419 120.400 0.138 0.000 2.435 84 D HA 0.171 4.811 4.640 0.000 0.000 0.230 84 D C 1.163 177.549 176.300 0.143 0.000 1.215 84 D CA -0.012 54.108 54.000 0.199 0.000 0.947 84 D CB 1.124 41.954 40.800 0.050 0.000 1.048 84 D HN 0.119 nan 8.370 nan 0.000 0.512 85 L N 1.322 122.632 121.223 0.146 0.000 2.611 85 L HA 0.184 4.524 4.340 0.000 0.000 0.229 85 L C 1.600 178.562 176.870 0.153 0.000 1.137 85 L CA -0.107 54.797 54.840 0.108 0.000 0.901 85 L CB -0.325 41.754 42.059 0.032 0.000 1.098 85 L HN 0.541 nan 8.230 nan 0.000 0.456 86 G N 0.734 109.636 108.800 0.170 0.000 2.514 86 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 86 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 86 G C -0.134 174.844 174.900 0.130 0.000 1.150 86 G CA -0.317 44.876 45.100 0.155 0.000 0.959 86 G HN 0.289 nan 8.290 nan 0.000 0.556 87 N N -0.065 118.706 118.700 0.118 0.000 2.404 87 N HA 0.679 5.419 4.740 0.000 0.000 0.297 87 N C -0.129 175.408 175.510 0.044 0.000 1.163 87 N CA 0.329 53.433 53.050 0.090 0.000 0.864 87 N CB 1.990 40.516 38.487 0.065 0.000 1.247 87 N HN 1.358 nan 8.380 nan 0.000 0.510 88 V N -1.946 117.959 119.914 -0.016 0.000 2.823 88 V HA 0.677 4.797 4.120 0.000 0.000 0.312 88 V C -0.100 175.980 176.094 -0.023 0.000 1.072 88 V CA -0.591 61.636 62.300 -0.121 0.000 0.937 88 V CB 1.603 33.188 31.823 -0.396 0.000 1.013 88 V HN 0.507 nan 8.190 nan 0.000 0.430 89 T N 3.607 118.144 114.554 -0.029 0.000 2.771 89 T HA 0.766 5.116 4.350 0.000 0.000 0.281 89 T C 0.070 174.782 174.700 0.021 0.000 0.982 89 T CA 0.128 62.234 62.100 0.010 0.000 0.978 89 T CB 1.280 70.146 68.868 -0.002 0.000 0.930 89 T HN 1.349 nan 8.240 nan 0.000 0.447 90 A N 3.630 126.494 122.820 0.073 0.000 2.292 90 A HA 0.651 4.971 4.320 0.000 0.000 0.319 90 A C 0.017 177.625 177.584 0.040 0.000 1.206 90 A CA -0.923 51.153 52.037 0.064 0.000 0.835 90 A CB 0.442 19.527 19.000 0.141 0.000 1.164 90 A HN 0.836 nan 8.150 nan 0.000 0.505 91 D N 2.349 122.759 120.400 0.018 0.000 2.340 91 D HA 0.227 4.867 4.640 0.000 0.000 0.251 91 D C 0.797 177.105 176.300 0.014 0.000 1.080 91 D CA -0.659 53.348 54.000 0.012 0.000 0.971 91 D CB 0.660 41.462 40.800 0.004 0.000 1.137 91 D HN 0.318 nan 8.370 nan 0.000 0.475 92 K N 1.509 121.915 120.400 0.011 0.000 2.091 92 K HA -0.292 4.028 4.320 0.000 0.000 0.225 92 K C 0.850 177.456 176.600 0.011 0.000 1.028 92 K CA 2.521 58.814 56.287 0.011 0.000 0.965 92 K CB -1.504 31.000 32.500 0.007 0.000 0.786 92 K HN 0.694 nan 8.250 nan 0.000 0.459 93 D N -0.444 119.959 120.400 0.006 0.000 2.323 93 D HA 0.264 4.904 4.640 0.000 0.000 0.239 93 D C 0.920 177.220 176.300 0.000 0.000 1.129 93 D CA 0.671 54.673 54.000 0.003 0.000 0.865 93 D CB 0.055 40.855 40.800 -0.000 0.000 0.913 93 D HN 0.550 nan 8.370 nan 0.000 0.517 94 G N -0.245 108.558 108.800 0.005 0.000 2.157 94 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 94 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 94 G C 0.252 175.142 174.900 -0.016 0.000 0.979 94 G CA 0.148 45.248 45.100 0.000 0.000 0.650 94 G HN 0.618 nan 8.290 nan 0.000 0.529 95 V N -1.816 118.089 119.914 -0.014 0.000 2.394 95 V HA 0.896 5.016 4.120 0.000 0.000 0.282 95 V C 0.363 176.439 176.094 -0.030 0.000 1.031 95 V CA -0.543 61.741 62.300 -0.027 0.000 0.881 95 V CB 1.550 33.361 31.823 -0.020 0.000 0.982 95 V HN 1.605 nan 8.190 nan 0.000 0.451 96 A N 3.078 125.865 122.820 -0.055 0.000 2.293 96 A HA 0.565 4.885 4.320 0.000 0.000 0.312 96 A C -0.301 177.234 177.584 -0.080 0.000 1.309 96 A CA -0.509 51.487 52.037 -0.069 0.000 0.839 96 A CB 0.234 19.170 19.000 -0.107 0.000 1.155 96 A HN 0.817 nan 8.150 nan 0.000 0.501 97 D N 2.900 123.268 120.400 -0.052 0.000 2.483 97 D HA 0.216 4.856 4.640 0.000 0.000 0.220 97 D C 0.153 176.428 176.300 -0.042 0.000 1.173 97 D CA 0.384 54.364 54.000 -0.034 0.000 0.964 97 D CB 0.980 41.775 40.800 -0.008 0.000 1.046 97 D HN 0.242 nan 8.370 nan 0.000 0.517 98 V N 1.782 121.650 119.914 -0.076 0.000 2.572 98 V HA 0.144 4.264 4.120 0.000 0.000 0.291 98 V C 0.854 176.957 176.094 0.016 0.000 1.039 98 V CA 0.224 62.464 62.300 -0.101 0.000 1.055 98 V CB 1.260 32.956 31.823 -0.211 0.000 0.969 98 V HN 0.429 nan 8.190 nan 0.000 0.482 99 S N 6.145 121.860 115.700 0.025 0.000 2.385 99 S HA 0.543 5.013 4.470 0.000 0.000 0.191 99 S C -0.904 173.735 174.600 0.065 0.000 1.196 99 S CA -0.566 57.681 58.200 0.078 0.000 1.178 99 S CB -0.028 63.203 63.200 0.052 0.000 1.258 99 S HN 0.529 nan 8.310 nan 0.000 0.430 100 I N 2.517 123.144 120.570 0.095 0.000 2.750 100 I HA 0.575 4.745 4.170 0.000 0.000 0.308 100 I C -0.031 176.149 176.117 0.105 0.000 1.016 100 I CA -0.805 60.556 61.300 0.101 0.000 1.098 100 I CB 2.140 40.228 38.000 0.148 0.000 1.279 100 I HN 0.546 nan 8.210 nan 0.000 0.454 101 E N 3.003 123.257 120.200 0.091 0.000 2.263 101 E HA 0.380 4.730 4.350 0.000 0.000 0.268 101 E C -1.912 174.743 176.600 0.091 0.000 0.884 101 E CA -0.507 55.947 56.400 0.090 0.000 0.766 101 E CB 2.167 31.904 29.700 0.061 0.000 1.196 101 E HN 0.578 nan 8.360 nan 0.000 0.416 102 D N 1.385 121.850 120.400 0.108 0.000 2.732 102 D HA 0.374 5.014 4.640 0.000 0.000 0.229 102 D C -0.449 175.914 176.300 0.104 0.000 1.152 102 D CA -0.442 53.621 54.000 0.104 0.000 0.854 102 D CB 2.074 42.946 40.800 0.121 0.000 1.590 102 D HN 0.231 nan 8.370 nan 0.000 0.468 103 S N 0.556 116.310 115.700 0.089 0.000 2.526 103 S HA 0.080 4.550 4.470 0.000 0.000 0.220 103 S C 1.515 176.181 174.600 0.110 0.000 1.017 103 S CA -0.222 58.031 58.200 0.088 0.000 0.930 103 S CB 0.617 63.856 63.200 0.065 0.000 0.856 103 S HN 0.373 nan 8.310 nan 0.000 0.497 104 V N 3.100 123.081 119.914 0.111 0.000 2.379 104 V HA 0.126 4.246 4.120 0.000 0.000 0.243 104 V C 1.212 177.424 176.094 0.197 0.000 1.035 104 V CA 0.671 63.054 62.300 0.138 0.000 1.035 104 V CB -0.567 31.286 31.823 0.049 0.000 0.673 104 V HN 0.576 nan 8.190 nan 0.000 0.457 105 I N -1.028 119.632 120.570 0.149 0.000 2.938 105 I HA 0.436 4.606 4.170 0.000 0.000 0.285 105 I C 0.122 176.354 176.117 0.191 0.000 1.182 105 I CA 0.601 62.006 61.300 0.174 0.000 1.388 105 I CB 0.701 38.797 38.000 0.160 0.000 1.390 105 I HN 0.134 nan 8.210 nan 0.000 0.600 106 S N 2.970 118.778 115.700 0.180 0.000 2.570 106 S HA 0.513 4.983 4.470 0.000 0.000 0.270 106 S C -0.115 174.525 174.600 0.067 0.000 1.149 106 S CA -0.889 57.388 58.200 0.129 0.000 0.837 106 S CB 1.550 64.825 63.200 0.125 0.000 1.124 106 S HN 0.708 nan 8.310 nan 0.000 0.465 107 L N 2.607 123.857 121.223 0.045 0.000 2.653 107 L HA 0.345 4.686 4.340 0.000 0.000 0.231 107 L C 0.061 176.935 176.870 0.006 0.000 1.153 107 L CA -0.030 54.809 54.840 -0.001 0.000 0.933 107 L CB -0.137 41.929 42.059 0.013 0.000 1.175 107 L HN 0.660 nan 8.230 nan 0.000 0.473 108 S N -1.621 114.095 115.700 0.026 0.000 2.543 108 S HA 0.769 5.239 4.470 0.000 0.000 0.273 108 S C -0.208 174.409 174.600 0.029 0.000 1.152 108 S CA -0.192 58.020 58.200 0.020 0.000 0.910 108 S CB 2.237 65.445 63.200 0.015 0.000 1.105 108 S HN 0.367 nan 8.310 nan 0.000 0.465 109 G N 2.663 111.480 108.800 0.028 0.000 2.508 109 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 109 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 109 G C 0.143 175.086 174.900 0.071 0.000 1.287 109 G CA 0.664 45.781 45.100 0.027 0.000 0.916 109 G HN 0.953 nan 8.290 nan 0.000 0.574 110 D N -0.890 119.548 120.400 0.062 0.000 2.133 110 D HA -0.087 4.553 4.640 0.000 0.000 0.195 110 D C 1.853 178.348 176.300 0.324 0.000 0.997 110 D CA 1.949 56.037 54.000 0.147 0.000 0.840 110 D CB -0.137 40.725 40.800 0.103 0.000 0.947 110 D HN 0.576 nan 8.370 nan 0.000 0.452 111 H N -1.188 117.949 119.070 0.111 0.000 2.533 111 H HA 0.151 4.707 4.556 0.000 0.000 0.271 111 H C 0.264 175.736 175.328 0.241 0.000 1.000 111 H CA -0.888 55.268 56.048 0.181 0.000 1.149 111 H CB 0.014 29.834 29.762 0.096 0.000 1.375 111 H HN 0.147 nan 8.280 nan 0.000 0.582 112 C N 2.678 122.128 119.300 0.250 0.000 2.601 112 C HA -0.023 4.437 4.460 0.000 0.000 0.405 112 C C 2.113 177.076 174.990 -0.045 0.000 1.441 112 C CA -0.225 58.843 59.018 0.084 0.000 1.555 112 C CB -1.722 26.036 27.740 0.030 0.000 2.450 112 C HN 0.637 nan 8.230 nan 0.000 0.614 113 I N 4.572 125.079 120.570 -0.106 0.000 3.728 113 I HA 0.301 4.471 4.170 0.000 0.000 0.307 113 I C 0.665 176.593 176.117 -0.314 0.000 1.276 113 I CA 0.094 61.225 61.300 -0.281 0.000 1.285 113 I CB -0.311 37.553 38.000 -0.228 0.000 1.038 113 I HN 0.468 nan 8.210 nan 0.000 0.445 114 I N 3.393 123.821 120.570 -0.236 0.000 2.618 114 I HA 0.192 4.363 4.170 0.000 0.000 0.284 114 I C 1.459 177.473 176.117 -0.172 0.000 1.146 114 I CA 1.181 62.357 61.300 -0.206 0.000 1.425 114 I CB 0.570 38.486 38.000 -0.140 0.000 1.383 114 I HN 0.534 nan 8.210 nan 0.000 0.562 115 G N 4.960 113.668 108.800 -0.153 0.000 2.176 115 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 115 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 115 G C 0.309 175.135 174.900 -0.123 0.000 0.979 115 G CA -0.350 44.684 45.100 -0.111 0.000 0.641 115 G HN 0.597 nan 8.290 nan 0.000 0.530 116 R N -0.386 120.002 120.500 -0.188 0.000 2.875 116 R HA 0.677 5.017 4.340 0.000 0.000 0.251 116 R C -0.485 175.734 176.300 -0.135 0.000 1.123 116 R CA -0.457 55.526 56.100 -0.194 0.000 1.064 116 R CB 0.882 30.955 30.300 -0.379 0.000 1.205 116 R HN 0.105 nan 8.270 nan 0.000 0.503 117 T N 1.841 116.346 114.554 -0.082 0.000 2.799 117 T HA 0.266 4.616 4.350 0.000 0.000 0.286 117 T C -0.543 174.144 174.700 -0.021 0.000 0.973 117 T CA -0.517 61.557 62.100 -0.042 0.000 1.035 117 T CB 0.829 69.683 68.868 -0.024 0.000 0.932 117 T HN 0.139 nan 8.240 nan 0.000 0.469 118 L N 4.821 126.035 121.223 -0.014 0.000 2.357 118 L HA 0.725 5.065 4.340 0.000 0.000 0.273 118 L C -0.962 175.914 176.870 0.009 0.000 1.080 118 L CA -0.173 54.669 54.840 0.003 0.000 0.803 118 L CB 1.120 43.216 42.059 0.061 0.000 1.174 118 L HN 0.437 nan 8.230 nan 0.000 0.443 119 V N 5.176 125.112 119.914 0.036 0.000 2.711 119 V HA 0.385 4.505 4.120 0.000 0.000 0.304 119 V C -0.697 175.545 176.094 0.247 0.000 1.097 119 V CA -0.699 61.642 62.300 0.067 0.000 0.906 119 V CB 1.932 33.716 31.823 -0.065 0.000 1.015 119 V HN 0.597 nan 8.190 nan 0.000 0.427 120 V N 4.981 125.025 119.914 0.217 0.000 2.617 120 V HA 0.632 4.752 4.120 0.000 0.000 0.298 120 V C -0.470 175.729 176.094 0.175 0.000 1.048 120 V CA -0.113 62.361 62.300 0.289 0.000 0.964 120 V CB 1.689 33.603 31.823 0.152 0.000 1.004 120 V HN 0.903 nan 8.190 nan 0.000 0.466 121 H N 2.869 122.039 119.070 0.167 0.000 2.771 121 H HA 0.314 4.870 4.556 0.000 0.000 0.367 121 H C 0.428 175.918 175.328 0.270 0.000 1.172 121 H CA -0.144 56.028 56.048 0.206 0.000 1.186 121 H CB 2.371 32.291 29.762 0.264 0.000 1.790 121 H HN 0.861 nan 8.280 nan 0.000 0.556 122 E N 1.731 122.113 120.200 0.302 0.000 2.007 122 E HA -0.105 4.245 4.350 0.000 0.000 0.194 122 E C -0.229 176.540 176.600 0.281 0.000 0.999 122 E CA 1.232 57.785 56.400 0.256 0.000 0.811 122 E CB 0.321 30.116 29.700 0.158 0.000 0.762 122 E HN 0.428 nan 8.360 nan 0.000 0.450 123 K N -0.327 120.198 120.400 0.209 0.000 2.416 123 K HA 0.535 4.855 4.320 0.000 0.000 0.244 123 K C -0.564 176.079 176.600 0.071 0.000 1.044 123 K CA -0.493 55.844 56.287 0.082 0.000 0.972 123 K CB 1.223 33.771 32.500 0.079 0.000 1.286 123 K HN 0.129 nan 8.250 nan 0.000 0.500 124 A N 1.099 123.918 122.820 -0.002 0.000 2.354 124 A HA 0.071 4.391 4.320 0.000 0.000 0.269 124 A C -0.507 177.129 177.584 0.086 0.000 1.109 124 A CA -0.249 51.801 52.037 0.021 0.000 0.800 124 A CB 0.231 19.218 19.000 -0.020 0.000 1.045 124 A HN 0.668 nan 8.150 nan 0.000 0.489 125 D N 1.218 121.697 120.400 0.131 0.000 2.343 125 D HA 0.134 4.774 4.640 0.000 0.000 0.255 125 D C 0.430 176.819 176.300 0.148 0.000 1.187 125 D CA -0.101 54.017 54.000 0.196 0.000 0.875 125 D CB 0.953 41.963 40.800 0.350 0.000 1.136 125 D HN 0.526 nan 8.370 nan 0.000 0.469 126 D N 3.988 124.464 120.400 0.126 0.000 2.352 126 D HA -0.085 4.555 4.640 0.000 0.000 0.232 126 D C 1.103 177.457 176.300 0.090 0.000 1.055 126 D CA -0.076 53.975 54.000 0.085 0.000 0.891 126 D CB -0.555 40.279 40.800 0.057 0.000 0.897 126 D HN 0.565 nan 8.370 nan 0.000 0.529 127 L N -1.242 120.063 121.223 0.136 0.000 3.843 127 L HA -0.258 4.082 4.340 0.000 0.000 0.411 127 L C 1.429 178.303 176.870 0.005 0.000 1.205 127 L CA 0.232 55.104 54.840 0.053 0.000 0.945 127 L CB -2.211 39.860 42.059 0.020 0.000 1.929 127 L HN 0.444 nan 8.230 nan 0.000 0.934 128 G N -0.605 108.254 108.800 0.099 0.000 2.184 128 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 128 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 128 G C 0.660 175.570 174.900 0.017 0.000 0.975 128 G CA 0.679 45.815 45.100 0.061 0.000 0.642 128 G HN 0.528 nan 8.290 nan 0.000 0.536 129 K N 0.696 121.105 120.400 0.016 0.000 2.596 129 K HA 0.339 4.660 4.320 0.000 0.000 0.211 129 K C 2.110 178.716 176.600 0.010 0.000 1.046 129 K CA 0.318 56.608 56.287 0.006 0.000 1.202 129 K CB 0.432 32.934 32.500 0.003 0.000 0.925 129 K HN 0.298 nan 8.250 nan 0.000 0.486 130 G N 0.652 109.461 108.800 0.015 0.000 2.430 130 G HA2 -0.013 3.948 3.960 0.000 0.000 0.216 130 G HA3 -0.013 3.948 3.960 0.000 0.000 0.216 130 G C 1.126 176.029 174.900 0.005 0.000 1.146 130 G CA 0.704 45.811 45.100 0.012 0.000 0.793 130 G HN 0.441 nan 8.290 nan 0.000 0.537 131 G N 0.354 109.155 108.800 0.002 0.000 2.299 131 G HA2 -0.324 3.636 3.960 0.000 0.000 0.237 131 G HA3 -0.324 3.636 3.960 0.000 0.000 0.237 131 G C 0.600 175.498 174.900 -0.003 0.000 1.027 131 G CA 0.603 45.702 45.100 -0.001 0.000 0.619 131 G HN 1.031 nan 8.290 nan 0.000 0.513 132 N N 1.103 119.802 118.700 -0.003 0.000 2.379 132 N HA 0.459 5.199 4.740 0.000 0.000 0.260 132 N C 1.077 176.581 175.510 -0.010 0.000 1.254 132 N CA 0.462 53.509 53.050 -0.005 0.000 0.958 132 N CB 0.705 39.189 38.487 -0.004 0.000 1.208 132 N HN 0.293 nan 8.380 nan 0.000 0.532 133 E N -0.100 120.093 120.200 -0.011 0.000 2.051 133 E HA -0.257 4.093 4.350 0.000 0.000 0.192 133 E C 1.377 177.962 176.600 -0.025 0.000 0.991 133 E CA 1.578 57.969 56.400 -0.015 0.000 0.799 133 E CB -0.256 29.437 29.700 -0.012 0.000 0.748 133 E HN 0.728 nan 8.360 nan 0.000 0.449 134 E N -0.149 120.034 120.200 -0.028 0.000 2.153 134 E HA -0.119 4.231 4.350 0.000 0.000 0.194 134 E C 1.944 178.500 176.600 -0.073 0.000 0.988 134 E CA 1.176 57.548 56.400 -0.048 0.000 0.811 134 E CB -0.541 29.138 29.700 -0.035 0.000 0.746 134 E HN 0.229 nan 8.360 nan 0.000 0.466 135 S N -1.282 114.392 115.700 -0.044 0.000 2.419 135 S HA -0.135 4.335 4.470 0.000 0.000 0.233 135 S C 1.761 176.349 174.600 -0.019 0.000 1.016 135 S CA 1.671 59.852 58.200 -0.032 0.000 0.974 135 S CB -0.418 62.783 63.200 0.002 0.000 0.786 135 S HN 0.343 nan 8.310 nan 0.000 0.492 136 T N 0.955 115.493 114.554 -0.027 0.000 3.118 136 T HA 0.148 4.498 4.350 0.000 0.000 0.260 136 T C 1.446 176.127 174.700 -0.032 0.000 1.139 136 T CA 0.686 62.776 62.100 -0.016 0.000 1.085 136 T CB 0.054 68.910 68.868 -0.020 0.000 0.934 136 T HN 0.450 nan 8.240 nan 0.000 0.518 137 K N 0.134 120.466 120.400 -0.113 0.000 2.363 137 K HA 0.083 4.403 4.320 0.000 0.000 0.215 137 K C 2.434 178.729 176.600 -0.509 0.000 1.179 137 K CA 0.851 57.040 56.287 -0.164 0.000 0.856 137 K CB 0.096 32.517 32.500 -0.133 0.000 1.371 137 K HN 0.206 nan 8.250 nan 0.000 0.455 138 T N -2.514 111.714 114.554 -0.542 0.000 3.014 138 T HA 0.195 4.545 4.350 0.000 0.000 0.250 138 T C 1.337 175.566 174.700 -0.787 0.000 1.060 138 T CA 0.641 62.324 62.100 -0.696 0.000 1.040 138 T CB 0.716 69.428 68.868 -0.261 0.000 0.971 138 T HN 0.407 nan 8.240 nan 0.000 0.497 139 G N 2.239 110.628 108.800 -0.686 0.000 2.143 139 G HA2 -0.344 3.616 3.960 0.000 0.000 0.249 139 G HA3 -0.344 3.616 3.960 0.000 0.000 0.249 139 G C 0.380 175.238 174.900 -0.070 0.000 0.981 139 G CA 0.143 45.059 45.100 -0.307 0.000 0.665 139 G HN 0.711 nan 8.290 nan 0.000 0.528 140 N N -1.751 116.901 118.700 -0.081 0.000 2.693 140 N HA -0.268 4.472 4.740 0.000 0.000 0.249 140 N C 1.461 177.001 175.510 0.050 0.000 1.119 140 N CA 0.951 53.999 53.050 -0.003 0.000 0.717 140 N CB -0.864 37.628 38.487 0.009 0.000 1.071 140 N HN 1.399 nan 8.380 nan 0.000 0.555 141 A N 0.113 122.975 122.820 0.070 0.000 2.238 141 A HA 0.498 4.818 4.320 0.000 0.000 0.208 141 A C 1.558 179.313 177.584 0.285 0.000 1.177 141 A CA 1.290 53.420 52.037 0.156 0.000 0.804 141 A CB -0.204 18.877 19.000 0.135 0.000 0.823 141 A HN 0.908 nan 8.150 nan 0.000 0.482 142 G N -0.328 108.623 108.800 0.252 0.000 2.584 142 G HA2 -0.065 3.895 3.960 0.000 0.000 0.229 142 G HA3 -0.065 3.895 3.960 0.000 0.000 0.229 142 G C 0.377 175.450 174.900 0.288 0.000 1.320 142 G CA 0.210 45.447 45.100 0.230 0.000 0.891 142 G HN 1.712 nan 8.290 nan 0.000 0.573 143 S N -0.438 115.352 115.700 0.149 0.000 2.596 143 S HA 0.549 5.019 4.470 0.000 0.000 0.260 143 S C 0.480 175.017 174.600 -0.105 0.000 1.336 143 S CA 0.440 58.668 58.200 0.047 0.000 0.993 143 S CB 0.894 64.112 63.200 0.029 0.000 0.923 143 S HN 0.826 nan 8.310 nan 0.000 0.567 144 R N 1.309 121.700 120.500 -0.181 0.000 2.230 144 R HA 0.358 4.698 4.340 0.000 0.000 0.337 144 R C 0.604 176.806 176.300 -0.163 0.000 1.063 144 R CA -0.303 55.605 56.100 -0.319 0.000 0.935 144 R CB 0.391 30.523 30.300 -0.279 0.000 1.121 144 R HN 0.626 nan 8.270 nan 0.000 0.486 145 L N 1.353 122.496 121.223 -0.133 0.000 2.023 145 L HA 0.114 4.454 4.340 0.000 0.000 0.205 145 L C 0.880 177.708 176.870 -0.069 0.000 1.073 145 L CA 0.943 55.740 54.840 -0.071 0.000 0.745 145 L CB -0.019 42.006 42.059 -0.056 0.000 0.900 145 L HN 0.575 nan 8.230 nan 0.000 0.435 146 A N -1.367 121.411 122.820 -0.070 0.000 2.549 146 A HA 0.598 4.918 4.320 0.000 0.000 0.297 146 A C -1.029 176.531 177.584 -0.040 0.000 1.061 146 A CA -0.585 51.422 52.037 -0.049 0.000 0.690 146 A CB 1.409 20.386 19.000 -0.038 0.000 1.287 146 A HN 0.361 nan 8.150 nan 0.000 0.402 147 c N -0.660 117.918 118.600 -0.037 0.000 3.332 147 c HA 1.063 5.633 4.570 0.000 0.000 0.329 147 c C 0.072 174.151 174.090 -0.018 0.000 1.434 147 c CA -0.063 56.247 56.329 -0.033 0.000 1.314 147 c CB 1.237 43.698 42.510 -0.082 0.000 1.664 147 c HN 2.381 nan 8.230 nan 0.000 0.457 148 G N -0.043 108.751 108.800 -0.011 0.000 2.667 148 G HA2 0.591 4.551 3.960 0.000 0.000 0.294 148 G HA3 0.591 4.551 3.960 0.000 0.000 0.294 148 G C -1.615 173.278 174.900 -0.011 0.000 1.467 148 G CA -0.453 44.643 45.100 -0.007 0.000 0.852 148 G HN 1.277 nan 8.290 nan 0.000 0.521 149 V N 1.712 121.615 119.914 -0.018 0.000 2.614 149 V HA 0.258 4.378 4.120 0.000 0.000 0.291 149 V C 0.711 176.779 176.094 -0.042 0.000 1.049 149 V CA -0.221 62.059 62.300 -0.033 0.000 1.038 149 V CB 1.172 32.977 31.823 -0.031 0.000 0.980 149 V HN 0.544 nan 8.190 nan 0.000 0.481 150 I N 4.269 124.788 120.570 -0.085 0.000 2.396 150 I HA 0.448 4.618 4.170 0.000 0.000 0.289 150 I C 0.918 176.962 176.117 -0.122 0.000 1.056 150 I CA 0.587 61.807 61.300 -0.133 0.000 1.365 150 I CB 0.776 38.596 38.000 -0.301 0.000 1.407 150 I HN 0.752 nan 8.210 nan 0.000 0.509 151 G N 6.613 115.364 108.800 -0.081 0.000 2.481 151 G HA2 0.654 4.614 3.960 0.000 0.000 0.315 151 G HA3 0.654 4.614 3.960 0.000 0.000 0.315 151 G C -0.580 174.293 174.900 -0.045 0.000 1.231 151 G CA -0.778 44.288 45.100 -0.057 0.000 0.968 151 G HN 0.459 nan 8.290 nan 0.000 0.482 152 I N 1.183 121.732 120.570 -0.036 0.000 2.556 152 I HA 0.356 4.526 4.170 0.000 0.000 0.284 152 I C 0.880 176.996 176.117 -0.000 0.000 1.114 152 I CA 0.050 61.339 61.300 -0.019 0.000 1.418 152 I CB 1.177 39.168 38.000 -0.015 0.000 1.394 152 I HN 0.513 nan 8.210 nan 0.000 0.552 153 A N 6.175 129.004 122.820 0.016 0.000 2.350 153 A HA 0.488 4.808 4.320 0.000 0.000 0.318 153 A C -0.355 177.248 177.584 0.033 0.000 1.132 153 A CA -0.588 51.464 52.037 0.025 0.000 0.811 153 A CB 1.448 20.470 19.000 0.036 0.000 1.313 153 A HN 0.731 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.820 119.800 0.033 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 154 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481